Gaussian 09 GINC-KIMIK2022 CBGUSER 000273906 EM64L-G09RevD.01 12-Mar-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 220.1812999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,4,5,10,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6;s7s8;s1s4s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-691.inp" -scrdir="/scratch/" chk=000273906.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 000273906 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 10 3 4 6 5 7 10 19 20 10 21 22 8 11 9 12 9 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.2018 1.3739 1.5022 1.4385 1.5022 1.4385 1.5283 1.1074 1.1074 1.5283 1.1074 1.1074 1.4188 1.4201 1.4188 1.4201 1.4596 1.4217 1.4217 1.3805 1.0888 1.3805 1.0888 1.3808 1.0917 1.3808 1.0917 1.4143 1.0889 1.4143 1.0889 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 2 10 10 19 3 3 3 10 10 21 2 2 8 3 3 9 6 6 9 7 7 8 1 1 4 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 4 6 6 5 7 7 10 19 20 19 20 20 10 21 22 21 22 22 8 11 11 9 12 12 9 13 13 8 14 14 4 5 5 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 111.6686 121.7109 126.6204 111.6687 121.7109 126.6204 103.9983 112.6625 112.6612 110.9399 110.9414 105.7704 103.9983 112.6615 112.6622 110.9418 110.9395 105.7703 118.1095 122.0017 119.8887 118.1095 122.0017 119.8887 120.1796 118.3169 121.5036 120.1796 118.3169 121.5036 125.6669 125.6669 108.6662 120.4551 119.1747 120.3702 120.4551 119.1748 120.3702 121.0529 119.0176 119.9295 121.0529 119.0175 119.9295 120.0114 120.6383 119.3503 120.0114 120.6383 119.3503 120.275 120.4656 119.2594 120.275 120.4656 119.2594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 7 7 7 2 2 5 5 2 2 19 19 20 20 3 3 21 21 22 22 2 2 11 11 2 2 8 8 3 3 12 12 3 3 9 9 6 6 13 13 6 6 9 9 7 7 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 11 11 27 27 12 12 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 7 5 7 10 19 20 10 19 20 8 11 8 11 10 21 22 10 21 22 9 12 9 12 1 5 1 5 1 5 1 4 1 4 1 4 9 13 9 13 15 23 15 23 8 14 8 14 16 24 16 24 7 14 7 14 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 -0.0001 179.9985 -179.9986 0.0 0.0057 120.22 -120.2097 -179.9959 -59.7816 59.7887 -0.0019 179.9982 179.9998 -0.0001 -0.0056 120.2105 -120.2193 179.9959 -59.788 59.7822 0.0015 -179.9983 179.9999 0.0 -179.9935 -0.0091 58.636 -121.3796 -58.6237 121.3607 179.9934 0.009 58.6231 -121.3613 -58.6366 121.379 0.0023 -179.9984 -179.9978 0.0015 179.9988 -0.0015 -0.0011 179.9987 -0.0011 179.9996 179.9987 -0.0005 -179.9999 -0.0001 0.0002 -180.0 -0.0008 179.9984 179.9999 -0.0008 -0.0009 179.9987 179.9984 -0.002 0.0004 -179.9996 -179.9988 0.0012 0.0 179.9997 -179.9997 0.0 0.0002 -179.9993 -179.9996 0.0008 -0.0002 179.9999 -179.9997 0.0003 0.0 179.9998 180.0 -0.0002 0.0006 -179.9994 -179.9991 0.0009 -0.0003 179.9999 179.9993 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8090 LenP2D= 27358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.52D-05 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00539 0.01133 0.01321 0.01501 0.01602 0.01637 0.01666 0.01757 0.01762 0.01775 0.01989 0.01991 0.01996 0.02002 0.02078 0.02078 0.02114 0.02114 0.02148 0.02149 0.02221 0.02222 0.03948 0.05501 0.06896 0.07003 0.08683 0.08765 0.09057 0.09974 0.14457 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16259 0.22000 0.22003 0.22275 0.22560 0.23572 0.24186 0.24480 0.24856 0.25000 0.25000 0.25000 0.26783 0.27423 0.28946 0.31082 0.32469 0.32814 0.32882 0.32882 0.32883 0.34622 0.34739 0.34914 0.34914 0.34935 0.34941 0.34949 0.34968 0.36576 0.37747 0.38327 0.39823 0.39990 0.40013 0.40333 0.42145 0.42918 0.43181 0.45797 0.46682 0.47298 0.47371 0.48499 0.49569 0.85538 RFO step: Lambda=-1.13419561D-06. 1 2 3 0.00094502 0.00000253 0.00000000 0.00000330 0.00000230 0.00000230 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 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 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 2.36476 2.62612 2.86228 2.72765 2.86228 2.72765 2.91670 2.09454 2.09454 2.91670 2.09454 2.09454 2.73049 2.70121 2.73049 2.70121 2.77575 2.69977 2.69977 2.64517 2.07025 2.64517 2.07025 2.64922 2.06705 2.64922 2.06705 2.69003 2.06988 2.69003 2.06988 2.07016 2.07016 1.95116 2.12023 2.21179 1.95117 2.12023 2.21179 1.80932 1.98792 1.98792 1.91361 1.91347 1.85127 1.80932 1.98792 1.98791 1.91347 1.91361 1.85127 2.07518 2.11751 2.09050 2.07518 2.11751 2.09050 2.08778 2.05635 2.13905 2.08778 2.05636 2.13905 2.18969 2.18969 1.90381 2.11141 2.07807 2.09371 2.11141 2.07807 2.09371 2.12152 2.09426 2.06741 2.12152 2.09426 2.06741 2.08681 2.10188 2.09449 2.08681 2.10188 2.09450 2.09977 2.09220 2.09121 2.09977 2.09220 2.09121 0.00000 -3.14146 3.14146 0.00000 -0.00044 2.07799 -2.07872 3.14129 -1.06346 1.06301 0.00004 -3.14156 3.14148 -0.00012 0.00044 2.07872 -2.07799 -3.14129 -1.06301 1.06346 -0.00004 3.14156 -3.14148 0.00012 3.14028 0.00071 1.01150 -2.12806 -1.01420 2.12942 -3.14028 -0.00071 1.01420 -2.12942 -1.01150 2.12806 -0.00004 3.14158 3.14156 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00004 -3.14158 -3.14156 0.00000 3.14158 -0.00001 0.00000 -3.14159 0.00000 -3.14156 3.14156 0.00000 0.00000 3.14158 -3.14156 0.00002 0.00000 -3.14159 3.14156 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00013 -0.00010 0.00015 0.00014 0.00015 0.00014 -0.00020 -0.00003 -0.00002 -0.00020 -0.00002 -0.00003 0.00003 -0.00007 0.00003 -0.00007 -0.00009 -0.00013 -0.00013 0.00012 -0.00003 0.00012 -0.00003 0.00009 0.00007 0.00009 0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00005 0.00008 -0.00006 -0.00007 0.00001 0.00005 0.00000 0.00008 -0.00007 -0.00006 0.00005 0.00001 0.00000 -0.00006 0.00012 -0.00006 -0.00006 0.00012 -0.00006 0.00004 0.00011 -0.00015 0.00004 0.00011 -0.00015 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00007 0.00005 -0.00003 -0.00005 0.00009 -0.00003 -0.00005 0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00006 0.00002 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00005 -0.00002 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00004 -0.00004 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 0.00000 -0.00017 0.00002 0.00003 0.00009 0.00003 0.00009 0.00014 0.00002 0.00003 0.00014 0.00003 0.00002 -0.00004 0.00008 -0.00004 0.00008 -0.00007 0.00006 0.00006 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00005 0.00014 0.00002 0.00014 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00003 -0.00003 0.00005 0.00005 -0.00008 0.00005 -0.00003 -0.00003 0.00005 0.00005 -0.00008 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00010 -0.00013 0.00003 0.00010 -0.00013 0.00005 0.00005 -0.00010 -0.00005 -0.00002 0.00006 -0.00005 -0.00002 0.00006 -0.00008 -0.00007 0.00015 -0.00008 -0.00007 0.00015 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00010 -0.00006 0.00002 0.00009 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00006 -0.00010 -0.00002 0.00006 -0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00004 0.00005 -0.00006 0.00010 -0.00002 -0.00007 0.00004 -0.00010 0.00002 -0.00005 0.00006 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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-0.00030 0.00010 0.00020 0.00034 -0.00046 -0.00051 0.00011 0.00076 -0.00015 0.00034 -0.00051 -0.00046 0.00076 0.00011 -0.00015 -0.00020 0.00043 -0.00024 -0.00020 0.00043 -0.00024 0.00009 0.00021 -0.00031 0.00009 0.00021 -0.00031 0.00002 0.00002 -0.00007 0.00009 0.00017 -0.00026 0.00009 0.00017 -0.00026 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00050 0.00043 0.00007 -0.00050 0.00043 -0.00014 -0.00044 0.00058 -0.00014 -0.00044 0.00058 0.00000 -0.00066 0.00066 0.00000 0.00232 0.00243 0.00145 0.00162 0.00173 0.00075 -0.00021 -0.00017 0.00055 0.00059 -0.00232 -0.00145 -0.00243 -0.00162 -0.00075 -0.00173 0.00021 0.00017 -0.00055 -0.00059 0.00659 -0.00371 0.00688 -0.00342 0.00656 -0.00374 -0.00659 0.00371 -0.00656 0.00374 -0.00688 0.00342 0.00021 0.00006 0.00016 0.00001 -0.00007 -0.00004 -0.00003 0.00000 -0.00021 -0.00006 -0.00016 -0.00001 0.00007 0.00004 0.00003 0.00000 0.00000 -0.00016 0.00016 0.00000 0.00001 0.00004 -0.00014 -0.00012 -0.00001 -0.00004 0.00015 0.00012 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 2.36495 2.62591 2.86271 2.72787 2.86271 2.72787 2.91585 2.09440 2.09443 2.91585 2.09443 2.09440 2.73063 2.70095 2.73063 2.70095 2.77566 2.69940 2.69940 2.64539 2.07015 2.64539 2.07015 2.64943 2.06715 2.64943 2.06715 2.68977 2.06979 2.68977 2.06979 2.07005 2.07005 1.95086 2.12033 2.21199 1.95086 2.12033 2.21199 1.80965 1.98745 1.98741 1.91372 1.91423 1.85112 1.80965 1.98741 1.98745 1.91423 1.91372 1.85112 2.07498 2.11794 2.09027 2.07498 2.11794 2.09027 2.08788 2.05657 2.13874 2.08787 2.05657 2.13874 2.18971 2.18971 1.90374 2.11150 2.07824 2.09345 2.11150 2.07824 2.09345 2.12152 2.09426 2.06740 2.12152 2.09426 2.06740 2.08688 2.10138 2.09492 2.08688 2.10138 2.09492 2.09963 2.09176 2.09180 2.09963 2.09176 2.09180 0.00000 3.14107 -3.14107 0.00000 0.00188 2.08042 -2.07727 -3.14027 -1.06173 1.06377 -0.00017 3.14146 -3.14116 0.00047 -0.00188 2.07727 -2.08042 3.14027 -1.06377 1.06173 0.00017 -3.14146 3.14115 -0.00047 -3.13632 -0.00300 1.01838 -2.13148 -1.00764 2.12568 3.13632 0.00300 1.00764 -2.12568 -1.01838 2.13148 0.00017 -3.14154 -3.14146 0.00001 3.14153 -0.00004 -0.00002 -3.14159 -0.00017 3.14155 3.14146 -0.00001 -3.14153 0.00004 0.00002 3.14159 0.00000 3.14147 -3.14147 0.00000 0.00001 -3.14156 3.14148 -0.00009 -0.00001 3.14156 -3.14148 0.00009 0.00001 -3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 -0.00002 -3.14159 3.14155 -0.00002 0.00002 3.14159 -3.14155 0.00002 0.00001 3.14158 -3.14158 -0.00001 -0.00001 -3.14158 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000056 0.006490 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897672e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 10 3 4 6 5 7 10 19 20 10 21 22 8 11 9 12 9 13 14 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.2514 1.3897 1.5147 1.4434 1.5147 1.4434 1.5435 1.1084 1.1084 1.5435 1.1084 1.1084 1.4449 1.4294 1.4449 1.4294 1.4689 1.4287 1.4287 1.3998 1.0955 1.3998 1.0955 1.4019 1.0938 1.4019 1.0938 1.4235 1.0953 1.4235 1.0953 1.0955 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 5 2 2 2 10 10 19 3 3 3 10 10 21 2 2 8 3 3 9 6 6 9 7 7 8 1 1 4 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 4 6 6 5 7 7 10 19 20 19 20 20 10 21 22 21 22 22 8 11 11 9 12 12 9 13 13 8 14 14 4 5 5 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 111.7935 121.4802 126.7263 111.7935 121.4802 126.7262 103.6663 113.8992 113.8994 109.6415 109.6339 106.0698 103.6663 113.8994 113.8991 109.6339 109.6415 106.0698 118.8988 121.3242 119.777 118.8988 121.3242 119.777 119.6211 117.8205 122.5585 119.621 117.8205 122.5585 125.4598 125.4598 109.0804 120.975 119.0644 119.9606 120.975 119.0645 119.9605 121.554 119.992 118.454 121.554 119.992 118.454 119.5653 120.4289 120.0057 119.5654 120.4289 120.0057 120.3082 119.8741 119.8178 120.3082 119.8741 119.8178 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 2 7 7 7 2 2 5 5 2 2 19 19 20 20 3 3 21 21 22 22 2 2 11 11 2 2 8 8 3 3 12 12 3 3 9 9 6 6 13 13 6 6 9 9 7 7 8 8 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 11 11 27 27 12 12 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 7 5 7 10 19 20 10 19 20 8 11 8 11 10 21 22 10 21 22 9 12 9 12 1 5 1 5 1 5 1 4 1 4 1 4 9 13 9 13 15 23 15 23 8 14 8 14 16 24 16 24 7 14 7 14 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 0.0 180.0075 -180.0076 0.0 -0.0254 119.0601 -119.1018 -180.0174 -60.9319 60.9063 0.0024 180.0019 -180.0063 -0.0069 0.0254 119.1018 -119.0601 180.0174 -60.9062 60.9319 -0.0024 -180.0018 180.0063 0.0069 -180.0754 0.0407 57.9548 -121.9291 -58.1094 122.0068 180.0754 -0.0407 58.1093 -122.0068 -57.9549 121.929 -0.0023 -180.0006 -180.0018 -0.0001 180.0007 0.0004 0.0002 -180.0001 0.0024 180.0007 180.0019 0.0002 -180.0008 -0.0004 -0.0003 180.0001 -0.0001 180.0017 -180.0019 -0.0001 -0.0002 -180.0005 180.0016 0.0013 0.0001 180.0004 -180.0017 -0.0014 -0.0002 -180.0001 180.0002 0.0002 0.0001 180.0001 -180.0002 -0.0002 0.0002 -180.0001 180.0006 0.0003 -0.0002 180.0001 -180.0005 -0.0002 -0.0001 180.0002 -180.0001 0.0002 0.0001 -180.0002 180.0001 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,4,5,10,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6;s7s8;s1s4s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555872 0.000000 3.555871 1.373876 0.000000 2.433453 1.502161 2.380772 0.000000 2.433452 2.380773 1.502161 2.483187 0.000000 4.928618 1.438491 2.456505 2.627485 3.751059 0.000000 4.928618 2.456506 1.438491 3.751059 2.627485 2.886115 0.000000 5.983786 2.450600 2.830333 3.880135 4.322032 1.418797 2.495121 0.000000 5.983785 2.830333 2.450600 4.322032 3.880134 2.495121 1.418797 1.459624 0.000000 1.201789 2.388034 2.388034 1.528266 1.528264 3.795841 3.795840 4.793210 4.793210 0.000000 5.520381 2.500244 3.757460 3.087138 4.873397 1.420132 4.306234 2.457205 3.794228 4.535902 0.000000 5.520380 3.757461 2.500245 4.873397 3.087138 4.306235 1.420132 3.794228 2.457205 4.535901 5.726342 0.000000 7.301299 3.745689 4.251683 5.063630 5.740587 2.438784 3.801111 1.421660 2.514021 6.129007 2.800908 4.971065 0.000000 7.301299 4.251683 3.745689 5.740588 5.063630 3.801112 2.438784 2.514022 1.421661 6.129006 4.971065 2.800908 2.945406 0.000000 6.900666 3.756926 4.887514 4.467282 6.133611 2.431023 5.142057 2.827141 4.286725 5.903407 1.380481 6.530011 2.424021 5.179627 0.000000 6.900666 4.887515 3.756927 6.133612 4.467283 5.142057 2.431024 4.286725 2.827141 5.903407 6.530012 1.380481 5.179626 2.424020 7.113672 0.000000 7.689410 4.245829 5.086021 5.298607 6.499730 2.807689 4.934960 2.439840 3.779248 6.588542 2.420555 6.207949 1.380780 4.326157 1.414307 6.526648 0.000000 7.689410 5.086022 4.245830 6.499731 5.298608 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AuxInfo=1/0/N:17,18,15,16,13,14,11,12,4,5,10,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6;s7s8;s1s4s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620482 0.000000 3.620482 1.389681 0.000000 2.487802 1.514655 2.405893 0.000000 2.487802 2.405894 1.514655 2.514351 0.000000 4.998654 1.443412 2.471762 2.644309 3.778481 0.000000 4.998653 2.471763 1.443412 3.778481 2.644307 2.897191 0.000000 6.084719 2.487369 2.868493 3.928389 4.373267 1.444912 2.518601 0.000000 6.084720 2.868494 2.487369 4.373269 3.928388 2.518602 1.444912 1.468864 0.000000 1.251377 2.404393 2.404392 1.543451 1.543451 3.818237 3.818236 4.844847 4.844847 0.000000 5.579771 2.504388 3.777696 3.092301 4.902549 1.429421 4.326609 2.486457 3.825871 4.553677 0.000000 5.579769 3.777697 2.504388 4.902548 3.092299 4.326609 1.429421 3.825870 2.486456 4.553675 5.756022 0.000000 7.398695 3.778680 4.296111 5.103523 5.797022 2.460822 3.842683 1.428657 2.541119 6.178654 2.821650 5.026680 0.000000 7.398695 4.296113 3.778681 5.797024 5.103521 3.842684 2.460822 2.541120 1.428657 6.178654 5.026682 2.821650 3.006558 0.000000 6.979536 3.785716 4.933764 4.492033 6.187904 2.462138 5.189572 2.867919 4.336558 5.942836 1.399766 6.589545 2.450688 5.259584 0.000000 6.979533 4.933764 3.785716 6.187904 4.492031 5.189573 2.462138 4.336557 2.867919 5.942834 6.589545 1.399766 5.259583 2.450688 7.203370 0.000000 7.782301 4.281202 5.138350 5.333914 6.561924 2.837843 4.988572 2.470341 3.825780 6.637831 2.439678 6.276477 1.401906 4.408317 1.423501 6.624009 0.000000 7.782300 5.138352 4.281202 6.561925 5.333912 4.988573 2.837843 3.825781 2.470341 6.637830 6.276478 2.439678 4.408317 1.401906 6.624010 1.423501 5.809939 0.000000 2.824815 2.209745 3.179737 1.108385 3.269113 3.035981 4.485080 4.374485 4.966060 2.181933 3.162604 5.626303 5.417976 6.376885 4.502923 6.882894 5.477135 7.201046 0.000000 2.825555 2.209745 3.179998 1.108383 3.269572 3.035831 4.485364 4.374456 4.966211 2.181833 3.162213 5.626693 5.417864 6.377070 4.502545 6.883270 5.476882 7.201334 1.771202 0.000000 2.825555 3.179999 2.209746 3.269572 1.108383 4.485365 3.035829 4.966210 4.374455 2.181833 5.626695 3.162209 6.377069 5.417861 6.883272 4.502540 7.201334 5.476878 4.158495 3.763034 0.000000 2.824816 3.179736 2.209744 3.269113 1.108385 4.485078 3.035978 4.966057 4.374482 2.181933 5.626302 3.162600 6.376881 5.417974 6.882892 4.502920 7.201043 5.477132 3.761838 4.158495 1.771202 0.000000 5.119928 2.725973 4.111190 2.725465 4.956205 2.182864 4.950741 3.474155 4.698975 4.268017 1.095527 6.358351 3.917169 5.986194 2.165913 7.333730 3.435513 7.169287 2.599651 2.599080 5.692193 5.691736 0.000000 5.119925 4.111191 2.725974 4.956204 2.725463 4.950742 2.182865 4.698974 3.474155 4.268015 6.358352 1.095527 5.986193 3.917169 7.333731 2.165912 7.169286 3.435513 5.691737 5.692191 2.599076 2.599648 6.815202 0.000000 8.275579 4.671789 4.960075 6.073760 6.474141 3.460227 4.214509 2.190860 2.781155 7.034978 3.915134 5.179717 1.093834 2.684012 3.431632 5.115590 2.150128 4.028893 6.425154 6.425097 6.985758 6.985638 5.010653 6.222878 0.000000 8.275580 4.960078 4.671789 6.474144 6.073759 4.214511 3.460227 2.781158 2.190861 7.034979 5.179719 3.915134 2.684014 1.093834 5.115592 3.431632 4.028894 2.150128 6.985644 6.985760 6.425094 6.425152 6.222880 5.010654 1.998117 0.000000 7.592279 4.672659 5.906625 5.139156 7.073217 3.456322 6.257955 3.963217 5.431888 6.654297 2.170747 7.667038 3.440373 6.330828 1.095332 8.298631 2.187598 7.704765 5.013604 5.013145 7.776957 7.776530 2.501633 8.383275 4.328619 6.124296 0.000000 7.592275 5.906625 4.672659 7.073216 5.139152 6.257955 3.456322 5.431888 3.963217 6.654294 7.667038 2.170747 6.330828 3.440373 8.298631 1.095332 7.704765 2.187598 7.776531 7.776955 5.013139 5.013600 8.383275 2.501632 6.124294 4.328619 9.393871 0.000000 8.866056 5.376679 6.208482 6.406475 7.647116 3.933326 5.963329 3.458521 4.706064 7.729841 3.430706 7.189174 2.166872 5.054104 2.185694 7.397852 1.095483 6.441153 6.506160 6.505893 8.271696 8.271404 4.339161 8.129425 2.468750 4.466591 2.515983 8.454047 0.000000 8.866055 6.208484 5.376679 7.647117 6.406473 5.963330 3.933326 4.706065 3.458522 7.729840 7.189175 3.430706 5.054105 2.166872 7.397853 2.185694 6.441153 1.095483 8.271407 8.271696 6.505888 6.506157 8.129426 4.339160 4.466591 2.468749 8.454047 2.515984 6.934387 0.000000 0.5098341 0.4349219 0.2353953 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= 197 197 197 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 8072 LenP2D= 27240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.24D-05 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -729.020469759070 -729.069696955299 -0.049227196229 -729.207193636502 -0.137496681203 -728.765794570799 0.441399065703 -729.243392072628 -0.477597501829 -729.282491044811 -0.039098972183 -729.282666971730 -0.000175926920 -729.282720942187 -0.000053970457 -729.282723808938 -0.000002866751 -729.282724093170 -0.000000284233 -729.282653766843 0.000070326328 -729.282654370556 -0.000000603714 -729.282654249789 0.000000120767 -729.282654397458 -0.000000147669 -729.282654399629 -0.000000002172 -729.282654399961 -0.000000000331 -729.282654400007 -0.000000000046 -729.282654400020 -0.000000000013 -729.282654400019 0.000000000000 -729.282654400 19 7.264031404705e+02 -4.057694282049e+03 1.420977949274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15261790e+00 5.22076068e-05 8.71412947e-06 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 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 -0.078643800 -0.000003560 -0.000005066 0.001604036 -0.009480797 0.000001910 0.001603466 0.009481202 0.000000460 0.004725748 -0.011600456 -0.000011113 0.004725016 0.011601351 -0.000016035 -0.011066264 0.000070366 -0.000000568 -0.011066872 -0.000071249 0.000000029 0.010800514 0.006236031 -0.000000165 0.010801844 -0.006234969 -0.000000557 0.063331250 0.000002520 0.000031581 -0.010706630 0.002747379 0.000000220 -0.010705859 -0.002748365 -0.000000087 0.003251513 0.012784045 -0.000001303 0.003253075 -0.012784194 -0.000000598 0.006328836 -0.011244130 0.000000924 0.006327002 0.011244693 0.000000257 0.005967440 -0.011298556 -0.000000160 0.005966821 0.011298977 -0.000000330 -0.002488271 0.000163636 -0.000561324 -0.002492255 0.000168856 0.000559822 -0.002492464 -0.000168254 0.000561453 -0.002487783 -0.000164857 -0.000559486 -0.003709209 -0.002323927 -0.000000146 -0.003709459 0.002323666 0.000000333 0.001921341 -0.002504544 0.000000428 0.001920764 0.002505042 0.000000209 -0.000503118 -0.004471391 0.000000056 -0.000503610 0.004471217 -0.000000414 0.004023617 -0.001670389 -0.000000136 0.004023311 0.001670659 -0.000000194 0.078643800 0.011862741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -729.290622612055 -729.290635703781 -0.000013091726 -729.290628369343 0.000007334438 -729.290643570377 -0.000015201034 -729.290643837844 -0.000000267467 -729.290643880132 -0.000000042287 -729.290643885787 -0.000000005656 -729.290643885984 -0.000000000196 -729.290643885990 -0.000000000006 -729.290643886000 -0.000000000009 -729.290643886034 -0.000000000035 -729.290643886 11 7.255729689872e+02 -4.032619546955e+03 1.408930349829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766109 -10.001240 -9.926432 -9.926260 -9.924645 -9.924634 -9.921705 -9.921328 -9.918083 -9.918080 -9.913921 -9.913909 -9.913553 -9.913544 -9.912789 -9.912778 -9.912728 -9.912722 -0.962868 -0.817413 -0.777989 -0.777077 -0.718203 -0.702464 -0.698270 -0.665313 -0.653423 -0.632508 -0.579080 -0.559061 -0.550677 -0.530698 -0.503593 -0.479522 -0.475048 -0.442110 -0.434251 -0.433057 -0.431377 -0.400679 -0.399883 -0.385460 -0.384657 -0.380939 -0.370176 -0.362715 -0.361762 -0.356191 -0.351322 -0.330151 -0.325247 -0.323228 -0.320002 -0.297034 -0.293762 -0.275475 -0.260977 -0.242742 -0.211050 -0.208185 -0.197298 -0.077894 -0.076831 -0.068271 -0.035426 -0.010842 0.025305 0.080475 0.081713 0.084880 0.091276 0.091355 0.112897 0.119336 0.125450 0.129438 0.132775 0.132798 0.146610 0.168938 0.175035 0.175506 0.192939 0.195219 0.199497 0.199926 0.201895 0.204354 0.210750 0.225338 0.242920 0.251731 0.261081 0.263621 0.264388 0.273626 0.277432 0.281252 0.289973 0.292417 0.304036 0.304934 0.317952 0.328766 0.330809 0.333815 0.340270 0.344085 0.349336 0.364598 0.366485 0.367516 0.369197 0.373698 0.381718 0.386128 0.391869 0.403288 0.409329 0.410640 0.417431 0.431558 0.431619 0.434041 0.443594 0.470642 0.470822 0.483956 0.492154 0.501949 0.505787 0.515470 0.520814 0.547268 0.549787 0.552008 0.565780 0.582102 0.595699 0.606051 0.611053 0.620484 0.633982 0.642198 0.661338 0.673431 0.675154 0.709601 0.733758 0.761487 0.773603 0.814141 0.825022 0.835896 0.848917 0.890586 0.922633 0.926362 0.945491 0.949016 0.969785 0.978425 0.991527 0.994789 1.006439 1.018505 1.023483 1.072553 1.118132 1.123042 1.123375 1.156584 1.173742 1.191195 1.192800 1.231394 1.252052 1.271116 1.289766 1.320525 1.400209 1.404502 1.411850 1.442733 1.505209 1.675764 22.253523 22.454915 22.463222 22.493261 22.561834 22.588567 22.608844 22.611686 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13254 0.85913 0.98073 0.85167 1.06842 1.34762 0.95148 0.20544 0.43651 0.34097 1.17434 0.81371 0.74775 0.44882 0.89758 0.92440 0.77800 -0.04997 0.04244 0.21429 1.17434 0.81371 0.74775 0.44882 0.89758 0.92440 0.77800 -0.04998 0.04244 0.21429 1.17420 0.81413 0.72151 0.67231 0.87042 0.90447 0.93249 0.09916 0.18698 0.25129 1.17420 0.81413 0.72151 0.67231 0.87043 0.90447 0.93249 0.09916 0.18698 0.25129 1.17432 0.81374 0.74998 0.48167 0.91394 0.92335 0.77825 -0.20625 -0.11236 0.20842 1.17432 0.81374 0.74998 0.48167 0.91394 0.92335 0.77825 -0.20626 -0.11234 0.20842 1.17433 0.81375 0.75016 0.47606 0.91907 0.91057 0.77515 -0.15263 -0.10117 0.21851 1.17433 0.81375 0.75016 0.47606 0.91907 0.91057 0.77515 -0.15264 -0.10116 0.21851 1.17475 0.81380 0.79661 0.38315 0.86975 0.91250 0.63197 0.04954 0.07563 0.16976 1.17436 0.81398 0.75041 0.56750 0.94280 0.91606 0.75974 0.15674 0.06361 0.25697 1.17436 0.81398 0.75041 0.56750 0.94280 0.91605 0.75974 0.15675 0.06359 0.25697 1.17436 0.81399 0.75054 0.55414 0.93286 0.92790 0.75851 0.14691 0.08062 0.24784 1.17436 0.81399 0.75054 0.55414 0.93287 0.92790 0.75851 0.14693 0.08060 0.24784 1.17440 0.81410 0.75346 0.54543 0.91423 0.94173 0.75080 -0.02786 0.15341 0.24399 1.17440 0.81410 0.75346 0.54543 0.91423 0.94173 0.75080 -0.02786 0.15341 0.24399 1.17441 0.81410 0.75352 0.53716 0.92992 0.92282 0.75335 0.10380 0.02976 0.24552 1.17441 0.81410 0.75352 0.53716 0.92992 0.92282 0.75335 0.10379 0.02977 0.24552 0.50295 0.23390 0.50296 0.23400 0.50296 0.23400 0.50295 0.23390 0.51798 0.23073 0.51798 0.23073 0.51936 0.24972 0.51936 0.24972 0.51586 0.25169 0.51586 0.25169 0.51597 0.25382 0.51597 0.25382 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 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 -0.174514 0.008655 0.008653 -0.626960 -0.626960 0.274938 0.274937 0.216191 0.216191 0.122550 -0.402161 -0.402161 -0.387680 -0.387680 -0.263692 -0.263692 -0.264359 -0.264359 0.263148 0.263041 0.263041 0.263148 0.251288 0.251288 0.230917 0.230917 0.232442 0.232442 0.230215 0.230215 0.00000 1.24009398e+00 5.62762996e-05 2.41777842e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1520 0.0001 0.0006 3.1520 -114.1792 -87.3722 -108.3201 -0.0012 -0.0058 -0.0006 -10.8887 15.9183 -5.0296 -0.0012 -0.0058 -0.0006 174.0097 0.0020 0.0117 3.9548 0.0080 0.0219 -17.8932 -0.0002 0.0002 -0.0005 -3670.5348 -2460.1657 -131.1130 -0.0487 -0.0692 -0.0061 0.0218 0.0725 0.0395 -865.6522 -538.8145 -543.9447 0.0087 0.0071 0.0004 0 -729.2906439 2.32E-9 1.11E-4 -8.0955154,11.8348907,-3.7393753,-0.0008985,-0.0043459,-0.0004107 C01 [X(C17H12O1)] 1.240094 0.0000563 0.0002418 @ 0.000128607 0.000000013 0.000086966 0.000090533 0.000166524 -0.000008024 0.000090550 -0.000166504 -0.000007982 -0.000416196 0.000284802 0.000090018 -0.000416165 -0.000284820 0.000089905 -0.000007402 -0.000179662 0.000004641 -0.000007416 0.000179667 0.000004659 0.000098015 -0.000066727 -0.000001918 0.000098003 0.000066740 -0.000001973 0.000051550 -0.000000010 -0.000259263 -0.000088798 0.000112890 -0.000000274 -0.000088791 -0.000112903 -0.000000238 -0.000063629 0.000180498 0.000000483 -0.000063618 -0.000180517 0.000000478 0.000176984 -0.000018097 -0.000000178 0.000176991 0.000018108 -0.000000225 -0.000047761 -0.000201432 -0.000000059 -0.000047775 0.000201424 -0.000000039 0.000060755 -0.000012073 0.000035471 0.000080860 -0.000038300 -0.000034253 0.000080873 0.000038282 -0.000034220 0.000060740 0.000012105 0.000035503 0.000037631 -0.000007252 0.000000022 0.000037631 0.000007260 0.000000000 0.000043310 0.000057858 0.000000208 0.000043306 -0.000057864 0.000000186 -0.000058507 0.000020541 -0.000000040 -0.000058500 -0.000020546 -0.000000021 0.000004103 0.000075087 0.000000087 0.000004115 -0.000075091 0.000000079 220.1812999999999 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,4,5,10,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6;s7s8;s1s4s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000273906 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,4,5,10,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6;s7s8;s1s4s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1144.inp" -scrdir="/scratch/" chk=000273906-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 000273906 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000416 0.000111 0.002540 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.575788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.8255713392 204 480 204 61 61 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 30 30 30 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 0 220.1812999999999 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,4,5,10,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6;s7s8;s1s4s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620482 0.000000 3.620482 1.389681 0.000000 2.487801 1.514655 2.405894 0.000000 2.487802 2.405894 1.514655 2.514351 0.000000 4.998653 1.443411 2.471761 2.644309 3.778481 0.000000 4.998652 2.471763 1.443412 3.778482 2.644307 2.897191 0.000000 6.084719 2.487368 2.868493 3.928389 4.373267 1.444912 2.518601 0.000000 6.084719 2.868494 2.487368 4.373269 3.928387 2.518602 1.444912 1.468865 0.000000 1.251377 2.404393 2.404393 1.543451 1.543451 3.818237 3.818236 4.844847 4.844847 0.000000 5.579771 2.504388 3.777696 3.092301 4.902548 1.429421 4.326609 2.486456 3.825871 4.553677 0.000000 5.579768 3.777698 2.504388 4.902548 3.092298 4.326609 1.429421 3.825871 2.486456 4.553675 5.756023 0.000000 7.398695 3.778680 4.296111 5.103523 5.797022 2.460822 3.842683 1.428656 2.541119 6.178655 2.821650 5.026681 0.000000 7.398694 4.296113 3.778680 5.797025 5.103521 3.842685 2.460822 2.541120 1.428657 6.178655 5.026682 2.821651 3.006558 0.000000 6.979536 3.785715 4.933764 4.492034 6.187904 2.462139 5.189573 2.867919 4.336558 5.942836 1.399766 6.589546 2.450689 5.259585 0.000000 6.979533 4.933765 3.785716 6.187904 4.492031 5.189573 2.462139 4.336558 2.867919 5.942834 6.589546 1.399766 5.259584 2.450688 7.203371 0.000000 7.782300 4.281201 5.138350 5.333915 6.561924 2.837843 4.988572 2.470340 3.825781 6.637831 2.439678 6.276478 1.401906 4.408317 1.423501 6.624009 0.000000 7.782299 5.138352 4.281202 6.561926 5.333912 4.988574 2.837843 3.825781 2.470341 6.637830 6.276478 2.439678 4.408318 1.401907 6.624010 1.423500 5.809940 0.000000 2.824814 2.209745 3.179737 1.108385 3.269113 3.035980 4.485080 4.374485 4.966060 2.181933 3.162604 5.626303 5.417977 6.376886 4.502924 6.882894 5.477135 7.201046 0.000000 2.825555 2.209745 3.179998 1.108382 3.269572 3.035830 4.485364 4.374456 4.966211 2.181833 3.162212 5.626693 5.417863 6.377070 4.502544 6.883271 5.476881 7.201334 1.771201 0.000000 2.825555 3.180000 2.209747 3.269573 1.108383 4.485365 3.035829 4.966211 4.374455 2.181833 5.626695 3.162208 6.377070 5.417862 6.883273 4.502541 7.201335 5.476878 4.158496 3.763035 0.000000 2.824816 3.179737 2.209744 3.269113 1.108386 4.485078 3.035978 4.966057 4.374482 2.181933 5.626302 3.162600 6.376881 5.417974 6.882892 4.502920 7.201043 5.477132 3.761838 4.158495 1.771202 0.000000 5.119927 2.725972 4.111190 2.725465 4.956205 2.182864 4.950741 3.474155 4.698975 4.268017 1.095527 6.358352 3.917169 5.986194 2.165913 7.333731 3.435513 7.169287 2.599651 2.599079 5.692193 5.691736 0.000000 5.119924 4.111191 2.725973 4.956204 2.725462 4.950741 2.182864 4.698974 3.474154 4.268014 6.358352 1.095526 5.986193 3.917169 7.333730 2.165912 7.169285 3.435513 5.691736 5.692191 2.599076 2.599647 6.815202 0.000000 8.275578 4.671788 4.960074 6.073760 6.474140 3.460227 4.214509 2.190859 2.781155 7.034977 3.915133 5.179717 1.093834 2.684012 3.431632 5.115590 2.150128 4.028894 6.425154 6.425096 6.985758 6.985638 5.010653 6.222877 0.000000 8.275580 4.960078 4.671789 6.474145 6.073759 4.214512 3.460228 2.781158 2.190861 7.034979 5.179720 3.915135 2.684014 1.093834 5.115593 3.431632 4.028895 2.150128 6.985645 6.985760 6.425095 6.425152 6.222880 5.010654 1.998117 0.000000 7.592279 4.672658 5.906624 5.139156 7.073217 3.456322 6.257955 3.963216 5.431888 6.654297 2.170747 7.667038 3.440372 6.330828 1.095332 8.298631 2.187597 7.704765 5.013605 5.013144 7.776957 7.776530 2.501633 8.383274 4.328618 6.124296 0.000000 7.592275 5.906625 4.672658 7.073216 5.139152 6.257955 3.456322 5.431888 3.963216 6.654294 7.667038 2.170747 6.330827 3.440372 8.298631 1.095332 7.704765 2.187597 7.776531 7.776955 5.013139 5.013600 8.383274 2.501632 6.124294 4.328618 9.393870 0.000000 8.866055 5.376678 6.208482 6.406475 7.647116 3.933326 5.963328 3.458521 4.706064 7.729841 3.430705 7.189174 2.166872 5.054104 2.185694 7.397852 1.095482 6.441153 6.506160 6.505892 8.271696 8.271403 4.339161 8.129425 2.468750 4.466592 2.515983 8.454046 0.000000 8.866054 6.208484 5.376679 7.647117 6.406473 5.963330 3.933326 4.706065 3.458521 7.729839 7.189175 3.430706 5.054105 2.166872 7.397853 2.185694 6.441153 1.095482 8.271407 8.271695 6.505888 6.506157 8.129426 4.339160 4.466591 2.468749 8.454047 2.515983 6.934387 0.000000 C17H12O 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 0 220.1812999999999 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,4,5,10,8,9,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:30O1C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s2;s3;s6;s7s8;s1s4s5;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5098341 0.4349219 0.2353953 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= 8778 NPrTT= 45564 LenC2= 8072 LenP2D= 27240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.24D-05 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -729.039057077719 -729.055695367740 -0.016638290022 -729.207407863277 -0.151712495537 -729.201429356714 0.005978506563 -729.279824816194 -0.078395459480 -729.289692910953 -0.009868094759 -729.290583181744 -0.000890270791 -729.290673381286 -0.000090199542 -729.290675449789 -0.000002068502 -729.290675867869 -0.000000418081 -729.290643279526 0.000032588343 -729.290643858456 -0.000000578931 -729.290643758830 0.000000099626 -729.290643882218 -0.000000123388 -729.290643885909 -0.000000003691 -729.290643886458 -0.000000000549 -729.290643886541 -0.000000000083 -729.290643886556 -0.000000000015 -729.290643887 18 7.255729707037e+02 -4.032619526382e+03 1.408930340452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940916. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.38D-15 1.08D-09 XBig12= 8.64D+02 2.09D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.38D-15 1.08D-09 XBig12= 1.41D+02 2.80D+00. 90 vectors produced by pass 2 Test12= 9.38D-15 1.08D-09 XBig12= 1.03D+00 1.33D-01. 90 vectors produced by pass 3 Test12= 9.38D-15 1.08D-09 XBig12= 4.63D-04 2.44D-03. 75 vectors produced by pass 4 Test12= 9.38D-15 1.08D-09 XBig12= 1.10D-07 4.94D-05. 17 vectors produced by pass 5 Test12= 9.38D-15 1.08D-09 XBig12= 2.80D-11 5.80D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.08D-09 XBig12= 1.72D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.539 0.000 269.856 -0.002 0.005 76.862 453.703 0.000 589.943 0.007 0.012 122.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2127.900S 2018-03-12T20:42:19.000+01:00 -18.76611 -10.00124 -9.92643 -9.92626 -9.92465 -9.92463 -9.92171 -9.92133 -9.91808 -9.91808 -9.91392 -9.91391 -9.91355 -9.91354 -9.91279 -9.91278 -9.91273 -9.91272 -0.96287 -0.81741 -0.77799 -0.77708 -0.71820 -0.70246 -0.69827 -0.66531 -0.65342 -0.63251 -0.57908 -0.55906 -0.55068 -0.53070 -0.50359 -0.47952 -0.47505 -0.44211 -0.43425 -0.43306 -0.43138 -0.40068 -0.39988 -0.38546 -0.38466 -0.38094 -0.37018 -0.36272 -0.36176 -0.35619 -0.35132 -0.33015 -0.32525 -0.32323 -0.32000 -0.29703 -0.29376 -0.27548 -0.26098 -0.24274 -0.21105 -0.20818 -0.19730 -0.07789 -0.07683 -0.06827 -0.03543 -0.01084 0.02530 0.08047 0.08171 0.08488 0.09128 0.09136 0.11290 0.11934 0.12545 0.12944 0.13278 0.13280 0.14661 0.16894 0.17504 0.17551 0.19294 0.19522 0.19950 0.19993 0.20190 0.20435 0.21075 0.22534 0.24292 0.25173 0.26108 0.26362 0.26439 0.27363 0.27743 0.28125 0.28997 0.29242 0.30404 0.30493 0.31795 0.32877 0.33081 0.33381 0.34027 0.34408 0.34934 0.36460 0.36648 0.36752 0.36920 0.37370 0.38172 0.38613 0.39187 0.40329 0.40933 0.41064 0.41743 0.43156 0.43162 0.43404 0.44359 0.47064 0.47082 0.48396 0.49215 0.50195 0.50579 0.51547 0.52081 0.54727 0.54979 0.55201 0.56578 0.58210 0.59570 0.60605 0.61105 0.62048 0.63398 0.64220 0.66134 0.67343 0.67515 0.70960 0.73376 0.76149 0.77360 0.81414 0.82502 0.83590 0.84892 0.89059 0.92263 0.92636 0.94549 0.94902 0.96979 0.97843 0.99153 0.99479 1.00644 1.01851 1.02348 1.07255 1.11813 1.12304 1.12338 1.15658 1.17374 1.19120 1.19280 1.23139 1.25205 1.27112 1.28977 1.32053 1.40021 1.40450 1.41185 1.44273 1.50521 1.67576 22.25352 22.45491 22.46322 22.49326 22.56183 22.58857 22.60884 22.61169 22.64242 22.65679 22.67712 22.68789 22.73341 22.75355 22.78004 22.78836 22.84995 41.53552 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 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 -0.174513 0.008654 0.008655 -0.626960 -0.626960 0.274938 0.274936 0.216191 0.216191 0.122550 -0.402162 -0.402161 -0.387680 -0.387680 -0.263693 -0.263693 -0.264358 -0.264359 0.263148 0.263041 0.263041 0.263148 0.251288 0.251289 0.230917 0.230917 0.232442 0.232442 0.230215 0.230215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.174513 0.008654 0.008655 -0.100771 -0.100771 0.274938 0.274936 0.216191 0.216191 0.122550 -0.150874 -0.150872 -0.156763 -0.156763 -0.031251 -0.031251 -0.034143 -0.034143 0.00000 -1.24009507e+00 1.47564290e-06 -2.42211529e-04 2.25538689e+02 6.41267401e-05 2.69856495e+02 -1.59792182e-03 5.09522986e-03 7.68615963e+01 -2.1496 -0.0005 -0.0005 0.0005 5.9634 6.8961 59.8211 87.8968 101.3632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.8209 87.8963 101.3630 145.6519 166.0340 179.4546 232.2138 270.3041 312.4294 377.9663 405.4458 407.3563 426.1173 436.0980 461.7956 462.3630 534.7541 559.0720 596.3620 613.3982 616.0119 617.4712 648.5037 696.6770 738.7200 766.2735 768.8448 773.5824 793.6467 814.2909 841.0459 875.5919 887.7871 946.4735 956.1707 957.2551 971.2430 989.3722 990.2307 993.0614 995.4143 1041.9754 1047.6479 1079.5056 1110.3502 1112.8358 1138.1478 1160.0833 1171.1530 1180.5733 1181.2948 1232.2444 1235.5812 1252.3985 1295.3869 1297.3267 1338.8955 1381.0211 1393.3263 1412.7767 1419.3785 1423.3120 1441.6334 1445.1860 1451.5084 1511.6767 1531.9839 1578.4867 1602.1239 1620.2429 1623.8582 1671.0427 2976.3586 2980.5983 3022.6183 3023.0889 3126.2164 3127.1440 3136.1220 3138.4408 3150.0762 3155.5434 3165.2386 3169.7580 6.0204 3.3480 4.2270 3.2020 2.5670 6.7576 4.8767 3.7150 3.4064 7.5045 6.6510 6.8996 2.8666 3.1319 5.3606 2.2409 3.4902 2.8124 3.8698 6.9415 7.5987 2.7141 6.7502 5.1805 2.5192 1.4331 1.5046 5.4742 3.4789 1.6757 1.5627 1.4024 7.3002 2.7959 1.5105 1.4796 1.9726 7.4893 1.3777 1.3313 4.3757 1.9706 2.2843 3.0058 2.2230 1.2418 4.1122 1.2446 1.5422 1.1469 1.1110 1.5517 1.6021 1.6347 2.5605 1.6009 2.6427 4.3080 7.6300 2.0387 1.1833 1.4411 2.5336 2.6637 2.9616 4.0182 3.7174 7.6326 6.9328 6.5779 6.5879 12.5342 1.0602 1.0613 1.0994 1.0975 1.0848 1.0851 1.0888 1.0897 1.0949 1.0943 1.1007 1.0975 0.0127 0.0152 0.0256 0.0400 0.0417 0.1282 0.1549 0.1599 0.1959 0.6317 0.6442 0.6746 0.3067 0.3509 0.6735 0.2823 0.5880 0.5179 0.8109 1.5388 1.6989 0.6097 1.6726 1.4815 0.8100 0.4958 0.5240 1.9301 1.2911 0.6546 0.6513 0.6335 3.3900 1.4757 0.8137 0.7988 1.0963 4.3193 0.7959 0.7735 2.5545 1.2606 1.4772 2.0637 1.6148 0.9061 3.1385 0.9868 1.2463 0.9418 0.9135 1.3882 1.4410 1.5107 2.5315 1.5875 2.7912 4.8410 8.7273 2.3974 1.4046 1.7201 3.1024 3.2778 3.6764 5.4101 5.1404 11.2048 10.4846 10.1741 10.2352 20.6215 5.5334 5.5553 5.9180 5.9096 6.2463 6.2517 6.3092 6.3238 6.4015 6.4201 6.4975 6.4972 4.4736 0.0000 0.0352 14.6529 0.0000 0.2158 0.2208 0.0000 2.0543 0.7132 1.1315 1.8746 0.0000 5.1998 4.3681 0.1814 2.6190 0.0000 3.0617 3.1348 4.9968 0.0000 1.3372 0.0682 42.9918 0.0000 145.3592 1.3933 1.9401 0.0000 0.0000 0.5989 1.7782 0.0000 0.0000 2.9818 0.0036 2.2552 0.0000 0.0386 1.0890 16.9742 2.4575 0.0468 1.9747 0.0000 52.8528 1.1286 3.3412 0.0075 0.0205 6.6976 0.7448 7.9799 5.8327 0.0057 17.1197 15.1451 5.4246 9.9529 0.4997 10.9759 3.4030 9.8461 1.3465 13.3065 0.8028 0.1030 1.0388 0.4590 2.2487 277.8887 9.9899 28.3828 8.6761 0.0003 0.0809 1.2457 1.4385 20.5309 24.1994 11.7473 44.1582 31.9731 8 6 6 6 6 6 6 6 6 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