Gaussian 09 GINC-KIMIK2027 CBGUSER 000252381 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,4,3,14,15,11,16,17,13,8,10,9,6,7,5,18,12,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:35OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s5;s7;s1s10;s11s12;s9;s9;s14;s15;s2s16s17;s1;s3;s3;s4;s4;s8;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1711.inp" -scrdir="/scratch/" chk=000252381.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 000252381 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R36 R37 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 19 12 19 18 35 4 5 20 21 6 22 23 7 10 8 9 8 11 24 14 15 12 25 13 26 13 27 16 28 17 29 18 30 18 31 32 33 34 1.3783 1.4475 1.3755 0.9877 1.536 1.5044 1.108 1.1131 1.5071 1.1081 1.1113 1.4203 1.3919 1.3466 1.4765 1.4637 1.3996 1.0889 1.4088 1.4031 1.41 1.0868 1.399 1.0904 1.3989 1.0832 1.3912 1.0911 1.3969 1.0902 1.4056 1.0875 1.4014 1.0844 1.0977 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 18 4 4 4 5 5 20 3 3 3 6 6 22 3 3 7 4 4 8 5 5 8 6 6 7 6 6 14 5 5 12 7 7 13 1 1 10 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 2 2 16 1 1 1 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 19 19 19 19 19 19 19 35 5 20 21 20 21 21 6 22 23 22 23 23 7 10 10 8 9 9 8 11 11 7 24 24 14 15 15 12 25 25 13 26 26 10 13 13 12 27 27 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 32 33 34 33 34 34 117.867 112.1101 112.7729 109.4953 109.6449 111.0036 107.9443 105.7212 112.1802 109.4892 109.7606 110.6814 108.4905 106.0472 119.3586 120.4371 120.1707 121.1674 116.652 122.1704 119.2151 119.5729 121.2108 121.2819 121.7963 116.9206 119.8378 120.4409 119.7213 118.8034 122.0197 119.1768 121.1047 119.7896 119.1055 112.3976 125.5346 122.0678 118.28 119.9283 121.7917 120.7065 119.5061 119.7869 120.6985 119.8288 119.4713 118.2837 121.9717 119.7446 118.2526 120.554 121.1933 115.1299 122.5331 122.3371 101.8053 110.3326 110.3346 111.0 111.0009 111.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 12 35 35 5 5 5 20 20 20 21 21 21 4 4 20 20 21 21 3 3 22 22 23 23 3 3 10 10 3 3 7 7 4 4 9 9 4 4 8 8 5 5 11 11 5 5 8 8 6 6 15 15 6 6 14 14 5 5 25 25 7 7 26 26 1 1 10 10 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 19 19 19 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 13 32 33 34 16 17 6 22 23 6 22 23 6 22 23 7 10 7 10 7 10 8 9 8 9 8 9 8 11 8 11 12 25 12 25 7 24 7 24 14 15 14 15 6 24 6 24 13 26 13 26 16 28 16 28 17 29 17 29 1 13 1 13 12 27 12 27 11 27 11 27 18 30 18 30 18 31 18 31 2 17 2 17 2 16 2 16 179.9794 -0.0824 -179.9578 62.1448 -62.0586 179.8191 -0.2078 -42.6777 -165.9664 78.0115 -166.8022 69.9091 -46.113 77.6302 -45.6585 -161.6806 30.6325 -151.47 153.9229 -28.1796 -90.6466 87.2509 29.7044 -151.435 152.3205 -28.8189 -91.7163 87.1443 -2.4477 177.9331 179.6491 0.0299 -178.0753 1.9824 -0.195 179.8628 -1.1932 178.3837 -179.9902 -0.4133 122.826 -57.1723 -58.3258 121.676 -13.7534 166.6499 165.8594 -13.7373 0.1071 179.9215 -179.5043 0.3101 -179.88 -0.1252 0.1183 179.8731 -179.9456 -0.3838 0.0561 179.6179 -179.8249 0.2345 0.119 -179.8216 -0.0717 179.8911 -179.8874 0.0754 179.9665 0.0044 -0.101 179.9369 -0.1856 179.844 -179.9397 0.0899 -0.1531 179.7304 -179.7165 0.167 -179.9414 0.0854 0.0297 -179.9435 -179.8883 0.0829 0.229 -179.7998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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= 9109 LenP2D= 29668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.80D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00768 0.01063 0.01233 0.01343 0.01512 0.01724 0.01750 0.01853 0.01976 0.02006 0.02018 0.02025 0.02043 0.02053 0.02072 0.02085 0.02090 0.02099 0.02102 0.02104 0.02108 0.02113 0.02122 0.02136 0.02158 0.03712 0.04255 0.05538 0.05914 0.09039 0.09196 0.09348 0.09935 0.10596 0.11919 0.13981 0.15908 0.15982 0.15999 0.16000 0.16000 0.16000 0.16006 0.16012 0.16042 0.16094 0.16841 0.20371 0.21349 0.22009 0.22535 0.23030 0.23347 0.23755 0.23869 0.24349 0.24742 0.25016 0.25306 0.26349 0.27927 0.28787 0.30911 0.31244 0.32229 0.32479 0.32805 0.32826 0.33939 0.34223 0.34392 0.34718 0.34775 0.34819 0.34957 0.35021 0.35127 0.35327 0.35534 0.35860 0.37801 0.38218 0.39039 0.40388 0.41590 0.41907 0.43367 0.44204 0.44886 0.44919 0.45241 0.45718 0.46667 0.47001 0.49444 0.49928 0.52136 0.54589 RFO step: Lambda=-1.57474491D-07. 1 2 0.00082978 0.00000034 0.00000031 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.65527 2.76672 2.65907 1.86964 2.92228 2.87412 2.08908 2.09990 2.89430 2.08903 2.10093 2.70933 2.65089 2.60359 2.79988 2.76852 2.67903 2.07419 2.70045 2.69171 2.68345 2.06988 2.66832 2.07312 2.67698 2.06714 2.65397 2.06974 2.66510 2.06897 2.67425 2.06748 2.67291 2.07506 2.07860 2.09304 2.09307 2.05020 1.93341 1.96139 1.92352 1.89095 1.93321 1.88826 1.86298 1.95465 1.89997 1.91096 1.93042 1.90208 1.86348 2.05046 2.13636 2.09476 2.05622 2.08405 2.14086 2.08794 2.07028 2.12496 2.14598 2.09556 2.03956 2.12719 2.11365 2.04235 2.10365 2.11411 2.06540 2.12323 2.07995 2.07995 2.00848 2.17623 2.09847 2.07582 2.09073 2.11664 2.12765 2.08542 2.06971 2.12508 2.09085 2.06698 2.08867 2.11908 2.07533 2.08866 2.09293 2.10159 2.04006 2.14927 2.09381 1.83550 1.94342 1.94317 1.91449 1.91465 1.91127 3.14036 -0.00432 -3.14111 1.06970 -1.06868 -3.13385 -0.00209 -0.84775 -2.98784 1.26412 -3.01309 1.12999 -0.90123 1.23764 -0.90246 -2.93367 0.61226 -2.59017 2.77222 -0.43021 -1.47470 1.60606 0.57720 -2.63135 2.69990 -0.50866 -1.53980 1.53484 -0.07550 3.06475 3.12542 -0.01752 -3.07328 0.06037 0.00597 3.13962 -0.03470 3.03531 -3.10700 -0.03700 2.79349 -0.35054 -0.41845 2.72070 -0.23980 2.97123 2.90318 -0.16897 0.01610 -3.13613 -3.12688 0.00408 3.12289 -0.04986 -0.01636 3.09407 -3.12110 -0.00529 0.01817 3.13398 -3.13697 0.00756 0.01235 -3.12631 -0.00287 3.13563 -3.13383 0.00467 3.13571 -0.00274 -0.00912 3.13561 0.00439 3.13050 -3.10631 0.01980 -0.00806 3.13073 -3.12421 0.01458 3.13857 0.00648 0.01206 -3.12002 -3.13616 -0.00469 0.00825 3.13972 -0.00006 0.00000 -0.00011 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00011 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00001 0.00003 -0.00001 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0.00005 -0.00014 0.00021 0.00017 0.00024 0.00007 0.00035 0.00039 0.00037 0.00053 0.00050 0.00048 0.00064 0.00057 0.00055 0.00071 -0.00002 -0.00022 -0.00010 -0.00030 -0.00015 -0.00036 -0.00070 0.00001 -0.00074 -0.00004 -0.00073 -0.00002 -0.00009 -0.00021 0.00011 -0.00001 0.00015 0.00009 -0.00006 -0.00012 0.00064 0.00092 -0.00011 0.00018 -0.00091 -0.00168 -0.00016 -0.00093 -0.00023 -0.00051 -0.00011 -0.00039 0.00009 -0.00001 -0.00002 -0.00013 -0.00029 -0.00004 0.00044 0.00069 0.00024 0.00022 -0.00049 -0.00051 -0.00015 0.00003 -0.00009 0.00010 -0.00012 -0.00005 -0.00002 0.00005 0.00026 0.00019 0.00005 -0.00001 -0.00017 -0.00009 -0.00042 -0.00033 0.00027 -0.00005 0.00028 -0.00004 0.00020 -0.00006 0.00012 -0.00015 -0.00027 0.00002 0.00006 0.00034 2.65510 2.76677 2.65878 1.86962 2.92230 2.87408 2.08911 2.09988 2.89439 2.08901 2.10089 2.70931 2.65080 2.60356 2.80015 2.76859 2.67899 2.07419 2.70053 2.69165 2.68352 2.06990 2.66834 2.07309 2.67695 2.06718 2.65387 2.06970 2.66514 2.06894 2.67436 2.06751 2.67286 2.07510 2.07860 2.09304 2.09307 2.05016 1.93364 1.96145 1.92348 1.89098 1.93312 1.88836 1.86292 1.95478 1.89986 1.91087 1.93043 1.90218 1.86344 2.05051 2.13635 2.09471 2.05627 2.08422 2.14068 2.08791 2.07031 2.12496 2.14600 2.09563 2.03949 2.12688 2.11399 2.04232 2.10374 2.11413 2.06528 2.12322 2.08003 2.07989 2.00853 2.17626 2.09839 2.07584 2.09075 2.11659 2.12763 2.08529 2.06987 2.12511 2.09095 2.06685 2.08876 2.11919 2.07513 2.08872 2.09285 2.10161 2.04006 2.14939 2.09369 1.83552 1.94338 1.94310 1.91453 1.91470 1.91128 3.14041 -0.00447 -3.14091 1.06987 -1.06844 -3.13378 -0.00175 -0.84735 -2.98747 1.26465 -3.01260 1.13047 -0.90059 1.23822 -0.90190 -2.93296 0.61225 -2.59039 2.77213 -0.43051 -1.47485 1.60569 0.57650 -2.63135 2.69915 -0.50869 -1.54052 1.53481 -0.07559 3.06454 3.12553 -0.01753 -3.07313 0.06046 0.00592 3.13950 -0.03406 3.03623 -3.10711 -0.03682 2.79258 -0.35221 -0.41861 2.71978 -0.24003 2.97072 2.90307 -0.16936 0.01619 -3.13614 -3.12690 0.00395 3.12260 -0.04990 -0.01591 3.09477 -3.12086 -0.00506 0.01768 3.13348 -3.13712 0.00760 0.01226 -3.12621 -0.00299 3.13558 -3.13385 0.00472 3.13597 -0.00255 -0.00907 3.13560 0.00421 3.13041 -3.10673 0.01947 -0.00778 3.13069 -3.12392 0.01454 3.13877 0.00642 0.01218 -3.12017 -3.13643 -0.00468 0.00831 3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000020 0.003371 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.190872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 19 19 19 12 19 18 35 4 5 20 21 6 22 23 7 10 8 9 8 11 24 14 15 12 25 13 26 13 27 16 28 17 29 18 30 18 31 32 33 34 1.4051 1.4641 1.4071 0.9894 1.5464 1.5209 1.1055 1.1112 1.5316 1.1055 1.1118 1.4337 1.4028 1.3778 1.4816 1.465 1.4177 1.0976 1.429 1.4244 1.42 1.0953 1.412 1.097 1.4166 1.0939 1.4044 1.0953 1.4103 1.0949 1.4152 1.0941 1.4144 1.0981 1.0999 1.1076 1.1076 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 12 18 4 4 4 5 5 20 3 3 3 6 6 22 3 3 7 4 4 8 5 5 8 6 6 7 6 6 14 5 5 12 7 7 13 1 1 10 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 2 2 16 1 1 1 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 19 19 19 19 19 19 19 35 5 20 21 20 21 21 6 22 23 22 23 23 7 10 10 8 9 9 8 11 11 7 24 24 14 15 15 12 25 25 13 26 26 10 13 13 12 27 27 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 32 33 34 33 34 34 117.4676 110.776 112.3796 110.2096 108.3436 110.7648 108.1894 106.7409 111.9934 108.86 109.4899 110.605 108.9812 106.7697 117.4829 122.4043 120.0211 117.813 119.4073 122.6621 119.6303 118.6182 121.7514 122.9554 120.0668 116.8582 121.8789 121.103 117.0179 120.5305 121.1294 118.3387 121.6521 119.1726 119.1725 115.0773 124.6888 120.2337 118.9356 119.7897 121.2744 121.9053 119.4855 118.5858 121.7584 119.7966 118.429 119.672 121.4145 118.9076 119.6715 119.9161 120.4121 116.887 123.1442 119.9664 105.1662 111.35 111.3357 109.6921 109.7014 109.5077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 12 12 12 35 35 5 5 5 20 20 20 21 21 21 4 4 20 20 21 21 3 3 22 22 23 23 3 3 10 10 3 3 7 7 4 4 9 9 4 4 8 8 5 5 11 11 5 5 8 8 6 6 15 15 6 6 14 14 5 5 25 25 7 7 26 26 1 1 10 10 9 9 28 28 9 9 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 19 19 19 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 13 32 33 34 16 17 6 22 23 6 22 23 6 22 23 7 10 7 10 7 10 8 9 8 9 8 9 8 11 8 11 12 25 12 25 7 24 7 24 14 15 14 15 6 24 6 24 13 26 13 26 16 28 16 28 17 29 17 29 1 13 1 13 12 27 12 27 11 27 11 27 18 30 18 30 18 31 18 31 2 17 2 17 2 16 2 179.9292 -0.2477 -179.9726 61.2894 -61.2311 -179.5564 -0.12 -48.5722 -171.1909 72.4288 -172.6376 64.7437 -51.6365 70.9118 -51.7069 -168.0872 35.08 -148.4059 158.8367 -24.6491 -84.4939 92.0203 33.071 -150.7654 154.6926 -29.1438 -88.2238 87.9398 -4.3257 175.597 179.0733 -1.0041 -176.0859 3.459 0.3423 179.8872 -1.9881 173.9102 -178.018 -2.1197 160.0554 -20.0843 -23.9755 155.8848 -13.7397 170.2391 166.3402 -9.681 0.9222 -179.6873 -179.1568 0.2337 178.9285 -2.8568 -0.9372 177.2774 -178.8257 -0.3029 1.0412 179.5639 -179.7351 0.4333 0.7075 -179.1241 -0.1647 179.6583 -179.5552 0.2678 179.6631 -0.1571 -0.5224 179.6574 0.2514 179.3645 -177.9787 1.1344 -0.4615 179.3778 -179.0038 0.8355 179.8266 0.3714 0.6912 -178.764 -179.6886 -0.2689 0.4728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:19,4,3,14,15,11,16,17,13,8,10,9,6,7,5,18,12,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:35OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s5;s7;s1s10;s11s12;s9;s9;s14;s15;s2s16s17;s1;s3;s3;s4;s4;s8;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.979176 0.000000 4.829434 7.819979 0.000000 6.059452 6.456923 1.536034 0.000000 3.606968 8.483984 1.504428 2.532127 0.000000 6.383379 5.626372 2.525637 1.507150 2.871804 0.000000 4.157308 7.878054 2.525000 2.887030 1.420275 2.450041 0.000000 5.619521 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13229 0.85938 0.94372 0.89075 0.98392 1.17621 1.29040 0.16065 0.36369 0.46021 1.13226 0.85948 0.94622 0.88933 1.01825 1.25618 1.19906 0.25071 0.47027 0.40778 1.17422 0.81415 0.72028 0.66874 0.87624 0.90349 0.90864 0.13946 0.19707 0.19634 1.17424 0.81415 0.72074 0.66909 0.88861 0.88524 0.91101 0.14278 0.15155 0.20402 1.17436 0.81380 0.75610 0.38990 0.92807 0.89209 0.77715 -0.12321 -0.15145 0.14861 1.17433 0.81385 0.75028 0.40658 0.91587 0.91161 0.77612 -0.11580 -0.16253 0.21550 1.17428 0.81385 0.75062 0.43248 0.91915 0.90485 0.81226 -0.08532 -0.20385 0.14915 1.17432 0.81387 0.74501 0.57688 0.91175 0.94352 0.78769 0.12496 0.21647 0.26502 1.17430 0.81385 0.75008 0.45570 0.91614 0.84314 0.86792 -0.10557 0.06397 -0.08448 1.17428 0.81397 0.74563 0.56792 0.92859 0.91403 0.81269 0.13208 0.24369 0.24842 1.17435 0.81397 0.75001 0.55753 0.92519 0.92034 0.78388 0.10099 0.16952 0.23436 1.17443 0.81396 0.77835 0.29417 0.77404 0.94535 0.83104 -0.05119 -0.06566 0.16603 1.17426 0.81409 0.74228 0.53152 0.93341 0.90267 0.82881 0.08226 0.12940 0.27110 1.17438 0.81395 0.75376 0.53792 0.92952 0.82063 0.87138 0.08372 0.20176 0.18763 1.17436 0.81398 0.75181 0.53840 0.91897 0.83429 0.87320 0.05958 0.21270 0.18849 1.17431 0.81409 0.74908 0.53093 0.92808 0.84469 0.87209 0.06759 0.21616 0.17301 1.17428 0.81411 0.74360 0.52275 0.92916 0.85104 0.87705 0.14362 0.20214 0.16652 1.17443 0.81402 0.77843 0.29505 0.76583 0.86965 0.91150 -0.01686 0.09338 0.01470 1.17432 0.81428 0.75151 0.67905 0.83241 0.86666 0.95385 0.14862 0.14296 0.17600 0.51303 0.26141 0.50888 0.26233 0.51177 0.25474 0.51010 0.27237 0.51931 0.22644 0.51583 0.21692 0.51966 0.24222 0.52024 0.23407 0.51753 0.23007 0.51898 0.24609 0.51405 0.23031 0.51893 0.25410 0.51451 0.24284 0.51716 0.26059 0.51714 0.26060 0.48530 0.16213 0.6377 0.2579 1.5736 1.7174 -91.4000 -104.9776 -109.7993 -14.8344 -6.4224 1.0529 10.6589 -2.9186 -7.7403 -14.8344 -6.4224 1.0529 46.2492 -1.0300 -2.5088 12.9728 -6.4608 94.6540 -21.8380 2.2603 0.3711 -23.3510 -7815.0752 -773.8949 -367.6146 -562.2692 -400.7456 71.2235 13.6391 -25.7395 40.2783 -1689.8757 -1566.4276 -183.2309 43.1401 2.1782 24.2099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,4,3,14,15,11,16,17,13,8,10,9,6,7,5,18,12,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:35OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s5;s7;s1s10;s11s12;s9;s9;s14;s15;s2s16s17;s1;s3;s3;s4;s4;s8;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.228446 0.000000 4.944370 8.013058 0.000000 6.153199 6.649180 1.546407 0.000000 3.687559 8.682006 1.520918 2.548635 0.000000 6.525213 5.747450 2.551693 1.531595 2.938803 0.000000 4.242920 8.029822 2.526126 2.892406 1.433714 2.498118 0.000000 5.706868 6.580878 2.862625 2.492620 2.505754 1.377758 1.465039 0.000000 7.992048 4.266009 3.873951 2.601826 4.417806 1.481632 3.870217 2.509342 0.000000 2.383727 10.081875 2.562751 3.810556 1.402791 4.335514 2.456794 3.790632 5.816390 0.000000 3.758200 8.984463 3.826200 4.286849 2.452025 3.776653 1.417683 2.518353 5.016916 2.814826 0.000000 1.405107 10.847425 3.862363 4.955263 2.451150 5.176468 2.841538 4.306429 6.629313 1.420023 2.436409 0.000000 2.499342 10.356913 4.364307 5.155689 2.845990 4.959452 2.470734 3.817562 6.299459 2.459474 1.412014 1.416599 0.000000 8.708525 3.697503 4.970829 3.902185 5.301942 2.544349 4.476836 3.020842 1.429018 6.679083 5.385142 7.311960 6.759937 0.000000 8.922758 3.752677 4.486388 3.004805 5.305681 2.530715 4.999467 3.765985 1.424390 6.667456 6.213493 7.614029 7.425841 2.433165 0.000000 10.107824 2.404934 6.243832 5.061251 6.678801 3.837793 5.871417 4.409770 2.477074 8.064743 6.741803 8.710168 8.130735 1.404420 2.819450 0.000000 10.299143 2.481333 5.867660 4.406043 6.686495 3.832280 6.285834 4.957062 2.476393 8.059963 7.428518 8.971692 8.700213 2.816910 1.410312 2.450089 0.000000 10.833963 1.407120 6.624620 5.265564 7.277096 4.341806 6.652378 5.215340 2.860283 8.676496 7.655061 9.458105 9.009917 2.437784 2.442252 1.415155 1.414443 0.000000 1.464086 13.161612 6.270663 7.390272 4.901655 7.576083 5.149834 6.591092 9.001636 3.725306 4.300360 2.452677 2.889749 9.583281 10.014354 10.970381 11.356171 11.790325 0.000000 4.962462 8.755827 1.105493 2.189664 2.174283 3.503541 3.430224 3.905849 4.739687 2.710328 4.611092 4.118620 4.902745 5.939327 5.115558 7.153116 6.485521 7.389161 6.378826 0.000000 5.358815 8.001949 1.111219 2.169745 2.145495 2.872115 2.978691 3.176356 4.029317 3.076902 4.231470 4.315196 4.787989 4.949806 4.721313 6.191663 6.014267 6.650015 6.665841 1.778937 0.000000 7.054066 6.318170 2.172246 1.105469 3.484885 2.181639 3.918820 3.377418 2.723294 4.677858 5.331252 5.914386 6.193771 4.042553 2.725303 5.009060 4.018497 5.000495 8.347424 2.543373 2.432591 0.000000 6.202398 6.941795 2.185087 1.111763 2.901452 2.165522 3.253397 2.990377 3.088977 3.988840 4.515127 5.070553 5.297112 4.455157 3.220207 5.532259 4.593165 5.588865 7.413313 2.472150 3.084435 1.779687 0.000000 6.308572 6.333155 3.946210 3.504041 3.470572 2.149019 2.191822 1.097617 2.743752 4.642324 2.722584 4.909617 4.129751 2.733226 4.100120 4.044719 5.078523 5.054641 7.008093 4.999945 4.157872 4.300741 3.947470 0.000000 2.554245 10.707160 2.806352 4.190072 2.180883 5.009131 3.458968 4.683800 6.466528 1.095332 3.909770 2.166300 3.439000 7.436233 7.171727 8.795202 8.576315 9.303346 4.015391 2.526421 3.260347 4.892235 4.326503 5.611780 0.000000 4.659472 8.765586 4.698130 4.915258 3.446397 4.096080 2.174750 2.738563 5.106126 3.911868 1.097046 3.428963 2.169661 5.215192 6.371820 6.488224 7.459198 7.508053 4.958931 5.565103 5.048421 5.937174 5.138464 2.487787 5.006792 0.000000 2.792861 11.118586 5.457653 6.211097 3.939809 5.913495 3.454814 4.690630 7.185949 3.458414 2.173733 2.193682 1.093884 7.524930 8.349931 8.860491 9.579802 9.806197 2.589737 5.982735 5.853780 7.260386 6.316222 4.816053 4.348998 2.490240 0.000000 8.289237 4.558768 5.031824 4.241881 5.110912 2.767967 4.116849 2.746432 2.186874 6.419745 4.833121 6.894700 6.214937 1.095257 3.431493 2.154985 3.911604 3.422316 9.060942 6.086616 4.926040 4.554823 4.882364 2.184104 7.260014 4.548480 6.899204 0.000000 8.690431 4.634230 4.159903 2.646850 5.127253 2.752327 5.080851 4.072144 2.185748 6.406595 6.362438 7.458997 7.447863 3.434281 1.094854 3.914054 2.158210 3.424853 9.858688 4.579212 4.537985 2.229658 2.625683 4.627852 6.780307 6.673024 8.421194 4.350855 0.000000 10.750400 2.597470 7.120717 6.034960 7.448072 4.726842 6.531098 5.093007 3.472930 8.806853 7.258407 9.349675 8.659805 2.184290 3.913265 1.094063 3.433756 2.167141 11.526579 8.078521 6.995244 6.021033 6.545883 4.544352 9.588090 6.875442 9.306035 2.498954 5.007784 0.000000 11.047789 2.749399 6.515851 5.029400 7.443940 4.706719 7.165678 5.903941 3.465461 8.781409 8.344530 9.759052 9.571430 3.914971 2.177029 3.448040 1.098076 2.186069 12.150097 6.995222 6.705674 4.508604 5.081899 6.099683 9.212798 8.424854 10.473609 5.009649 2.479249 4.342171 0.000000 2.048430 14.149594 6.990906 8.188111 5.720896 8.501971 6.128516 7.585677 9.950959 4.431856 5.366362 3.329904 3.962587 10.588944 10.913604 11.982767 12.277457 12.767252 1.099948 6.959680 7.370008 9.098998 8.183314 8.057137 4.480131 6.055346 3.683576 10.091474 10.692888 12.563402 13.037035 0.000000 2.133316 13.153411 6.539171 7.667081 5.136605 7.685906 5.206648 6.596552 9.068380 4.096121 4.227390 2.776717 2.874202 9.502676 10.187240 10.880267 11.491714 11.805551 1.107588 6.787964 6.789003 8.618332 7.823246 6.894347 4.512950 4.754126 2.378910 8.871876 10.140784 11.347981 12.350627 1.804904 0.000000 2.133154 13.068492 6.560257 7.502981 5.133363 7.605900 5.199155 6.583140 8.987037 4.094925 4.225195 2.776094 2.876401 9.556598 9.977282 10.913868 11.290972 11.716663 1.107608 6.709423 7.088009 8.521499 7.399589 6.922774 4.516386 4.750639 2.386877 9.057458 9.828638 11.465701 12.073594 1.805023 1.809106 0.000000 12.711836 0.989369 8.347474 6.925937 9.122126 6.202019 8.576556 7.158649 4.738931 10.513648 9.597885 11.352017 10.942624 4.419618 3.942959 3.245679 2.544652 1.986574 13.698733 8.995071 8.381768 6.495246 7.129784 7.016809 11.073270 9.444904 11.742439 5.366671 4.650514 3.569264 2.390664 14.660740 13.754593 13.598719 0.000000 1.5256674 0.1314322 0.1229836 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= 213 213 213 213 213 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 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= 9048 LenP2D= 29425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.67D-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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.468191899445 -806.571332803987 -0.103140904541 -806.731099306202 -0.159766502215 -806.482976734508 0.248122571694 -806.739731944995 -0.256755210487 -806.767216915256 -0.027484970261 -806.767423266148 -0.000206350892 -806.767446235960 -0.000022969812 -806.767447802474 -0.000001566514 -806.767484274039 -0.000036471565 -806.767484403414 -0.000000129375 -806.767484433217 -0.000000029803 -806.767484526727 -0.000000093510 -806.767484533243 -0.000000006516 -806.767484533669 -0.000000000426 -806.767484533718 -0.000000000049 -806.767484533715 0.000000000003 -806.767484534 17 8.035623905261e+02 -4.435638122741e+03 1.547181870671e+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. 2.50893542e-01 1.01468964e-01 6.19090159e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010266611 0.006452158 -0.001880408 -0.026677772 -0.003371763 0.000292739 -0.002464898 0.007923027 -0.006600702 0.001754628 0.010260615 0.002052968 0.002738941 0.007358371 0.000475140 -0.017833437 0.008108215 -0.002372966 -0.009471724 -0.000763446 0.000499450 0.016898547 -0.009935838 -0.003580815 0.011139983 -0.002557925 -0.000620198 -0.006106349 -0.006545255 0.002733957 -0.000357596 -0.006519914 0.000999667 0.001100902 0.010646089 -0.004375383 0.002264044 -0.004220223 0.001553030 0.004099397 -0.005435341 -0.004106912 0.000931443 0.007352630 0.004048074 -0.001753870 -0.000582078 0.000197819 0.002085236 -0.000179233 -0.000809635 0.000722554 -0.002911739 -0.003654634 0.005343785 0.011798618 -0.004079844 0.000825203 -0.001711828 -0.000389387 -0.002180299 -0.000280841 0.001098931 0.000310977 -0.001683595 0.001393941 0.001055868 0.001411888 0.000492124 -0.004485686 -0.004082794 0.002106732 0.002469406 0.003946402 -0.001300469 -0.002398441 -0.003377010 0.001282837 0.005067244 -0.004791836 0.002011836 0.002344102 -0.000563042 -0.001743306 0.002055698 0.001975097 0.002406189 -0.003101226 -0.001828171 -0.002036815 -0.005628628 0.003472628 0.005892630 0.005723641 -0.005571520 0.002286345 0.002059981 -0.008866341 -0.002335539 0.001641586 -0.005217447 0.007659695 -0.000439851 0.000291443 0.000402906 0.026677772 0.005629480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.780796730990 -806.780868142849 -0.000071411859 -806.780867299280 0.000000843569 -806.780956465352 -0.000089166072 -806.780956457224 0.000000008128 -806.780956710600 -0.000000253375 -806.780956851274 -0.000000140674 -806.780956863714 -0.000000012440 -806.780956863997 -0.000000000283 -806.780956864032 -0.000000000035 -806.780956864039 -0.000000000007 -806.780956864 11 8.026883604090e+02 -4.403127294691e+03 1.531344600428e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793401 -18.790370 -9.967187 -9.960008 -9.949631 -9.910918 -9.909766 -9.909591 -9.907569 -9.907118 -9.905075 -9.903098 -9.902981 -9.902441 -9.901818 -9.898453 -9.898285 -9.895758 -9.893337 -0.970168 -0.965191 -0.787602 -0.776007 -0.738926 -0.698543 -0.689656 -0.679565 -0.657764 -0.654514 -0.620092 -0.579506 -0.561621 -0.552828 -0.535352 -0.522256 -0.493344 -0.475930 -0.467823 -0.451409 -0.427191 -0.411257 -0.409932 -0.409493 -0.404408 -0.386708 -0.384960 -0.377248 -0.375049 -0.361418 -0.356730 -0.347677 -0.339564 -0.338045 -0.331645 -0.322590 -0.318117 -0.298059 -0.295967 -0.287416 -0.282912 -0.279599 -0.272165 -0.235442 -0.227438 -0.215378 -0.202520 -0.162140 -0.065589 -0.038727 -0.032065 -0.008454 0.030449 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1.078881 1.091232 1.100296 1.116679 1.156802 1.174278 1.193042 1.213816 1.230111 1.235641 1.278076 1.293558 1.344170 1.356551 1.393439 1.443885 1.456029 1.467394 1.715483 1.786497 22.276968 22.399422 22.505215 22.513824 22.546767 22.574739 22.586814 22.608003 22.621800 22.679340 22.688685 22.708309 22.722968 22.746300 22.770140 22.801009 22.811397 41.516283 41.559787 29.116999 29.116529 15.957235 15.956869 15.958325 15.954320 15.954479 15.954260 15.954788 15.954638 15.954521 15.954422 15.953144 15.954722 15.954417 15.956996 15.956475 15.953209 15.953107 2.584188 2.540607 1.475857 1.530947 1.523898 1.552923 1.670159 1.598565 1.599089 1.669393 1.703654 1.469557 1.610594 1.535883 1.383387 1.660001 1.458641 1.556957 1.299221 1.250824 1.382384 1.173115 1.347468 1.413952 1.076766 1.234678 1.349140 1.196010 1.445757 1.253577 1.259979 1.521642 1.245020 1.253792 1.436630 1.196556 1.766902 1.735430 1.451876 1.655139 1.497521 1.576928 1.706236 1.452373 1.163807 1.220169 1.653108 1.534426 1.535449 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2.759065 2.928034 2.882745 2.700558 2.712363 2.920055 2.887186 2.727162 2.802168 2.791737 2.599642 2.833979 2.927951 2.899818 2.878347 2.662708 2.791467 2.761643 2.824102 2.885498 2.913521 2.889684 5.063823 5.379779 57.410148 57.406978 57.411075 57.390800 57.411186 57.407922 57.404552 57.402155 57.409097 57.407090 57.386070 57.392265 57.396623 57.399659 57.390808 57.387599 57.384875 105.845757 105.841645 8.026883604090D+02 PT1934.700S Wed Feb 7 19:02:49 2018 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.261213 -0.429529 -0.598640 -0.561435 0.394584 0.314197 0.332538 -0.559494 0.304944 -0.581290 -0.430140 0.339484 -0.409799 -0.374660 -0.365783 -0.370033 -0.424264 0.299855 -0.539666 0.225557 0.228790 0.233489 0.217531 0.254244 0.267251 0.238123 0.245687 0.252399 0.234929 0.255645 0.226970 0.242648 0.222250 0.222260 0.352570 0.00000 -9.91092 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85936 0.94561 0.90123 0.97564 1.14919 1.30326 0.17870 0.34741 0.47409 1.13231 0.85944 0.94898 0.89885 0.99918 1.17806 1.27548 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1.17438 0.81400 0.75012 0.56091 0.91216 0.90420 0.79511 0.03829 0.18643 0.22979 1.17434 0.81409 0.74788 0.54932 0.91798 0.89874 0.81283 0.06355 0.16699 0.22529 1.17432 0.81411 0.74206 0.54386 0.92334 0.88406 0.82852 0.14523 0.10943 0.24482 1.17447 0.81403 0.77552 0.32242 0.75821 0.92678 0.83880 -0.01539 -0.02033 0.14225 1.17435 0.81432 0.74830 0.68605 0.84320 0.83492 0.95705 0.15810 0.13557 0.18492 0.51365 0.26061 0.50861 0.26355 0.51384 0.26356 0.50921 0.26879 0.51722 0.25299 0.51231 0.22890 0.51646 0.25118 0.51590 0.24440 0.51724 0.24970 0.51846 0.24358 0.51159 0.23966 0.51379 0.26894 0.51315 0.24290 0.51178 0.26773 0.51170 0.26740 0.48514 0.16145 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266834 -0.432250 -0.600078 -0.559004 0.387334 0.329936 0.349531 -0.547239 0.330882 -0.575866 -0.432363 0.332443 -0.390787 -0.360650 -0.365383 -0.371005 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-0.000005863 -0.000007754 -0.000006566 -0.000010823 -0.000007128 0.000002285 -0.000007307 -0.000003137 -0.000004424 236.1806999999999 AuxInfo=1/0/N:19,4,3,14,15,11,16,17,13,8,10,9,6,7,5,18,12,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:35OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s5;s7;s1s10;s11s12;s9;s9;s14;s15;s2s16s17;s1;s3;s3;s4;s4;s8;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000252381 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,4,3,14,15,11,16,17,13,8,10,9,6,7,5,18,12,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:35OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s5;s7;s1s10;s11s12;s9;s9;s14;s15;s2s16s17;s1;s3;s3;s4;s4;s8;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2306.inp" -scrdir="/scratch/" chk=000252381-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 000252381 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000161 0.000037 0.003609 0.001209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.841981e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.3133912375 222 520 222 67 67 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 0 236.1806999999999 AuxInfo=1/0/N:19,4,3,14,15,11,16,17,13,8,10,9,6,7,5,18,12,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:35OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s5;s7;s1s10;s11s12;s9;s9;s14;s15;s2s16s17;s1;s3;s3;s4;s4;s8;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.228446 0.000000 4.944370 8.013058 0.000000 6.153199 6.649180 1.546406 0.000000 3.687559 8.682006 1.520919 2.548635 0.000000 6.525213 5.747450 2.551693 1.531595 2.938804 0.000000 4.242921 8.029821 2.526127 2.892405 1.433715 2.498118 0.000000 5.706868 6.580878 2.862625 2.492620 2.505754 1.377758 1.465038 0.000000 7.992048 4.266009 3.873951 2.601826 4.417806 1.481632 3.870217 2.509343 0.000000 2.383726 10.081875 2.562752 3.810556 1.402791 4.335514 2.456795 3.790632 5.816391 0.000000 3.758200 8.984463 3.826201 4.286849 2.452026 3.776653 1.417684 2.518353 5.016917 2.814826 0.000000 1.405107 10.847426 3.862363 4.955263 2.451150 5.176469 2.841539 4.306429 6.629313 1.420022 2.436409 0.000000 2.499342 10.356913 4.364307 5.155688 2.845989 4.959452 2.470734 3.817562 6.299458 2.459473 1.412013 1.416599 0.000000 8.708525 3.697503 4.970830 3.902185 5.301943 2.544349 4.476836 3.020843 1.429019 6.679084 5.385143 7.311960 6.759937 0.000000 8.922758 3.752677 4.486388 3.004805 5.305681 2.530715 4.999466 3.765985 1.424390 6.667457 6.213493 7.614029 7.425840 2.433165 0.000000 10.107823 2.404934 6.243832 5.061251 6.678801 3.837793 5.871416 4.409770 2.477074 8.064743 6.741803 8.710168 8.130735 1.404419 2.819450 0.000000 10.299143 2.481332 5.867660 4.406043 6.686495 3.832280 6.285833 4.957061 2.476393 8.059964 7.428518 8.971692 8.700213 2.816909 1.410312 2.450088 0.000000 10.833962 1.407120 6.624620 5.265564 7.277096 4.341806 6.652377 5.215340 2.860283 8.676496 7.655061 9.458105 9.009916 2.437784 2.442252 1.415155 1.414443 0.000000 1.464087 13.161612 6.270663 7.390271 4.901655 7.576083 5.149834 6.591092 9.001636 3.725305 4.300359 2.452677 2.889750 9.583281 10.014353 10.970380 11.356171 11.790324 0.000000 4.962462 8.755826 1.105493 2.189664 2.174283 3.503541 3.430225 3.905848 4.739687 2.710329 4.611093 4.118620 4.902745 5.939327 5.115558 7.153116 6.485520 7.389161 6.378826 0.000000 5.358814 8.001949 1.111219 2.169744 2.145494 2.872115 2.978691 3.176355 4.029317 3.076902 4.231469 4.315195 4.787988 4.949806 4.721313 6.191663 6.014267 6.650014 6.665841 1.778937 0.000000 7.054067 6.318169 2.172247 1.105470 3.484886 2.181640 3.918820 3.377418 2.723294 4.677858 5.331252 5.914387 6.193771 4.042553 2.725303 5.009060 4.018497 5.000495 8.347424 2.543373 2.432592 0.000000 6.202398 6.941795 2.185088 1.111763 2.901453 2.165522 3.253397 2.990377 3.088977 3.988841 4.515128 5.070554 5.297112 4.455158 3.220207 5.532259 4.593165 5.588865 7.413313 2.472150 3.084435 1.779688 0.000000 6.308572 6.333155 3.946210 3.504041 3.470573 2.149019 2.191822 1.097617 2.743753 4.642325 2.722583 4.909617 4.129750 2.733226 4.100120 4.044719 5.078523 5.054640 7.008093 4.999945 4.157871 4.300742 3.947470 0.000000 2.554245 10.707160 2.806352 4.190071 2.180882 5.009131 3.458968 4.683800 6.466528 1.095332 3.909770 2.166300 3.439000 7.436233 7.171726 8.795201 8.576314 9.303346 4.015391 2.526422 3.260347 4.892235 4.326503 5.611779 0.000000 4.659472 8.765586 4.698130 4.915258 3.446398 4.096080 2.174750 2.738562 5.106126 3.911868 1.097046 3.428963 2.169661 5.215192 6.371819 6.488223 7.459197 7.508052 4.958931 5.565104 5.048421 5.937174 5.138464 2.487786 5.006792 0.000000 2.792861 11.118586 5.457653 6.211096 3.939809 5.913494 3.454814 4.690629 7.185948 3.458413 2.173733 2.193682 1.093884 7.524930 8.349930 8.860490 9.579801 9.806196 2.589737 5.982735 5.853779 7.260386 6.316222 4.816053 4.348998 2.490240 0.000000 8.289238 4.558767 5.031824 4.241880 5.110912 2.767966 4.116849 2.746432 2.186874 6.419745 4.833121 6.894700 6.214937 1.095257 3.431492 2.154984 3.911603 3.422315 9.060942 6.086616 4.926040 4.554823 4.882364 2.184104 7.260014 4.548480 6.899203 0.000000 8.690430 4.634230 4.159903 2.646850 5.127254 2.752327 5.080850 4.072144 2.185748 6.406596 6.362438 7.458997 7.447862 3.434281 1.094854 3.914054 2.158211 3.424853 9.858688 4.579211 4.537985 2.229658 2.625682 4.627852 6.780307 6.673023 8.421193 4.350854 0.000000 10.750401 2.597470 7.120718 6.034961 7.448073 4.726843 6.531098 5.093008 3.472931 8.806854 7.258407 9.349676 8.659805 2.184290 3.913266 1.094064 3.433756 2.167141 11.526579 8.078521 6.995245 6.021033 6.545884 4.544352 9.588090 6.875442 9.306035 2.498954 5.007785 0.000000 11.047789 2.749398 6.515850 5.029400 7.443940 4.706719 7.165677 5.903941 3.465461 8.781409 8.344530 9.759052 9.571429 3.914971 2.177029 3.448040 1.098076 2.186069 12.150097 6.995221 6.705674 4.508603 5.081899 6.099683 9.212798 8.424853 10.473608 5.009649 2.479249 4.342171 0.000000 2.048430 14.149594 6.990905 8.188110 5.720895 8.501970 6.128516 7.585677 9.950959 4.431856 5.366362 3.329903 3.962587 10.588944 10.913603 11.982766 12.277456 12.767251 1.099948 6.959680 7.370007 9.098998 8.183314 8.057136 4.480131 6.055346 3.683576 10.091473 10.692887 12.563402 13.037034 0.000000 2.133316 13.153411 6.539171 7.667081 5.136605 7.685906 5.206649 6.596552 9.068380 4.096121 4.227390 2.776717 2.874203 9.502676 10.187240 10.880267 11.491714 11.805551 1.107587 6.787964 6.789003 8.618333 7.823247 6.894347 4.512950 4.754126 2.378910 8.871876 10.140784 11.347981 12.350627 1.804904 0.000000 2.133154 13.068491 6.560256 7.502980 5.133363 7.605900 5.199155 6.583140 8.987036 4.094924 4.225194 2.776094 2.876401 9.556598 9.977281 10.913867 11.290972 11.716662 1.107607 6.709423 7.088008 8.521499 7.399589 6.922774 4.516386 4.750639 2.386877 9.057458 9.828637 11.465701 12.073594 1.805023 1.809105 0.000000 12.711836 0.989369 8.347474 6.925937 9.122127 6.202020 8.576555 7.158650 4.738932 10.513649 9.597886 11.352018 10.942624 4.419618 3.942960 3.245680 2.544652 1.986575 13.698733 8.995072 8.381768 6.495246 7.129785 7.016809 11.073270 9.444903 11.742439 5.366671 4.650515 3.569264 2.390665 14.660740 13.754594 13.598719 0.000000 C17H16O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,4,3,14,15,11,16,17,13,8,10,9,6,7,5,18,12,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:35OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s6;s5;s7;s1s10;s11s12;s9;s9;s14;s15;s2s16s17;s1;s3;s3;s4;s4;s8;s10;s11;s13;s14;s15;s16;s17;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5256673 0.1314322 0.1229836 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= 9048 LenP2D= 29425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.67D-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= 212 212 212 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.502266783355 -806.604718647143 -0.102451863788 -806.746552770880 -0.141834123737 -806.755339211902 -0.008786441022 -806.779591463054 -0.024252251152 -806.780820521353 -0.001229058299 -806.780859454163 -0.000038932810 -806.780875707225 -0.000016253062 -806.780951101852 -0.000075394627 -806.780950162734 0.000000939117 -806.780951488289 -0.000001325555 -806.780951532224 -0.000000043935 -806.780951560927 -0.000000028703 -806.780951561497 -0.000000000570 -806.780951561548 -0.000000000050 -806.780951561568 -0.000000000020 -806.780951562 16 8.026883880445e+02 -4.403127387487e+03 1.531344656644e+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=311922988. 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= 1.04D-14 1.00D-09 XBig12= 1.44D+03 3.39D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.85D+02 4.29D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.24D+00 9.67D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 5.74D-04 1.61D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.60D-08 2.30D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.35D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.09D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.884 12.809 173.836 -1.968 -6.819 97.313 772.700 35.838 370.470 -6.559 -22.298 163.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2451.900S Wed Feb 7 19:13:09 2018 -18.79340 -18.79037 -9.96719 -9.96001 -9.94963 -9.91092 -9.90977 -9.90959 -9.90757 -9.90712 -9.90507 -9.90310 -9.90298 -9.90244 -9.90182 -9.89845 -9.89829 -9.89576 -9.89334 -0.97017 -0.96519 -0.78760 -0.77601 -0.73893 -0.69854 -0.68966 -0.67956 -0.65776 -0.65451 -0.62009 -0.57951 -0.56162 -0.55283 -0.53535 -0.52226 -0.49334 -0.47593 -0.46782 -0.45141 -0.42719 -0.41126 -0.40993 -0.40949 -0.40441 -0.38671 -0.38496 -0.37725 -0.37505 -0.36142 -0.35673 -0.34768 -0.33956 -0.33805 -0.33164 -0.32259 -0.31812 -0.29806 -0.29597 -0.28742 -0.28291 -0.27960 -0.27216 -0.23544 -0.22744 -0.21538 -0.20252 -0.16214 -0.06559 -0.03873 -0.03207 -0.00845 0.03045 0.03316 0.04590 0.08300 0.09017 0.09759 0.10166 0.10759 0.11044 0.11958 0.12727 0.14060 0.14733 0.14957 0.15466 0.15659 0.16883 0.16931 0.17090 0.17854 0.18375 0.18793 0.19320 0.19686 0.20886 0.21544 0.21855 0.22714 0.23213 0.24249 0.25544 0.26282 0.27303 0.27810 0.28282 0.28965 0.29322 0.29968 0.30249 0.31009 0.31479 0.32667 0.33111 0.33228 0.33843 0.34478 0.35005 0.35744 0.36694 0.36898 0.37908 0.38303 0.38690 0.38953 0.39483 0.39895 0.40247 0.41069 0.41541 0.41641 0.43100 0.43306 0.43763 0.44473 0.44983 0.45631 0.46230 0.47744 0.48726 0.49906 0.51238 0.51882 0.52801 0.54322 0.55159 0.56718 0.57479 0.58253 0.60366 0.60989 0.63140 0.63925 0.64507 0.66430 0.68583 0.69525 0.69869 0.71563 0.73596 0.74570 0.76247 0.77214 0.79174 0.79857 0.83068 0.85455 0.86503 0.87132 0.90738 0.91806 0.93436 0.94552 0.96076 0.96943 0.98431 1.00542 1.01729 1.02862 1.04428 1.04579 1.04753 1.06374 1.07888 1.09123 1.10029 1.11668 1.15681 1.17428 1.19305 1.21382 1.23011 1.23564 1.27808 1.29357 1.34417 1.35655 1.39344 1.44389 1.45603 1.46740 1.71548 1.78649 22.27697 22.39942 22.50522 22.51382 22.54677 22.57474 22.58681 22.60800 22.62180 22.67934 22.68869 22.70831 22.72297 22.74630 22.77014 22.80101 22.81140 41.51628 41.55979 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266829 -0.432251 -0.600124 -0.558998 0.387345 0.329933 0.349574 -0.547268 0.330884 -0.575878 -0.432368 0.332418 -0.390783 -0.360645 -0.365379 -0.371013 -0.409755 0.283231 -0.536781 0.225754 0.227845 0.222607 0.222006 0.229801 0.258790 0.232364 0.239701 0.233058 0.237964 0.248757 0.217267 0.243952 0.220493 0.220911 0.353414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.266829 -0.078837 -0.146525 -0.114385 0.387345 0.329933 0.349574 -0.317467 0.330884 -0.317088 -0.200004 0.332418 -0.151081 -0.127587 -0.127415 -0.122256 -0.192488 0.283231 0.148575 0.00000 -2.69182807e-01 2.01188392e-01 -3.66042352e-01 4.17883762e+02 1.28087922e+01 1.73836322e+02 -1.96789347e+00 -6.81942418e+00 9.73125340e+01 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