Gaussian 09 GINC-KIMIK2072 CBGUSER 000261231 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.14479999999986 0 1 AuxInfo=1/0/N:19,20,13,14,15,16,11,12,17,18,5,6,9,10,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:38O1O1O1O1NNNNN2N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8;s5;s6;s11;s11;s12s13;s12s14;s1s5s7;s2s6s8;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27119.inp" -scrdir="/scratch/" chk=000261231.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000261231 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 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 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 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 19 19 19 20 20 20 17 18 9 10 11 17 31 12 18 32 9 17 19 10 18 20 13 14 21 15 16 22 15 23 24 16 25 26 27 28 29 30 33 34 35 36 37 38 1.2189 1.2189 1.1934 1.1934 1.4923 1.3849 1.0178 1.4923 1.3849 1.0178 1.3492 1.4684 1.4904 1.3492 1.4684 1.4904 1.541 1.5413 1.1286 1.541 1.5413 1.1286 1.5302 1.1084 1.1097 1.5297 1.1094 1.1083 1.1084 1.1097 1.1083 1.1094 1.1027 1.1065 1.1035 1.1035 1.1027 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 12 12 18 9 9 17 10 10 18 3 4 5 5 5 13 13 14 6 6 6 15 15 16 11 11 11 15 15 23 11 11 11 16 16 25 12 12 12 13 13 27 12 12 12 14 14 29 1 1 5 2 2 6 7 7 7 33 33 34 8 8 8 36 36 37 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 31 31 18 32 32 17 19 19 18 20 20 7 8 13 14 21 14 21 21 15 16 22 16 22 22 15 23 24 23 24 24 16 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 5 7 7 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38 120.1964 117.3525 122.3302 120.1961 117.3522 122.3299 120.7328 123.0074 116.2585 120.7327 123.0077 116.2583 118.597 118.5974 109.5685 110.1449 107.7402 111.7705 108.8128 108.7037 109.5677 110.1458 107.74 111.7705 108.8131 108.7034 113.4442 108.5496 109.765 110.046 109.531 105.173 113.3026 109.7676 108.6541 109.5946 110.0476 105.1517 113.4442 108.5495 109.765 110.0459 109.5311 105.1731 113.3025 108.6542 109.7677 110.0476 109.5946 105.1516 124.1054 118.9109 116.9793 124.1054 118.911 116.9791 110.3561 110.7515 110.2118 108.2957 108.4552 108.7051 110.2119 110.3561 110.7513 108.4552 108.7048 108.296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 31 31 31 11 11 31 31 18 18 18 32 32 32 12 12 32 32 17 19 9 9 19 19 9 9 9 17 17 17 18 20 10 10 20 20 10 10 10 18 18 18 5 5 5 14 14 14 21 21 21 5 5 5 13 13 13 21 21 21 6 6 6 16 16 16 22 22 22 6 6 6 15 15 15 22 22 22 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 9 9 17 17 17 17 19 19 19 19 19 19 10 10 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 14 21 13 14 21 1 7 1 7 15 16 22 15 16 22 2 8 2 8 3 3 1 5 1 5 33 34 35 33 34 35 4 4 2 6 2 6 36 37 38 36 37 38 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 124.8297 -111.8258 6.5973 -59.0761 64.2683 -177.3086 -2.4756 178.2945 -178.3697 2.4005 124.8482 -111.8073 6.6159 -59.0692 64.2754 -177.3014 -2.4831 178.2897 -178.3651 2.4077 -179.5398 0.029 175.5982 -5.1303 -3.9986 175.2729 78.1025 -161.9875 -41.6598 -102.3108 17.5993 137.9269 -179.5384 0.028 175.5838 -5.1472 -4.0107 175.2583 -41.6496 78.1129 -161.9768 137.9348 -102.3028 17.6075 72.1927 -165.1503 -50.6979 -50.1879 72.4691 -173.0785 -170.244 -47.587 66.8654 -71.5236 51.3514 165.8371 50.5267 173.4017 -72.1126 170.6467 -66.4783 48.0074 72.1932 -165.1501 -50.6976 -50.188 72.4687 -173.0788 -170.244 -47.5872 66.8653 -71.5232 165.8375 51.3518 50.5267 -72.1126 173.4017 170.647 48.0076 -66.4781 50.8385 -70.9876 173.8581 -70.9878 167.1862 52.0318 173.8579 52.0319 -63.1225 -51.5083 70.3555 -174.4788 -174.4788 -52.6151 62.5506 70.3554 -167.7808 -52.6151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 62602 LenC2= 10025 LenP2D= 31905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.45D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00174 0.00403 0.00471 0.00483 0.00503 0.00551 0.00692 0.00788 0.00826 0.00858 0.01015 0.01143 0.01774 0.01892 0.01957 0.02064 0.02106 0.03518 0.03642 0.03764 0.04040 0.04267 0.04425 0.04500 0.04689 0.04738 0.05033 0.05145 0.05393 0.05579 0.05707 0.06172 0.07197 0.07312 0.07367 0.07444 0.07554 0.07849 0.08243 0.08286 0.08322 0.08333 0.09130 0.12200 0.13497 0.14607 0.14949 0.15165 0.15342 0.15902 0.15999 0.16000 0.16000 0.16002 0.16642 0.17979 0.18145 0.20016 0.22001 0.23947 0.24789 0.24999 0.25000 0.25000 0.25001 0.25008 0.25820 0.26746 0.27115 0.28014 0.28417 0.28604 0.29499 0.30703 0.31114 0.32126 0.32447 0.32634 0.32637 0.32660 0.32663 0.32775 0.32777 0.32796 0.32973 0.33063 0.33204 0.33224 0.33296 0.33354 0.33381 0.33407 0.33477 0.33946 0.35937 0.37231 0.42763 0.44684 0.44813 0.46659 0.48219 0.50424 0.55196 0.74072 0.95883 0.96807 1.08190 RFO step: Lambda=-2.36679112D-08. 1 2 0.00062084 0.00000024 0.00000015 0.00000003 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 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 D97 D98 2.38452 2.38451 2.41967 2.41967 2.80087 2.58308 1.93650 2.80087 2.58308 1.93650 2.62893 2.76602 2.78113 2.62892 2.76603 2.78113 2.92564 2.93567 2.08986 2.92563 2.93566 2.08987 2.93208 2.09348 2.09055 2.91700 2.08730 2.09428 2.09348 2.09056 2.09428 2.08730 2.08563 2.07673 2.08553 2.08554 2.08561 2.07673 2.12138 2.11615 2.04564 2.12138 2.11615 2.04563 2.03789 2.13368 2.11162 2.03789 2.13367 2.11162 1.99623 1.99623 1.90665 1.95033 1.86399 1.93364 1.91551 1.89227 1.90664 1.95032 1.86401 1.93362 1.91552 1.89227 1.96650 1.87772 1.92061 1.92346 1.91995 1.85169 1.95979 1.90436 1.88442 1.93233 1.91738 1.86240 1.96648 1.87773 1.92061 1.92347 1.91995 1.85168 1.95977 1.88441 1.90436 1.91740 1.93233 1.86240 2.20297 2.09208 1.98811 2.20297 2.09208 1.98812 1.91966 1.87287 1.91950 1.93198 1.88695 1.93318 1.91956 1.91961 1.87287 1.88695 1.93309 1.93207 2.77454 -1.36268 0.70393 -0.37446 1.77151 -2.44506 -0.00694 -3.14135 -3.14142 0.00735 2.77477 -1.36249 0.70414 -0.37423 1.77171 -2.44485 -0.00680 -3.14151 -3.14128 0.00719 -3.14121 -0.00101 3.13317 -0.01511 -0.00706 3.12785 1.04885 -3.13158 -1.02748 -2.09418 0.00857 2.11267 -3.14109 -0.00091 3.13320 -0.01480 -0.00700 3.12819 -1.02849 1.04784 -3.13253 2.11163 -2.09523 0.00760 1.23734 -2.92226 -0.91230 -0.91855 1.20505 -3.06818 -3.00764 -0.88405 1.12591 -1.19410 0.95499 2.97276 0.93644 3.08553 -1.17988 3.03941 -1.09469 0.92308 1.23723 -2.92235 -0.91240 -0.91862 1.20499 -3.06825 -3.00771 -0.88411 1.12585 -1.19399 2.97286 0.95509 0.93652 -1.17982 3.08560 3.03949 0.92315 -1.09462 0.92754 -1.16992 3.07754 -1.16991 3.01581 0.98009 3.07755 0.98008 -1.05564 -0.95930 1.13801 -3.09258 -3.09259 -0.99528 1.05731 1.13801 -3.04786 -0.99527 0.00000 0.00000 0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00001 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 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00012 -0.00009 -0.00003 0.00012 -0.00009 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 0.00010 -0.00005 -0.00004 0.00006 -0.00003 -0.00001 0.00008 -0.00003 -0.00006 0.00005 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00005 -0.00002 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00001 -0.00005 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00002 0.00007 -0.00004 0.00070 0.00059 0.00071 0.00067 0.00056 0.00068 0.00001 -0.00016 0.00004 -0.00013 0.00055 0.00049 0.00059 0.00063 0.00057 0.00067 -0.00015 0.00008 -0.00023 0.00000 -0.00005 -0.00001 0.00000 0.00016 -0.00004 0.00012 0.00010 0.00009 0.00011 0.00014 0.00013 0.00015 -0.00019 -0.00013 0.00004 -0.00017 -0.00002 -0.00023 0.00047 0.00046 0.00042 0.00053 0.00052 0.00048 -0.00018 -0.00018 -0.00017 -0.00008 -0.00009 -0.00008 -0.00010 -0.00010 -0.00009 0.00020 0.00020 0.00017 0.00009 0.00009 0.00006 0.00005 0.00005 0.00002 -0.00004 -0.00006 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00004 0.00007 0.00000 -0.00003 0.00000 -0.00006 -0.00008 -0.00005 0.00004 0.00010 0.00006 0.00008 0.00013 0.00010 0.00004 0.00009 0.00005 -0.00007 -0.00009 -0.00009 -0.00008 -0.00009 -0.00010 -0.00008 -0.00009 -0.00010 2.38453 2.38453 2.41975 2.41976 2.80088 2.58305 1.93651 2.80088 2.58305 1.93651 2.62876 2.76609 2.78116 2.62876 2.76609 2.78117 2.92565 2.93562 2.08988 2.92565 2.93563 2.08988 2.93207 2.09348 2.09055 2.91697 2.08730 2.09429 2.09348 2.09056 2.09430 2.08730 2.08562 2.07674 2.08552 2.08553 2.08561 2.07674 2.12150 2.11606 2.04561 2.12150 2.11606 2.04560 2.03791 2.13368 2.11160 2.03791 2.13368 2.11160 1.99624 1.99623 1.90660 1.95031 1.86409 1.93359 1.91547 1.89232 1.90661 1.95031 1.86409 1.93360 1.91546 1.89232 1.96648 1.87768 1.92062 1.92348 1.91995 1.85172 1.95978 1.90437 1.88439 1.93233 1.91743 1.86238 1.96648 1.87768 1.92062 1.92348 1.91995 1.85171 1.95978 1.88438 1.90438 1.91743 1.93232 1.86238 2.20302 2.09207 1.98807 2.20303 2.09207 1.98807 1.91965 1.87287 1.91947 1.93198 1.88697 1.93321 1.91950 1.91962 1.87287 1.88697 1.93316 1.93203 2.77523 -1.36210 0.70464 -0.37379 1.77207 -2.44438 -0.00693 -3.14151 -3.14138 0.00722 2.77532 -1.36200 0.70473 -0.37359 1.77228 -2.44418 -0.00695 -3.14143 -3.14150 0.00719 -3.14127 -0.00102 3.13317 -0.01494 -0.00709 3.12798 1.04895 -3.13149 -1.02737 -2.09404 0.00870 2.11282 -3.14127 -0.00103 3.13324 -0.01497 -0.00702 3.12796 -1.02803 1.04829 -3.13211 2.11216 -2.09471 0.00807 1.23716 -2.92244 -0.91247 -0.91863 1.20496 -3.06826 -3.00774 -0.88415 1.12582 -1.19389 0.95519 2.97293 0.93654 3.08562 -1.17983 3.03946 -1.09464 0.92310 1.23719 -2.92241 -0.91244 -0.91861 1.20498 -3.06824 -3.00771 -0.88413 1.12584 -1.19393 2.97289 0.95516 0.93651 -1.17985 3.08560 3.03943 0.92307 -1.09467 0.92758 -1.16983 3.07760 -1.16983 3.01595 0.98018 3.07759 0.98018 -1.05559 -0.95937 1.13793 -3.09267 -3.09267 -0.99537 1.05722 1.13793 -3.04796 -0.99537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.002363 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.189978e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 19 19 19 20 20 20 17 18 9 10 11 17 31 12 18 32 9 17 19 10 18 20 13 14 21 15 16 22 15 23 24 16 25 26 27 28 29 30 33 34 35 36 37 38 1.2618 1.2618 1.2804 1.2804 1.4822 1.3669 1.0247 1.4822 1.3669 1.0247 1.3912 1.4637 1.4717 1.3912 1.4637 1.4717 1.5482 1.5535 1.1059 1.5482 1.5535 1.1059 1.5516 1.1078 1.1063 1.5436 1.1046 1.1082 1.1078 1.1063 1.1082 1.1046 1.1037 1.099 1.1036 1.1036 1.1037 1.099 -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 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 11 11 17 12 12 18 9 9 17 10 10 18 3 4 5 5 5 13 13 14 6 6 6 15 15 16 11 11 11 15 15 23 11 11 11 16 16 25 12 12 12 13 13 27 12 12 12 14 14 29 1 1 5 2 2 6 7 7 7 33 33 34 8 8 8 36 36 37 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 31 31 18 32 32 17 19 19 18 20 20 7 8 13 14 21 14 21 21 15 16 22 16 22 22 15 23 24 23 24 24 16 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 5 7 7 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38 121.5459 121.2466 117.2063 121.5461 121.2465 117.2061 116.7622 122.2507 120.987 116.7626 122.2504 120.9869 114.3754 114.3756 109.243 111.7457 106.7987 110.7894 109.7504 108.4188 109.2425 111.7452 106.8001 110.7883 109.751 108.419 112.672 107.5852 110.043 110.2061 110.0052 106.0942 112.2875 109.1117 107.9692 110.7145 109.8579 106.7074 112.6713 107.5859 110.043 110.2067 110.0051 106.0937 112.2867 107.9689 109.1117 109.8588 110.7145 106.7076 126.2208 119.8676 113.9104 126.2208 119.8674 113.9107 109.9887 107.3077 109.9791 110.6944 108.1144 110.7632 109.9825 109.9854 107.3076 108.1143 110.758 110.6995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 31 31 31 11 11 31 31 18 18 18 32 32 32 12 12 32 32 17 19 9 9 19 19 9 9 9 17 17 17 18 20 10 10 20 20 10 10 10 18 18 18 5 5 5 14 14 14 21 21 21 5 5 5 13 13 13 21 21 21 6 6 6 16 16 16 22 22 22 6 6 6 15 15 15 22 22 22 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 18 18 18 18 9 9 17 17 17 17 19 19 19 19 19 19 10 10 18 18 18 18 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 14 21 13 14 21 1 7 1 7 15 16 22 15 16 22 2 8 2 8 3 3 1 5 1 5 33 34 35 33 34 35 4 4 2 6 2 6 36 37 38 36 37 38 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 158.9692 -78.0759 40.3322 -21.4547 101.5001 -140.0918 -0.3977 -179.9862 -179.9902 0.4213 158.9825 -78.0647 40.3442 -21.4415 101.5113 -140.0798 -0.3896 -179.9954 -179.982 0.4122 -179.9783 -0.0577 179.5174 -0.8655 -0.4044 179.2128 60.0949 -179.4265 -58.8701 -119.9878 0.4909 121.0473 -179.971 -0.0519 179.5189 -0.8478 -0.4013 179.232 -58.9284 60.0365 -179.4805 120.9873 -120.0478 0.4352 70.8941 -167.4331 -52.2712 -52.6288 69.044 -175.794 -172.3249 -50.6522 64.5098 -68.4167 54.7169 170.3266 53.6543 176.788 -67.6024 174.1454 -62.7209 52.8888 70.8881 -167.4383 -52.2764 -52.633 69.0406 -175.7975 -172.3292 -50.6556 64.5063 -68.4107 170.3322 54.7225 53.6585 -67.5986 176.7917 174.1499 52.8928 -62.7169 53.1442 -67.0317 176.3299 -67.0308 172.7932 56.1548 176.3305 56.1546 -60.4838 -54.9638 65.2032 -177.1918 -177.1923 -57.0253 60.5796 65.2034 -174.6296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.14479999999986 AuxInfo=1/0/N:19,20,13,14,15,16,11,12,17,18,5,6,9,10,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:38O1O1O1O1NNNNN2N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8;s5;s6;s11;s11;s12s13;s12s14;s1s5s7;s2s6s8;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.545329 0.000000 4.502776 9.440288 0.000000 9.440244 4.502778 12.073095 0.000000 2.301435 6.543121 3.982130 8.282002 0.000000 6.543147 2.301435 8.282043 3.982137 4.796225 0.000000 2.317828 8.795895 2.187689 10.691869 2.432942 7.200970 0.000000 8.795885 2.317830 10.691897 2.187696 7.200944 2.432942 9.614698 0.000000 3.535173 8.472597 1.193440 10.918779 2.789195 7.178705 1.349179 9.600201 0.000000 8.472564 3.535169 10.918785 1.193440 7.178670 2.789206 9.600180 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2.189676 3.531284 1.106274 3.513409 2.192193 3.984732 3.854634 5.459431 6.098298 7.675569 2.554836 4.353442 1.769351 0.000000 2.806723 5.147950 6.049744 7.011385 2.719778 4.115562 4.204603 5.791355 4.872165 5.929972 2.181050 3.531007 3.503572 1.104553 3.988803 2.192925 2.948491 4.847183 5.123188 6.900419 2.512885 4.343413 3.832494 4.343143 0.000000 4.089464 4.281241 7.222463 5.284271 3.441436 2.839000 5.498410 4.306029 5.968030 4.238053 2.168827 2.862182 2.832127 1.108246 3.395017 2.184753 4.141357 3.622595 6.587032 5.518645 2.432417 3.870962 2.667366 3.842068 1.775409 0.000000 5.157634 4.940808 5.114664 7.058070 2.851461 3.403174 4.678510 5.743133 4.086917 5.819122 2.892826 2.158824 2.195937 3.418433 1.107823 2.837757 4.154587 4.559042 6.142730 7.062825 3.911127 2.428413 3.110350 2.511220 4.247346 4.093193 0.000000 6.279496 4.555953 6.781723 5.735370 4.092944 2.663587 6.210207 4.733132 5.729097 4.582101 3.531293 2.189675 2.192192 3.984742 1.106274 3.513395 5.459510 3.854753 7.675682 6.098611 4.353432 2.554821 2.511209 2.534893 5.031890 4.213524 1.769346 0.000000 4.281792 4.089334 5.284568 7.222424 2.839121 3.441433 4.306479 5.498338 4.238183 5.968051 2.862210 2.168821 3.394990 2.184764 2.832067 1.108246 3.622946 4.141315 5.519379 6.586855 3.871001 2.432440 4.093181 4.213479 2.514224 3.100080 2.667275 3.842005 0.000000 5.148427 2.806338 7.011641 6.049736 4.115636 2.719807 5.791714 4.204476 5.930056 4.872252 3.531018 2.181047 3.988812 2.192925 3.503557 1.104553 4.847440 2.948379 6.901083 5.122845 4.343410 2.512859 4.247375 5.031889 2.547892 2.514206 3.832448 4.343139 1.775410 0.000000 3.222442 6.440543 3.390763 8.417621 1.024749 4.895073 2.465889 7.235913 2.156909 7.210326 2.196043 3.662912 2.625023 3.171433 2.849959 3.338438 2.049236 6.078888 3.936391 8.577547 2.959032 4.195841 3.701879 2.641000 3.513449 4.126340 2.264056 3.750131 2.857119 4.384897 0.000000 6.440565 3.222441 8.417706 3.390781 4.895061 1.024749 7.235975 2.465894 7.210359 2.156923 3.662836 2.196042 2.849858 3.338466 2.624966 3.171497 6.078900 2.049234 8.577668 3.936397 4.195696 2.959007 2.263921 3.750017 4.384944 2.857173 3.701832 2.640936 4.126370 3.513579 5.082090 0.000000 3.611157 10.423619 2.712085 12.393379 4.361818 9.103457 2.120017 11.317307 2.821039 11.260636 5.679686 7.919987 6.684238 6.481752 7.282615 7.070324 3.274854 10.189897 1.103666 12.594950 5.674218 8.416680 7.576917 6.428283 6.054427 7.404070 6.665390 8.161201 6.398547 7.845720 4.446608 9.254080 0.000000 2.337704 9.601061 3.772302 11.517565 3.908897 8.402499 2.082299 10.444945 3.377950 10.427678 4.979436 7.349281 6.282670 5.477674 6.988771 6.249390 2.560527 9.382251 1.098959 11.648387 4.860540 7.946980 7.046643 6.284678 4.821274 6.320898 6.567182 7.987120 5.710172 6.876894 4.360618 8.570066 1.811909 0.000000 3.618015 9.703107 2.696865 12.225795 4.372784 8.750193 2.119856 10.893282 2.812887 11.048889 5.692390 7.496962 6.837553 6.092854 7.179322 6.446623 3.281033 9.670555 1.103613 12.054045 5.897332 7.861288 7.762188 6.845182 5.513576 7.094234 6.520779 8.157238 5.643297 7.045119 4.455489 9.082732 1.787021 1.812618 0.000000 9.701937 3.617443 12.225231 2.697621 8.749309 4.372529 10.892429 2.119904 11.048162 2.813315 7.495990 5.691974 7.178805 6.445445 6.837316 6.091958 9.669522 3.280721 12.053233 1.103620 7.860117 5.897081 6.520291 8.156837 7.043724 5.642001 7.761927 6.845307 7.093392 5.512548 9.082031 4.455423 12.919990 11.852318 12.381317 0.000000 10.423354 3.611726 12.394095 2.711318 9.103520 4.362098 11.317579 2.119970 11.261113 2.820596 7.919754 5.680129 7.282683 7.069968 6.684771 6.481841 10.189861 3.275174 12.595279 1.103659 8.416119 5.674980 6.665226 8.161363 7.845234 6.397885 7.577605 6.429068 7.404348 6.054429 9.254407 4.446698 13.399953 12.535399 12.921151 1.787020 0.000000 9.601068 2.337691 11.517894 3.772305 8.402421 3.908892 10.445125 2.082298 10.427795 3.377948 7.349043 4.979431 6.988642 6.249113 6.282695 5.477566 9.382231 2.560521 11.648786 1.098959 7.946599 4.860617 6.566982 7.987025 6.876586 5.709771 7.046715 6.284793 6.320867 4.821152 8.570042 4.360614 12.535529 11.586757 11.853549 1.812567 1.811960 0.000000 0.8907321 0.1166620 0.1136297 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= 216 216 219 220 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 62602 LenC2= 10167 LenP2D= 32317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.64D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 220 220 220 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1019.35571410902 -1019.44846761207 -0.092753503056 -1019.62551493517 -0.177047323098 -1018.47360423331 1.151910701857 -1019.80324911734 -1.329644884028 -1019.86577465846 -0.062525541115 -1019.89631857689 -0.030543918432 -1019.89736392133 -0.001045344447 -1019.89740586370 -0.000041942365 -1019.89733717370 0.000068690002 -1019.89733611436 0.000001059333 -1019.89733768562 -0.000001571254 -1019.89733773266 -0.000000047037 -1019.89733776641 -0.000000033754 -1019.89733778376 -0.000000017350 -1019.89733778379 -0.000000000032 -1019.89733778380 -0.000000000011 -1019.89733778 17 1.016260628709e+03 -5.531997502105e+03 1.921900921409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40597973e-05 -6.28075482e-05 -1.76760875e-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 8 8 8 8 7 7 7 7 7 7 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 0.007694360 0.059560655 0.004227308 -0.007694507 -0.059558535 0.004266554 0.105376498 -0.061471551 0.002436874 -0.105374305 0.061473051 0.002402946 0.003542473 0.008060049 0.001750589 -0.003542062 -0.008057614 0.001759545 0.013998112 0.044997760 0.001963920 -0.013999962 -0.044993855 0.001983870 -0.122655248 0.029003836 -0.003473808 0.122654327 -0.029008086 -0.003455827 0.010500919 0.011295578 -0.000904282 -0.010501313 -0.011296530 -0.000901107 0.000074908 0.008460887 -0.007339360 0.000049257 0.008282663 0.007623792 -0.000073751 -0.008465304 -0.007334843 -0.000050297 -0.008277883 0.007627698 -0.016440568 -0.061214352 -0.004981913 0.016440487 0.061212178 -0.005023776 0.006327529 0.001692226 0.002667816 -0.006327817 -0.001691133 0.002670367 0.000718433 -0.016163776 -0.000031812 -0.000718047 0.016163597 -0.000040208 -0.001085471 0.000342959 0.001333392 -0.000349951 0.000480226 0.002871602 -0.000212482 0.000386096 -0.002744158 -0.001129188 0.000307266 -0.001378469 0.001085388 -0.000341622 0.001333590 0.000349482 -0.000478752 0.002872012 0.001129083 -0.000308543 -0.001378419 0.000212538 -0.000387617 -0.002743324 0.008333723 -0.004182440 0.000144805 -0.008333597 0.004181499 0.000141516 0.000518340 -0.001402335 -0.001112812 -0.005283139 -0.006331223 -0.002095660 -0.001747062 -0.002929211 -0.000961784 0.001748157 0.002928924 -0.000963685 -0.000518059 0.001401227 -0.001113859 0.005282811 0.006329687 -0.002099092 0.122655248 0.027066836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1019.93635188399 -1019.93638965874 -0.000037774750 -1019.93638995501 -0.000000296273 -1019.93639023589 -0.000000280883 -1019.93639040885 -0.000000172954 -1019.93639040907 -0.000000000227 -1019.93639041360 -0.000000004525 -1019.93639041383 -0.000000000233 -1019.93639041385 -0.000000000020 -1019.93639041 9 1.015455901157e+03 -5.552887221715e+03 1.932905562296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85918 0.97396 0.85675 1.28052 1.04092 1.05792 0.44537 0.29011 0.33459 1.13252 0.85918 0.97396 0.85675 1.28051 1.04098 1.05788 0.44537 0.29021 0.33449 1.13274 0.85887 0.99129 0.93205 1.03681 1.11291 1.14263 0.26130 0.36518 0.41075 1.13274 0.85887 0.99129 0.93205 1.03682 1.11262 1.14290 0.26134 0.36508 0.41080 1.15911 0.83117 0.82174 0.71930 0.97048 1.06056 1.09455 0.15511 0.27943 0.32469 1.15911 0.83117 0.82174 0.71930 0.97047 1.06063 1.09450 0.15511 0.27956 0.32456 1.15943 0.83074 0.84810 0.71627 0.98696 0.98721 1.03727 0.17501 0.16477 0.25585 1.15943 0.83074 0.84810 0.71627 0.98699 0.98730 1.03714 0.17505 0.16497 0.25561 1.16040 0.82972 0.95136 0.84598 1.04162 0.81625 0.85310 0.13234 0.12214 0.21616 1.16040 0.82972 0.95136 0.84598 1.04158 0.81620 0.85320 0.13239 0.12214 0.21611 1.17438 0.81414 0.73067 0.59643 0.77059 0.91814 0.89308 0.01083 0.10895 0.00989 1.17438 0.81414 0.73067 0.59642 0.77060 0.91812 0.89308 0.01083 0.10895 0.00988 1.17427 0.81420 0.71939 0.66138 0.90635 0.87300 0.88730 0.20411 0.10552 0.14365 1.17428 0.81421 0.72208 0.64371 0.90497 0.87457 0.88574 0.18073 0.09830 0.13924 1.17427 0.81420 0.71939 0.66138 0.90634 0.87301 0.88731 0.20409 0.10554 0.14366 1.17428 0.81421 0.72208 0.64371 0.90498 0.87456 0.88575 0.18076 0.09829 0.13924 1.17447 0.81445 0.79750 0.11027 0.83845 0.83383 0.82745 0.06734 0.08251 0.11803 1.17447 0.81445 0.79750 0.11027 0.83845 0.83378 0.82749 0.06736 0.08256 0.11796 1.17421 0.81440 0.73486 0.70204 0.81606 0.97067 0.91602 0.09686 0.21156 0.18891 1.17421 0.81440 0.73486 0.70204 0.81607 0.97072 0.91596 0.09688 0.21161 0.18884 0.51464 0.22307 0.51464 0.22307 0.51409 0.27450 0.51234 0.25325 0.51194 0.23829 0.51237 0.27242 0.51409 0.27450 0.51234 0.25325 0.51237 0.27242 0.51194 0.23828 0.48270 0.17239 0.48270 0.17239 0.50533 0.23817 0.50117 0.22256 0.50529 0.23828 0.50529 0.23828 0.50533 0.23817 0.50117 0.22256 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 O O O O N N N N N N 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 -0.271863 -0.271862 -0.244519 -0.244519 -0.416155 -0.416163 -0.161593 -0.161593 0.030922 0.030922 -0.027087 -0.027074 -0.489170 -0.437830 -0.489180 -0.437849 0.335697 0.335702 -0.625587 -0.625588 0.262287 0.262286 0.211404 0.234408 0.249768 0.215214 0.211404 0.234410 0.215214 0.249783 0.344906 0.344909 0.256502 0.276270 0.256427 0.256426 0.256503 0.276269 0.00000 2.24344204e-05 -8.40079985e-05 -2.51113680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0002 -0.6383 0.6383 -127.6493 -134.0195 -118.0753 11.1925 -0.0042 0.0047 -1.0679 -7.4381 8.5060 11.1925 -0.0042 0.0047 -0.0072 0.0174 -4.7759 -0.0081 0.0499 87.9288 0.0279 0.0079 -7.7469 -47.8231 -9740.9719 -986.9909 -705.5138 738.9962 -0.3204 -59.0168 0.0061 -0.1714 0.0266 -2183.6670 -1774.2664 -296.5862 0.1146 -0.0742 -31.5545 0 -1019.9363904 8.878E-9 1.723E-5 -0.7939531,-5.5300766,6.3240297,8.3213717,-0.0031173,0.0035068 C01 [X(C10H18N6O4)] 0.0000224 -0.000084 -0.2511137 @ 0.000005595 -0.000003039 0.000007435 -0.000009296 -0.000005342 -0.000002608 0.000043146 -0.000027152 -0.000007865 -0.000042462 0.000024709 -0.000007589 0.000008265 0.000003324 0.000018424 -0.000013899 -0.000009185 0.000012535 -0.000000770 -0.000059580 -0.000038078 -0.000001560 0.000054998 -0.000043444 -0.000038823 0.000066280 0.000039021 0.000041351 -0.000062617 0.000039987 -0.000003434 -0.000000954 0.000009554 0.000004017 0.000001181 0.000008307 -0.000005921 -0.000003577 -0.000004180 0.000001209 -0.000003165 -0.000008035 0.000005637 0.000002102 -0.000006159 -0.000000781 0.000003269 -0.000006360 -0.000019310 0.000016655 -0.000017612 0.000028869 0.000003565 0.000006493 0.000009074 0.000005734 0.000009224 -0.000009037 -0.000004849 0.000011371 -0.000003975 0.000004700 -0.000003685 0.000004077 -0.000003803 -0.000004178 0.000000184 0.000000816 0.000002633 0.000000339 0.000000215 0.000000711 -0.000001522 0.000000354 -0.000000172 0.000000568 0.000003579 -0.000001156 -0.000000023 -0.000000171 0.000003387 -0.000000520 0.000000304 0.000000151 -0.000000443 -0.000003378 -0.000001244 0.000001745 -0.000000106 0.000000253 -0.000000516 -0.000004174 -0.000005331 -0.000000271 0.000002615 -0.000006727 -0.000002982 -0.000000120 -0.000000247 0.000000983 0.000002361 0.000001649 -0.000001927 0.000000263 -0.000001965 0.000002658 0.000001180 -0.000005363 0.000001515 -0.000003279 0.000000835 -0.000001760 -0.000003713 0.000000028 268.14479999999986 AuxInfo=1/0/N:19,20,13,14,15,16,11,12,17,18,5,6,9,10,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:38O1O1O1O1NNNNN2N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8;s5;s6;s11;s11;s12s13;s12s14;s1s5s7;s2s6s8;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000261231 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H18N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14479999999986 0 1 AuxInfo=1/0/N:19,20,13,14,15,16,11,12,17,18,5,6,9,10,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:38O1O1O1O1NNNNN2N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8;s5;s6;s11;s11;s12s13;s12s14;s1s5s7;s2s6s8;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5398.inp" -scrdir="/scratch/" chk=000261231-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 000261231 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 16 16 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 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 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| 0.000065 0.000018 0.002917 0.000660 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.277770e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.5893749299 236 552 236 76 76 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 38 38 38 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 0 268.14479999999986 AuxInfo=1/0/N:19,20,13,14,15,16,11,12,17,18,5,6,9,10,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:38O1O1O1O1NNNNN2N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8;s5;s6;s11;s11;s12s13;s12s14;s1s5s7;s2s6s8;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.771568 0.000000 4.603814 9.243253 0.000000 9.242888 4.603816 11.777256 0.000000 2.344999 6.380495 3.924001 8.102594 0.000000 6.380583 2.345000 8.102788 3.924018 4.781048 0.000000 2.360986 8.314727 2.246150 10.437237 2.373341 7.020789 0.000000 8.314529 2.360985 10.437399 2.246152 7.020636 2.373349 9.251975 0.000000 3.584552 8.197947 1.280434 10.548157 2.644239 6.936041 1.391167 9.265710 0.000000 8.197810 3.584553 10.548231 1.280436 6.935950 2.644253 9.265692 1.391165 9.330680 0.000000 2.898353 5.548076 5.398693 6.716054 1.482156 3.717296 3.774900 5.810067 4.118302 5.597132 0.000000 5.548353 2.898359 6.716341 5.398710 3.717410 1.482156 5.810367 3.774909 5.597310 4.118316 3.028015 0.000000 4.348637 5.266496 5.982688 6.025711 2.471066 3.104459 4.797613 5.265971 4.756698 4.902932 1.548181 2.579935 0.000000 3.379707 4.478070 6.162485 6.177864 2.513208 3.116663 4.503856 4.973088 4.924568 5.040025 1.553488 2.571938 2.552935 0.000000 5.266608 4.348721 6.025868 5.982713 3.104548 2.471056 5.266124 4.797657 4.903060 4.756689 2.579949 1.548178 1.551591 2.985314 0.000000 4.478487 3.379454 6.178094 6.162426 3.116751 2.513197 4.973414 4.503724 5.040118 4.924586 2.571952 1.553485 2.985313 1.543608 2.552914 0.000000 1.261831 7.383367 3.573041 9.153923 1.366907 5.950190 1.463717 8.089189 2.431387 8.024459 2.486989 4.914776 3.742044 3.230038 4.458580 4.014399 0.000000 7.383392 1.261831 9.154188 3.573047 5.950136 1.366908 8.089348 1.463720 8.024564 2.431391 4.914569 2.486994 4.458466 4.014151 3.742076 3.229931 7.032771 0.000000 2.854734 9.548575 2.706094 11.691162 3.742891 8.359656 1.471710 10.521734 2.507260 10.546632 5.034817 7.179309 6.178421 5.639607 6.718015 6.199118 2.554705 9.374238 0.000000 9.548152 2.854728 11.691322 2.706092 8.359383 3.742897 10.521625 1.471708 10.546599 2.507255 7.178858 5.034823 6.717828 6.198559 6.178516 5.639329 9.373912 2.554704 11.750559 0.000000 2.635827 6.342572 5.880085 6.912501 2.089802 4.442268 4.029645 6.310172 4.624572 5.916332 1.105909 4.003781 2.185645 2.173019 3.526612 3.509186 2.632951 5.607705 5.103448 7.671081 0.000000 6.342972 2.636024 6.912964 5.880156 4.442453 2.089822 6.310628 4.029751 5.916637 4.624601 4.003815 1.105911 3.526613 3.509183 2.185652 2.173020 5.608022 2.633047 7.671742 5.103630 5.033597 0.000000 4.940668 5.157452 7.058025 5.114442 3.403166 2.851332 5.743054 4.678281 5.819116 4.086732 2.158815 2.892794 1.107823 2.837799 2.195930 3.418446 4.558975 4.154411 7.062674 6.142452 2.428372 3.911091 0.000000 4.555729 6.279446 5.735240 6.781579 2.663560 4.092868 4.732958 6.210095 4.582067 5.728965 2.189676 3.531283 1.106273 3.513409 2.192194 3.984731 3.854633 5.459431 6.098298 7.675569 2.554836 4.353442 1.769351 0.000000 2.806722 5.147950 6.049744 7.011385 2.719778 4.115561 4.204602 5.791355 4.872164 5.929973 2.181050 3.531007 3.503572 1.104553 3.988803 2.192925 2.948490 4.847183 5.123188 6.900419 2.512885 4.343413 3.832494 4.343142 0.000000 4.089464 4.281241 7.222463 5.284271 3.441437 2.838999 5.498410 4.306029 5.968030 4.238053 2.168827 2.862182 2.832127 1.108246 3.395017 2.184753 4.141356 3.622595 6.587033 5.518645 2.432418 3.870962 2.667367 3.842067 1.775410 0.000000 5.157634 4.940808 5.114664 7.058070 2.851461 3.403173 4.678510 5.743133 4.086918 5.819121 2.892826 2.158823 2.195937 3.418433 1.107822 2.837756 4.154587 4.559042 6.142730 7.062824 3.911127 2.428412 3.110350 2.511220 4.247345 4.093192 0.000000 6.279496 4.555953 6.781724 5.735371 4.092944 2.663587 6.210207 4.733132 5.729098 4.582101 3.531293 2.189674 2.192192 3.984742 1.106275 3.513395 5.459510 3.854753 7.675683 6.098611 4.353433 2.554820 2.511210 2.534894 5.031890 4.213524 1.769347 0.000000 4.281791 4.089335 5.284568 7.222425 2.839121 3.441433 4.306478 5.498339 4.238183 5.968051 2.862210 2.168821 3.394990 2.184765 2.832067 1.108247 3.622946 4.141316 5.519380 6.586855 3.871001 2.432440 4.093182 4.213479 2.514224 3.100080 2.667274 3.842006 0.000000 5.148428 2.806338 7.011641 6.049736 4.115637 2.719807 5.791714 4.204476 5.930056 4.872252 3.531018 2.181047 3.988813 2.192925 3.503557 1.104553 4.847440 2.948379 6.901084 5.122845 4.343411 2.512859 4.247376 5.031889 2.547893 2.514206 3.832448 4.343139 1.775411 0.000000 3.222442 6.440543 3.390763 8.417622 1.024749 4.895073 2.465889 7.235913 2.156910 7.210326 2.196043 3.662912 2.625022 3.171433 2.849959 3.338439 2.049236 6.078889 3.936392 8.577547 2.959031 4.195841 3.701879 2.640999 3.513449 4.126340 2.264056 3.750131 2.857119 4.384898 0.000000 6.440566 3.222441 8.417706 3.390781 4.895062 1.024749 7.235975 2.465894 7.210360 2.156924 3.662837 2.196043 2.849859 3.338467 2.624967 3.171497 6.078900 2.049234 8.577669 3.936396 4.195697 2.959007 2.263922 3.750017 4.384945 2.857174 3.701832 2.640935 4.126371 3.513580 5.082090 0.000000 3.611157 10.423620 2.712085 12.393380 4.361818 9.103457 2.120018 11.317307 2.821039 11.260636 5.679686 7.919987 6.684238 6.481751 7.282615 7.070325 3.274854 10.189898 1.103666 12.594950 5.674218 8.416680 7.576917 6.428283 6.054427 7.404070 6.665390 8.161201 6.398547 7.845721 4.446608 9.254080 0.000000 2.337704 9.601061 3.772302 11.517566 3.908897 8.402498 2.082300 10.444946 3.377949 10.427679 4.979436 7.349282 6.282670 5.477674 6.988771 6.249390 2.560527 9.382252 1.098959 11.648387 4.860540 7.946980 7.046643 6.284678 4.821274 6.320899 6.567182 7.987120 5.710172 6.876895 4.360618 8.570067 1.811909 0.000000 3.618015 9.703107 2.696864 12.225795 4.372784 8.750192 2.119856 10.893282 2.812886 11.048889 5.692390 7.496962 6.837553 6.092853 7.179322 6.446623 3.281033 9.670556 1.103613 12.054045 5.897332 7.861288 7.762188 6.845181 5.513576 7.094234 6.520779 8.157238 5.643297 7.045119 4.455489 9.082732 1.787021 1.812617 0.000000 9.701937 3.617442 12.225230 2.697621 8.749309 4.372529 10.892428 2.119904 11.048161 2.813315 7.495990 5.691974 7.178805 6.445445 6.837316 6.091957 9.669521 3.280720 12.053233 1.103619 7.860118 5.897081 6.520291 8.156837 7.043725 5.642000 7.761926 6.845307 7.093392 5.512547 9.082031 4.455422 12.919990 11.852318 12.381317 0.000000 10.423355 3.611726 12.394096 2.711319 9.103521 4.362099 11.317580 2.119971 11.261113 2.820597 7.919755 5.680130 7.282684 7.069969 6.684772 6.481842 10.189861 3.275174 12.595280 1.103660 8.416120 5.674980 6.665227 8.161364 7.845235 6.397885 7.577606 6.429068 7.404348 6.054429 9.254408 4.446698 13.399954 12.535399 12.921151 1.787020 0.000000 9.601068 2.337691 11.517894 3.772305 8.402421 3.908892 10.445125 2.082297 10.427795 3.377947 7.349042 4.979431 6.988642 6.249113 6.282695 5.477566 9.382231 2.560520 11.648787 1.098958 7.946600 4.860617 6.566983 7.987025 6.876586 5.709771 7.046715 6.284793 6.320867 4.821151 8.570042 4.360613 12.535529 11.586758 11.853549 1.812566 1.811959 0.000000 C10H18N6O4 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 0 268.14479999999986 AuxInfo=1/0/N:19,20,13,14,15,16,11,12,17,18,5,6,9,10,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:38O1O1O1O1NNNNN2N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8;s5;s6;s11;s11;s12s13;s12s14;s1s5s7;s2s6s8;s7;s8;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8907322 0.1166619 0.1136297 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= 62602 LenC2= 10167 LenP2D= 32317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.64D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 219 220 220 220 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1019.34225657406 -1019.38020897519 -0.037952401132 -1019.53782461217 -0.157615636979 -1018.14679872042 1.391025891752 -1019.82934485470 -1.682546134281 -1019.80313349243 0.026211362269 -1019.86957364209 -0.066440149663 -1019.93198203369 -0.062408391597 -1019.93556927154 -0.003587237851 -1019.93604321076 -0.000473939218 -1019.93605796285 -0.000014752093 -1019.93638899880 -0.000331035949 -1019.93638833445 0.000000664348 -1019.93638940580 -0.000001071347 -1019.93638948772 -0.000000081917 -1019.93638958244 -0.000000094729 -1019.93638959548 -0.000000013039 -1019.93638959579 -0.000000000306 -1019.93638959592 -0.000000000127 -1019.93638959589 0.000000000027 -1019.93638960 20 1.015455913847e+03 -5.552887250369e+03 1.932905571997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729749. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.32D+02 8.80D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.44D+02 4.54D+00. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.61D-01 1.08D-01. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.84D-04 2.23D-03. 75 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.10D-07 3.26D-05. 9 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.90D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.61D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.692 19.744 154.809 0.003 0.004 132.531 317.279 71.679 366.198 0.006 0.025 260.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2968.400S Thu Mar 8 22:08:33 2018 -18.80580 -18.80579 -18.76268 -18.76267 -14.13565 -14.13564 -14.09429 -14.09429 -14.04393 -14.04393 -10.05349 -10.05349 -9.95991 -9.95991 -9.94588 -9.94588 -9.92421 -9.92413 -9.90646 -9.90638 -1.06981 -1.06981 -0.98870 -0.98861 -0.89708 -0.89680 -0.86980 -0.86440 -0.76720 -0.71140 -0.70193 -0.69505 -0.69360 -0.64103 -0.62855 -0.58041 -0.57873 -0.55286 -0.54685 -0.52687 -0.49877 -0.48816 -0.46789 -0.46056 -0.46044 -0.45960 -0.45210 -0.44205 -0.42757 -0.41653 -0.39580 -0.39411 -0.38805 -0.38755 -0.38014 -0.38014 -0.37525 -0.37092 -0.36614 -0.36168 -0.35986 -0.35579 -0.35300 -0.35115 -0.33132 -0.31337 -0.29546 -0.29135 -0.25993 -0.25960 -0.24739 -0.24722 -0.23872 -0.23308 -0.21082 -0.21078 -0.12601 -0.12592 -0.01716 -0.01640 0.03755 0.04834 0.06470 0.06639 0.08378 0.08785 0.08904 0.09004 0.09725 0.09741 0.10383 0.11036 0.11467 0.12101 0.12392 0.12417 0.14800 0.15447 0.15527 0.15749 0.15857 0.15945 0.16222 0.16401 0.17736 0.17741 0.18573 0.18909 0.19413 0.19496 0.20446 0.21264 0.21612 0.21955 0.22842 0.22884 0.24409 0.24491 0.25886 0.26508 0.27493 0.28350 0.29961 0.30463 0.30724 0.31084 0.31607 0.32531 0.33869 0.34354 0.35379 0.35939 0.37116 0.37436 0.39582 0.40193 0.40605 0.41112 0.41884 0.43496 0.43890 0.44516 0.44525 0.46099 0.46763 0.47715 0.48408 0.49391 0.50592 0.52792 0.54416 0.55695 0.57493 0.58130 0.58957 0.59064 0.59413 0.60472 0.61282 0.62243 0.62490 0.65764 0.66758 0.69401 0.71098 0.71987 0.72080 0.76016 0.76278 0.76818 0.79263 0.80484 0.81422 0.83536 0.85109 0.85175 0.85544 0.87353 0.88878 0.92189 0.94499 0.94649 0.96828 0.97444 0.97952 1.01043 1.02840 1.02910 1.04021 1.04379 1.06313 1.06447 1.10195 1.10401 1.12030 1.12567 1.15119 1.15258 1.17193 1.17413 1.20251 1.20661 1.21823 1.27532 1.28797 1.30295 1.34285 1.37730 1.38118 1.41275 1.49700 1.52348 1.66166 1.66563 1.67496 1.67497 22.34470 22.34765 22.45358 22.52962 22.53238 22.57315 22.59962 22.64078 22.64341 22.67197 31.28901 31.29006 31.43616 31.43729 31.47897 31.49645 41.48192 41.48293 41.52919 41.53302 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 O O O O N N N N N N 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 -0.271864 -0.271864 -0.244519 -0.244519 -0.416151 -0.416159 -0.161599 -0.161599 0.030921 0.030921 -0.027079 -0.027065 -0.489183 -0.437837 -0.489193 -0.437856 0.335702 0.335706 -0.625579 -0.625580 0.262287 0.262286 0.211406 0.234412 0.249770 0.215215 0.211408 0.234413 0.215215 0.249785 0.344905 0.344908 0.256500 0.276267 0.256424 0.256424 0.256501 0.276268 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 O O O O N N N N N N C C C C C C C C C C -0.271864 -0.271864 -0.244519 -0.244519 -0.071246 -0.071251 -0.161599 -0.161599 0.030921 0.030921 0.235209 0.235221 -0.043364 0.027148 -0.043373 0.027144 0.335702 0.335706 0.163613 0.163613 0.00000 -1.93678436e-05 -8.15852469e-05 2.51099217e-01 2.20691945e+02 1.97443535e+01 1.54809427e+02 2.53257427e-03 4.26006242e-03 1.32530520e+02 -0.0010 -0.0009 -0.0007 3.3221 6.1446 17.1854 22.8803 26.5483 29.6446 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8677 26.5026 29.6420 42.5020 63.0334 89.0137 94.4036 102.4418 137.5831 137.9375 147.3451 160.5233 176.8553 201.1661 226.0334 252.0784 258.9578 314.7439 317.6522 325.4445 360.2421 363.1367 390.5868 392.7957 413.7751 433.4701 457.0874 486.0799 489.0158 501.9115 598.4847 662.1940 662.2444 683.9678 708.0707 716.7339 740.6972 748.4172 772.5073 794.9673 822.8823 844.9204 862.7786 881.3626 913.4126 924.9986 940.4279 976.1781 997.1831 1013.8828 1049.8582 1054.0820 1112.6808 1115.8657 1115.9068 1117.7016 1136.4790 1145.4731 1166.0729 1171.9722 1195.6654 1196.2460 1244.8814 1263.5587 1267.3059 1283.9829 1296.2735 1317.6852 1328.5921 1338.1149 1354.0249 1358.3493 1359.3904 1360.3946 1366.3857 1377.8266 1413.5031 1413.5468 1462.5192 1462.5687 1463.5557 1464.6908 1467.7777 1468.4579 1473.3256 1474.7387 1485.9379 1502.4957 1661.6942 1664.0110 2986.9729 2989.0870 2990.7051 2992.1073 3005.5881 3005.6161 3024.1036 3025.3688 3041.4103 3050.3435 3059.4465 3063.6563 3090.4707 3090.4774 3147.5510 3147.5516 3499.1624 3499.2244 8.1996 6.8280 5.2577 3.7325 8.0670 3.6738 4.3487 5.3287 1.1850 1.1911 4.0298 4.9367 4.2229 5.9089 5.1584 3.9104 5.8780 3.2695 3.4587 3.0831 2.4830 3.3337 5.8249 5.9395 2.8886 4.2835 3.5318 6.6124 3.9902 4.3257 3.9458 1.1176 1.1091 2.9373 10.7884 5.0919 5.2469 5.1578 1.5146 4.6957 5.4564 4.6107 2.6623 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