Gaussian 09 GINC-KIMIK2019 CBGUSER 000244503 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:9,18,19,14,15,16,17,10,11,12,13,6,4,7,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37OOCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7393.inp" -scrdir="/scratch/" chk=000244503.chk nprocshared=4 mem=7GB #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 000244503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 5 3 6 4 20 7 9 21 6 8 22 23 24 10 11 12 13 25 26 27 14 28 15 29 16 30 17 31 18 32 18 33 19 34 19 35 36 37 1.4428 1.4519 1.4353 1.4446 1.5449 1.1054 1.5108 1.5305 1.1273 1.5448 1.5082 1.114 1.1013 1.1022 1.4037 1.4032 1.403 1.4006 1.0957 1.1 1.0958 1.3971 1.0878 1.3977 1.0878 1.3976 1.0887 1.397 1.0966 1.3986 1.0887 1.398 1.0886 1.3988 1.0889 1.3985 1.0888 1.0875 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 7 7 9 1 1 1 6 6 8 2 2 2 5 5 23 4 4 10 5 5 12 4 4 4 25 25 26 7 7 14 7 7 15 8 8 16 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 2 4 20 4 20 20 7 9 21 9 21 21 6 8 22 8 22 22 5 23 24 23 24 24 10 11 11 12 13 13 25 26 27 26 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 18 33 33 19 34 34 19 35 35 15 36 36 17 37 37 110.38 109.3271 105.9827 109.642 107.2375 111.9053 106.5809 115.0022 110.8929 109.413 107.22 111.4856 109.7601 107.9312 104.6313 110.3218 103.3814 113.3997 112.5695 111.7941 104.8454 104.5326 108.0601 114.2831 113.8437 110.4867 120.9458 119.6322 119.421 119.0533 121.2656 119.6785 112.3404 110.5868 111.1091 107.366 107.2154 108.023 120.1752 120.1637 119.6611 120.1874 120.1873 119.6247 119.9846 120.3794 119.6354 120.2118 119.43 120.3553 120.2576 119.813 119.9294 120.2409 119.8031 119.9559 120.1898 119.8413 119.9685 120.0551 119.9194 120.0254 119.7179 120.1263 120.1556 119.8793 120.045 120.0755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 20 20 20 3 3 9 9 21 21 3 3 3 7 7 7 21 21 21 1 1 1 8 8 8 22 22 22 1 1 6 6 22 22 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 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 19 19 19 19 19 19 19 19 2 4 20 6 8 22 1 4 20 5 23 24 7 9 21 7 9 21 7 9 21 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 2 23 24 2 23 24 2 23 24 12 13 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 19 34 19 34 19 35 19 35 15 36 15 36 14 36 14 36 17 37 17 37 16 37 16 37 -14.7581 106.191 -128.3156 2.0251 -120.2768 120.0492 22.4831 -96.9915 136.4935 -20.9758 -141.5209 100.7804 -175.2656 61.3536 -55.4527 -57.9672 178.652 61.8456 63.8291 -59.5517 -176.3581 -60.985 119.3809 61.1956 -118.4385 -179.2683 1.0976 65.0067 -54.9316 -174.8842 -58.0231 -177.9614 62.0861 -178.6371 61.4245 -58.528 11.3145 125.1665 -106.5767 131.5839 -114.564 13.6928 -100.2492 13.6029 141.8597 -134.8116 45.7761 108.2031 -71.2092 -20.3632 160.2245 -179.64 0.3986 -0.0051 -179.9665 179.5683 -0.7344 -0.0715 179.6258 -179.1607 1.1153 0.2611 -179.4629 179.3965 -1.2278 -0.0122 179.3635 0.0964 -179.8235 -179.942 0.138 0.0573 179.9181 -179.6417 0.2191 -0.2724 179.959 179.4537 -0.315 -0.2265 179.6588 -179.5964 0.2889 -0.1107 -179.9705 179.8092 -0.0506 0.0339 179.8936 -179.8267 0.033 0.0336 -179.7974 179.802 -0.029 0.2159 -179.9531 -179.6693 0.1617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 10150 LenP2D= 32973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.77D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00123 0.00335 0.00361 0.00417 0.00802 0.01512 0.01519 0.02039 0.02056 0.02082 0.02096 0.02100 0.02108 0.02109 0.02111 0.02113 0.02114 0.02116 0.02117 0.02118 0.02119 0.02122 0.02131 0.04002 0.04220 0.04880 0.05036 0.05134 0.05463 0.05590 0.05654 0.05760 0.05827 0.06809 0.08640 0.09483 0.10736 0.11049 0.14276 0.15324 0.15842 0.15915 0.15929 0.15987 0.15998 0.16000 0.16001 0.16003 0.16006 0.16014 0.16017 0.16029 0.16139 0.17427 0.18442 0.20980 0.21816 0.21988 0.22000 0.22009 0.22345 0.23483 0.23963 0.24491 0.25010 0.26269 0.28227 0.29392 0.30400 0.31339 0.31587 0.32217 0.32844 0.33290 0.33485 0.33557 0.33760 0.34169 0.34198 0.34566 0.34943 0.34956 0.34968 0.34971 0.34979 0.35029 0.35074 0.35080 0.35158 0.35840 0.36267 0.40117 0.41610 0.41677 0.41732 0.42199 0.45132 0.45372 0.45586 0.45838 0.45868 0.45905 0.46104 0.48171 RFO step: Lambda=-7.38765723D-09. 1 2 3 0.01002977 0.00004657 0.00000000 0.00002620 0.00001692 0.00001692 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.77598 2.81525 2.81437 2.78972 2.91674 2.09827 2.89119 2.93000 2.09214 2.92882 2.85689 2.09734 2.08205 2.09310 2.68249 2.67743 2.67567 2.67958 2.08904 2.08382 2.08643 2.66883 2.07290 2.67063 2.07246 2.67120 2.07364 2.66685 2.06982 2.67249 2.07142 2.67130 2.07124 2.67112 2.07048 2.67480 2.07082 2.07091 2.07065 1.85934 1.87058 1.85974 1.91062 1.92871 1.95337 1.85647 1.95236 1.92600 1.92302 1.85127 1.96755 1.89657 1.89531 1.76154 1.92049 1.90776 2.01458 1.91687 1.93391 1.81137 1.87944 1.93634 1.98212 1.92835 1.92302 2.11475 2.10242 2.06598 2.09529 2.10612 2.08130 1.94811 1.92658 1.92191 1.88168 1.87983 1.90437 2.10954 2.09411 2.07951 2.11184 2.08031 2.09101 2.10316 2.08932 2.09070 2.09948 2.07877 2.10445 2.09813 2.09152 2.09353 2.09644 2.09186 2.09488 2.09477 2.09243 2.09595 2.09869 2.09191 2.09258 2.08442 2.09919 2.09958 2.08888 2.09686 2.09742 0.38725 2.50276 -1.62258 -0.63517 -2.77151 1.38422 0.04160 -2.04640 2.09967 -0.43184 -2.53818 1.63932 3.11787 0.93393 -1.11418 -1.10745 2.99179 0.94369 0.97401 -1.20994 3.02514 -1.23521 1.89636 0.92317 -2.22845 3.02499 -0.12663 1.07788 -1.01455 -3.11832 -1.08215 3.10861 1.00483 3.09849 1.00606 -1.09771 0.64862 2.68422 -1.42803 2.71798 -1.52961 0.64133 -1.36398 0.67161 2.84255 -2.44116 0.73379 1.86317 -1.24506 -0.32932 2.84563 3.13526 -0.01382 0.00349 3.13760 -3.13873 -0.00568 -0.00689 3.12616 -3.09619 0.04985 0.01252 -3.12463 3.10364 -0.07111 -0.00485 3.10358 0.00154 -3.14095 -3.13263 0.00807 0.00526 -3.13998 -3.12774 0.01021 -0.00959 3.14104 3.12756 -0.00500 -0.00574 3.13180 -3.11369 0.02385 -0.00326 3.13890 3.13923 -0.00179 -0.00010 3.14093 -3.13804 0.00299 -0.00110 -3.13431 3.13144 -0.00176 0.00873 -3.14125 -3.12881 0.00440 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00099 -0.00006 -0.00077 -0.00025 0.00048 -0.00025 -0.00002 -0.00007 0.00006 -0.00021 0.00016 -0.00009 -0.00012 0.00011 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00149 -0.00047 0.00020 -0.00034 -0.00003 0.00059 -0.00032 -0.00009 -0.00003 -0.00002 0.00007 0.00025 -0.00006 -0.00022 0.00030 0.00020 -0.00001 -0.00028 -0.00010 -0.00008 -0.00073 -0.00051 0.00069 0.00043 -0.00002 0.00011 0.00008 -0.00005 -0.00004 -0.00028 0.00031 -0.00005 0.00004 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0.00000 0.00000 -0.00025 -0.00027 -0.00021 0.00007 0.00013 0.00007 0.00035 0.00041 0.00032 -0.00031 -0.00029 -0.00032 -0.00004 0.00001 -0.00004 -0.00005 0.00000 -0.00004 -0.00003 0.00002 -0.00002 0.00055 0.00057 0.00059 0.00061 0.00057 0.00059 0.00022 0.00017 0.00016 0.00018 0.00013 0.00012 0.00022 0.00016 0.00016 0.00016 0.00015 0.00017 0.00013 0.00012 0.00015 0.00013 0.00011 0.00014 -0.00065 -0.00065 -0.00060 -0.00061 -0.00058 -0.00058 0.00005 0.00008 0.00003 0.00007 -0.00009 -0.00005 -0.00008 -0.00003 0.00003 0.00006 0.00003 0.00007 -0.00001 -0.00005 -0.00002 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00006 0.00004 0.00001 -0.00001 -0.00004 0.00002 -0.00007 -0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00005 0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00107 -0.00010 -0.00080 -0.00025 0.00047 -0.00026 -0.00001 -0.00004 0.00009 -0.00022 0.00017 -0.00009 -0.00012 0.00011 0.00003 0.00002 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00162 -0.00037 0.00031 -0.00042 -0.00007 0.00055 -0.00035 0.00001 0.00003 0.00003 0.00003 0.00015 -0.00006 -0.00019 0.00031 0.00020 0.00003 -0.00035 -0.00009 -0.00005 -0.00070 -0.00053 0.00068 0.00041 -0.00003 0.00014 0.00007 -0.00003 -0.00004 -0.00030 0.00034 -0.00005 0.00001 -0.00001 0.00007 -0.00006 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00006 0.00005 -0.00006 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.01223 -0.01163 -0.01194 0.00631 0.00645 0.00637 0.01351 0.01352 0.01341 -0.00950 -0.00936 -0.00960 0.00035 0.00012 0.00031 0.00080 0.00057 0.00076 0.00073 0.00050 0.00069 -0.00178 -0.00227 -0.00162 -0.00210 -0.00180 -0.00228 0.00076 0.00084 0.00078 0.00060 0.00068 0.00062 0.00071 0.00078 0.00073 0.00194 0.00109 0.00155 0.00222 0.00136 0.00183 0.00180 0.00094 0.00140 -0.00219 -0.00168 -0.00250 -0.00199 -0.00205 -0.00155 -0.00042 -0.00050 0.00006 -0.00002 0.00036 0.00043 -0.00011 -0.00005 0.00063 0.00060 0.00014 0.00011 -0.00065 -0.00067 -0.00015 -0.00016 0.00002 0.00002 0.00010 0.00010 0.00009 0.00007 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00005 -0.00001 0.00007 0.00001 -0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00005 0.00001 -0.00004 -0.00007 0.00002 -0.00011 -0.00002 0.00006 -0.00003 0.00012 0.00003 2.77705 2.81515 2.81357 2.78948 2.91721 2.09801 2.89118 2.92996 2.09223 2.92861 2.85706 2.09725 2.08193 2.09321 2.68252 2.67746 2.67572 2.67956 2.08904 2.08382 2.08644 2.66884 2.07287 2.67062 2.07246 2.67119 2.07366 2.66688 2.06980 2.67247 2.07142 2.67132 2.07124 2.67113 2.07047 2.67478 2.07083 2.07091 2.07065 1.86096 1.87021 1.86005 1.91020 1.92864 1.95391 1.85612 1.95237 1.92603 1.92305 1.85130 1.96769 1.89651 1.89512 1.76185 1.92069 1.90779 2.01423 1.91677 1.93385 1.81067 1.87891 1.93702 1.98253 1.92832 1.92316 2.11481 2.10239 2.06594 2.09499 2.10645 2.08125 1.94812 1.92656 1.92198 1.88162 1.87981 1.90439 2.10956 2.09411 2.07949 2.11187 2.08033 2.09095 2.10321 2.08926 2.09071 2.09949 2.07880 2.10441 2.09814 2.09151 2.09353 2.09643 2.09188 2.09487 2.09476 2.09244 2.09595 2.09872 2.09189 2.09257 2.08442 2.09919 2.09958 2.08887 2.09688 2.09741 0.37503 2.49113 -1.63452 -0.62886 -2.76506 1.39059 0.05511 -2.03288 2.11308 -0.44134 -2.54754 1.62972 3.11822 0.93405 -1.11387 -1.10665 2.99236 0.94444 0.97473 -1.20944 3.02583 -1.23700 1.89409 0.92155 -2.23056 3.02319 -0.12891 1.07864 -1.01371 -3.11754 -1.08155 3.10929 1.00545 3.09919 1.00685 -1.09698 0.65057 2.68531 -1.42648 2.72020 -1.52825 0.64316 -1.36219 0.67255 2.84395 -2.44335 0.73211 1.86067 -1.24705 -0.33137 2.84409 3.13484 -0.01431 0.00355 3.13758 -3.13837 -0.00525 -0.00700 3.12612 -3.09556 0.05045 0.01265 -3.12452 3.10299 -0.07178 -0.00500 3.10342 0.00157 -3.14092 -3.13253 0.00817 0.00535 -3.13991 -3.12771 0.01021 -0.00961 3.14105 3.12756 -0.00496 -0.00569 3.13179 -3.11362 0.02386 -0.00331 3.13890 3.13918 -0.00179 -0.00010 3.14087 -3.13802 0.00295 -0.00117 -3.13429 3.13134 -0.00179 0.00879 -3.14128 -3.12869 0.00443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.035263 0.010031 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.031130e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 3 5 3 6 4 20 7 9 21 6 8 22 23 24 10 11 12 13 25 26 27 14 28 15 29 16 30 17 31 18 32 18 33 19 34 19 35 36 37 1.469 1.4898 1.4893 1.4763 1.5435 1.1104 1.53 1.5505 1.1071 1.5499 1.5118 1.1099 1.1018 1.1076 1.4195 1.4168 1.4159 1.418 1.1055 1.1027 1.1041 1.4123 1.0969 1.4132 1.0967 1.4135 1.0973 1.4112 1.0953 1.4142 1.0962 1.4136 1.0961 1.4135 1.0956 1.4154 1.0958 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 7 7 9 1 1 1 6 6 8 2 2 2 5 5 23 4 4 10 5 5 12 4 4 4 25 25 26 7 7 14 7 7 15 8 8 16 8 8 17 10 10 18 11 11 18 12 12 19 13 13 19 14 14 15 16 16 17 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 2 4 20 4 20 20 7 9 21 9 21 21 6 8 22 8 22 22 5 23 24 23 24 24 10 11 11 12 13 13 25 26 27 26 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 18 33 33 19 34 34 19 35 35 15 36 36 17 37 37 106.5323 107.1764 106.5553 109.4706 110.5071 111.9196 106.3678 111.8618 110.3516 110.1807 106.0699 112.7322 108.6652 108.5931 100.9291 110.036 109.3065 115.4269 109.8283 110.8046 103.7836 107.6841 110.9439 113.5668 110.4861 110.181 121.166 120.4596 118.372 120.0514 120.6716 119.2497 111.6188 110.3848 110.1175 107.8121 107.7061 109.1122 120.8678 119.9837 119.1472 120.9992 119.1928 119.8062 120.5023 119.7092 119.788 120.2913 119.105 120.5761 120.2142 119.8351 119.9507 120.1171 119.8547 120.0279 120.0216 119.8872 120.0892 120.2462 119.8573 119.8961 119.4285 120.2745 120.2969 119.6842 120.141 120.1731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 20 20 20 3 3 9 9 21 21 3 3 3 7 7 7 21 21 21 1 1 1 8 8 8 22 22 22 1 1 6 6 22 22 4 4 11 11 4 4 10 10 5 5 13 13 5 5 12 12 7 7 28 28 7 7 29 29 8 8 30 30 8 8 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 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 19 19 19 19 19 19 19 2 4 20 6 8 22 1 4 20 5 23 24 7 9 21 7 9 21 7 9 21 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 2 23 24 2 23 24 2 23 24 12 13 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 19 34 19 34 19 35 19 35 15 36 15 36 14 36 14 36 17 37 17 37 16 37 16 22.1879 143.3974 -92.9669 -36.3926 -158.7961 79.31 2.3836 -117.2502 120.3024 -24.7429 -145.4273 93.9259 178.6409 53.5101 -63.8377 -63.452 171.4172 54.0694 55.8064 -69.3244 173.3278 -70.7724 108.6532 52.8935 -127.6809 173.3191 -7.2553 61.7578 -58.1293 -178.6668 -62.0027 178.1102 57.5727 177.5303 57.6433 -62.8942 37.1633 153.7945 -81.82 155.7289 -87.6399 36.7456 -78.1506 38.4806 162.8661 -139.8682 42.0432 106.7519 -71.3366 -18.8687 163.0428 179.6372 -0.7916 0.1999 179.7711 -179.836 -0.3254 -0.3946 179.116 -177.3984 2.8562 0.7173 -179.0282 177.8256 -4.0741 -0.278 177.8222 0.0883 -179.963 -179.4865 0.4622 0.3016 -179.9075 -179.2061 0.5849 -0.5493 179.9681 179.1959 -0.2867 -0.3291 179.4388 -178.4012 1.3667 -0.1867 179.8458 179.8646 -0.1028 -0.0056 179.9618 -179.7963 0.1711 -0.063 -179.5825 179.4186 -0.101 0.5004 -179.9802 -179.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 236.1806999999999 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6.707652 5.936346 4.787921 4.117851 6.833406 4.913701 3.872175 3.118145 3.097026 1.811834 0.000000 3.247151 4.240001 2.819088 2.211127 4.686540 5.131026 2.860631 5.629884 1.105473 2.868138 4.191003 6.802804 5.725441 4.186105 5.185331 7.868437 6.951241 5.188721 7.936203 2.726253 3.106731 4.993059 6.068051 5.469018 0.000000 2.497505 4.110096 2.769887 2.193419 3.955156 4.542781 3.514959 4.503825 1.102712 4.141526 4.583106 5.761957 4.263243 5.509733 5.850154 6.635396 5.378097 6.243236 6.475061 3.247165 2.498323 4.567158 5.606501 4.612117 1.784329 0.000000 3.881585 4.686291 3.498797 2.191035 5.314720 5.491133 2.802641 6.050903 1.104092 3.351359 3.698930 7.380022 5.753617 4.505893 4.770078 8.293868 6.880594 5.111163 8.079001 3.885128 2.529373 5.928215 6.524737 5.477548 1.784239 1.797847 0.000000 4.314402 4.074226 3.154631 2.782786 5.418294 5.401618 2.185090 6.732215 2.905832 1.096931 3.435198 7.835560 7.123607 2.169532 3.916329 9.096471 8.485860 3.437885 9.387128 2.595587 3.837784 5.488253 6.073645 5.937862 2.304230 3.861317 3.331311 0.000000 4.744548 3.510161 3.709684 2.751177 5.419375 4.467249 2.173923 6.391813 3.975560 3.430065 1.096697 7.716808 6.256725 3.914221 2.177335 8.738506 7.479405 3.441528 8.637286 4.385596 2.342150 6.123593 5.139828 4.200472 4.681634 4.659102 3.932843 4.343304 0.000000 3.999851 4.882492 5.027496 6.358627 2.740536 3.743647 7.518821 2.179205 6.833550 8.129713 8.270760 1.097325 3.439925 9.333048 9.459444 2.177930 3.918946 9.947109 3.441300 5.276214 6.378422 2.399973 3.672513 4.243635 7.052442 6.254779 7.842573 7.845618 8.082876 0.000000 2.616450 4.005198 3.695181 3.964719 2.744643 3.227981 5.394226 2.172836 4.242945 6.499837 5.904240 3.433360 1.095301 7.795946 7.307184 3.921292 2.182622 8.152498 3.446652 4.646926 3.389496 3.788073 4.143760 2.723226 5.055431 3.504560 4.837838 6.513567 5.391579 4.339179 0.000000 6.583333 5.656811 5.230451 4.744873 7.503593 7.124023 3.452544 8.907699 5.126674 2.176336 3.913718 9.998603 9.320705 1.096150 3.436720 11.307978 10.709368 2.179322 11.632325 4.709775 5.588170 7.528030 7.592976 7.620942 4.664085 6.183366 5.209604 2.491911 5.010347 9.927989 8.665054 0.000000 6.887362 5.284519 5.597520 4.735043 7.522628 6.464560 3.451942 8.670777 5.804184 3.915533 2.177325 9.924845 8.690928 3.437247 1.096051 11.040439 9.945137 2.179503 11.052323 5.903550 4.697204 8.022478 6.891362 6.379839 6.197564 6.715898 5.612058 5.012378 2.504006 10.136956 7.869140 4.345609 0.000000 5.785931 6.955008 7.040382 8.136882 4.712650 5.637679 9.457739 3.446884 8.433193 10.229590 10.121986 2.177613 3.921962 11.499380 11.406182 1.095649 3.440610 12.047348 2.179742 7.472555 7.930960 4.739613 5.642832 5.725307 8.800191 7.635940 9.320761 9.969024 9.750785 2.504644 5.016853 12.164958 12.006067 0.000000 4.936052 6.374993 6.164948 6.445136 4.719727 5.313663 7.879027 3.445153 6.516060 8.994135 8.304548 3.917471 2.175371 10.296629 9.700029 3.439154 1.095832 10.618918 2.179572 7.048403 5.807409 5.578609 5.965312 4.712626 7.302099 5.611282 6.985546 8.964153 7.671257 5.014691 2.514060 11.164255 10.167572 4.346708 0.000000 7.616428 6.154272 6.184662 5.478059 8.380008 7.571812 3.948141 9.728202 6.249797 3.444379 3.444083 10.905992 9.981438 2.182574 2.182246 12.161889 11.338070 1.095881 12.361082 6.035478 5.921832 8.608265 7.952587 7.815361 6.200389 7.316365 6.120621 4.341796 4.348203 10.935412 9.227663 2.513961 2.514930 13.072051 11.686091 0.000000 6.143294 7.541325 7.485566 8.177103 5.446317 6.242501 9.609713 3.935188 8.312692 10.592148 10.141834 3.442259 3.443814 11.910564 11.512961 2.180375 2.182474 12.337447 1.095742 8.177882 7.714085 5.935158 6.554984 5.911026 8.907972 7.387452 8.979096 10.437096 9.588517 4.346853 4.353184 12.696864 12.024840 2.512999 2.512376 13.399660 0.000000 1.2127733 0.1500362 0.1473844 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 11325 NPrTT= 57744 LenC2= 9815 LenP2D= 31634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.00D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 214 214 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.656095617136 -807.761955974778 -0.105860357642 -807.937147662864 -0.175191688086 -807.940784776564 -0.003637113700 -807.946123922499 -0.005339145935 -807.946371356073 -0.000247433574 -807.946394952444 -0.000023596370 -807.946397955768 -0.000003003324 -807.946263565195 0.000134390573 -807.946263935701 -0.000000370506 -807.946263861312 0.000000074388 -807.946264068196 -0.000000206884 -807.946264070790 -0.000000002594 -807.946264070984 -0.000000000194 -807.946264071018 -0.000000000035 -807.946264071027 -0.000000000008 -807.946264071 16 8.047232932748e+02 -4.645249177285e+03 1.650628828950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.20388829e-01 3.40656734e-01 1.95070281e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001269147 -0.006243447 -0.021659013 -0.020836406 -0.010453156 0.011983420 -0.005036109 0.003060567 -0.003227530 0.000859664 0.001361578 -0.000049219 0.012230771 -0.008409890 0.000952076 -0.002509043 0.000795070 0.012356295 0.010721748 0.003028189 -0.000980407 0.002396850 -0.012525044 0.005169750 0.006797307 0.001140795 -0.008099289 0.000081781 -0.003575257 -0.002268490 0.000982975 0.001678776 0.001134008 0.001269510 -0.003161935 0.001408545 -0.009559671 0.004256418 -0.001995778 -0.006960640 -0.006952843 -0.002389405 -0.001399148 0.009045930 0.005645560 0.010679043 -0.000411448 0.002149529 -0.004896469 0.007080125 -0.003334889 -0.008887349 0.002258572 0.003630013 0.008104674 0.007210952 -0.001706230 -0.005276268 0.004337409 -0.003520030 -0.014073668 -0.010351627 -0.000031765 0.003240194 0.007768470 0.006784527 0.006756057 0.002576110 0.001306602 0.007589111 0.002743419 0.000457476 -0.004554247 -0.004464025 -0.000725170 0.002913497 -0.000786116 -0.000781857 -0.002274733 0.005251819 -0.001476938 0.000455347 -0.004875981 -0.003312547 0.005338266 0.002938738 0.000533687 0.000696289 -0.005196174 0.001894945 0.007475403 0.001119658 -0.001434748 -0.004020446 -0.003053431 -0.000772068 -0.001018016 0.004309229 0.002815320 0.004718901 -0.000423409 0.000679422 -0.001442184 0.004161763 -0.001965462 -0.005168874 0.001288568 0.002034306 0.003336738 0.003471627 -0.001204647 0.021659013 0.005888529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.961723528316 -807.963563294547 -0.001839766231 -807.963546432510 0.000016862037 -807.963577460831 -0.000031028321 -807.963579057850 -0.000001597019 -807.963522414086 0.000056643765 -807.963522858160 -0.000000444074 -807.963522770055 0.000000088105 -807.963522911684 -0.000000141629 -807.963522913582 -0.000000001898 -807.963522913774 -0.000000000192 -807.963522913841 -0.000000000067 -807.963522913827 0.000000000014 -807.963522914 13 8.037967943603e+02 -4.542181769191e+03 1.599775324720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.29784 0.61411 -0.70127 0.25446 0.22006 -0.41890 0.18267 0.19339 0.49071 0.68015 -0.15545 0.51163 0.01242 -0.68043 0.39065 0.44759 -1.11865 0.96091 -1.35369 -0.49558 -0.61484 1.61873 -0.26087 1.41857 2.49795 0.97400 0.68401 0.37250 0.09097 0.03007 -0.31946 -2.28355 -0.04822 -0.18916 0.10068 -0.06441 0.05017 0.06923 -0.07476 -0.03964 -0.05202 -0.00408 0.00807 -0.05177 -0.03072 0.04747 -0.02984 0.02118 0.01682 -0.02819 -0.03619 0.00491 -0.00338 0.00337 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85925 0.94634 0.94379 0.94113 1.34010 1.11574 0.18022 0.46945 0.36785 1.13244 0.85929 0.95109 0.90831 1.03463 1.33807 1.02336 0.29164 0.44922 0.27084 1.17466 0.81384 0.76839 0.53631 0.78304 0.96471 0.70331 -0.00546 0.18709 0.06864 1.17430 0.81397 0.72518 0.62656 0.86694 0.89773 0.87140 0.05505 0.17804 0.05844 1.17445 0.81393 0.74397 0.63799 0.83848 0.94704 0.77039 0.04003 0.19351 0.04517 1.17444 0.81412 0.75051 0.60396 0.70016 0.94900 0.93382 0.06127 0.18665 0.16097 1.17442 0.81396 0.75628 0.39619 0.87537 0.87996 0.82075 -0.11592 -0.16923 0.02262 1.17438 0.81396 0.75622 0.40149 0.89970 0.88830 0.80541 -0.18451 -0.17073 0.12602 1.17424 0.81433 0.72343 0.70842 0.94035 0.92089 0.84721 0.23595 0.21877 0.13246 1.17437 0.81403 0.75073 0.54585 0.89740 0.88750 0.83157 0.08010 0.18372 0.22732 1.17440 0.81404 0.75400 0.55202 0.90271 0.88980 0.81593 0.14060 0.21229 0.18047 1.17439 0.81404 0.75164 0.55934 0.91621 0.90367 0.79183 0.06765 0.21824 0.25121 1.17439 0.81401 0.75246 0.55806 0.94211 0.88245 0.78709 0.14639 0.11694 0.20146 1.17441 0.81413 0.75451 0.52916 0.89920 0.89052 0.81433 0.07982 0.14146 0.14746 1.17442 0.81414 0.75565 0.52058 0.89410 0.88726 0.82150 0.03296 0.11024 0.21374 1.17442 0.81415 0.75555 0.52076 0.93048 0.88943 0.78375 0.10895 0.04768 0.19770 1.17442 0.81414 0.75560 0.52300 0.91269 0.90337 0.78754 -0.04715 0.17007 0.23177 1.17442 0.81417 0.75487 0.53397 0.91133 0.87361 0.81788 0.15320 0.04019 0.17073 1.17443 0.81417 0.75617 0.53240 0.93343 0.88414 0.78259 0.10740 0.05264 0.20154 0.51835 0.25992 0.51452 0.26362 0.51643 0.25780 0.51388 0.25592 0.51450 0.26932 0.51195 0.28204 0.50860 0.24215 0.50991 0.26426 0.51730 0.25834 0.51654 0.25399 0.51583 0.25173 0.51325 0.23479 0.51656 0.26168 0.51640 0.26045 0.51594 0.25600 0.51587 0.25720 0.51614 0.25750 0.51570 0.25416 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.296311 -0.258874 0.005465 -0.267603 -0.204956 -0.334919 0.545604 0.489771 -0.716050 -0.392602 -0.436259 -0.448211 -0.375357 -0.244991 -0.224591 -0.222869 -0.225448 -0.244368 -0.238901 0.221729 0.221853 0.225772 0.230199 0.216183 0.206009 0.249259 0.225829 0.224361 0.229475 0.232436 0.251959 0.221763 0.223151 0.228059 0.226932 0.226360 0.230142 0.00000 6.29368705e-01 5.01258650e-02 1.13958971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5997 0.1274 0.2897 1.6307 -99.2317 -103.6453 -115.9604 1.1003 2.3817 -0.6640 7.0474 2.6338 -9.6812 1.1003 2.3817 -0.6640 44.3581 14.8854 10.0153 4.9272 -8.6120 22.6242 -3.3996 12.1031 0.3291 -33.2961 -7787.1892 -619.5154 -796.4629 5.0229 -4.2335 -89.4359 28.4892 233.7114 33.8872 -1448.5012 -1639.9866 -228.9583 -10.7435 56.7936 -49.1215 0 -807.9635229 3.069E-9 6.247E-6 5.2395878,1.958164,-7.1977518,0.8180091,1.7707499,-0.4936336 C01 [X(C17H18O2)] 0.6293687 0.0501259 0.113959 @ 0.000009367 -0.000018788 -0.000008341 -0.000022907 0.000012345 -0.000009635 -0.000018812 0.000006329 0.000003172 0.000000054 -0.000003396 0.000015082 0.000012830 0.000009306 -0.000007316 0.000018222 -0.000011569 0.000011398 -0.000000343 0.000001312 -0.000005356 -0.000005722 0.000011609 -0.000000952 0.000000580 0.000002431 0.000000031 0.000001678 -0.000005420 -0.000003755 0.000001500 -0.000005040 0.000004290 0.000002832 0.000000887 0.000004843 -0.000003628 0.000004048 -0.000003351 -0.000000699 -0.000005072 -0.000001985 -0.000001717 -0.000002982 0.000002862 0.000000700 0.000002274 0.000003350 0.000004017 0.000004813 0.000005364 -0.000000710 -0.000006047 -0.000001453 -0.000001002 0.000008309 -0.000000031 0.000009312 -0.000005018 -0.000006994 0.000000222 0.000000524 0.000002056 -0.000000441 -0.000000022 -0.000008715 0.000003413 -0.000006640 -0.000000615 -0.000005841 -0.000004714 0.000000791 -0.000000075 0.000004377 -0.000002068 0.000000357 0.000005834 0.000000041 -0.000000914 0.000004702 0.000002086 -0.000001529 0.000002644 -0.000003347 -0.000001127 -0.000004865 0.000004687 0.000001244 0.000000411 -0.000004860 0.000001605 0.000001442 0.000003751 0.000000964 -0.000004203 -0.000004039 -0.000001846 -0.000008211 0.000003600 0.000001248 0.000003907 -0.000002323 -0.000001916 0.000006371 0.000004651 -0.000000465 -0.000008734 -0.000000229 -0.000000452 0.000006848 0.000003308 236.1806999999999 AuxInfo=1/0/N:9,18,19,14,15,16,17,10,11,12,13,6,4,7,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37OOCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000244503 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:9,18,19,14,15,16,17,10,11,12,13,6,4,7,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37OOCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8622.inp" -scrdir="/scratch/" chk=000244503-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 000244503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000044 0.095107 0.028478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.6461702399 226 528 226 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:9,18,19,14,15,16,17,10,11,12,13,6,4,7,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37OOCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371222 0.000000 1.468985 1.489300 0.000000 2.460029 2.513276 1.543474 0.000000 1.489764 2.381529 2.371240 3.645499 0.000000 2.344568 1.476257 2.386609 3.485148 1.549866 0.000000 3.811602 3.019913 2.523010 1.529951 4.814053 4.332298 0.000000 2.459309 3.740985 3.689726 4.703945 1.511799 2.588373 6.030686 0.000000 2.869413 3.865603 2.537226 1.550490 4.329131 4.638224 2.564781 5.154689 0.000000 4.530154 3.833189 3.203036 2.569756 5.557975 5.245677 1.419513 6.884664 3.102491 0.000000 4.775246 3.519571 3.531625 2.558499 5.570183 4.739958 1.416837 6.711175 3.712019 2.435956 0.000000 3.680165 4.814099 4.874365 6.031087 2.536574 3.575041 7.309572 1.415903 6.442714 8.064305 8.011107 0.000000 2.906714 4.337860 4.156664 4.745788 2.546221 3.281383 6.168439 1.417971 5.044170 7.190632 6.732745 2.444877 0.000000 5.877575 4.842399 4.487159 3.869965 6.796184 6.307240 2.463062 8.167671 4.440820 1.412283 2.817582 9.323705 8.497527 0.000000 6.071082 4.600965 4.730354 3.863913 6.808978 5.895567 2.463163 8.024114 4.887485 2.819500 1.413238 9.280326 8.114747 2.441871 0.000000 4.838462 6.085575 6.121678 7.136598 3.838569 4.777278 8.486427 2.456547 7.435993 9.316558 9.133195 1.413539 2.826329 10.602454 10.443818 0.000000 4.274216 5.714688 5.563098 6.084948 3.841635 4.561242 7.522465 2.453757 6.256938 8.567395 8.033386 2.821685 1.411237 9.880265 9.421642 2.446024 0.000000 6.543065 5.173114 5.125497 4.382180 7.350663 6.595013 2.852262 8.679372 5.188600 2.450460 2.449547 9.880357 8.911019 1.414219 1.413588 11.122531 10.268709 0.000000 5.080192 6.466746 6.411986 7.162511 4.350620 5.183423 8.582092 2.839449 7.359191 9.541818 9.145870 2.448549 2.451008 10.854932 10.509840 1.413494 1.415442 11.300239 0.000000 2.129233 2.093541 1.110356 2.211682 2.912395 3.106435 2.766465 4.319205 2.886181 2.921348 3.952155 5.322538 4.989756 4.158407 4.941629 6.643325 6.375308 5.030980 7.095289 0.000000 2.687803 2.665334 2.134020 1.107115 3.683568 3.322112 2.156532 4.509027 2.173560 3.459023 2.612142 5.902895 4.294674 4.617918 4.022665 6.884516 5.564019 4.847614 6.744675 3.081306 0.000000 2.131788 2.778579 2.776227 4.245863 1.109865 2.191082 5.259965 2.170082 4.869198 5.761180 6.121429 2.647745 3.449331 6.947177 7.252442 4.054446 4.614661 7.620953 4.859760 2.899802 4.507114 0.000000 3.312996 2.093180 3.263750 4.446239 2.231918 1.101774 5.091740 3.120474 5.658766 5.897392 5.389665 3.736167 4.003968 6.826041 6.395105 4.932802 5.139635 7.053252 5.531351 3.762752 4.330054 2.461933 0.000000 2.777141 2.138955 2.939644 3.625699 2.197842 1.107622 4.532654 2.713118 4.774685 5.658483 4.717476 3.817061 2.932050 6.707652 5.936346 4.787921 4.117851 6.833405 4.913701 3.872174 3.118145 3.097026 1.811834 0.000000 3.247151 4.240001 2.819088 2.211127 4.686540 5.131026 2.860631 5.629884 1.105473 2.868139 4.191004 6.802804 5.725441 4.186105 5.185331 7.868436 6.951241 5.188721 7.936203 2.726253 3.106731 4.993058 6.068051 5.469018 0.000000 2.497505 4.110096 2.769888 2.193418 3.955156 4.542782 3.514959 4.503825 1.102712 4.141526 4.583106 5.761957 4.263243 5.509732 5.850153 6.635396 5.378098 6.243235 6.475061 3.247166 2.498323 4.567157 5.606501 4.612117 1.784329 0.000000 3.881585 4.686291 3.498798 2.191035 5.314721 5.491133 2.802642 6.050903 1.104092 3.351359 3.698931 7.380022 5.753617 4.505893 4.770079 8.293867 6.880594 5.111163 8.079001 3.885129 2.529374 5.928215 6.524738 5.477548 1.784240 1.797847 0.000000 4.314403 4.074227 3.154631 2.782786 5.418294 5.401618 2.185090 6.732215 2.905832 1.096931 3.435197 7.835560 7.123607 2.169532 3.916328 9.096471 8.485860 3.437884 9.387128 2.595587 3.837784 5.488253 6.073646 5.937862 2.304231 3.861316 3.331312 0.000000 4.744547 3.510161 3.709684 2.751177 5.419375 4.467250 2.173923 6.391813 3.975560 3.430064 1.096697 7.716807 6.256725 3.914221 2.177336 8.738505 7.479405 3.441528 8.637286 4.385596 2.342151 6.123593 5.139828 4.200472 4.681635 4.659102 3.932843 4.343303 0.000000 3.999851 4.882491 5.027495 6.358627 2.740535 3.743646 7.518821 2.179205 6.833550 8.129713 8.270760 1.097325 3.439925 9.333048 9.459444 2.177930 3.918946 9.947109 3.441300 5.276214 6.378422 2.399973 3.672514 4.243635 7.052442 6.254779 7.842572 7.845618 8.082875 0.000000 2.616449 4.005197 3.695181 3.964719 2.744642 3.227981 5.394225 2.172836 4.242944 6.499837 5.904240 3.433360 1.095301 7.795946 7.307184 3.921292 2.182623 8.152498 3.446653 4.646925 3.389495 3.788072 4.143761 2.723227 5.055430 3.504559 4.837838 6.513567 5.391579 4.339179 0.000000 6.583333 5.656811 5.230452 4.744873 7.503593 7.124024 3.452544 8.907699 5.126674 2.176336 3.913718 9.998603 9.320705 1.096150 3.436720 11.307978 10.709369 2.179323 11.632325 4.709775 5.588170 7.528030 7.592976 7.620942 4.664085 6.183365 5.209604 2.491910 5.010347 9.927989 8.665054 0.000000 6.887361 5.284519 5.597520 4.735043 7.522628 6.464560 3.451942 8.670776 5.804184 3.915533 2.177324 9.924844 8.690927 3.437247 1.096052 11.040438 9.945137 2.179503 11.052323 5.903549 4.697205 8.022478 6.891362 6.379839 6.197564 6.715898 5.612059 5.012377 2.504006 10.136956 7.869140 4.345609 0.000000 5.785931 6.955007 7.040382 8.136882 4.712650 5.637678 9.457739 3.446885 8.433193 10.229591 10.121986 2.177613 3.921962 11.499381 11.406182 1.095649 3.440610 12.047348 2.179742 7.472556 7.930959 4.739613 5.642832 5.725306 8.800190 7.635940 9.320761 9.969025 9.750784 2.504644 5.016853 12.164958 12.006067 0.000000 4.936052 6.374993 6.164949 6.445137 4.719727 5.313664 7.879027 3.445154 6.516060 8.994135 8.304549 3.917472 2.175372 10.296629 9.700029 3.439154 1.095832 10.618918 2.179573 7.048403 5.807409 5.578609 5.965313 4.712627 7.302099 5.611282 6.985546 8.964154 7.671257 5.014692 2.514060 11.164255 10.167572 4.346708 0.000000 7.616428 6.154273 6.184662 5.478059 8.380008 7.571813 3.948141 9.728202 6.249797 3.444379 3.444083 10.905992 9.981438 2.182574 2.182245 12.161888 11.338070 1.095881 12.361082 6.035477 5.921832 8.608265 7.952587 7.815361 6.200390 7.316364 6.120621 4.341796 4.348202 10.935412 9.227663 2.513962 2.514930 13.072051 11.686092 0.000000 6.143295 7.541324 7.485566 8.177104 5.446317 6.242501 9.609713 3.935188 8.312692 10.592149 10.141835 3.442259 3.443815 11.910565 11.512962 2.180375 2.182475 12.337447 1.095742 8.177883 7.714085 5.935158 6.554985 5.911026 8.907972 7.387453 8.979097 10.437097 9.588518 4.346853 4.353185 12.696864 12.024840 2.512998 2.512376 13.399660 0.000000 C17H18O2 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 0 236.1806999999999 AuxInfo=1/0/N:9,18,19,14,15,16,17,10,11,12,13,6,4,7,8,5,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:37OOCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2s5;s4;s5;s4;s7;s7;s8;s8;s10;s11;s12;s13;s14s15;s16s17;s3;s4;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2127735 0.1500362 0.1473844 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= 11325 NPrTT= 57744 LenC2= 9815 LenP2D= 31634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.00D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 214 214 215 215 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.691361967664 -807.786332712275 -0.094970744611 -807.950182844084 -0.163850131809 -807.956265460176 -0.006082616092 -807.963124547495 -0.006859087319 -807.963418327532 -0.000293780036 -807.963444230178 -0.000025902646 -807.963448492657 -0.000004262479 -807.963544644575 -0.000096151918 -807.963544907087 -0.000000262512 -807.963544912861 -0.000000005774 -807.963545078821 -0.000000165960 -807.963545081214 -0.000000002393 -807.963545081326 -0.000000000112 -807.963545081334 -0.000000000008 -807.963545081322 0.000000000013 -807.963545081 16 8.037967408906e+02 -4.542181794221e+03 1.599775338009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859116. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.87D+02 6.79D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.94D+01 1.34D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.69D-01 4.96D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 5.63D-05 7.41D-04. 72 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.71D-08 9.82D-06. 4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.49D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.90D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.250 14.960 135.003 3.639 10.731 152.688 410.035 35.247 240.554 9.404 33.681 308.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2787.700S 2018-01-24T11:33:48.000+01:00 -18.77640 -18.76721 -9.99384 -9.96601 -9.95120 -9.92278 -9.91347 -9.91266 -9.91207 -9.91163 -9.91044 -9.90954 -9.90924 -9.90124 -9.90058 -9.90011 -9.89916 -9.89797 -9.88168 -0.98542 -0.89792 -0.78555 -0.77467 -0.73661 -0.70713 -0.68026 -0.66817 -0.66440 -0.64769 -0.59218 -0.57698 -0.55622 -0.54876 -0.53840 -0.52732 -0.50692 -0.47220 -0.46073 -0.45573 -0.43998 -0.42250 -0.40841 -0.40462 -0.40249 -0.39014 -0.38350 -0.37877 -0.37560 -0.36944 -0.36375 -0.36066 -0.33793 -0.33623 -0.32626 -0.31898 -0.31187 -0.30755 -0.30613 -0.29842 -0.28778 -0.28550 -0.27690 -0.23426 -0.23162 -0.22157 -0.21897 -0.21609 -0.20429 -0.04865 -0.04315 -0.03296 -0.03057 0.04963 0.05736 0.08673 0.09056 0.09235 0.09670 0.10048 0.10261 0.11251 0.11419 0.12662 0.12866 0.13400 0.13595 0.13757 0.14325 0.15078 0.15287 0.16176 0.16542 0.17329 0.17627 0.18339 0.18709 0.19320 0.20607 0.20974 0.21655 0.22469 0.22678 0.23276 0.23830 0.25734 0.26202 0.26812 0.27271 0.27862 0.28003 0.28215 0.28887 0.29070 0.29473 0.32193 0.32324 0.32358 0.32975 0.33536 0.33882 0.34625 0.35244 0.35536 0.36091 0.36517 0.37301 0.38092 0.38604 0.38980 0.39274 0.40321 0.40551 0.40982 0.41254 0.41691 0.42253 0.42566 0.43202 0.44915 0.45014 0.45544 0.46110 0.47736 0.48717 0.49312 0.49715 0.49890 0.51296 0.51808 0.54007 0.56506 0.57803 0.59890 0.60506 0.61795 0.62405 0.63055 0.64210 0.66123 0.66584 0.68928 0.71191 0.72656 0.73590 0.76430 0.78587 0.82215 0.84421 0.88208 0.89375 0.90176 0.90981 0.91764 0.92320 0.93117 0.93707 0.95360 0.97755 0.99398 1.01387 1.03132 1.03722 1.05093 1.05583 1.06920 1.08906 1.09564 1.11182 1.11699 1.12867 1.13506 1.15363 1.17147 1.19266 1.19877 1.21984 1.24230 1.25868 1.30297 1.31739 1.34333 1.35638 1.42525 1.48127 1.51798 1.72451 1.82882 22.30327 22.33941 22.48490 22.51001 22.54905 22.55472 22.56244 22.57057 22.60999 22.61811 22.65092 22.65761 22.68044 22.68797 22.70520 22.77211 22.78597 41.53488 41.56897 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.296239 -0.258845 0.005212 -0.267282 -0.204903 -0.334979 0.545824 0.489619 -0.716162 -0.392914 -0.436173 -0.448200 -0.375323 -0.245009 -0.224552 -0.222804 -0.225463 -0.244448 -0.238891 0.221743 0.221824 0.225768 0.230204 0.216209 0.206016 0.249279 0.225826 0.224391 0.229447 0.232454 0.251933 0.221764 0.223139 0.228040 0.226943 0.226400 0.230150 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 O O C C C C C C C C C C C C C C C C C -0.296239 -0.258845 0.226955 -0.045458 0.020865 0.111435 0.545824 0.489619 -0.035041 -0.168523 -0.206726 -0.215746 -0.123390 -0.023245 -0.001413 0.005236 0.001481 -0.018048 -0.008741 0.00000 6.23757257e-01 -1.22828077e-01 8.66516688e-02 2.61249631e+02 1.49602218e+01 1.35002679e+02 3.63918655e+00 1.07312762e+01 1.52688159e+02 -5.7313 -0.0004 0.0001 0.0008 5.1085 11.3282 18.5684 23.8808 33.3261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0026 23.2249 33.1091 34.7107 76.4160 95.6955 113.6516 184.5752 203.1180 223.6238 228.3757 244.9658 285.5503 306.1933 369.3465 397.8063 402.6671 404.7351 451.5055 517.9762 540.4947 568.5952 590.7031 616.2255 617.2014 635.4321 681.7455 702.9603 704.3334 763.3181 768.6411 781.7405 822.3720 839.3146 847.8448 854.8934 892.8103 911.6090 920.4768 924.7973 936.6538 970.9394 977.6652 980.3445 990.2017 990.5155 991.8336 997.3868 1012.2180 1025.9429 1028.9449 1040.3003 1051.4675 1061.1148 1087.5425 1099.7032 1137.1792 1167.2226 1171.6143 1172.9097 1184.6461 1188.9673 1207.1666 1215.3311 1243.0359 1265.0349 1276.6054 1291.3423 1295.7471 1321.0896 1333.6649 1349.0146 1362.0478 1384.6355 1389.2120 1393.1745 1441.3654 1442.9383 1470.5160 1474.7468 1484.3099 1485.3644 1485.9909 1593.9830 1595.7743 1614.3843 1616.7580 2964.6442 2970.8983 2990.7026 2991.4416 3009.8443 3083.5399 3090.2589 3102.4169 3115.9884 3117.6891 3119.5200 3128.1052 3132.7972 3140.7472 3143.3100 3152.8909 3161.3986 3166.0725 5.5660 3.8698 3.8393 4.5272 4.2569 3.8453 4.4228 3.8721 2.3436 3.7354 1.4303 3.3402 3.6115 3.8674 5.5448 4.4811 2.8048 2.8253 3.4219 3.3947 3.0935 2.9799 4.4912 6.2955 6.4157 5.7094 7.9414 1.6794 1.7950 1.8370 1.9433 3.3276 4.3280 2.8545 1.2528 1.2546 2.7849 1.8489 1.6521 2.0853 4.7070 1.3963 1.5620 2.3140 5.6173 5.4292 1.3420 1.3554 2.3058 2.1284 2.3194 2.6266 2.2564 2.3163 1.5965 1.7791 2.2858 1.2713 1.0547 1.0550 1.1082 1.1098 1.9005 1.8192 1.1666 1.4228 1.2790 1.6283 1.3747 1.2589 1.3053 1.4010 1.6071 5.8288 3.4132 1.4134 2.1595 2.1493 1.1130 1.0909 1.3058 1.7705 1.9254 6.0246 6.1394 6.1988 6.1647 1.0852 1.0847 1.0373 1.0635 1.0848 1.0987 1.1021 1.1004 1.0850 1.0873 1.0872 1.0865 1.0915 1.0916 1.0962 1.0957 1.1016 1.1013 0.0006 0.0012 0.0025 0.0032 0.0146 0.0207 0.0337 0.0777 0.0570 0.1101 0.0440 0.1181 0.1735 0.2136 0.4457 0.4178 0.2679 0.2727 0.4110 0.5366 0.5325 0.5676 0.9233 1.4085 1.4399 1.3583 2.1747 0.4889 0.5247 0.6306 0.6764 1.1981 1.7245 1.1848 0.5306 0.5402 1.3079 0.9053 0.8247 1.0508 2.4331 0.7755 0.8797 1.3103 3.2451 3.1384 0.7778 0.7944 1.3919 1.3200 1.4468 1.6748 1.4698 1.5367 1.1125 1.2677 1.7416 1.0205 0.8530 0.8552 0.9163 0.9243 1.6318 1.5831 1.0620 1.3416 1.2281 1.5998 1.3599 1.2945 1.3679 1.5022 1.7566 6.5841 3.8810 1.6164 2.6434 2.6366 1.4180 1.3979 1.6950 2.3015 2.5050 9.0187 9.2113 9.5185 9.4941 5.6198 5.6406 5.4662 5.6072 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