Gaussian 09 GINC-KIMIK2019 CBGUSER 000288566 EM64L-G09RevD.01 14-Apr-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 248.14679999999987 0 1 AuxInfo=1/0/N:15,19,18,11,12,9,10,13,16,8,7,6,17,14,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:35OOO1OO1CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s7;s7;s8s9;s8s10;s6;s2s3s6;s8;s13;s4s5s16;s2;s4;s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16237.inp" -scrdir="/scratch/" chk=000288566.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 000288566 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 15 16 16 18 18 18 19 19 19 6 7 14 18 14 17 19 17 13 14 20 9 10 11 12 15 11 21 12 22 23 24 16 25 26 27 28 17 29 30 31 32 33 34 35 1.4439 1.3945 1.3797 1.4536 1.199 1.3799 1.453 1.2087 1.5029 1.5402 1.1199 1.3944 1.408 1.4 1.4103 1.494 1.4007 1.0888 1.3896 1.0884 1.0895 1.0899 1.3353 1.102 1.0975 1.0997 1.0995 1.4786 1.0943 1.0946 1.0952 1.0951 1.0948 1.095 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 17 1 1 1 13 13 14 1 1 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 6 6 16 2 2 3 8 8 8 26 26 27 13 13 17 4 4 5 2 2 2 30 30 31 4 4 4 33 33 34 1 2 4 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 18 19 13 14 20 14 20 20 9 10 10 12 15 15 11 21 21 12 22 22 9 23 23 10 24 24 16 25 25 3 6 6 26 27 28 27 28 28 17 29 29 5 16 16 30 31 32 31 32 32 33 34 35 34 35 35 118.2743 117.0736 116.4136 103.8377 108.4502 110.2649 110.9116 112.1321 110.9639 125.7305 111.9 122.3599 119.5218 120.8854 119.5926 118.1642 122.046 119.7844 118.3505 119.7592 121.8898 120.9103 120.0737 119.0158 120.692 119.6922 119.6158 122.6222 114.395 122.9809 123.0206 106.0659 130.9063 112.787 111.2041 111.3455 106.9695 106.9587 107.275 120.7973 124.0418 115.1603 121.9461 108.209 129.8436 108.7134 110.1771 102.7529 110.8282 112.0508 111.989 109.8468 102.5316 109.3302 112.0779 110.7111 112.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 18 18 14 14 14 19 19 17 17 17 1 1 14 14 20 20 1 1 13 13 20 20 1 1 10 10 1 1 9 9 12 12 15 15 11 11 15 15 11 11 11 12 12 12 7 7 21 21 7 7 22 22 6 6 25 25 13 13 29 29 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 16 6 6 6 7 7 14 14 18 18 18 17 17 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 13 14 20 9 10 3 6 30 31 32 5 16 33 34 35 16 25 16 25 16 25 2 3 2 3 2 3 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 26 27 28 26 27 28 8 23 8 23 8 24 8 24 17 29 17 29 4 5 4 5 159.7713 -82.2143 39.4697 11.4467 -169.6681 1.6764 -179.2061 72.6297 -49.0006 -168.4838 0.8586 -179.5227 -56.8283 -176.1414 64.8443 -174.4153 5.1079 69.2867 -111.1901 -55.3852 124.138 120.3252 -60.6538 -126.2598 52.7611 -0.9292 178.0918 179.132 -0.023 0.3565 -178.7984 -179.056 0.6691 -0.1274 179.5978 -0.0978 179.736 -179.9296 -0.0958 0.3354 -179.7398 -179.8306 0.0943 -1.85 118.3181 -122.1048 178.3183 -61.5137 58.0634 -0.2391 179.9254 178.9356 -0.8999 -0.2238 179.8513 -179.9429 0.1322 179.2652 -1.0425 -0.2172 179.4751 176.5052 -3.9162 -3.2131 176.3655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8956 LenP2D= 28476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00106 0.00264 0.00395 0.00924 0.00998 0.01040 0.01541 0.01717 0.01940 0.01963 0.01990 0.02023 0.02048 0.02083 0.02087 0.02098 0.02106 0.02124 0.02166 0.02828 0.02959 0.04152 0.05787 0.05886 0.06875 0.07175 0.07220 0.08124 0.10160 0.10212 0.10590 0.10630 0.15012 0.15760 0.15997 0.16000 0.16000 0.16000 0.16001 0.16004 0.16014 0.16026 0.16036 0.16051 0.16090 0.16169 0.16483 0.17823 0.19172 0.21938 0.22051 0.22227 0.22896 0.23041 0.23892 0.24820 0.25008 0.25040 0.25081 0.25368 0.25806 0.27322 0.28230 0.31668 0.31874 0.33206 0.33485 0.33716 0.33761 0.33970 0.34086 0.34226 0.34239 0.34248 0.34272 0.34285 0.34334 0.34438 0.34523 0.34828 0.34888 0.35040 0.35672 0.37804 0.38643 0.40537 0.41506 0.42370 0.45007 0.45305 0.46534 0.47658 0.49359 0.52589 0.54783 0.58927 0.91847 1.01755 RFO step: Lambda=-2.43546342D-08. 1 2 0.00099451 0.00000066 0.00000031 0.00000001 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 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 2.76452 2.67677 2.63762 2.80937 2.35164 2.65032 2.79957 2.37148 2.85214 2.93233 2.09074 2.67124 2.67324 2.67238 2.68833 2.87095 2.67601 2.06848 2.65763 2.06772 2.07245 2.07282 2.56688 2.07438 2.08565 2.09102 2.09087 2.80355 2.06974 2.08366 2.08364 2.07569 2.08462 2.07640 2.08468 2.05500 2.01746 2.01251 1.85182 1.93623 1.94607 1.89888 1.94142 1.88930 2.17972 2.00388 2.09954 2.05426 2.12111 2.10781 2.07764 2.12662 2.07891 2.08821 2.07307 2.12191 2.12671 2.08365 2.07283 2.12001 2.08468 2.07849 2.15705 2.02459 2.10127 2.17154 1.90389 2.20718 1.94556 1.94386 1.94495 1.87859 1.87891 1.86830 2.11098 2.13696 2.03524 2.14893 1.91510 2.21915 1.91914 1.91987 1.82905 1.90887 1.94318 1.94258 1.92358 1.83044 1.92457 1.94063 1.90265 1.94140 2.97796 -1.24565 0.86160 0.00197 -3.12983 -0.03774 3.06909 1.08325 -1.02005 -3.10982 -0.00488 3.13417 -1.06084 3.13217 1.04057 -2.40688 0.76025 1.79209 -1.32397 -0.28753 2.87960 2.46164 -0.71562 -1.79079 1.31514 0.32114 -2.85612 -3.13089 0.01583 0.00041 -3.13605 3.13297 -0.01188 0.00068 3.13901 0.00018 3.14053 -3.13855 0.00180 0.00095 -3.13984 3.13970 -0.00108 -0.01299 2.08551 -2.11264 3.13156 -1.05313 1.03190 -0.00085 -3.14121 3.13576 -0.00460 -0.00138 3.13940 -3.13962 0.00117 -3.11525 0.03007 -0.00026 -3.13813 -3.13253 0.00639 0.00555 -3.13872 0.00007 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 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 -0.00001 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 0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00086 0.00094 0.00101 -0.00131 -0.00105 -0.00001 0.00004 0.00063 0.00066 0.00061 0.00012 0.00005 -0.00027 -0.00026 -0.00027 0.00042 0.00043 0.00043 0.00045 0.00021 0.00022 -0.00012 -0.00006 -0.00011 -0.00006 -0.00002 0.00003 0.00022 0.00018 -0.00006 -0.00010 -0.00021 -0.00026 0.00004 -0.00001 0.00000 0.00003 -0.00008 -0.00005 -0.00002 0.00003 0.00006 0.00011 0.00074 0.00076 0.00076 0.00066 0.00068 0.00068 0.00004 0.00001 0.00008 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00007 -0.00001 0.00005 -0.00013 -0.00020 -0.00019 -0.00026 0.00006 0.00000 -0.00004 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00008 0.00002 -0.00003 0.00004 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0.00004 -0.00001 -0.00001 -0.00004 -0.00001 -0.00020 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00010 0.00006 0.00003 -0.00010 -0.00003 -0.00016 0.00014 -0.00005 0.00020 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00005 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00092 0.00101 0.00114 -0.00134 -0.00129 -0.00001 -0.00006 0.00116 0.00119 0.00113 -0.00003 -0.00004 -0.00040 -0.00039 -0.00039 0.00055 0.00066 0.00057 0.00068 0.00027 0.00038 -0.00010 -0.00015 -0.00016 -0.00021 -0.00001 -0.00006 0.00007 0.00007 0.00002 0.00001 -0.00010 -0.00013 -0.00005 -0.00008 -0.00008 -0.00005 -0.00015 -0.00012 0.00005 0.00007 0.00011 0.00013 0.00149 0.00153 0.00153 0.00143 0.00146 0.00147 0.00005 0.00002 0.00005 0.00003 0.00002 0.00000 0.00005 0.00003 0.00015 0.00005 0.00003 -0.00006 -0.00017 -0.00018 -0.00008 -0.00009 2.76480 2.67678 2.63750 2.80941 2.35169 2.65030 2.79956 2.37143 2.85212 2.93213 2.09073 2.67123 2.67325 2.67239 2.68832 2.87095 2.67601 2.06848 2.65765 2.06771 2.07245 2.07282 2.56689 2.07437 2.08565 2.09101 2.09088 2.80357 2.06974 2.08366 2.08363 2.07568 2.08462 2.07640 2.08467 2.05489 2.01752 2.01254 1.85172 1.93620 1.94591 1.89902 1.94137 1.88950 2.17976 2.00385 2.09953 2.05426 2.12110 2.10782 2.07765 2.12661 2.07891 2.08821 2.07306 2.12191 2.12670 2.08364 2.07285 2.12001 2.08469 2.07849 2.15698 2.02465 2.10127 2.17154 1.90393 2.20713 1.94557 1.94388 1.94494 1.87859 1.87887 1.86830 2.11101 2.13697 2.03520 2.14894 1.91507 2.21917 1.91908 1.91988 1.82903 1.90888 1.94318 1.94263 1.92358 1.83044 1.92456 1.94062 1.90265 1.94140 2.97889 -1.24463 0.86274 0.00063 -3.13112 -0.03775 3.06903 1.08441 -1.01886 -3.10870 -0.00490 3.13413 -1.06124 3.13178 1.04018 -2.40633 0.76092 1.79266 -1.32328 -0.28726 2.87998 2.46154 -0.71577 -1.79094 1.31494 0.32112 -2.85618 -3.13081 0.01590 0.00043 -3.13604 3.13287 -0.01201 0.00063 3.13893 0.00010 3.14047 -3.13869 0.00168 0.00100 -3.13977 3.13981 -0.00095 -0.01149 2.08704 -2.11111 3.13298 -1.05167 1.03337 -0.00080 -3.14118 3.13581 -0.00457 -0.00136 3.13940 -3.13957 0.00120 -3.11510 0.03013 -0.00023 -3.13819 -3.13270 0.00620 0.00547 -3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.004083 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.533573e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 15 16 16 18 18 18 19 19 19 6 7 14 18 14 17 19 17 13 14 20 9 10 11 12 15 11 21 12 22 23 24 16 25 26 27 28 17 29 30 31 32 33 34 35 1.4629 1.4165 1.3958 1.4867 1.2444 1.4025 1.4815 1.2549 1.5093 1.5517 1.1064 1.4136 1.4146 1.4142 1.4226 1.5192 1.4161 1.0946 1.4064 1.0942 1.0967 1.0969 1.3583 1.0977 1.1037 1.1065 1.1064 1.4836 1.0953 1.1026 1.1026 1.0984 1.1031 1.0988 1.1032 -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 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 6 14 17 1 1 1 13 13 14 1 1 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 6 6 16 2 2 3 8 8 8 26 26 27 13 13 17 4 4 5 2 2 2 30 30 31 4 4 4 33 33 34 1 2 4 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 18 19 13 14 20 14 20 20 9 10 10 12 15 15 11 21 21 12 22 22 9 23 23 10 24 24 16 25 25 3 6 6 26 27 28 27 28 28 17 29 29 5 16 16 30 31 32 31 32 32 33 34 35 34 35 35 117.7427 115.5921 115.3081 106.1014 110.9379 111.5017 108.7978 111.2352 108.2488 124.8888 114.814 120.2949 117.7003 121.5309 120.7686 119.0402 121.8462 119.113 119.6454 118.7779 121.5764 121.8513 119.3844 118.7642 121.4679 119.4434 119.0887 123.5896 116.0003 120.3938 124.4198 109.0846 126.462 111.4723 111.375 111.4376 107.635 107.6535 107.0459 120.9503 122.4386 116.6108 123.1244 109.7272 127.1481 109.9585 110.0005 104.7968 109.3703 111.3358 111.3014 110.2128 104.8765 110.2695 111.1899 109.0136 111.2338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 18 18 14 14 14 19 19 17 17 17 1 1 14 14 20 20 1 1 13 13 20 20 1 1 10 10 1 1 9 9 12 12 15 15 11 11 15 15 11 11 11 12 12 12 7 7 21 21 7 7 22 22 6 6 25 25 13 13 29 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 16 16 16 6 6 6 7 7 14 14 18 18 18 17 17 19 19 19 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 13 14 20 9 10 3 6 30 31 32 5 16 33 34 35 16 25 16 25 16 25 2 3 2 3 2 3 11 21 11 21 12 22 12 22 9 23 9 23 10 24 10 24 26 27 28 26 27 28 8 23 8 23 8 24 8 24 17 29 17 29 4 5 4 170.6248 -71.3704 49.3663 0.1128 -179.3261 -2.1622 175.8457 62.0657 -58.4444 -178.1798 -0.2794 179.5746 -60.7817 179.4599 59.6201 -137.904 43.5592 102.6792 -75.8577 -16.4742 164.9889 141.0415 -41.0018 -102.6045 75.3522 18.3997 -163.6436 -179.3866 0.9072 0.0236 -179.6826 179.506 -0.6809 0.0391 179.8522 0.0104 179.939 -179.8255 0.1031 0.0543 -179.8993 179.8915 -0.0621 -0.7441 119.491 -121.0455 179.425 -60.3399 59.1236 -0.0487 -179.9778 179.6656 -0.2635 -0.0793 179.8745 -179.887 0.0668 -178.4905 1.7231 -0.0151 -179.8015 -179.4806 0.366 0.3178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:15,19,18,11,12,9,10,13,16,8,7,6,17,14,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:35OOO1OO1CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s7;s7;s8s9;s8s10;s6;s2s3s6;s8;s13;s4s5s16;s2;s4;s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.335716 0.000000 3.036762 2.268048 0.000000 5.886588 5.737508 5.552058 0.000000 5.026208 6.135123 5.408655 2.264961 0.000000 1.443873 2.334943 2.495702 4.800953 4.447108 0.000000 1.394507 3.646995 3.825100 7.124338 6.360912 2.436591 0.000000 4.165705 5.592576 6.157781 9.792353 9.070781 5.097056 2.778194 0.000000 2.481982 3.214009 4.102404 7.613667 7.224489 2.906011 1.394437 2.436539 0.000000 2.322034 5.023832 4.892642 8.106412 7.017132 3.656654 1.408008 2.433211 2.455336 0.000000 3.719960 4.404227 5.341897 8.981716 8.553596 4.300102 2.397944 1.400038 1.400679 2.809551 0.000000 3.609955 5.837367 5.955332 9.390660 8.373095 4.826967 2.402443 1.410280 2.814598 1.389614 2.427927 0.000000 2.319777 3.460384 3.072813 3.572346 2.945690 1.502869 3.615476 6.360190 4.334085 4.567416 5.701806 5.871718 0.000000 2.421716 1.379670 1.199011 5.236038 5.211422 1.540229 3.142410 5.537132 3.265554 4.403538 4.594855 5.446478 2.506657 0.000000 5.658283 6.885869 7.541162 11.250911 10.541639 6.570246 4.272133 1.493985 3.808053 3.792729 2.517829 2.510343 7.846512 6.947842 0.000000 3.600546 3.808996 3.671576 2.316385 2.436641 2.491075 4.818565 7.502711 5.335448 5.853152 6.714313 7.120675 1.335326 3.142771 8.971502 0.000000 4.743294 5.246832 4.813033 1.379917 1.208667 3.854271 6.040050 8.754916 6.705304 6.908967 8.070496 8.230739 2.447699 4.499276 10.229448 1.478616 0.000000 4.594089 1.453567 2.710282 6.608503 7.212906 3.712845 4.794755 6.398138 4.209586 6.100798 5.177372 6.783129 4.726488 2.416990 7.555665 4.938535 6.285328 0.000000 7.143305 7.171643 6.824532 1.452964 2.680069 6.162537 8.422035 11.110424 8.996618 9.309918 10.360864 10.622981 4.832068 6.613944 12.573309 3.676031 2.408130 7.994414 0.000000 2.111621 2.339608 3.352643 5.014587 4.946614 1.119860 2.613736 4.940351 2.676798 3.906551 3.997684 4.893068 2.186509 2.204682 6.347064 2.830127 4.234871 3.790833 6.412385 0.000000 2.794355 2.322302 3.722695 7.123104 7.051783 2.648993 2.177428 3.418361 1.088821 3.448336 2.159299 3.903263 4.132881 2.752800 4.675952 4.925355 6.370987 3.312737 8.549976 2.237650 0.000000 2.492953 5.609134 5.109511 7.979903 6.620660 3.924454 2.165257 3.431072 3.430263 1.088381 3.897593 2.171081 4.506839 4.764040 4.679878 5.826874 6.695693 6.721377 9.075738 4.359442 4.335198 0.000000 4.621122 4.622188 5.877692 9.523792 9.310023 4.971373 3.384642 2.162385 2.151600 3.899065 1.089516 3.418115 6.423801 5.100273 2.734039 7.315307 8.724329 5.195604 10.935903 4.527902 2.470065 4.987068 0.000000 4.469981 6.894633 6.852829 10.209585 9.022344 5.774374 3.394849 2.167843 3.904487 2.148453 3.414274 1.089908 6.698304 6.426538 2.710922 7.977341 8.995134 7.824194 11.383098 5.892912 4.993110 2.503313 4.317655 0.000000 2.339939 4.352971 3.561145 4.037905 2.733029 2.200250 3.697648 6.427846 4.705057 4.337695 5.997180 5.708971 1.102003 3.226476 7.908433 2.144666 2.714372 5.590078 5.089132 2.985945 4.740407 4.020859 6.845101 6.400131 0.000000 6.201114 6.919906 7.839969 11.580388 11.069164 6.927240 4.810610 2.169497 4.043064 4.600784 2.644786 3.442287 8.287713 7.192913 1.097538 9.324905 10.650777 7.466266 12.944970 6.584844 4.717906 5.572138 2.398786 3.784031 8.480671 0.000000 6.122987 7.404978 7.818610 11.879622 11.077857 7.130475 4.778787 2.151721 4.444302 4.150053 3.236945 2.838030 8.393958 7.376905 1.099731 9.573977 10.814855 7.962947 13.191975 7.048879 5.332228 4.926123 3.480844 2.782016 8.384296 1.765942 0.000000 6.127753 7.635349 8.307689 11.625799 10.824906 7.087469 4.779762 2.153269 4.462420 4.134633 3.259921 2.816954 8.265047 7.654387 1.099460 9.389056 10.579015 8.421636 12.904541 6.806143 5.363592 4.903685 3.518358 2.743080 8.259053 1.765600 1.770969 0.000000 4.123566 3.418961 3.785178 2.397415 3.326513 2.781437 5.178352 7.729592 5.418314 6.365213 6.777378 7.540657 2.148617 3.140785 9.159671 1.094289 2.181650 4.432236 3.850235 2.831783 4.806481 6.501506 7.229589 8.475117 3.137577 9.388231 9.809104 9.625650 0.000000 4.678586 2.081338 2.870651 7.503571 7.882830 4.109521 4.663884 5.948114 4.022045 5.845925 4.804108 6.388330 5.265833 2.782360 7.014471 5.692656 7.051205 1.094606 8.885394 4.278702 3.287335 6.514831 4.796315 7.388522 5.997465 6.916725 7.303094 7.957631 5.325306 0.000000 5.025007 2.100149 2.561651 6.240631 6.954253 4.058445 5.465093 7.298881 5.086355 6.743521 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AuxInfo=1/0/N:15,19,18,11,12,9,10,13,16,8,7,6,17,14,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:35OOO1OO1CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s7;s7;s8s9;s8s10;s6;s2s3s6;s8;s13;s4s5s16;s2;s4;s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579789 0.000000 2.953543 2.336753 0.000000 5.866741 5.777726 6.411679 0.000000 5.077638 5.784108 5.507516 2.337817 0.000000 1.462918 2.402563 2.500325 4.884507 4.453550 0.000000 1.416486 3.972542 3.526820 7.103776 6.479488 2.464912 0.000000 4.261373 5.969853 5.735120 9.787693 9.315760 5.172513 2.848746 0.000000 2.509011 3.578008 3.781079 7.579307 7.296984 2.909159 1.413559 2.473609 0.000000 2.385257 5.343212 4.546614 8.115866 7.269778 3.727213 1.414618 2.467883 2.452904 0.000000 3.772859 4.764347 4.942147 8.941540 8.684735 4.323723 2.438606 1.414165 1.416083 2.814611 0.000000 3.688537 6.183863 5.539296 9.389581 8.654953 4.901323 2.438665 1.422602 2.823317 1.406360 2.427758 0.000000 2.375453 3.290287 3.167808 3.636979 2.944602 1.509286 3.703739 6.521045 4.376552 4.743715 5.780164 6.054176 0.000000 2.484027 1.395768 1.244437 5.658933 5.148958 1.551720 3.110712 5.470634 3.189771 4.378121 4.496643 5.392013 2.488994 0.000000 5.779869 7.274709 7.102396 11.254356 10.831130 6.666398 4.367961 1.519239 3.869959 3.857810 2.560283 2.557963 8.033512 6.884103 0.000000 3.567391 3.791786 4.260739 2.360640 2.454473 2.528130 4.800010 7.527403 5.297413 5.883570 6.688328 7.150864 1.358337 3.433620 9.014530 0.000000 4.753518 5.082176 5.296147 1.402487 1.254932 3.890716 6.081585 8.865527 6.714479 7.031090 8.106243 8.361019 2.473638 4.677358 10.365845 1.483577 0.000000 4.843515 1.486656 2.759674 6.790909 6.751422 3.787981 5.122193 6.797545 4.605527 6.411292 5.585124 7.129839 4.546523 2.439462 7.972264 5.014379 6.142261 0.000000 7.143011 7.148220 7.611258 1.481470 2.736797 6.250239 8.435088 11.159692 8.998434 9.364631 10.366648 10.675890 4.895822 6.978637 12.636836 3.730763 2.436829 8.064550 0.000000 2.133228 2.399491 3.328876 4.883672 4.960799 1.106371 2.709302 5.101627 2.742487 4.046682 4.096991 5.051031 2.170626 2.169582 6.532157 2.681312 4.156604 3.883476 6.332805 0.000000 2.810964 2.702564 3.514910 7.086476 7.039964 2.622430 2.197519 3.452168 1.094593 3.455918 2.170649 3.917598 4.111839 2.693223 4.730449 4.867183 6.334199 3.748662 8.540874 2.227490 0.000000 2.556828 5.906558 4.827974 8.020702 6.931899 4.016972 2.165347 3.465898 3.434622 1.094190 3.908633 2.187845 4.725372 4.780162 4.744566 5.891181 6.862136 6.999631 9.159929 4.508696 4.351187 0.000000 4.668737 4.959728 5.485025 9.463012 9.399562 4.976789 3.427042 2.173604 2.168563 3.911259 1.096693 3.426028 6.468313 4.982341 2.767655 7.268476 8.728363 5.612472 10.920456 4.598636 2.476385 5.005209 0.000000 4.548441 7.237862 6.425395 10.211221 9.352594 5.857411 3.428323 2.181988 3.920164 2.163550 3.425232 1.096890 6.903670 6.376698 2.761287 8.018819 9.149925 8.161622 11.442736 6.063129 5.014482 2.512723 4.338154 0.000000 2.584762 3.994977 3.199168 4.052690 2.664139 2.221597 3.992240 6.834410 4.899566 4.802732 6.261703 6.180563 1.097715 2.936945 8.351586 2.135144 2.696426 5.087716 5.088307 3.117738 4.803969 4.567438 7.048411 6.921289 0.000000 6.293818 7.270539 7.376614 11.544562 11.294626 6.984411 4.885186 2.180308 4.083134 4.647444 2.668792 3.476730 8.421397 7.086105 1.103677 9.326564 10.735355 7.861884 12.968267 6.728508 4.746405 5.622249 2.414121 3.832000 8.844219 0.000000 6.256059 7.780488 7.333707 11.928312 11.329119 7.217187 4.878134 2.181255 4.515462 4.217301 3.290018 2.886764 8.563003 7.298189 1.106520 9.638250 10.956743 8.357970 13.288133 7.221967 5.401725 4.990567 3.531923 2.829568 8.769339 1.783942 0.000000 6.255806 8.045390 7.916058 11.601042 11.219525 7.217367 4.881328 2.181977 4.524184 4.213710 3.299478 2.879690 8.511550 7.626879 1.106439 9.437361 10.751535 8.856505 12.957472 7.028567 5.415140 4.984805 3.546167 2.815194 8.831893 1.784086 1.779430 0.000000 3.981653 3.661720 4.706703 2.471212 3.373764 2.800870 5.008598 7.546193 5.246848 6.194110 6.584366 7.348630 2.154226 3.677419 8.979215 1.095258 2.203693 4.912861 3.951895 2.508252 4.669265 6.359690 7.031972 8.276964 3.123695 9.181040 9.692964 9.385188 0.000000 4.957820 2.131899 2.756301 7.734332 7.512941 4.175730 4.991859 6.314995 4.382930 6.163966 5.166804 6.727111 5.136542 2.741771 7.385760 5.804184 6.982285 1.102626 9.022915 4.341519 3.659612 6.816187 5.145997 7.723554 5.576975 7.249346 7.667790 8.341938 5.767093 0.000000 5.197617 2.132419 2.733806 6.595587 6.381395 4.115461 5.693995 7.591382 5.399933 6.936485 6.460602 7.773839 4.555818 2.716183 8.818443 4.989679 5.909908 1.102614 7.746319 4.414405 4.627029 7.388960 6.588329 8.765193 4.933898 8.785309 9.141214 9.705595 5.046703 1.799449 0.000000 5.612729 2.061731 3.822109 7.001806 7.301345 4.459382 5.826517 7.332199 5.133017 7.163032 6.023934 7.806776 5.194809 3.316957 8.429174 5.434510 6.557383 1.098409 8.278918 4.309534 4.151271 7.820796 5.881479 8.869565 5.869259 8.194863 8.891071 9.292671 5.125352 1.817577 1.817195 0.000000 7.223030 7.739336 7.996915 2.130952 2.727597 6.526650 8.529801 11.248349 9.228849 9.322108 10.574524 10.648210 5.121923 7.407469 12.722476 4.085710 2.731298 8.751044 1.103134 6.667078 8.890540 9.007284 11.208316 11.334623 5.177158 13.133121 13.360817 12.972928 4.441157 9.651048 8.456769 9.048727 0.000000 7.905328 7.665983 8.387418 2.058621 3.803197 6.937388 9.132839 11.778619 9.584497 10.113206 10.924611 11.379887 5.687226 7.662224 13.226518 4.418101 3.318479 8.555664 1.098784 6.871475 9.057788 9.975358 11.404773 12.176576 6.014017 13.496323 13.934372 13.525603 4.389658 9.561398 8.286779 8.638791 1.816724 0.000000 7.450863 7.239135 7.536323 2.131687 2.709260 6.521888 8.790944 11.577701 9.371266 9.735238 10.770144 11.077761 5.123040 7.046177 13.076247 4.086218 2.723716 7.998201 1.103164 6.736494 8.892758 9.507414 11.328562 11.849029 5.175489 13.412279 13.664651 13.467001 4.446048 8.957918 7.536251 8.252614 1.796333 1.817226 0.000000 0.6506966 0.1488547 0.1320039 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 212 212 212 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8907 LenP2D= 28187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.46D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 211 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -917.633767874178 -917.745946275788 -0.112178401610 -917.832339541876 -0.086393266088 -917.328540416289 0.503799125587 -917.971727561883 -0.643187145594 -918.010208370908 -0.038480809024 -918.012129187045 -0.001920816137 -918.012233830767 -0.000104643722 -918.012245322595 -0.000011491828 -918.012249054425 -0.000003731830 -918.012231951308 0.000017103116 -918.012232054986 -0.000000103678 -918.012232240856 -0.000000185870 -918.012232339042 -0.000000098186 -918.012232364143 -0.000000025100 -918.012232364326 -0.000000000183 -918.012232364471 -0.000000000145 -918.012232364500 -0.000000000029 -918.012232365 18 9.148236239765e+02 -4.877829630954e+03 1.679279293392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13870212e-01 7.81247438e-01 -1.43137661e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 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 -0.001589860 -0.006869603 0.005110641 0.002216586 -0.005991261 -0.017420670 -0.014910958 0.025946192 0.064262675 -0.000881920 0.014237902 -0.016236241 0.002420411 -0.047244840 0.052632224 -0.002872544 -0.004887528 0.004541444 -0.002399368 -0.007607989 0.013604695 0.006288487 0.001157274 -0.002745626 -0.005464277 0.005068024 -0.006451414 0.001327251 0.000495230 0.000165193 0.001919933 0.001219390 -0.002839100 0.003719499 -0.002608665 0.002522997 0.015257674 -0.002713262 0.005615770 0.011446922 -0.028995678 -0.057976990 0.011627802 0.000583117 -0.002316853 -0.018152820 -0.001995567 -0.005253053 0.007448566 0.038551982 -0.039780832 -0.000375738 0.004386120 -0.006377526 -0.004130585 0.002417128 -0.004701983 -0.003533155 0.005512139 0.006901251 -0.002266256 0.001207626 -0.001072206 -0.002756064 -0.001376895 0.001984278 0.002377359 0.002129291 -0.003108063 0.003441189 -0.002290619 0.001970401 -0.003690031 0.001672803 -0.002635084 -0.000490009 0.002732629 -0.003380873 0.003340516 0.000782453 0.003559036 0.002529947 -0.004161269 -0.000182396 0.001924345 0.000797133 -0.000486449 0.002899706 0.005844859 0.002239695 -0.002856033 0.004255070 0.002231531 0.000283083 0.006931783 -0.001177752 -0.002779157 -0.005717997 0.001168662 -0.006670163 -0.002192836 0.000591142 -0.004650338 -0.001274134 0.005041476 0.064262675 0.013891495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.031192782046 -918.031200931833 -0.000008149787 -918.031200899665 0.000000032168 -918.031200946261 -0.000000046596 -918.031200952111 -0.000000005851 -918.031200953109 -0.000000000998 -918.031200953172 -0.000000000062 -918.031200953166 0.000000000006 -918.031200953 8 9.137220721785e+02 -4.836385584256e+03 1.659279751987e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826327 -18.812434 -18.800724 -18.779262 -18.762715 -10.044268 -10.033287 -9.992682 -9.964897 -9.963122 -9.953129 -9.941100 -9.934046 -9.912158 -9.908074 -9.906472 -9.904890 -9.903542 -9.891543 -1.026968 -1.010128 -0.977822 -0.949397 -0.932738 -0.781748 -0.759431 -0.710960 -0.692639 -0.678062 -0.671227 -0.645435 -0.610091 -0.571136 -0.555136 -0.537989 -0.513794 -0.505066 -0.485503 -0.482592 -0.456681 -0.441604 -0.429039 -0.426503 -0.426180 -0.416221 -0.413652 -0.398330 -0.393007 -0.388947 -0.378828 -0.376696 -0.371512 -0.364712 -0.361773 -0.351111 -0.342826 -0.334878 -0.324506 -0.318253 -0.310832 -0.307329 -0.288124 -0.277779 -0.274278 -0.266772 -0.260617 -0.239768 -0.233239 -0.227173 -0.193278 -0.104250 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13235 0.85929 0.94566 0.92203 0.96954 1.23874 1.21547 0.18274 0.41639 0.38832 1.13242 0.85926 0.95316 0.89133 1.24906 1.01108 1.14956 0.46971 0.20958 0.34553 1.13256 0.85910 0.98179 0.84941 1.00969 1.26134 1.09845 0.36007 0.38351 0.25608 1.13243 0.85925 0.95382 0.89567 1.00734 1.22802 1.17216 0.20068 0.44973 0.37782 1.13254 0.85915 0.97798 0.85271 1.26470 1.04622 1.06217 0.43132 0.38282 0.23205 1.17437 0.81395 0.74278 0.63268 0.82126 0.83504 0.92283 0.04329 0.07599 0.11298 1.17446 0.81404 0.77646 0.30316 0.76225 0.87699 0.89441 -0.06431 0.07264 0.01581 1.17441 0.81408 0.75629 0.38729 0.89665 0.82452 0.85583 -0.11335 0.03285 -0.06874 1.17431 0.81414 0.74782 0.52091 0.92801 0.84758 0.86540 0.07662 0.20819 0.14790 1.17434 0.81410 0.74961 0.55415 0.91390 0.83792 0.87708 0.05387 0.21050 0.20322 1.17440 0.81402 0.75067 0.56495 0.90791 0.82961 0.86923 0.10969 0.21319 0.20229 1.17440 0.81408 0.75262 0.54550 0.92003 0.82752 0.86148 0.10700 0.19287 0.13179 1.17448 0.81390 0.76376 0.52380 0.87883 0.72428 0.96533 0.02392 0.18228 0.10134 1.17466 0.81391 0.80693 0.26277 0.72787 0.89520 0.80796 0.17847 0.03442 0.06422 1.17420 0.81433 0.72321 0.73051 0.87570 0.92783 0.92615 0.15296 0.24038 0.24267 1.17440 0.81406 0.75888 0.52632 0.88407 0.78048 0.94869 0.07470 0.23177 0.13115 1.17463 0.81400 0.80659 0.23294 0.86680 0.75299 0.82723 0.06999 0.16082 0.05677 1.17437 0.81432 0.75225 0.67766 0.98228 0.66064 0.98573 0.20128 0.05508 0.20150 1.17437 0.81432 0.75172 0.67293 0.71694 0.94596 0.96711 0.08589 0.18843 0.18810 0.50993 0.23801 0.51564 0.22849 0.51161 0.23579 0.51668 0.25497 0.51579 0.25228 0.50395 0.19554 0.51151 0.26567 0.50799 0.26140 0.50814 0.26260 0.50921 0.23012 0.50913 0.24222 0.50915 0.24231 0.51261 0.25042 0.50945 0.24664 0.51291 0.25315 0.50940 0.24728 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 O O O O O 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 -0.270541 -0.270705 -0.192013 -0.276923 -0.241669 -0.175167 0.374100 0.440183 -0.330875 -0.388699 -0.435971 -0.327281 -0.151924 0.233598 -0.807920 -0.324524 0.237230 -0.505114 -0.505773 0.252062 0.255867 0.252598 0.228350 0.231930 0.300516 0.222817 0.230610 0.229255 0.260662 0.248653 0.248541 0.236966 0.243906 0.233941 0.243313 0.00000 -2.14377705e-02 5.82724320e-01 -1.57460635e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0545 1.4811 -4.0022 4.2679 -87.2190 -101.5139 -116.8262 -0.1473 6.8788 -6.0402 14.6341 0.3391 -14.9731 -0.1473 6.8788 -6.0402 -51.2416 107.5044 11.2105 -17.2752 -29.6258 -31.9570 28.6370 21.9775 -11.0440 -26.2590 -6810.0841 -1470.0638 -578.9911 -11.3740 256.4245 -281.2658 32.0313 80.1890 80.6475 -1534.8879 -1565.6047 -378.6582 71.3423 65.4969 -126.5763 0 -918.031201 6.858E-9 1.97E-5 10.8800678,0.2520958,-11.1321636,-0.109539,5.114197,-4.4907268 C01 [X(C14H16O5)] -0.0214378 0.5827243 -1.5746064 @ 0.000047216 -0.000063228 0.000041777 0.000003611 -0.000035392 0.000047236 -0.000002002 -0.000003295 -0.000002121 0.000009560 0.000003506 0.000014512 0.000012978 0.000005814 -0.000040635 -0.000056375 0.000118582 -0.000051549 -0.000019460 0.000018717 -0.000013854 -0.000000969 -0.000001824 0.000000618 0.000000207 -0.000010493 0.000009137 0.000004876 -0.000001652 0.000001589 0.000001190 0.000000711 -0.000011087 0.000006555 0.000003534 0.000002749 0.000001685 -0.000020148 0.000010854 0.000010729 -0.000008761 -0.000036241 -0.000007648 0.000002764 -0.000000095 0.000011009 -0.000001027 -0.000007243 -0.000031117 -0.000008415 0.000037839 -0.000001278 0.000022411 -0.000002358 -0.000001182 -0.000001913 0.000000006 0.000003381 -0.000016774 0.000007598 0.000000743 0.000000801 -0.000004020 0.000000418 0.000000244 -0.000002016 0.000000603 0.000000766 0.000001109 -0.000000156 -0.000000038 -0.000003206 0.000001549 0.000001663 -0.000000660 0.000002952 0.000003333 -0.000000300 0.000001877 -0.000004907 -0.000002703 0.000000716 0.000000019 -0.000009818 -0.000001363 0.000001660 0.000001719 -0.000001628 -0.000002732 0.000002699 0.000000662 -0.000002678 0.000000674 0.000000118 -0.000002336 0.000004217 -0.000000507 0.000000412 -0.000000244 -0.000000449 0.000000802 0.000002723 0.000001498 -0.000000127 0.000001095 248.14679999999987 AuxInfo=1/0/N:15,19,18,11,12,9,10,13,16,8,7,6,17,14,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:35OOO1OO1CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s7;s7;s8s9;s8s10;s6;s2s3s6;s8;s13;s4s5s16;s2;s4;s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000288566 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:15,19,18,11,12,9,10,13,16,8,7,6,17,14,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:35OOO1OO1CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s7;s7;s8s9;s8s10;s6;s2s3s6;s8;s13;s4s5s16;s2;s4;s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17222.inp" -scrdir="/scratch/" chk=000288566-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 000288566 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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| 0.000148 0.000039 0.131362 0.029217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.283318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.3525732453 222 520 222 70 70 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 35 35 35 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 0 248.14679999999987 AuxInfo=1/0/N:15,19,18,11,12,9,10,13,16,8,7,6,17,14,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:35OOO1OO1CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s7;s7;s8s9;s8s10;s6;s2s3s6;s8;s13;s4s5s16;s2;s4;s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.579789 0.000000 2.953543 2.336753 0.000000 5.866741 5.777726 6.411679 0.000000 5.077639 5.784108 5.507516 2.337817 0.000000 1.462918 2.402562 2.500324 4.884507 4.453551 0.000000 1.416486 3.972542 3.526819 7.103776 6.479488 2.464911 0.000000 4.261372 5.969852 5.735120 9.787692 9.315760 5.172513 2.848746 0.000000 2.509011 3.578007 3.781079 7.579306 7.296984 2.909158 1.413559 2.473608 0.000000 2.385257 5.343213 4.546614 8.115866 7.269778 3.727213 1.414619 2.467883 2.452904 0.000000 3.772858 4.764347 4.942147 8.941539 8.684735 4.323722 2.438606 1.414165 1.416083 2.814612 0.000000 3.688537 6.183863 5.539296 9.389581 8.654954 4.901324 2.438666 1.422602 2.823318 1.406360 2.427758 0.000000 2.375453 3.290287 3.167808 3.636979 2.944602 1.509286 3.703739 6.521045 4.376552 4.743715 5.780164 6.054176 0.000000 2.484028 1.395768 1.244437 5.658933 5.148958 1.551720 3.110712 5.470634 3.189772 4.378122 4.496643 5.392014 2.488994 0.000000 5.779868 7.274709 7.102396 11.254355 10.831130 6.666398 4.367961 1.519239 3.869959 3.857810 2.560284 2.557963 8.033512 6.884103 0.000000 3.567391 3.791785 4.260738 2.360640 2.454474 2.528130 4.800010 7.527403 5.297413 5.883570 6.688327 7.150864 1.358336 3.433620 9.014529 0.000000 4.753519 5.082176 5.296147 1.402487 1.254932 3.890716 6.081585 8.865527 6.714478 7.031089 8.106243 8.361020 2.473638 4.677358 10.365845 1.483577 0.000000 4.843515 1.486656 2.759674 6.790908 6.751422 3.787981 5.122193 6.797544 4.605527 6.411292 5.585123 7.129839 4.546523 2.439462 7.972264 5.014379 6.142261 0.000000 7.143011 7.148219 7.611258 1.481471 2.736796 6.250239 8.435088 11.159691 8.998433 9.364630 10.366647 10.675891 4.895822 6.978637 12.636836 3.730764 2.436829 8.064550 0.000000 2.133228 2.399491 3.328876 4.883672 4.960800 1.106372 2.709302 5.101627 2.742487 4.046682 4.096991 5.051031 2.170626 2.169582 6.532156 2.681312 4.156605 3.883476 6.332805 0.000000 2.810964 2.702565 3.514911 7.086476 7.039964 2.622430 2.197519 3.452167 1.094593 3.455919 2.170648 3.917598 4.111839 2.693223 4.730448 4.867183 6.334200 3.748662 8.540874 2.227490 0.000000 2.556828 5.906558 4.827974 8.020701 6.931899 4.016972 2.165346 3.465897 3.434622 1.094189 3.908632 2.187845 4.725372 4.780162 4.744565 5.891181 6.862136 6.999631 9.159929 4.508696 4.351187 0.000000 4.668736 4.959728 5.485025 9.463011 9.399562 4.976788 3.427041 2.173603 2.168562 3.911259 1.096693 3.426027 6.468312 4.982341 2.767655 7.268476 8.728363 5.612472 10.920456 4.598635 2.476385 5.005208 0.000000 4.548441 7.237863 6.425395 10.211221 9.352594 5.857411 3.428324 2.181988 3.920165 2.163551 3.425232 1.096890 6.903670 6.376699 2.761287 8.018819 9.149925 8.161622 11.442736 6.063129 5.014482 2.512723 4.338154 0.000000 2.584762 3.994976 3.199167 4.052689 2.664139 2.221597 3.992239 6.834410 4.899566 4.802732 6.261703 6.180563 1.097715 2.936945 8.351586 2.135143 2.696426 5.087715 5.088307 3.117739 4.803969 4.567438 7.048411 6.921289 0.000000 6.293817 7.270539 7.376614 11.544562 11.294627 6.984411 4.885186 2.180308 4.083134 4.647444 2.668792 3.476729 8.421397 7.086106 1.103677 9.326564 10.735355 7.861884 12.968267 6.728507 4.746405 5.622248 2.414121 3.831999 8.844219 0.000000 6.256059 7.780488 7.333707 11.928311 11.329120 7.217186 4.878134 2.181255 4.515461 4.217301 3.290018 2.886764 8.563003 7.298190 1.106520 9.638250 10.956743 8.357970 13.288132 7.221967 5.401724 4.990566 3.531923 2.829567 8.769339 1.783941 0.000000 6.255806 8.045390 7.916058 11.601041 11.219525 7.217367 4.881329 2.181977 4.524184 4.213710 3.299478 2.879689 8.511550 7.626879 1.106439 9.437361 10.751535 8.856504 12.957471 7.028566 5.415140 4.984804 3.546166 2.815193 8.831893 1.784086 1.779429 0.000000 3.981653 3.661719 4.706703 2.471212 3.373765 2.800871 5.008597 7.546192 5.246848 6.194109 6.584366 7.348630 2.154226 3.677418 8.979215 1.095258 2.203693 4.912861 3.951895 2.508252 4.669265 6.359690 7.031972 8.276964 3.123695 9.181040 9.692963 9.385188 0.000000 4.957820 2.131898 2.756302 7.734331 7.512941 4.175729 4.991859 6.314994 4.382930 6.163967 5.166804 6.727112 5.136541 2.741770 7.385760 5.804183 6.982285 1.102625 9.022915 4.341519 3.659612 6.816187 5.145997 7.723555 5.576974 7.249346 7.667789 8.341938 5.767092 0.000000 5.197617 2.132419 2.733807 6.595587 6.381395 4.115461 5.693995 7.591382 5.399933 6.936485 6.460602 7.773840 4.555818 2.716183 8.818442 4.989679 5.909909 1.102614 7.746319 4.414406 4.627029 7.388959 6.588329 8.765193 4.933898 8.785309 9.141214 9.705595 5.046703 1.799449 0.000000 5.612730 2.061731 3.822109 7.001806 7.301346 4.459382 5.826517 7.332199 5.133017 7.163032 6.023934 7.806776 5.194809 3.316956 8.429174 5.434510 6.557384 1.098409 8.278918 4.309534 4.151271 7.820795 5.881479 8.869566 5.869259 8.194863 8.891071 9.292670 5.125352 1.817577 1.817195 0.000000 7.223030 7.739336 7.996915 2.130952 2.727597 6.526650 8.529800 11.248349 9.228848 9.322107 10.574523 10.648211 5.121922 7.407469 12.722475 4.085710 2.731298 8.751044 1.103134 6.667078 8.890540 9.007284 11.208315 11.334623 5.177158 13.133120 13.360817 12.972928 4.441157 9.651048 8.456769 9.048727 0.000000 7.905328 7.665983 8.387417 2.058620 3.803197 6.937388 9.132838 11.778618 9.584497 10.113206 10.924611 11.379887 5.687226 7.662224 13.226518 4.418101 3.318478 8.555664 1.098783 6.871475 9.057788 9.975358 11.404773 12.176576 6.014017 13.496323 13.934371 13.525602 4.389658 9.561398 8.286779 8.638791 1.816724 0.000000 7.450863 7.239135 7.536323 2.131687 2.709260 6.521889 8.790944 11.577701 9.371266 9.735238 10.770144 11.077762 5.123040 7.046177 13.076248 4.086218 2.723716 7.998201 1.103164 6.736495 8.892758 9.507414 11.328562 11.849030 5.175489 13.412280 13.664652 13.467001 4.446049 8.957919 7.536251 8.252615 1.796333 1.817226 0.000000 C14H16O5 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 0 248.14679999999987 AuxInfo=1/0/N:15,19,18,11,12,9,10,13,16,8,7,6,17,14,5,3,4,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.1,16.1/rA:35OOO1OO1CC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;;s7;s7;s8s9;s8s10;s6;s2s3s6;s8;s13;s4s5s16;s2;s4;s6;s9;s10;s11;s12;s13;s15;s15;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6506966 0.1488547 0.1320039 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= 10731 NPrTT= 55062 LenC2= 8907 LenP2D= 28187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.46D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 211 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -917.656161710520 -917.752638069025 -0.096476358504 -917.802153979512 -0.049515910488 -917.355298727588 0.446855251924 -918.003304187297 -0.648005459709 -918.027456257072 -0.024152069775 -918.030872406967 -0.003416149896 -918.031069847478 -0.000197440511 -918.031116939529 -0.000047092050 -918.031129618173 -0.000012678644 -918.031204038014 -0.000074419841 -918.031203760891 0.000000277123 -918.031204290261 -0.000000529370 -918.031204306029 -0.000000015768 -918.031204347594 -0.000000041565 -918.031204348806 -0.000000001212 -918.031204348963 -0.000000000156 -918.031204348942 0.000000000021 -918.031204349 18 9.137220414468e+02 -4.836385546656e+03 1.659279727615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923044. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.10D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.53D+02 3.22D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.27D-01 7.09D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.41D-04 1.68D-03. 77 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.27D-08 1.43D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.46D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 7.15D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.860 0.243 143.528 4.388 -20.198 131.389 383.803 1.410 236.987 14.907 -65.866 288.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2231.700S 2018-04-14T11:13:23.000+02:00 -18.82632 -18.81243 -18.80074 -18.77928 -18.76270 -10.04428 -10.03328 -9.99268 -9.96490 -9.96312 -9.95313 -9.94108 -9.93404 -9.91216 -9.90808 -9.90648 -9.90489 -9.90355 -9.89154 -1.02697 -1.01012 -0.97782 -0.94940 -0.93273 -0.78175 -0.75943 -0.71096 -0.69264 -0.67806 -0.67123 -0.64543 -0.61009 -0.57113 -0.55514 -0.53799 -0.51380 -0.50506 -0.48550 -0.48260 -0.45668 -0.44161 -0.42904 -0.42651 -0.42618 -0.41622 -0.41365 -0.39833 -0.39301 -0.38895 -0.37883 -0.37670 -0.37151 -0.36471 -0.36177 -0.35111 -0.34283 -0.33488 -0.32451 -0.31826 -0.31083 -0.30733 -0.28813 -0.27778 -0.27428 -0.26677 -0.26061 -0.23978 -0.23323 -0.22718 -0.19328 -0.10424 -0.05894 -0.03798 -0.02542 0.01707 0.02305 0.04218 0.06363 0.08078 0.08963 0.09425 0.09872 0.10161 0.10567 0.11789 0.12570 0.13309 0.13775 0.14763 0.15286 0.15677 0.16101 0.16113 0.16751 0.16992 0.18200 0.18284 0.18480 0.18599 0.19759 0.20283 0.21608 0.22328 0.22517 0.23078 0.24059 0.24098 0.24959 0.25556 0.26648 0.26870 0.27472 0.27826 0.28364 0.29815 0.30347 0.31193 0.31679 0.31775 0.32928 0.33401 0.34767 0.35370 0.35864 0.36010 0.36819 0.38115 0.38775 0.38903 0.40153 0.40523 0.41531 0.42235 0.42434 0.43063 0.44150 0.45083 0.46755 0.47396 0.47940 0.49171 0.49492 0.50437 0.52504 0.54134 0.55623 0.56786 0.59270 0.62718 0.63729 0.64306 0.66220 0.67487 0.68879 0.69053 0.71709 0.72112 0.72749 0.75771 0.76445 0.78153 0.79830 0.80245 0.82927 0.83735 0.84026 0.85578 0.87413 0.88195 0.89573 0.91219 0.93107 0.93709 0.96951 0.97020 0.98801 0.99961 1.02923 1.03486 1.03731 1.04023 1.05132 1.06941 1.07471 1.08518 1.09687 1.10301 1.11607 1.12688 1.17343 1.19889 1.25902 1.27537 1.29608 1.32846 1.36205 1.40497 1.47457 1.64045 1.66899 1.71770 1.73396 1.84500 22.28251 22.33540 22.41647 22.49263 22.50312 22.50521 22.53115 22.57413 22.58949 22.61157 22.65630 22.70244 22.71206 22.78285 41.48962 41.49841 41.53414 41.54302 41.57526 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 O O O O O 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 -0.270479 -0.270814 -0.191980 -0.276941 -0.241688 -0.174844 0.373896 0.440249 -0.330703 -0.388725 -0.435901 -0.327325 -0.151953 0.233595 -0.807934 -0.324493 0.237269 -0.505134 -0.505791 0.251975 0.255833 0.252576 0.228320 0.231915 0.300429 0.222816 0.230616 0.229259 0.260623 0.248638 0.248542 0.236975 0.243922 0.233935 0.243322 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 O O O C C C C C C C C C C C C C C -0.270479 -0.270814 -0.191980 -0.276941 -0.241688 0.077131 0.373896 0.440249 -0.074870 -0.136148 -0.207580 -0.095410 0.148476 0.233595 -0.125243 -0.063871 0.237269 0.229021 0.215388 0.00000 5.74187627e-02 8.65187633e-01 -1.43818864e+00 2.58860339e+02 2.43232222e-01 1.43527707e+02 4.38763336e+00 -2.01978350e+01 1.31388774e+02 -4.7006 -0.0009 -0.0006 -0.0004 1.5764 5.3093 16.7494 26.6381 41.1462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2927 26.5082 41.1410 41.7807 46.3740 54.0912 68.9240 92.3217 97.6730 101.1024 114.2849 133.1958 165.1233 203.2266 208.3460 222.5708 246.6371 273.7747 302.1408 304.1215 335.1719 352.3953 396.2636 415.0140 437.8751 504.8810 515.6846 544.1808 633.7202 646.2783 662.3092 702.2388 708.7976 715.5815 740.0328 813.6585 817.1445 827.4908 832.3650 869.2346 900.6569 933.2866 936.3716 965.3126 977.3485 984.9471 1002.7523 1006.3529 1008.1891 1047.7803 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