Gaussian 09 GINC-KIMIK2073 CBGUSER 000171071 EM64L-G09RevD.01 25-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 228.1652999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,6,8,10,12,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:42ONNNNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s10;s5s11;s1s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s10;s4;s11;s11;s13;s13;s15;s16;s17;s18;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6720.inp" -scrdir="/scratch/" chk=000171071.chk nprocshared=4 mem=3800MB #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 000171071 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 16 14 14 14 14 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 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 14 42 6 7 27 8 10 28 9 11 31 13 40 41 8 19 20 9 21 22 23 24 25 26 12 29 30 13 32 33 14 15 34 35 16 17 36 18 37 18 38 39 1.3625 0.9726 1.4589 1.4558 1.0196 1.4542 1.4633 1.0201 1.4589 1.4558 1.0197 1.4588 1.0192 1.0193 1.5257 1.0976 1.0973 1.5257 1.0972 1.0976 1.0976 1.0973 1.0973 1.0975 1.4931 1.0977 1.0984 1.5258 1.0975 1.0973 1.3949 1.3949 1.0962 1.0958 1.3949 1.395 1.0869 1.395 1.0868 1.3946 1.0861 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 A69 A70 A71 A72 A73 14 6 6 7 8 8 10 9 9 11 13 13 40 2 2 2 8 8 19 2 2 2 9 9 21 3 3 3 6 6 23 4 4 4 7 7 25 3 3 3 12 12 29 4 4 4 13 13 32 10 10 14 5 5 5 11 11 34 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 42 7 27 27 10 28 28 11 31 31 40 41 41 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 29 30 29 30 30 13 32 33 32 33 33 14 15 15 11 34 35 34 35 35 12 16 16 17 36 36 18 37 37 18 38 38 17 39 39 109.0493 110.8782 109.6767 109.862 110.7021 109.3921 109.4306 110.8621 109.7766 109.7835 109.35 109.7059 106.2596 110.1699 110.0674 109.8207 109.619 109.299 107.825 110.1605 109.8386 110.1597 109.4621 109.3787 107.8012 110.1717 110.2009 109.8916 109.4591 109.3012 107.7742 110.1658 109.6807 110.1972 109.4765 109.4359 107.846 112.3273 110.532 109.6818 109.8267 108.7527 105.4771 110.1689 110.0452 109.9848 109.57 109.259 107.7716 120.7342 119.2708 119.995 110.1731 109.0633 108.9802 110.542 110.3331 107.6921 120.765 119.2365 119.9985 120.0019 120.8209 119.177 119.9999 120.7961 119.204 120.0057 120.0032 119.9911 119.9991 120.0067 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 7 7 7 27 27 27 6 6 6 27 27 27 10 10 10 28 28 28 8 8 8 28 28 28 11 11 11 31 31 31 9 9 9 31 31 31 40 40 40 41 41 41 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 29 29 30 30 4 4 4 32 32 32 33 33 33 10 10 15 15 10 10 14 14 1 1 12 12 12 12 36 36 14 14 37 37 15 15 38 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 12 16 8 19 20 8 19 20 9 21 22 9 21 22 6 23 24 6 23 24 12 29 30 12 29 30 7 25 26 7 25 26 13 32 33 13 32 33 11 34 35 11 34 35 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 14 15 14 15 14 15 5 34 35 5 34 35 5 34 35 1 16 1 16 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -179.9823 0.013 -179.5532 59.4488 -59.1116 58.9414 -62.0566 179.383 -178.4466 60.9039 -57.6945 -57.0502 -177.6996 63.7019 178.8794 57.9932 -60.6299 58.2128 -62.6734 178.7035 179.5653 -57.3863 58.5008 -59.791 63.2574 179.1444 178.8714 -60.5591 58.0203 57.4084 177.978 -63.4427 179.6965 -59.3815 59.2003 -58.8446 62.0773 -179.3408 -177.0131 -55.5147 61.7999 -60.8459 60.6525 177.9671 179.2501 -59.4204 58.405 -59.484 61.8456 179.6709 58.4951 179.8246 -62.3501 179.2517 58.5595 -59.442 -59.873 179.4347 61.4332 58.0321 -62.6601 179.3384 89.993 -90.0004 -33.4508 146.5558 -148.4104 31.5961 179.2445 58.6303 -60.3797 58.0385 -62.5757 178.4142 -59.8237 179.562 60.552 -0.006 179.9987 179.9874 -0.0078 179.9977 0.1178 0.0042 -179.8757 -179.9843 0.0028 0.011 179.9981 -0.0037 -179.9647 179.8782 -0.0828 -0.0106 179.9881 -179.9978 0.0008 0.0069 -179.9918 179.9679 -0.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 9048 LenP2D= 28322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00337 0.00383 0.00429 0.00451 0.00659 0.00802 0.00920 0.00926 0.00967 0.00984 0.01670 0.01788 0.02129 0.02155 0.02156 0.02159 0.02160 0.02169 0.02186 0.02192 0.02448 0.02587 0.02650 0.02983 0.04364 0.04379 0.04384 0.04418 0.04445 0.04751 0.05493 0.05610 0.05623 0.05640 0.05654 0.05663 0.05687 0.06692 0.09063 0.09078 0.09107 0.09118 0.09127 0.09157 0.10006 0.11482 0.11721 0.11811 0.12584 0.12674 0.12682 0.12689 0.12781 0.12807 0.13634 0.15870 0.15976 0.16000 0.16002 0.16008 0.16147 0.16323 0.21411 0.21830 0.21874 0.21948 0.21976 0.22086 0.22258 0.22545 0.22769 0.23111 0.23811 0.24416 0.25058 0.25468 0.29647 0.29807 0.29861 0.32078 0.33072 0.33815 0.33840 0.33910 0.33942 0.33952 0.33975 0.33982 0.33986 0.33995 0.34032 0.34059 0.34111 0.34171 0.34212 0.35157 0.35205 0.35273 0.35282 0.36435 0.37052 0.37133 0.37325 0.37525 0.38269 0.40128 0.42203 0.43424 0.44080 0.44383 0.44414 0.44466 0.44891 0.45926 0.46684 0.47549 0.47888 0.49198 0.53023 RFO step: Lambda=-1.35850603D-07. 1 2 3 0.00151737 0.00000202 0.00000000 0.00000110 0.00000069 0.00000069 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 A69 A70 A71 A72 A73 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 2.67558 1.86890 2.79264 2.79396 1.94808 2.79176 2.80601 1.94851 2.79419 2.79157 1.94782 2.78604 1.93316 1.93555 2.90805 2.12117 2.08963 2.91046 2.09732 2.11123 2.12479 2.09066 2.09726 2.11088 2.87192 2.11790 2.09120 2.91215 2.12096 2.08920 2.68475 2.67131 2.11791 2.08731 2.66947 2.67428 2.07179 2.67024 2.07551 2.66855 2.06896 2.06994 1.93215 2.00104 1.93675 1.93876 1.97623 1.94012 1.91086 2.00541 1.94035 1.94104 2.00570 1.99701 1.96133 1.93122 1.96881 1.89878 1.90180 1.90057 1.86036 1.93239 1.87931 1.98423 1.90904 1.89344 1.86326 1.92689 1.96761 1.90372 1.90316 1.90075 1.85960 1.93177 1.87817 1.98590 1.90746 1.89541 1.86277 1.96229 1.94872 1.88612 1.89770 1.90150 1.86447 1.93168 1.97286 1.90049 1.90248 1.89357 1.85996 2.10878 2.12659 2.04769 1.92610 1.98829 1.89909 1.89528 1.89053 1.86133 2.03347 2.12371 2.12600 2.12656 2.06748 2.08914 2.08667 2.09875 2.09776 2.08742 2.09627 2.09949 2.09200 2.08877 2.10241 3.09809 -0.04500 -3.11784 1.02979 -1.03060 0.95141 -1.18416 3.03865 3.08279 0.99659 -1.06378 -0.98749 -3.07368 1.14914 -3.13142 1.01846 -1.04349 0.99217 -1.14113 3.08010 -3.13345 -0.99500 1.05053 -0.95790 1.18055 -3.05711 -3.06600 -0.98278 1.07722 0.99332 3.07654 -1.14665 3.07980 -1.06370 0.99980 -0.97987 1.15982 -3.05987 2.85263 -1.29336 0.78055 -1.12294 1.01425 3.08816 -3.06999 -0.89924 1.12347 -0.89574 1.27501 -2.98547 1.12703 -2.98540 -0.96270 3.12634 1.06086 -0.96503 -1.08861 3.12909 1.10320 0.93762 -1.12786 3.12943 1.08793 -2.07119 -1.07904 2.04502 -3.10496 0.01910 3.09780 0.90691 -1.10809 0.91763 -1.27325 2.99493 -1.10121 2.99109 0.97608 -0.02010 3.12299 3.13826 -0.00184 -3.11885 0.02607 0.00580 -3.13247 3.14015 -0.00189 -0.00302 3.13813 -0.00485 3.14011 3.13337 -0.00485 0.00405 -3.14108 -3.13710 0.00096 -0.00023 -3.13825 3.13799 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00007 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00007 -0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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-0.00100 0.00014 0.00028 0.00023 0.00027 0.00041 0.00036 0.00015 0.00029 0.00024 0.00063 0.00045 0.00062 0.00044 0.00071 0.00053 0.00013 0.00012 0.00012 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 -0.00036 -0.00018 -0.00019 -0.00001 0.00034 0.00000 0.00016 -0.00018 0.00020 0.00049 0.00001 0.00030 -0.00032 0.00011 0.00002 0.00046 -0.00017 0.00023 -0.00046 -0.00006 0.00032 -0.00008 -0.00012 -0.00052 -0.00017 0.00001 -0.00019 -0.00018 -0.00007 -0.00040 -0.00042 -0.00004 -0.00014 -0.00021 -0.00007 -0.00012 -0.00001 0.00001 0.00007 0.00005 0.00001 0.00009 0.00002 0.00002 0.00010 0.00003 0.00000 0.00001 0.00016 0.00010 0.00003 0.00007 0.00005 -0.00001 -0.00001 0.00005 0.00006 0.00000 0.00011 -0.00005 -0.00002 -0.00006 0.00002 0.00003 0.00000 0.00001 0.00008 0.00021 0.00020 0.00025 0.00057 0.00003 0.00011 0.00049 0.00014 0.00024 0.00011 -0.00008 -0.00002 0.00006 0.00012 -0.00009 -0.00017 0.00017 -0.00010 0.00013 0.00014 0.00002 -0.00010 -0.00010 -0.00010 0.00003 0.00022 0.00004 -0.00016 0.00009 -0.00022 -0.00010 0.00006 0.00017 0.00002 -0.00016 0.00001 -0.00018 0.00011 0.00045 0.00004 -0.00012 -0.00031 0.00000 0.00015 -0.00004 -0.00020 0.00014 -0.00004 0.00014 -0.00018 0.00005 -0.00009 0.00016 0.00009 -0.00019 0.00001 0.00002 0.00011 0.00003 -0.00014 0.00005 -0.00013 0.00008 0.00009 -0.00010 0.00001 -0.00007 0.00009 -0.00002 0.00002 0.00003 -0.00004 0.00306 0.00270 -0.00008 0.00001 0.00011 -0.00076 -0.00067 -0.00057 -0.00105 -0.00110 -0.00108 -0.00039 -0.00044 -0.00042 -0.00017 -0.00014 -0.00002 -0.00077 -0.00073 -0.00061 0.00057 0.00057 0.00053 0.00110 0.00110 0.00106 0.00119 0.00120 0.00136 0.00032 0.00033 0.00049 -0.00228 -0.00243 -0.00241 -0.00146 -0.00161 -0.00160 0.00353 0.00333 0.00352 0.00353 0.00333 0.00352 0.00009 0.00027 -0.00003 0.00017 0.00035 0.00005 0.00006 0.00024 -0.00006 0.00036 0.00033 0.00040 0.00055 0.00052 0.00059 0.00033 0.00030 0.00036 0.00140 0.00190 0.00136 0.00185 0.00178 0.00227 -0.00064 -0.00065 -0.00058 -0.00069 -0.00069 -0.00062 -0.00061 -0.00062 -0.00055 -0.00086 -0.00050 -0.00133 -0.00097 0.00018 -0.00007 0.00065 0.00041 0.00113 0.00105 0.00075 0.00067 -0.00013 -0.00010 0.00012 0.00015 -0.00018 0.00010 -0.00011 0.00017 -0.00012 -0.00040 -0.00015 -0.00043 2.67541 1.86891 2.79245 2.79377 1.94802 2.79136 2.80558 1.94848 2.79405 2.79136 1.94776 2.78591 1.93314 1.93555 2.90812 2.12122 2.08963 2.91055 2.09734 2.11125 2.12490 2.09069 2.09726 2.11089 2.87208 2.11800 2.09124 2.91222 2.12101 2.08918 2.68473 2.67137 2.11796 2.08731 2.66958 2.67422 2.07177 2.67017 2.07552 2.66858 2.06896 2.06995 1.93224 2.00124 1.93695 1.93901 1.97680 1.94015 1.91097 2.00590 1.94049 1.94128 2.00581 1.99693 1.96131 1.93127 1.96894 1.89869 1.90163 1.90074 1.86027 1.93252 1.87945 1.98424 1.90894 1.89333 1.86316 1.92692 1.96782 1.90376 1.90300 1.90084 1.85938 1.93167 1.87823 1.98607 1.90748 1.89525 1.86278 1.96211 1.94882 1.88657 1.89774 1.90138 1.86415 1.93167 1.97301 1.90045 1.90228 1.89371 1.85992 2.10892 2.12641 2.04773 1.92601 1.98845 1.89918 1.89509 1.89054 1.86135 2.03358 2.12374 2.12587 2.12662 2.06734 2.08922 2.08676 2.09865 2.09777 2.08736 2.09636 2.09946 2.09202 2.08880 2.10237 3.10114 -0.04230 -3.11791 1.02980 -1.03048 0.95064 -1.18483 3.03807 3.08174 0.99550 -1.06486 -0.98788 -3.07412 1.14872 -3.13159 1.01833 -1.04351 0.99141 -1.14186 3.07949 -3.13288 -0.99443 1.05106 -0.95680 1.18165 -3.05605 -3.06481 -0.98158 1.07858 0.99364 3.07687 -1.14616 3.07752 -1.06613 0.99738 -0.98133 1.15821 -3.06147 2.85616 -1.29002 0.78407 -1.11941 1.01759 3.09168 -3.06990 -0.89897 1.12344 -0.89557 1.27536 -2.98541 1.12708 -2.98516 -0.96276 3.12671 1.06119 -0.96463 -1.08805 3.12962 1.10379 0.93795 -1.12756 3.12980 1.08933 -2.06930 -1.07768 2.04687 -3.10319 0.02137 3.09716 0.90627 -1.10867 0.91694 -1.27395 2.99430 -1.10183 2.99047 0.97553 -0.02095 3.12249 3.13693 -0.00281 -3.11868 0.02600 0.00645 -3.13206 3.14127 -0.00084 -0.00227 3.13880 -0.00498 3.14002 3.13349 -0.00470 0.00387 -3.14098 -3.13721 0.00113 -0.00035 -3.13866 3.13784 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.006041 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.061351e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 14 42 6 7 27 8 10 28 9 11 31 13 40 41 8 19 20 9 21 22 23 24 25 26 12 29 30 13 32 33 14 15 34 35 16 17 36 18 37 18 38 39 1.4159 0.989 1.4778 1.4785 1.0309 1.4773 1.4849 1.0311 1.4786 1.4772 1.0307 1.4743 1.023 1.0242 1.5389 1.1225 1.1058 1.5401 1.1099 1.1172 1.1244 1.1063 1.1098 1.117 1.5198 1.1207 1.1066 1.541 1.1224 1.1056 1.4207 1.4136 1.1207 1.1046 1.4126 1.4152 1.0963 1.413 1.0983 1.4121 1.0948 1.0954 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 7 8 8 10 9 9 11 13 13 40 2 2 2 8 8 19 2 2 2 9 9 21 3 3 3 6 6 23 4 4 4 7 7 25 3 3 3 12 12 29 4 4 4 13 13 32 10 10 14 5 5 5 11 11 34 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 42 7 27 27 10 28 28 11 31 31 40 41 41 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 29 30 29 30 30 13 32 33 32 33 33 14 15 15 11 34 35 34 35 35 12 16 16 17 36 36 18 37 37 18 38 38 17 39 39 110.7042 114.6509 110.9678 111.0828 113.2296 111.1609 109.4844 114.9015 111.1739 111.2133 114.9179 114.4201 112.376 110.6505 112.8046 108.792 108.9651 108.8946 106.5909 110.7179 107.6763 113.6878 109.3797 108.4859 106.7567 110.4029 112.7357 109.0753 109.043 108.9047 106.5474 110.6825 107.611 113.7837 109.2895 108.599 106.7289 112.431 111.6531 108.0667 108.7302 108.9476 106.8262 110.6768 113.0365 108.8902 109.0041 108.4938 106.5678 120.8241 121.8448 117.3239 110.3575 113.9206 108.8098 108.5915 108.3193 106.6466 116.5092 121.6797 121.8111 121.8432 118.4576 119.6989 119.5576 120.2496 120.1928 119.6006 120.1074 120.2917 119.8627 119.6777 120.4593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 42 42 7 7 7 27 27 27 6 6 6 27 27 27 10 10 10 28 28 28 8 8 8 28 28 28 11 11 11 31 31 31 9 9 9 31 31 31 40 40 40 41 41 41 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 29 29 30 30 4 4 4 32 32 32 33 33 33 10 10 15 15 10 10 14 14 1 1 12 12 12 12 36 36 14 14 37 37 15 15 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 12 16 8 19 20 8 19 20 9 21 22 9 21 22 6 23 24 6 23 24 12 29 30 12 29 30 7 25 26 7 25 26 13 32 33 13 32 33 11 34 35 11 34 35 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 14 15 14 15 14 15 5 34 35 5 34 35 5 34 35 1 16 1 16 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 177.5072 -2.5784 -178.6389 59.0024 -59.0488 54.5115 -67.8472 174.1016 176.6307 57.1005 -60.9498 -56.5788 -176.109 65.8407 -179.4169 58.3537 -59.7876 56.8473 -65.3821 176.4766 -179.5336 -57.0094 60.1909 -54.8839 67.6403 -175.1594 -175.6691 -56.309 61.72 56.913 176.273 -65.6979 176.4595 -60.9454 57.2841 -56.1425 66.4526 -175.3179 163.4438 -74.1038 44.7223 -64.3399 58.1125 176.9386 -175.8977 -51.5225 64.37 -51.3223 73.0529 -171.0546 64.5739 -171.0509 -55.1584 179.1264 60.7829 -55.292 -62.3727 179.2838 63.2089 53.7217 -64.6218 179.3034 62.3336 -118.6707 -61.8247 117.171 -177.9012 1.0945 177.4906 51.9623 -63.489 52.5762 -72.9521 171.5966 -63.0949 171.3767 55.9254 -1.1514 178.9343 179.8088 -0.1054 -178.6971 1.4937 0.3321 -179.4771 179.9171 -0.1082 -0.173 179.8017 -0.2779 179.9152 179.529 -0.2779 0.2322 -179.9705 -179.7426 0.0548 -0.013 -179.8088 179.7935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,6,8,10,12,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:42ONNNNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s10;s5s11;s1s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s10;s4;s11;s11;s13;s13;s15;s16;s17;s18;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.653068 0.000000 3.468920 3.725378 0.000000 10.075765 3.726742 7.290279 0.000000 13.672124 7.291600 10.963344 3.726859 0.000000 5.493164 1.458872 2.443895 4.847337 8.533130 0.000000 7.730767 1.455806 4.843778 2.447620 6.148465 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4.797029 8.826074 9.093016 4.236297 4.771853 6.480718 9.868332 11.335792 11.471202 3.047493 3.083244 2.445314 1.784762 0.000000 4.571305 7.227743 3.812578 10.876060 14.557055 6.065583 8.463173 4.860227 9.635568 2.757494 12.100745 2.162685 13.347490 3.413762 1.096345 3.911067 2.177622 3.436087 6.421955 5.960534 8.372781 8.875336 5.384032 4.660278 9.888689 9.455696 7.499963 4.403294 3.497754 2.358249 10.849241 12.152170 12.275009 13.256363 13.502660 0.000000 2.721558 8.640520 5.163695 11.988624 15.691399 7.272257 9.582098 6.549105 10.985570 4.739784 13.340366 3.466806 14.347938 2.182883 3.913026 1.098311 3.441949 2.182641 6.795557 7.456758 9.698363 9.390306 6.761391 7.204265 11.042667 11.316298 8.714388 4.618045 4.949762 5.595748 12.075179 13.799165 13.358309 14.346549 14.109023 5.009340 0.000000 5.322928 9.360238 5.692071 12.944448 16.690817 8.048686 10.492880 6.992372 11.790684 4.743988 14.250178 3.458159 15.409448 3.907828 2.180780 3.439513 1.094846 2.180024 8.165945 7.882529 10.347199 10.749377 7.506149 6.991446 12.060884 11.717469 9.650122 5.942982 5.369853 4.719405 12.864771 14.386591 14.444863 15.264554 15.477210 2.507552 4.350214 0.000000 4.639723 9.942253 6.202595 13.427429 17.197960 8.534555 10.963957 7.652046 12.368143 5.473513 14.794208 3.953987 15.853058 3.433458 3.440785 2.174661 2.182244 1.095365 8.314315 8.496627 10.911654 10.964984 8.045252 8.001959 12.552439 12.517520 10.148336 6.022045 5.914809 5.933349 13.400703 15.113276 14.918470 15.750339 15.744732 4.346915 2.507721 2.519650 0.000000 13.933021 8.300596 11.999253 4.576018 1.022983 9.532421 7.047958 10.780743 5.848355 13.248276 3.387961 14.493447 2.119183 14.810249 15.512874 16.055888 16.716355 16.969407 9.663219 9.658629 7.232326 7.008384 10.764007 10.909236 5.939912 6.184627 8.373735 12.032909 13.319749 13.361880 4.772823 3.674102 3.596556 2.637805 2.385294 15.432451 16.385707 17.518435 17.946457 0.000000 13.600724 7.664369 11.414850 4.122741 1.024248 8.977950 6.539921 10.119304 5.191863 12.587325 2.777381 13.899938 2.114534 14.369511 14.834441 15.658564 16.094265 16.479094 9.300725 9.061594 6.673096 6.769798 10.130734 10.087980 5.372700 5.234178 7.776542 11.589314 12.679412 12.571219 4.285454 2.532366 3.156705 2.538244 2.998411 14.644791 16.094229 16.838363 17.489099 1.700979 0.000000 0.988981 6.837588 3.883034 10.090559 13.702929 5.609183 7.758126 4.998959 9.084613 3.817016 11.381439 3.252744 12.402655 1.993195 4.410293 2.523071 4.690132 3.926118 4.992913 6.056818 8.063811 7.476606 4.988937 5.872762 9.012373 9.515619 6.759836 3.077588 3.751409 4.897718 10.305240 11.904339 11.296319 12.514378 12.112699 5.369915 2.349331 5.771282 4.643159 14.386555 14.155793 0.000000 1.8642106 0.0731914 0.0719852 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= 210 212 212 212 213 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 8972 LenP2D= 28049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.58D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 211 211 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -802.492810340216 -802.602804570166 -0.109994229950 -802.853311359256 -0.250506789091 -802.858245053939 -0.004933694683 -802.866612513661 -0.008367459722 -802.867604813253 -0.000992299592 -802.867614085409 -0.000009272157 -802.867617130846 -0.000003045437 -802.867781010282 -0.000163879436 -802.867781119613 -0.000000109331 -802.867781172515 -0.000000052902 -802.867781248991 -0.000000076476 -802.867781253132 -0.000000004140 -802.867781253233 -0.000000000101 -802.867781253238 -0.000000000005 -802.867781253246 -0.000000000008 -802.867781253 16 8.001412642476e+02 -4.284670214726e+03 1.474707182216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 498073600 MDV= 157121608 LenX= 157121608 LenY= 157069183 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31099897e-01 3.75768184e-02 4.14890847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 7 7 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 1 1 1 1 1 1 1 0.027363657 0.019871742 -0.011176301 -0.001775498 -0.012003876 -0.004836784 -0.002454168 -0.010129823 0.004426829 -0.001255225 0.011975720 0.004303476 0.013115225 0.002132441 -0.005652108 -0.005569488 -0.003682439 -0.010286177 0.008521356 0.003262468 -0.006853814 0.007678184 -0.004987672 0.006690874 -0.007314548 -0.002851984 0.007986328 -0.003597343 0.001401250 -0.007842703 0.007719409 0.003611810 0.011806808 0.016008063 -0.002894369 -0.010612624 -0.001810175 0.003174793 -0.001261882 -0.016710388 -0.015526083 0.007050924 -0.005056562 -0.004216420 0.002381977 -0.011513419 -0.000483618 0.006316704 -0.006052504 -0.014489531 0.001834739 -0.008880141 0.000766426 0.004954867 -0.005437505 0.008901603 0.012952427 -0.000362765 -0.004299911 0.001795090 -0.001890634 -0.006437820 0.002896128 0.004598716 0.006749163 0.012104484 0.005137068 0.011812740 -0.011134288 0.000643674 -0.003972504 -0.002812711 0.001734852 0.006272275 -0.002922516 -0.004332772 -0.006866827 -0.012041165 0.001010197 0.007074248 -0.007922658 -0.002647260 0.004526100 0.009657521 -0.001182245 0.011219075 -0.007092761 0.003429334 -0.006139854 -0.001092430 -0.000920705 -0.006887945 0.007991555 0.005980833 -0.009276866 -0.013190172 0.000592047 0.004413855 -0.001627521 -0.010632401 -0.010864124 0.010507955 -0.003446964 0.004489969 0.002168624 0.005505747 -0.002282003 -0.002818054 -0.003290973 0.007717086 0.002546697 -0.003010350 -0.005636046 0.000819257 -0.005768593 -0.000000701 0.002999705 0.010887277 0.005914134 0.004656310 0.000496524 -0.004933625 -0.011866260 -0.005509538 0.013577144 0.004193650 0.027363657 0.007709894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.888857796653 -802.888875001730 -0.000017205076 -802.888874735553 0.000000266177 -802.888875200530 -0.000000464977 -802.888875203196 -0.000000002666 -802.888875204639 -0.000000001443 -802.888875204762 -0.000000000123 -802.888875204742 0.000000000021 -802.888875205 8 7.988025721452e+02 -4.253657375878e+03 1.460186323386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 498073600 MDV= 157121608 LenX= 157121608 LenY= 157069183 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= 26106 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 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 -18.799201 -13.970811 -13.970459 -13.966561 -13.964210 -9.968552 -9.915984 -9.912942 -9.912339 -9.911526 -9.910109 -9.908608 -9.908167 -9.907065 -9.906578 -9.906104 -9.905349 -9.901894 -0.974165 -0.822402 -0.813344 -0.801727 -0.785623 -0.774129 -0.697443 -0.673110 -0.670388 -0.639138 -0.605299 -0.577948 -0.568587 -0.537882 -0.530678 -0.528353 -0.526602 -0.491377 -0.448117 -0.442285 -0.431638 -0.425076 -0.420681 -0.410378 -0.400231 -0.397894 -0.391260 -0.384761 -0.376785 -0.372056 -0.364888 -0.353129 -0.350557 -0.341484 -0.334893 -0.329030 -0.321907 -0.313179 -0.304782 -0.299656 -0.297265 -0.293815 -0.290883 -0.284544 -0.280481 -0.224440 -0.198927 -0.169920 -0.163469 -0.157029 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13229 0.85947 0.94445 0.90582 1.17353 1.03246 1.25071 0.43636 0.26566 0.46531 1.15936 0.83102 0.83348 0.76167 0.89602 1.14367 1.00328 0.08843 0.33042 0.23790 1.15939 0.83095 0.83529 0.77636 0.88159 1.14746 1.00610 0.08629 0.33910 0.24559 1.15935 0.83103 0.83275 0.76082 0.89767 1.14488 1.00172 0.09004 0.33418 0.23967 1.15928 0.83127 0.82942 0.75941 0.91538 1.08842 1.07887 0.18066 0.36332 0.37591 1.17434 0.81422 0.73241 0.61970 0.80443 0.94131 0.87978 0.04465 0.24222 0.12352 1.17434 0.81423 0.73166 0.62061 0.82039 0.94137 0.86469 0.04102 0.23623 0.12865 1.17434 0.81422 0.73219 0.61910 0.80769 0.93946 0.87821 0.04164 0.23206 0.12363 1.17434 0.81423 0.73182 0.62037 0.81982 0.94153 0.86428 0.04087 0.23719 0.12825 1.17430 0.81418 0.72819 0.69047 0.82360 0.95268 0.86754 0.04018 0.25288 0.13592 1.17436 0.81425 0.73567 0.59629 0.80359 0.93845 0.87951 0.02559 0.24280 0.11931 1.17436 0.81394 0.75501 0.38250 0.89472 0.87988 0.82084 -0.06993 -0.11164 0.07020 1.17436 0.81428 0.73207 0.61593 0.79586 0.94187 0.87892 0.05837 0.23398 0.14240 1.17446 0.81386 0.77143 0.36735 0.84726 0.80872 0.86960 0.03980 0.03573 0.11635 1.17441 0.81404 0.75467 0.54859 0.89153 0.89545 0.81826 0.09498 0.18620 0.23417 1.17433 0.81413 0.74496 0.52987 0.88448 0.90658 0.84338 0.08224 0.18618 0.22678 1.17439 0.81418 0.75216 0.51887 0.89623 0.89801 0.81843 0.10311 0.12147 0.15223 1.17442 0.81416 0.75622 0.52130 0.90395 0.87946 0.81775 0.14411 0.01545 0.18263 0.51242 0.32232 0.51491 0.25544 0.51591 0.28938 0.51156 0.28577 0.51188 0.32845 0.51520 0.26061 0.51580 0.28973 0.51164 0.28430 0.50722 0.25644 0.49988 0.21417 0.50886 0.29551 0.51662 0.27007 0.50715 0.25680 0.51268 0.32203 0.51463 0.25567 0.51422 0.31835 0.51485 0.25756 0.51622 0.24894 0.51327 0.27119 0.51574 0.25670 0.51581 0.25697 0.50285 0.21924 0.50290 0.23558 0.48318 0.15891 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 42 O N N N N 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 H H H H H H H -0.466062 -0.285244 -0.308124 -0.292102 -0.581933 -0.376585 -0.373185 -0.362540 -0.372699 -0.479932 -0.329829 0.390112 -0.388029 0.155442 -0.412303 -0.392923 -0.249092 -0.209440 0.165255 0.229649 0.194712 0.202662 0.159671 0.224195 0.194476 0.204061 0.236333 0.285943 0.195632 0.213309 0.236054 0.165292 0.229697 0.167439 0.227592 0.234843 0.215543 0.227557 0.227228 0.277903 0.261520 0.357905 0.00000 -3.04706142e-01 3.41129145e-01 4.62304258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7745 0.8671 1.1751 1.6530 -85.2276 -102.8973 -110.0076 -16.6905 1.4734 5.2264 14.1499 -3.5197 -10.6301 -16.6905 1.4734 5.2264 15.7713 20.7617 -1.6917 -60.1326 -82.9657 119.3105 -27.4901 8.4596 8.2516 -29.5438 -14969.5648 -454.0254 -471.5503 -916.7107 391.0394 -144.1938 -24.4906 0.4220 -65.2212 -2909.6811 -3099.0672 -142.2257 214.2668 -26.2745 -57.5294 0 -802.8888752 6.514E-9 2.269E-5 10.5200777,-2.6168438,-7.9032339,-12.4090041,1.0954411,3.8857332 C01 [X(C13H24N4O1)] -0.3047061 0.3411291 0.4623043 @ -0.000011318 -0.000028037 -0.000000466 -0.000009894 0.000025218 0.000032611 -0.000003596 -0.000027114 -0.000091856 0.000016179 -0.000024706 -0.000026197 -0.000003172 0.000012192 0.000015000 0.000027180 -0.000006109 -0.000028485 -0.000030246 -0.000015955 -0.000040328 -0.000070460 0.000016932 0.000081707 0.000023335 0.000016454 0.000020995 0.000090685 -0.000017893 0.000046316 -0.000030517 0.000010456 0.000014591 -0.000008019 0.000000338 -0.000008069 0.000038833 -0.000001759 -0.000000095 0.000011177 0.000060148 -0.000005048 -0.000024880 -0.000023608 0.000059103 -0.000039163 -0.000020464 -0.000008607 0.000004332 -0.000006628 -0.000026220 0.000030192 0.000003784 0.000022523 -0.000010133 0.000000966 0.000003900 0.000009969 0.000003320 0.000008959 0.000010419 -0.000002458 0.000017845 0.000003499 0.000003974 0.000000672 0.000016676 0.000003371 -0.000018337 -0.000000143 0.000001120 -0.000014196 0.000006861 0.000004164 -0.000006995 -0.000018677 -0.000004984 -0.000000767 0.000000741 -0.000012938 0.000001913 -0.000005602 0.000003328 -0.000005002 0.000003595 0.000003734 -0.000020456 -0.000024219 0.000007782 -0.000020485 -0.000004689 -0.000000467 -0.000008651 0.000013772 -0.000005071 0.000002841 -0.000008534 -0.000004859 -0.000006723 -0.000008748 0.000000559 0.000008862 -0.000006401 0.000007876 -0.000011423 0.000014583 0.000008024 -0.000000627 0.000003445 0.000012098 -0.000011634 -0.000001897 -0.000000330 0.000010720 -0.000007434 0.000002749 -0.000005648 -0.000001118 -0.000013082 -0.000001523 -0.000010046 0.000004256 -0.000013825 0.000013432 0.000003619 0.000033105 228.1652999999999 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,6,8,10,12,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:42ONNNNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s10;s5s11;s1s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s10;s4;s11;s11;s13;s13;s15;s16;s17;s18;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000171071 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H24N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,6,8,10,12,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:42ONNNNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s10;s5s11;s1s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s10;s4;s11;s11;s13;s13;s15;s16;s17;s18;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7733.inp" -scrdir="/scratch/" chk=000171071-Freq.chk nprocshared=4 mem=3GB #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 000171071 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 16 14 14 14 14 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 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000041 0.076012 0.026779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.7795914845 228 528 228 69 69 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 42 42 42 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 0 228.1652999999999 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,6,8,10,12,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:42ONNNNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s10;s5s11;s1s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s10;s4;s11;s11;s13;s13;s15;s16;s17;s18;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.124376 0.000000 2.961267 3.778926 0.000000 9.543640 3.786282 7.442538 0.000000 13.204703 7.442044 11.178748 3.777704 0.000000 4.875918 1.477803 2.477050 4.969983 8.721052 0.000000 7.147430 1.478497 4.963625 2.483347 6.246652 2.488468 0.000000 4.119639 2.481143 1.477334 6.253724 9.921087 1.538874 3.834437 0.000000 8.462707 2.483777 6.249334 1.478620 4.965654 3.835406 1.540150 4.957734 0.000000 2.831763 4.952824 1.484873 8.714671 12.393585 3.825618 6.267057 2.473417 7.430910 0.000000 10.829805 4.972113 8.724335 1.477233 2.475708 6.281100 3.836093 7.448641 2.491574 9.921478 0.000000 2.412197 6.253019 2.497325 9.939699 13.672323 4.972592 7.460023 3.826144 8.733167 1.519753 11.214195 0.000000 11.917558 6.253149 9.918165 2.482876 1.474308 7.444360 4.956062 8.728445 3.837691 11.191839 1.541045 12.414263 0.000000 1.415854 6.761787 3.120515 10.317360 14.046540 5.428973 7.854121 4.499310 9.195287 2.557488 11.628401 1.420707 12.748881 0.000000 3.696366 7.274224 3.595628 10.939223 14.671621 6.006448 8.475373 4.856105 9.732806 2.564156 12.212478 1.413596 13.418442 2.420819 0.000000 2.469998 8.096910 4.445763 11.577045 15.317700 6.719884 9.122993 5.868798 10.508787 3.865813 12.920754 2.475820 13.989515 1.412622 2.814743 0.000000 4.228273 8.536871 4.797087 12.143651 15.902223 7.202306 9.671783 6.151911 10.990250 3.871574 13.457580 2.472213 14.612091 2.813016 1.415166 2.444971 0.000000 3.750386 8.898421 5.139881 12.434553 16.202736 7.509634 9.960764 6.577610 11.340835 4.378194 13.783150 2.858634 14.876150 2.441612 2.443574 1.413029 1.412137 0.000000 4.404878 2.174790 2.656516 5.197604 8.926916 1.122474 2.800483 2.179640 4.237596 4.069947 6.557644 5.010906 7.596468 5.166756 6.171553 6.395207 7.242268 7.336662 0.000000 5.318058 2.111746 2.754188 5.104217 8.860469 1.105782 2.731376 2.166329 4.126976 4.129790 6.472543 5.123250 7.542434 5.664476 5.974601 6.855891 7.120571 7.506311 1.786484 0.000000 7.433295 2.101005 5.087594 2.752207 6.455994 2.700603 1.109853 4.111020 2.176751 6.440747 4.157715 7.541963 5.115197 7.996579 8.434708 9.200380 9.591302 9.936096 3.099163 2.471328 0.000000 6.988508 2.182052 5.197815 2.672406 6.315327 2.826074 1.117214 4.247651 2.170571 6.564319 4.052250 7.644054 4.958141 7.837187 8.753369 9.053160 9.868124 10.000627 2.676712 3.163835 1.787432 0.000000 4.157780 2.665115 2.175027 6.366282 9.899642 2.182088 4.080208 1.124393 5.003626 2.773116 7.444755 4.187513 8.782960 4.739355 5.327399 6.150162 6.620332 6.966567 2.598867 3.089651 4.617648 4.417740 0.000000 4.937898 2.757665 2.115364 6.421186 10.001572 2.166863 4.129755 1.106328 5.075277 2.719870 7.535145 4.130501 8.873193 5.074342 4.905661 6.407625 6.276220 6.920027 3.087816 2.454725 4.277731 4.779280 1.787958 0.000000 8.424091 2.738520 6.427694 2.100240 5.067988 4.142458 2.175563 5.088770 1.109824 7.515543 2.697756 8.860284 4.099191 9.261910 9.942461 10.606530 11.214580 11.513410 4.445887 4.683471 3.092339 2.526010 4.886164 5.292238 0.000000 8.808264 2.686959 6.352168 2.183175 5.225134 4.068083 2.171917 4.990657 1.117028 7.423752 2.837341 8.786632 4.268719 9.409699 9.677598 10.744101 10.985240 11.469619 4.719140 4.253676 2.519246 3.090677 5.084940 4.861629 1.786936 0.000000 6.076974 1.030881 4.020224 4.054188 7.512298 2.082527 2.084515 2.664589 2.684420 5.033989 5.069741 6.393676 6.417197 6.838258 7.504412 8.212051 8.782643 9.092368 2.540183 2.979939 2.975398 2.539285 2.395204 3.042258 2.500994 2.958105 0.000000 2.262171 4.031878 1.031109 7.530261 11.264922 2.679774 5.068919 2.084583 6.428268 2.071089 8.849320 2.673777 9.965724 2.787179 3.943780 4.082209 4.954849 5.008380 2.407723 3.068248 5.261473 5.077706 2.527137 2.985617 6.546768 6.701567 4.197387 0.000000 2.823679 5.110886 2.165417 8.873583 12.460381 4.176643 6.489877 2.746619 7.536334 1.120745 9.999079 2.158608 11.316787 2.862133 3.259709 4.188769 4.472895 4.843146 4.357991 4.724264 6.840670 6.745841 2.570107 3.083579 7.455820 7.559068 4.962105 2.507519 0.000000 3.918796 5.102259 2.109178 8.842412 12.467126 4.119047 6.456709 2.709524 7.517339 1.106616 9.995113 2.150909 11.312855 3.454394 2.629528 4.626112 4.042779 4.857303 4.620194 4.284881 6.550602 6.924547 3.107730 2.484600 7.664242 7.345368 5.251739 2.967707 1.788488 0.000000 9.746277 4.065223 7.538936 1.030742 4.038326 5.081180 2.687637 6.440077 2.085603 8.859953 2.084840 10.019936 2.681641 10.429348 10.939740 11.641679 12.109522 12.431426 5.342870 4.990570 2.520748 2.941107 6.723304 6.550443 2.975499 2.540955 4.555382 7.658472 9.143482 8.945522 0.000000 11.281874 5.232008 8.980771 2.177045 2.665972 6.591793 4.257780 7.648353 2.822530 10.104553 1.122364 11.447064 2.181964 11.986347 12.362952 13.301868 13.649173 14.082875 7.037018 6.718111 4.470746 4.721215 7.673207 7.572217 3.119172 2.711098 5.369854 9.227754 10.202235 10.055830 2.537415 0.000000 10.771950 5.084687 8.826527 2.112337 2.735027 6.450312 4.117781 7.511846 2.723408 9.957737 1.105557 11.285020 2.162849 11.652492 12.351385 12.971085 13.611839 13.895682 6.671094 6.818481 4.688196 4.239164 7.342252 7.659110 2.456462 3.157959 4.956035 8.909237 9.911633 10.079308 2.982752 1.785947 0.000000 12.017484 6.379469 9.926194 2.661863 2.183942 7.457109 5.007689 8.808601 4.086027 11.246189 2.175357 12.411575 1.120750 12.771161 13.347771 13.969439 14.507715 14.796321 7.631863 7.391176 4.920718 5.051616 9.003633 8.914857 4.608607 4.443707 6.714210 9.997059 11.480247 11.335809 2.410138 2.592016 3.080291 0.000000 11.706036 6.377701 9.935013 2.742835 2.108019 7.483852 5.041042 8.814480 4.104916 11.243897 2.159835 12.410980 1.104555 12.623487 13.484123 13.831619 14.632706 14.792281 7.472933 7.649775 5.292804 4.797030 8.826075 9.093016 4.236297 4.771853 6.480718 9.868333 11.335792 11.471202 3.047493 3.083244 2.445314 1.784762 0.000000 4.571306 7.227743 3.812578 10.876059 14.557055 6.065583 8.463172 4.860226 9.635568 2.757494 12.100744 2.162685 13.347490 3.413763 1.096346 3.911068 2.177622 3.436087 6.421955 5.960535 8.372781 8.875336 5.384032 4.660278 9.888689 9.455695 7.499963 4.403294 3.497754 2.358250 10.849241 12.152170 12.275009 13.256363 13.502660 0.000000 2.721558 8.640520 5.163695 11.988624 15.691399 7.272256 9.582098 6.549105 10.985571 4.739784 13.340366 3.466806 14.347938 2.182882 3.913025 1.098311 3.441948 2.182641 6.795557 7.456758 9.698363 9.390306 6.761390 7.204265 11.042667 11.316298 8.714388 4.618045 4.949762 5.595748 12.075179 13.799165 13.358309 14.346549 14.109023 5.009340 0.000000 5.322929 9.360239 5.692071 12.944448 16.690818 8.048686 10.492879 6.992372 11.790685 4.743988 14.250178 3.458159 15.409449 3.907829 2.180781 3.439513 1.094846 2.180023 8.165945 7.882530 10.347200 10.749378 7.506149 6.991446 12.060885 11.717469 9.650122 5.942982 5.369854 4.719405 12.864771 14.386592 14.444863 15.264555 15.477210 2.507552 4.350214 0.000000 4.639724 9.942254 6.202594 13.427429 17.197960 8.534555 10.963956 7.652046 12.368143 5.473513 14.794208 3.953987 15.853057 3.433458 3.440785 2.174661 2.182245 1.095365 8.314315 8.496627 10.911654 10.964983 8.045252 8.001958 12.552439 12.517520 10.148335 6.022044 5.914810 5.933349 13.400703 15.113276 14.918470 15.750338 15.744732 4.346916 2.507720 2.519650 0.000000 13.933021 8.300595 11.999253 4.576018 1.022982 9.532421 7.047959 10.780743 5.848354 13.248276 3.387961 14.493446 2.119182 14.810248 15.512873 16.055888 16.716354 16.969406 9.663218 9.658628 7.232325 7.008384 10.764007 10.909236 5.939912 6.184627 8.373735 12.032909 13.319748 13.361879 4.772823 3.674101 3.596556 2.637805 2.385294 15.432450 16.385707 17.518435 17.946457 0.000000 13.600725 7.664369 11.414851 4.122742 1.024248 8.977951 6.539922 10.119305 5.191863 12.587325 2.777382 13.899939 2.114534 14.369512 14.834442 15.658565 16.094265 16.479094 9.300726 9.061594 6.673096 6.769798 10.130734 10.087980 5.372700 5.234179 7.776542 11.589314 12.679413 12.571219 4.285454 2.532366 3.156706 2.538245 2.998411 14.644791 16.094230 16.838364 17.489099 1.700978 0.000000 0.988981 6.837589 3.883034 10.090558 13.702930 5.609183 7.758125 4.998959 9.084614 3.817017 11.381439 3.252745 12.402654 1.993195 4.410293 2.523072 4.690133 3.926119 4.992913 6.056818 8.063811 7.476606 4.988937 5.872762 9.012373 9.515618 6.759836 3.077588 3.751410 4.897719 10.305240 11.904340 11.296319 12.514378 12.112699 5.369916 2.349332 5.771283 4.643160 14.386554 14.155793 0.000000 C13H24N4O 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 0 228.1652999999999 AuxInfo=1/0/N:17,18,15,16,13,11,9,7,6,8,10,12,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,12.3,13.3/rA:42ONNNNCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s4s7;s3;s4;s10;s5s11;s1s12;s12;s14;s15;s16s17;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s10;s10;s4;s11;s11;s13;s13;s15;s16;s17;s18;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8642104 0.0731914 0.0719852 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= 12246 NPrTT= 61176 LenC2= 8972 LenP2D= 28049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.58D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 211 211 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -802.545674043103 -802.673161040756 -0.127486997653 -802.875122382361 -0.201961341605 -802.879476853874 -0.004354471513 -802.887720672126 -0.008243818252 -802.888777041726 -0.001056369600 -802.888789721258 -0.000012679533 -802.888794118871 -0.000004397613 -802.888803137338 -0.000009018467 -802.888803200376 -0.000000063038 -802.888803323913 -0.000000123537 -802.888803390540 -0.000000066628 -802.888803397092 -0.000000006552 -802.888803397272 -0.000000000180 -802.888803397345 -0.000000000073 -802.888803397323 0.000000000022 -802.888803397 16 7.988028665644e+02 -4.253657816262e+03 1.460186554816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791416. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.58D+02 7.08D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 8.45D+01 2.20D+00. 126 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.12D-01 5.77D-02. 126 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 4.65D-05 5.60D-04. 60 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.02D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 5.41D-13 6.11D-08. 1 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.87D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.497 -0.907 160.532 -21.298 1.391 123.720 322.469 -3.210 305.176 -51.683 10.368 211.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2144.100S 2017-09-25T01:48:50.000+02:00 -18.79920 -13.97081 -13.97045 -13.96657 -13.96421 -9.96855 -9.91598 -9.91294 -9.91233 -9.91152 -9.91010 -9.90861 -9.90817 -9.90706 -9.90658 -9.90610 -9.90534 -9.90189 -0.97416 -0.82240 -0.81334 -0.80172 -0.78562 -0.77412 -0.69744 -0.67311 -0.67039 -0.63914 -0.60530 -0.57795 -0.56859 -0.53788 -0.53068 -0.52835 -0.52660 -0.49137 -0.44812 -0.44228 -0.43163 -0.42507 -0.42068 -0.41038 -0.40023 -0.39789 -0.39126 -0.38476 -0.37678 -0.37205 -0.36489 -0.35313 -0.35056 -0.34148 -0.33489 -0.32903 -0.32191 -0.31318 -0.30478 -0.29966 -0.29726 -0.29381 -0.29088 -0.28454 -0.28048 -0.22444 -0.19893 -0.16992 -0.16347 -0.15703 -0.15253 -0.03845 -0.02827 0.02577 0.05926 0.07129 0.08000 0.08193 0.09411 0.10342 0.10647 0.11424 0.11877 0.12407 0.13143 0.13386 0.13927 0.13957 0.14420 0.14730 0.15915 0.16324 0.16694 0.16740 0.16855 0.17947 0.18294 0.18669 0.19301 0.19976 0.20447 0.21205 0.21515 0.21771 0.21958 0.22053 0.23364 0.23739 0.24207 0.24753 0.25012 0.26592 0.26915 0.27143 0.28442 0.28924 0.29794 0.30230 0.30345 0.31161 0.31609 0.33335 0.33558 0.34015 0.34797 0.35725 0.36037 0.36589 0.36637 0.37271 0.37451 0.37964 0.39141 0.39722 0.40029 0.40692 0.41313 0.41685 0.43537 0.43951 0.45096 0.46953 0.48089 0.48646 0.49808 0.50264 0.50940 0.51222 0.51810 0.53424 0.54396 0.58117 0.59479 0.61529 0.61598 0.62526 0.63685 0.65290 0.66206 0.69366 0.69764 0.71791 0.73574 0.75862 0.76298 0.78868 0.80410 0.80889 0.84195 0.86649 0.87882 0.88489 0.90948 0.91556 0.91915 0.93836 0.94878 0.95341 0.96676 0.97850 0.98135 0.98791 0.99609 1.00534 1.01519 1.02803 1.04520 1.04961 1.05969 1.07158 1.09942 1.10437 1.12507 1.13589 1.14183 1.15570 1.16578 1.17443 1.19289 1.20066 1.23913 1.24820 1.26328 1.28061 1.29090 1.35082 1.38941 1.45237 1.50989 1.57058 1.62126 1.71924 22.31591 22.51097 22.52794 22.55159 22.57338 22.57971 22.62221 22.63251 22.64664 22.65526 22.66231 22.68560 22.77798 31.46343 31.51889 31.52099 31.53560 41.51416 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 42 O N N N N 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 H H H H H H H -0.466038 -0.285175 -0.308184 -0.292044 -0.581947 -0.376662 -0.373150 -0.362471 -0.372643 -0.479912 -0.329916 0.390299 -0.387985 0.155416 -0.412351 -0.392953 -0.249176 -0.209445 0.165247 0.229663 0.194695 0.202638 0.159639 0.224182 0.194452 0.204035 0.236316 0.285966 0.195616 0.213276 0.236037 0.165296 0.229704 0.167432 0.227584 0.234856 0.215551 0.227587 0.227223 0.277908 0.261528 0.357906 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 O N N N N C C C C C C C C C C C C C -0.108132 -0.048859 -0.022218 -0.056007 -0.042510 0.018247 0.024183 0.021350 0.025844 -0.071019 0.065084 0.390299 0.007031 0.155416 -0.177495 -0.177402 -0.021589 0.017777 0.00000 3.02749252e-01 5.45704941e-01 -1.83006280e-01 2.41496780e+02 -9.06867169e-01 1.60531921e+02 -2.12982166e+01 1.39142572e+00 1.23720252e+02 -10.4786 -3.4902 -2.1259 -0.0009 0.0010 0.0012 12.3187 22.5153 27.7876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1931 22.5092 27.7579 34.1238 53.7503 66.2698 76.2694 97.5926 111.1534 125.4794 141.3795 151.2967 155.7504 167.0312 183.6460 222.1741 233.3092 269.4305 298.5871 310.2579 366.6032 382.4812 421.4273 433.7078 459.1021 487.8638 523.5643 530.7288 557.8741 586.0328 611.4175 689.0420 698.0818 714.5645 743.5436 751.3201 757.4244 804.3802 815.2683 825.5418 834.3669 850.7577 926.3101 954.2589 964.4005 974.3278 990.5691 1016.5634 1023.4509 1038.2290 1047.5247 1069.2933 1076.4163 1083.8522 1106.9324 1118.0402 1131.0881 1136.7287 1146.2109 1150.9015 1157.0873 1161.1723 1171.1857 1196.4426 1215.6160 1217.0321 1235.8261 1246.4875 1250.0334 1266.5612 1271.1816 1280.0962 1289.0650 1300.6283 1312.1193 1334.5215 1355.9356 1377.9343 1393.2942 1397.0502 1405.8138 1438.9496 1444.7814 1455.8065 1462.3109 1474.2321 1476.8111 1481.2978 1487.3542 1491.7628 1494.7765 1496.2173 1499.1662 1603.2240 1618.1320 1637.6881 2810.3455 2831.0947 2831.8239 2845.4551 2846.8832 2881.1796 2895.7930 2973.7039 2998.7975 3012.9893 3016.6110 3029.0028 3034.2852 3051.6005 3110.5455 3128.5398 3143.8139 3166.7494 3415.5065 3417.6670 3424.3075 3469.5148 3582.5929 3598.3388 4.4176 4.7099 1.9304 4.3996 3.5883 3.5164 2.1655 3.1477 2.6539 2.3064 2.6163 4.5610 2.8097 2.3048 3.3019 1.2521 3.8278 2.8784 3.4708 4.3858 1.1617 3.4496 3.8593 3.3407 3.5499 3.0224 4.2257 4.2236 4.7129 1.3363 4.7466 1.2489 1.3471 2.7255 1.9292 1.4016 2.2520 1.1032 1.1234 1.1456 1.8748 2.5086 1.4089 1.6298 1.5947 1.4219 3.0006 2.4139 2.6505 2.2941 2.4497 2.3705 1.8947 2.0911 2.8113 1.9344 3.2933 1.5448 3.2447 1.3020 3.8096 1.3275 1.0643 1.6192 1.9976 1.5351 2.4365 1.3941 1.3113 1.1364 1.1088 1.0807 1.2059 1.3223 1.2817 1.3134 1.3662 1.4605 4.3080 1.7122 1.5451 2.3121 1.2492 1.2012 1.1860 1.1176 1.0752 1.0829 1.0901 1.1335 1.5270 1.4134 1.0862 6.4388 6.9240 1.0956 1.0718 1.0718 1.0718 1.0707 1.0719 1.0692 1.0669 1.0872 1.0951 1.0868 1.0830 1.0846 1.0902 1.0907 1.0886 1.0879 1.0927 1.1004 1.0736 1.0735 1.0737 1.0449 1.0659 1.0980 0.0004 0.0014 0.0009 0.0030 0.0061 0.0091 0.0074 0.0177 0.0193 0.0214 0.0308 0.0615 0.0402 0.0379 0.0656 0.0364 0.1228 0.1231 0.1823 0.2487 0.0920 0.2973 0.4038 0.3702 0.4408 0.4238 0.6825 0.7009 0.8642 0.2704 1.0455 0.3494 0.3868 0.8199 0.6284 0.4661 0.7612 0.4206 0.4399 0.4600 0.7690 1.0698 0.7123 0.8744 0.8738 0.7953 1.7347 1.4698 1.6357 1.4570 1.5838 1.5969 1.2934 1.4473 2.0295 1.4247 2.4824 1.1761 2.5116 1.0161 3.0051 1.0546 0.8601 1.3656 1.7392 1.3396 2.1924 1.2762 1.2073 1.0741 1.0557 1.0434 1.1807 1.3179 1.3001 1.3781 1.4799 1.6339 4.9274 1.9690 1.7991 2.8206 1.5363 1.5000 1.4943 1.4311 1.3816 1.4000 1.4208 1.4862 2.0102 1.8642 1.4383 9.7509 10.6816 1.7313 4.9877 5.0615 5.0639 5.1076 5.1184 5.2295 5.2713 5.6643 5.8024 5.8131 5.8068 5.8632 5.9141 5.9841 6.2060 6.2739 6.3633 6.5019 7.3789 7.3880 7.4182 7.4108 8.0609 8.3761 0.3829 0.0447 2.1200 0.3904 1.7250 1.6662 6.6855 0.6928 0.5145 0.2233 4.4238 0.8702 1.9840 7.2165 3.7593 45.4193 8.6329 8.4557 6.3811 5.0371 113.3311 6.4345 5.1826 0.0878 8.9612 16.1483 12.2290 6.1040 7.9907 244.6688 9.3298 16.6039 179.1948 27.1796 30.3786 55.3537 85.4707 2.9857 0.8648 1.0792 7.6234 11.7055 2.0579 2.0004 2.1141 1.6974 4.6971 2.6465 2.8624 3.5798 1.1959 44.2445 32.4139 10.5822 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