Gaussian 09 GINC-KIMIK2033 CBGUSER 000232966 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,14,9,11,7,8,5,6,3,4,12,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s7;s3s7;s2s4s8;s4;s1s6s11;s5;s6;s7;s8;s13;s14s17;s16;s15s19;s1;s9;s11;s13;s14;s16;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8283.inp" -scrdir="/scratch/" chk=000232966.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 000232966 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 12 12 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 12 21 10 32 4 5 9 10 11 6 13 12 14 8 9 15 10 16 22 12 23 17 24 18 25 20 27 19 26 18 28 29 20 30 31 33 34 35 1.3783 1.4482 1.376 0.9962 1.4346 1.4706 1.3896 1.4001 1.4482 1.4137 1.4144 1.4649 1.4117 1.4224 1.4169 1.4377 1.4236 1.4335 1.0905 1.3571 1.0858 1.3875 1.0916 1.3868 1.0926 1.3687 1.0883 1.3686 1.0918 1.4075 1.0896 1.0886 1.4308 1.088 1.0895 1.0981 1.0938 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|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 10 4 4 5 3 3 10 3 3 6 5 5 12 8 8 9 7 7 10 3 3 7 2 2 4 4 4 12 1 1 6 5 5 17 6 6 18 7 7 20 8 8 19 13 13 18 14 14 17 16 16 20 15 15 19 1 1 1 33 33 34 1 2 3 3 3 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 20 20 20 21 21 21 21 21 21 21 32 5 9 9 10 11 11 6 13 13 12 14 14 9 15 15 10 16 16 7 22 22 4 8 8 12 23 23 6 11 11 17 24 24 18 25 25 20 27 27 19 26 26 18 28 28 17 29 29 20 30 30 19 31 31 33 34 35 34 35 35 117.7381 111.2973 118.5279 119.7473 121.7248 118.291 120.5046 121.2045 120.17 121.555 118.275 118.3811 120.4104 121.2085 119.7977 118.3977 121.8046 117.6664 119.8412 122.4924 121.641 120.0584 118.3006 122.6166 114.5268 122.8566 119.6919 117.5989 122.7091 110.9511 126.3244 122.7244 120.9124 119.2567 119.8309 120.2216 118.8926 120.8858 120.5525 118.346 121.1015 120.2352 117.8378 121.9269 120.3556 120.1261 119.5182 119.825 120.4132 119.7618 120.237 121.1244 118.6386 120.7364 120.9022 118.3614 101.7276 110.3008 110.3185 110.9619 110.9676 112.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 21 21 12 12 12 32 32 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 10 10 3 3 13 13 3 3 6 6 5 5 14 14 5 5 12 12 9 9 15 15 8 8 15 15 8 8 9 9 7 7 16 16 7 7 10 10 4 4 23 23 5 5 24 24 6 6 25 25 7 7 27 27 8 8 26 26 13 13 28 28 16 16 30 30 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 12 12 21 21 21 10 10 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 18 18 18 18 20 20 20 20 6 11 33 34 35 4 8 10 11 10 11 6 13 6 13 7 22 7 22 2 8 2 8 12 23 12 23 12 14 12 14 17 24 17 24 1 11 1 11 18 25 18 25 10 16 10 16 3 22 3 22 20 27 20 27 2 4 2 4 19 26 19 26 1 6 1 6 18 28 18 28 17 29 17 29 19 31 19 31 20 30 20 30 14 29 14 29 15 31 15 31 179.9659 -0.0455 -179.9158 62.2855 -62.103 -0.0066 179.9958 179.9784 -0.0232 -0.0142 179.9841 -0.0022 -179.9942 179.9903 -0.0018 0.0048 -179.9972 -179.9875 0.0105 -179.9831 0.0143 0.0186 -179.9841 0.0249 -179.9598 -179.9768 0.0385 0.0251 -179.977 -179.9826 0.0153 179.9805 -0.0201 -0.0117 179.9877 179.9646 -0.0244 -0.0332 179.9778 -0.0075 179.9941 179.9903 -0.0081 -0.0053 179.9947 179.9955 -0.0044 0.0051 -179.9929 -179.9958 0.0062 0.0037 -179.996 -179.9954 0.0049 179.993 -0.0046 -0.007 179.9954 0.002 -179.9981 -179.9979 0.0019 -179.988 -0.0008 -0.0041 179.9831 0.0003 179.9993 -179.9992 -0.0001 -0.0042 179.9946 179.9941 -0.0071 -0.0005 179.9997 179.9992 -0.0006 0.0012 -179.9987 -179.9986 0.0015 0.0078 -179.991 -179.9912 0.01 -0.002 179.9978 179.9979 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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= 11935 NPrTT= 61908 LenC2= 10527 LenP2D= 34328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.30D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01054 0.01455 0.01533 0.01663 0.01701 0.01704 0.01725 0.01743 0.01759 0.01817 0.01916 0.01929 0.01951 0.01961 0.01978 0.01981 0.02009 0.02014 0.02031 0.02041 0.02066 0.02070 0.02089 0.02094 0.02119 0.02136 0.02175 0.02181 0.02223 0.02292 0.10001 0.10614 0.13594 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.17004 0.21964 0.22002 0.22401 0.22581 0.23413 0.23616 0.24418 0.24504 0.24684 0.25000 0.25000 0.25000 0.25000 0.25162 0.26932 0.33254 0.33922 0.34386 0.34513 0.34532 0.34551 0.34607 0.34655 0.34798 0.34866 0.34894 0.34983 0.35025 0.35077 0.35293 0.35546 0.37093 0.38242 0.38413 0.39083 0.39647 0.40068 0.40755 0.40980 0.41308 0.42263 0.43389 0.44225 0.45297 0.46437 0.46968 0.47623 0.48521 0.48926 0.49203 0.49644 0.50653 0.52356 RFO step: Lambda=-5.15228630D-05 EMin= 1.05430631D-02 1 2 3 0.00201724 0.00000409 0.00000000 0.00000354 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.64707 2.76689 2.65585 1.86427 2.74806 2.78982 2.66023 2.68578 2.74295 2.71520 2.69772 2.76021 2.69289 2.73644 2.68816 2.72029 2.69838 2.71560 2.06754 2.61224 2.07153 2.65286 2.06663 2.65038 2.06515 2.63313 2.07274 2.63457 2.06597 2.68635 2.07068 2.07023 2.71605 2.07068 2.07105 2.07778 2.09370 2.09368 2.05341 1.95365 2.06562 2.08113 2.13643 2.07566 2.09143 2.11610 2.09961 2.13199 2.05158 2.07814 2.10349 2.10155 2.08979 2.06809 2.12531 2.06365 2.08771 2.13183 2.12582 2.10442 2.05294 2.14541 2.00746 2.13032 2.11472 2.09183 2.07663 1.98661 2.17973 2.11685 2.12190 2.09099 2.07030 2.10367 2.06874 2.11078 2.11022 2.06787 2.10510 2.09998 2.06569 2.11751 2.09864 2.09141 2.09314 2.08710 2.09892 2.09717 2.10149 2.09985 2.08185 2.09889 2.10163 2.08267 1.83582 1.93877 1.93947 1.91509 1.91496 1.91813 -3.13968 0.00138 -3.14124 1.07110 -1.07018 -0.00042 3.14121 3.14154 0.00000 -0.00027 3.14137 -0.00021 3.14126 -3.14158 -0.00011 0.00019 -3.14060 3.14156 0.00076 -3.14120 0.00035 0.00033 -3.14129 -0.00008 3.14112 3.14156 -0.00042 0.00049 -3.14143 -3.14098 0.00029 3.14157 -0.00004 -0.00014 3.14143 3.14050 -0.00058 -0.00077 3.14134 -0.00023 3.14150 3.14103 -0.00042 0.00024 -3.14145 3.14149 -0.00020 -0.00018 3.14064 -3.14141 -0.00060 0.00009 -3.14109 3.14133 0.00015 3.14123 -0.00033 -0.00027 3.14136 0.00021 -3.14115 -3.14148 0.00035 -3.14064 0.00037 0.00133 -3.14084 -0.00005 3.14139 3.14156 -0.00019 0.00003 -3.14126 3.14148 0.00019 0.00002 -3.14147 3.14119 -0.00030 -0.00010 -3.14138 3.14125 -0.00003 0.00011 3.14140 -3.14133 -0.00004 -0.00001 3.14148 3.14127 -0.00043 0.00090 -0.00051 0.00093 0.00058 0.00009 -0.00084 -0.00006 0.00007 -0.00129 0.00012 -0.00037 -0.00064 0.00004 0.00030 -0.00041 -0.00085 -0.00124 -0.00082 -0.00016 0.00022 -0.00007 -0.00048 -0.00009 -0.00056 -0.00008 0.00010 -0.00016 -0.00003 -0.00001 -0.00069 -0.00013 -0.00018 -0.00120 -0.00015 -0.00020 0.00004 -0.00020 -0.00020 0.00041 -0.00053 0.00020 -0.00030 0.00010 -0.00028 -0.00003 0.00031 -0.00010 0.00030 -0.00019 -0.00017 -0.00031 0.00048 -0.00013 -0.00021 0.00034 -0.00020 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0.00130 -0.00110 -0.00019 0.00109 0.00174 -0.00284 0.00054 0.00237 -0.00291 -0.00021 -0.00114 0.00136 -0.00048 -0.00030 0.00078 -0.00001 -0.00330 0.00331 -0.00039 -0.00290 0.00328 0.00136 0.00044 0.00053 0.00009 -0.00005 -0.00221 0.00077 0.00094 -0.00126 -0.00240 -0.00024 -0.00042 -0.00047 0.00012 0.00011 0.00017 0.00016 0.00005 -0.00001 0.00001 -0.00006 -0.00008 0.00002 -0.00004 0.00007 -0.00021 -0.00015 -0.00020 -0.00014 -0.00015 -0.00062 -0.00016 -0.00063 -0.00019 -0.00007 -0.00012 -0.00001 0.00008 0.00012 0.00002 0.00006 0.00032 0.00015 0.00020 0.00004 -0.00001 -0.00006 0.00011 0.00006 0.00004 0.00014 0.00003 0.00013 -0.00002 -0.00012 -0.00001 -0.00011 -0.00007 -0.00005 -0.00008 -0.00006 0.00010 0.00005 0.00000 -0.00005 -0.00011 -0.00013 -0.00001 -0.00002 -0.00017 0.00002 0.00030 0.00048 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 0.00002 0.00006 0.00007 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00007 0.00005 2.64988 2.76495 2.65886 1.86537 2.74859 2.78626 2.66038 2.68607 2.73824 2.71617 2.69663 2.75713 2.69325 2.73815 2.68710 2.71741 2.69463 2.71302 2.06723 2.61371 2.07163 2.65198 2.06652 2.64926 2.06497 2.63402 2.07242 2.63513 2.06594 2.68471 2.07034 2.06979 2.71231 2.07036 2.07050 2.07787 2.09352 2.09350 2.05461 1.94849 2.06645 2.07979 2.13695 2.07453 2.09109 2.11757 2.09931 2.13319 2.05068 2.07751 2.10233 2.10334 2.08906 2.06711 2.12701 2.06250 2.08744 2.13324 2.12753 2.10324 2.05242 2.14328 2.00693 2.13297 2.11469 2.09701 2.07148 1.98852 2.17735 2.11731 2.12335 2.09175 2.06808 2.10496 2.06763 2.11059 2.11131 2.06961 2.10226 2.10052 2.06806 2.11460 2.09842 2.09026 2.09450 2.08662 2.09862 2.09795 2.10148 2.09655 2.08515 2.09850 2.09873 2.08595 1.83719 1.93920 1.94000 1.91518 1.91491 1.91591 -3.13892 0.00231 3.14068 1.06870 -1.07042 -0.00084 3.14073 -3.14152 0.00011 -0.00011 3.14153 -0.00016 3.14124 -3.14157 -0.00017 0.00011 -3.14058 3.14152 0.00083 -3.14141 0.00020 0.00014 -3.14144 -0.00023 3.14050 3.14141 -0.00105 0.00030 -3.14150 -3.14111 0.00028 -3.14153 0.00008 -0.00013 3.14149 3.14082 -0.00042 -0.00057 3.14138 -0.00024 3.14144 3.14114 -0.00036 0.00027 -3.14131 3.14151 -0.00007 -0.00019 3.14052 -3.14142 -0.00071 0.00002 -3.14114 3.14125 0.00009 3.14133 -0.00028 -0.00027 3.14130 0.00010 -3.14127 -3.14149 0.00033 -3.14081 0.00039 0.00163 -3.14036 -0.00006 3.14137 3.14151 -0.00024 0.00004 -3.14123 3.14154 0.00027 0.00001 -3.14146 3.14116 -0.00030 -0.00007 -3.14139 3.14130 -0.00003 0.00011 3.14138 -3.14133 -0.00005 0.00002 3.14148 3.14134 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001286 0.000288 0.008846 0.002019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.344428e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 12 21 10 32 4 5 9 10 11 6 13 12 14 8 9 15 10 16 22 12 23 17 24 18 25 20 27 19 26 18 28 29 20 30 31 33 34 35 1.4008 1.4642 1.4054 0.9865 1.4542 1.4763 1.4077 1.4213 1.4515 1.4368 1.4276 1.4606 1.425 1.4481 1.4225 1.4395 1.4279 1.437 1.0941 1.3823 1.0962 1.4038 1.0936 1.4025 1.0928 1.3934 1.0968 1.3942 1.0933 1.4216 1.0958 1.0955 1.4373 1.0958 1.096 1.0995 1.1079 1.1079 -DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0012|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 10 4 4 5 3 3 10 3 3 6 5 5 12 8 8 9 7 7 10 3 3 7 2 2 4 4 4 12 1 1 6 5 5 17 6 6 18 7 7 20 8 8 19 13 13 18 14 14 17 16 16 20 15 15 19 1 1 1 33 33 34 1 2 3 3 3 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 20 20 20 21 21 21 21 21 21 21 32 5 9 9 10 11 11 6 13 13 12 14 14 9 15 15 10 16 16 7 22 22 4 8 8 12 23 23 6 11 11 17 24 24 18 25 25 20 27 27 19 26 26 18 28 28 17 29 29 20 30 30 19 31 31 33 34 35 34 35 35 117.652 111.936 118.3513 119.2402 122.4084 118.9265 119.83 121.2435 120.2987 122.1542 117.5471 119.0689 120.5212 120.4099 119.736 118.4926 121.7714 118.2383 119.617 122.1446 121.8007 120.5745 117.6248 122.9231 115.0187 122.0582 121.1644 119.8532 118.9824 113.8243 124.8891 121.2866 121.5757 119.8049 118.6195 120.5312 118.5299 120.9388 120.9066 118.4801 120.6132 120.32 118.3555 121.3245 120.243 119.8288 119.9282 119.5818 120.259 120.1592 120.4062 120.3127 119.2811 120.2575 120.4146 119.328 105.1849 111.0832 111.1235 109.7266 109.7192 109.9006 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 12 12 12 32 32 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 10 10 3 3 13 13 3 3 6 6 5 5 14 14 5 5 12 12 9 9 15 15 8 8 15 15 8 8 9 9 7 7 16 16 7 7 10 10 4 4 23 23 5 5 24 24 6 6 25 25 7 7 27 27 8 8 26 26 13 13 28 28 16 16 30 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 12 12 21 21 21 10 10 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 18 18 18 18 20 20 20 6 11 33 34 35 4 8 10 11 10 11 6 13 6 13 7 22 7 22 2 8 2 8 12 23 12 23 12 14 12 14 17 24 17 24 1 11 1 11 18 25 18 25 10 16 10 16 3 22 3 22 20 27 20 27 2 4 2 4 19 26 19 26 1 6 1 6 18 28 18 28 17 29 17 29 19 31 19 31 20 30 20 30 14 29 14 29 15 31 15 -179.8905 0.0788 180.0201 61.3692 -61.3168 -0.0241 179.9779 -180.003 0.0 -0.0157 179.9874 -0.0121 179.9807 -179.999 -0.0063 0.011 -179.9432 179.9979 0.0437 -179.9778 0.0201 0.0192 -179.9829 -0.0048 179.9731 179.9983 -0.0238 0.028 -179.9906 -179.965 0.0164 -180.0011 -0.0022 -0.0082 179.9908 179.9374 -0.0331 -0.044 179.9855 -0.0134 179.9947 179.9677 -0.0242 0.0136 -179.9918 179.9939 -0.0115 -0.0101 179.9454 -179.9898 -0.0343 0.0052 -179.9711 179.9851 0.0088 179.979 -0.019 -0.0154 179.9865 0.0119 -179.9744 -179.9938 0.0199 -179.9456 0.0215 0.0763 -179.9566 -0.0031 179.9882 179.9979 -0.0108 0.0018 -179.9807 179.9935 0.011 0.0009 -179.9932 179.9768 -0.0174 -0.0057 -179.9877 179.9802 -0.0018 0.0065 179.989 -179.9848 -0.0023 -0.0008 179.9935 179.9814 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 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0.91668 0.93069 0.77441 -0.08738 -0.12210 0.21510 1.17428 0.81373 0.75152 0.46543 0.93868 0.89947 0.79767 -0.13378 -0.15058 0.21941 1.17431 0.81374 0.75346 0.43139 0.93402 0.91835 0.77351 -0.08650 -0.45371 0.20045 1.17425 0.81376 0.74956 0.45755 0.91881 0.92085 0.80522 -0.04417 -0.20043 0.22436 1.17425 0.81386 0.74044 0.59135 0.92092 0.94006 0.79422 0.33318 0.22521 0.25688 1.17433 0.81369 0.76525 0.35539 0.97209 0.76794 0.82680 0.21029 0.06112 0.21208 1.17417 0.81399 0.73202 0.54117 0.91526 0.92067 0.84986 0.30816 0.13003 0.32447 1.17438 0.81371 0.77045 0.32384 0.84486 0.89507 0.81738 0.12717 -0.08340 0.18818 1.17432 0.81396 0.75071 0.53887 0.94543 0.92562 0.76569 0.10592 0.09686 0.23995 1.17434 0.81396 0.75260 0.54385 0.93585 0.94391 0.75162 0.13808 0.10549 0.23347 1.17434 0.81396 0.75292 0.53598 0.92784 0.93878 0.76501 0.09806 0.21257 0.24999 1.17434 0.81398 0.75293 0.53337 0.91431 0.96177 0.75471 0.05001 0.19695 0.23453 1.17438 0.81406 0.75377 0.52717 0.92445 0.94411 0.75429 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260.20209999999986 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,14,9,11,7,8,5,6,3,4,12,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s7;s3s7;s2s4s8;s4;s1s6s11;s5;s6;s7;s8;s13;s14s17;s16;s15s19;s1;s9;s11;s13;s14;s16;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.263450 0.000000 4.288055 3.789209 0.000000 3.785441 2.483230 1.454208 0.000000 3.723005 4.999310 1.476309 2.516585 0.000000 2.397609 5.214698 2.526709 2.892032 1.436821 0.000000 6.551897 3.718725 2.473007 2.868315 3.837033 4.999494 0.000000 6.254999 2.389889 2.883228 2.492648 4.359045 5.211223 1.448062 0.000000 5.695757 4.232808 1.407732 2.469083 2.527622 3.825731 1.422511 2.482709 0.000000 4.969994 1.405413 2.476703 1.421254 3.814281 4.313280 2.468296 1.427921 2.829333 0.000000 2.467415 2.938617 2.514267 1.451509 2.877574 2.478192 4.319770 3.821656 3.793368 2.503370 0.000000 1.400769 4.320721 2.891298 2.468688 2.497449 1.460639 5.165218 4.961115 4.298364 3.766126 1.382337 0.000000 4.845885 6.294743 2.541794 3.841518 1.427573 2.449420 4.413109 5.280402 2.990605 5.016652 4.303835 3.786994 0.000000 2.748273 6.606443 3.834330 4.316901 2.484913 1.425015 6.287285 6.609595 5.011732 5.738153 3.770744 2.504256 2.821005 0.000000 7.972074 4.871178 3.794369 4.307630 5.027964 6.299719 1.439514 2.481510 2.500423 3.776834 5.759130 6.578707 5.316567 7.512121 0.000000 7.477483 2.787454 4.320003 3.814009 5.795994 6.618308 2.493736 1.437033 3.791314 2.507500 5.010746 6.252047 6.684912 8.026654 2.845002 0.000000 5.021671 7.470456 3.830795 4.987389 2.471330 2.828226 5.816767 6.647178 4.394302 6.266831 5.143565 4.288864 1.403832 2.440571 6.695063 8.063770 0.000000 4.150584 7.609122 4.343571 5.184177 2.867361 2.455270 6.632375 7.225332 5.243973 6.575662 4.932952 3.790267 2.449864 1.402520 7.685414 8.662363 1.421556 0.000000 8.702262 4.181549 5.150255 4.948537 6.600345 7.601260 2.857012 2.455917 4.279381 3.772730 6.252644 7.417025 7.269776 8.969539 2.454695 1.394156 8.673213 9.444561 0.000000 8.922079 5.055228 4.937594 5.150029 6.275015 7.464077 2.464602 2.847053 3.770671 4.274502 6.571024 7.559235 6.675656 8.742278 1.393391 2.457183 8.064245 9.008069 1.437270 0.000000 1.464176 5.107605 5.199839 4.327077 4.945827 3.750169 7.195168 6.612954 6.572865 5.213526 2.875603 2.451464 6.184275 4.211361 8.634612 7.654363 6.465022 5.613129 8.977340 9.416638 0.000000 6.327573 5.325812 2.178444 3.470087 2.772243 4.198867 2.159604 3.459867 1.094096 3.923101 4.688115 4.965883 2.670004 5.167791 2.699785 4.651145 4.015892 5.101510 4.893640 4.087670 7.348669 0.000000 2.721366 2.615626 3.506497 2.211929 3.973699 3.465734 4.963277 4.171849 4.676782 2.747099 1.096206 2.140327 5.399602 4.643297 6.378514 5.136949 6.206611 5.894732 6.476435 7.012702 2.525441 5.644392 0.000000 5.836896 6.534481 2.773216 4.212813 2.187680 3.447876 4.025173 5.130914 2.665267 5.169485 4.968038 4.678730 1.093612 3.914353 4.674703 6.455835 2.153478 3.431701 6.840587 6.065330 7.118703 1.979457 6.053265 0.000000 2.355958 7.013474 4.696017 4.923331 3.463404 2.170837 7.169005 7.338112 5.961283 6.322616 4.081117 2.702971 3.913659 1.092831 8.451922 8.720899 3.439890 2.176546 9.753142 9.633548 3.728629 6.203708 4.762303 5.007101 0.000000 7.550712 2.420006 4.946933 4.144495 6.396256 7.033024 3.474439 2.180048 4.659398 2.727209 5.112319 6.446667 7.424237 8.457794 3.938160 1.093264 8.767149 9.230732 2.173406 3.458324 7.515907 5.600097 5.001965 7.310909 9.046050 0.000000 8.410012 5.845817 4.126614 4.937324 5.131772 6.507205 2.186575 3.470361 2.722614 4.650964 6.366691 7.009975 5.117930 7.587990 1.096847 3.941836 6.424859 7.558818 3.455149 2.168223 9.216298 2.459855 7.103317 4.298831 8.594796 5.034961 0.000000 6.088343 8.436218 4.708568 5.962762 3.459123 3.923979 6.444167 7.419578 5.039453 7.180322 6.214422 5.384616 2.168344 3.432922 7.146586 8.803785 1.095756 2.185361 9.286319 8.537833 7.539872 4.451972 7.285984 2.472720 4.348001 9.578032 6.717549 0.000000 4.785334 8.651197 5.439091 6.251527 3.962869 3.449529 7.713444 8.320736 6.316001 7.652366 5.902532 4.673739 3.441320 2.171574 8.734208 9.757761 2.187652 1.095521 10.533955 10.070615 6.212985 6.111265 6.809930 4.331521 2.516429 10.319161 8.555958 2.518641 0.000000 9.635697 4.834417 6.223673 5.929536 7.681717 8.648028 3.952622 3.453051 5.375058 4.667994 7.170816 8.388486 8.365509 10.029185 3.438016 2.164816 9.768966 10.532149 1.095757 2.192482 9.810106 5.969380 7.287730 7.925743 10.787636 2.515605 4.349843 10.376758 11.622871 0.000000 9.980447 6.120824 5.914954 6.221888 7.189716 8.436635 3.460740 3.942869 4.662543 5.370426 7.651732 8.607193 7.450563 9.672231 2.165372 3.440530 8.810806 9.841602 2.193154 1.095952 10.504599 4.794979 8.108157 6.733725 10.598140 4.355062 2.506778 9.185651 10.881872 2.510004 0.000000 4.572864 0.986529 4.000990 2.561540 4.994246 4.931551 4.457111 3.245612 4.726456 1.996076 2.484600 3.826173 6.374499 6.254759 5.709704 3.771979 7.428229 7.381086 5.165650 5.997893 4.238136 5.811710 1.852735 6.771139 6.521313 3.369668 6.630643 8.450784 8.375438 5.815242 7.073996 0.000000 2.048439 6.183297 6.176862 5.393040 5.758780 4.444803 8.256514 7.708563 7.569639 6.312211 3.945260 3.327109 6.890852 4.592473 9.695595 8.752754 6.979961 5.955116 10.076840 10.504529 1.099512 8.289838 3.620013 7.885100 3.872397 8.597889 10.243269 8.016034 6.383803 10.907117 11.590249 5.290339 0.000000 2.130361 4.734033 5.250348 4.249597 5.179028 4.123228 7.064089 6.376197 6.565355 4.974724 2.869189 2.773675 6.470339 4.737225 8.488067 7.329798 6.867030 6.117047 8.669196 9.188258 1.107939 7.400995 2.333116 7.342301 4.358987 7.123126 9.129288 7.946337 6.772728 9.457135 10.277219 3.845861 1.805218 0.000000 2.130852 4.731365 5.251285 4.249264 5.180783 4.124783 7.064565 6.375726 6.566474 4.973598 2.867977 2.773912 6.472830 4.739347 8.488803 7.328883 6.869939 6.119795 8.668763 9.188563 1.107928 7.402860 2.329228 7.344838 4.360753 7.121403 9.130596 7.949572 6.775705 9.456402 10.277730 3.842341 1.805127 1.814029 0.000000 0.5589663 0.2110637 0.1533658 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= 231 231 231 231 231 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 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= 11935 NPrTT= 61908 LenC2= 10500 LenP2D= 34147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.17D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 231 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.444326024185 -881.538702209499 -0.094376185314 -881.677961732693 -0.139259523195 -881.396367128128 0.281594604565 -881.690275862178 -0.293908734050 -881.720751868508 -0.030476006330 -881.721099083528 -0.000347215020 -881.721154992430 -0.000055908902 -881.721159165037 -0.000004172607 -881.721317678555 -0.000158513519 -881.721318014895 -0.000000336340 -881.721317993101 0.000000021794 -881.721318233534 -0.000000240433 -881.721318267742 -0.000000034207 -881.721318268335 -0.000000000593 -881.721318268368 -0.000000000033 -881.721318268409 -0.000000000041 -881.721318268432 -0.000000000024 -881.721318268 18 8.781972312352e+02 -5.099917895592e+03 1.816587222186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57909587e-01 -6.69086339e-01 -5.91561298e-02 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007354767 -0.002221981 -0.000282626 0.004125916 -0.027352930 -0.001983986 0.011208989 0.003790443 0.000120182 0.006102158 -0.001172256 -0.000209593 -0.011802556 0.001836816 0.000315948 -0.005301560 -0.011293030 -0.000712363 -0.001211089 0.015419907 0.001121324 0.000896619 -0.009918611 -0.000731175 -0.007760956 0.007376636 0.000676015 -0.010930660 0.008139309 0.000733250 -0.021909081 0.001546075 0.000447856 0.019764951 0.017295752 0.000922589 -0.008643510 0.002537074 0.000297868 0.008261018 -0.010378699 -0.000857368 0.017689900 0.004439639 0.000054859 0.015686715 -0.015926937 -0.001388670 0.003113123 0.010916138 0.000734248 0.007977450 0.005481211 0.000282476 -0.014037942 0.010132355 0.000913493 -0.018565343 -0.003738267 0.000035500 0.013558920 0.004609585 0.000061218 -0.001957530 0.001771054 0.000122104 0.006361093 -0.007621919 -0.000620810 0.001188802 0.002290451 0.000151579 -0.000400183 -0.000012161 0.000012313 -0.000980541 -0.000976686 -0.000047139 0.000363969 0.005495645 0.000367027 0.000130275 0.004198393 0.000296180 0.004391425 0.001219969 0.000007785 -0.004296168 -0.002947690 -0.000131467 -0.002827969 0.003633346 0.000298643 -0.008333888 0.001853051 0.000259510 -0.000813300 -0.008459087 -0.000578256 -0.004284464 -0.005583666 -0.005704855 -0.004119351 -0.006378930 0.005016344 0.027352930 0.007459677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -881.729385125087 -881.729592240757 -0.000207115669 -881.729532964640 0.000059276116 -881.729606590835 -0.000073626195 -881.729608513679 -0.000001922844 -881.729769655622 -0.000161141943 -881.729769784536 -0.000000128914 -881.729769754299 0.000000030237 -881.729770246564 -0.000000492265 -881.729770260654 -0.000000014090 -881.729770261254 -0.000000000600 -881.729770261400 -0.000000000146 -881.729770261369 0.000000000031 -881.729770261398 -0.000000000029 -881.729770261 14 8.772897750559e+02 -5.067909174462e+03 1.801112439400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V -18.804800 -18.797740 -9.973081 -9.967380 -9.962066 -9.923830 -9.923544 -9.921227 -9.920578 -9.915342 -9.914012 -9.912529 -9.909056 -9.907360 -9.907165 -9.904826 -9.902954 -9.902219 -9.901595 -9.899066 -9.898162 -0.981340 -0.976620 -0.804907 -0.783784 -0.755501 -0.728340 -0.704158 -0.692344 -0.682038 -0.662212 -0.647384 -0.636899 -0.578563 -0.574321 -0.564428 -0.542008 -0.533718 -0.501428 -0.493044 -0.473403 -0.469716 -0.449632 -0.444003 -0.424583 -0.418482 -0.416240 -0.396323 -0.390869 -0.388164 -0.379985 -0.375777 -0.375724 -0.371549 -0.359927 -0.349812 -0.339537 -0.323590 -0.319291 -0.315830 -0.308543 -0.304783 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1.547769 2.436045 2.438963 1.564794 2.514077 2.305415 2.292149 2.507868 1.674231 2.394542 2.113299 1.595327 2.426894 2.781954 2.546550 2.507333 2.704232 2.842247 2.795491 2.944801 2.619232 2.531966 2.590316 2.512492 2.388749 2.750082 2.314637 2.730581 2.423306 2.426061 2.648273 2.874980 2.827340 2.741041 2.854931 2.726581 2.959900 2.866318 2.922889 2.855484 2.818883 2.498329 2.648480 2.791311 2.760059 2.744228 2.856124 2.829855 2.661273 2.960269 2.977824 2.726684 3.047809 2.946379 2.893507 3.027568 3.101894 3.073939 3.028433 2.855607 2.843452 2.935820 2.919732 2.889962 2.938012 5.043952 5.405978 57.412468 57.406950 57.408251 57.390714 57.409966 57.398087 57.401661 57.409582 57.413973 57.408091 57.402241 57.405759 57.403888 57.399288 57.403816 57.389288 57.381957 57.397600 57.377091 105.845708 105.841511 8.772897750559D+02 PT1146.300S 2017-12-15T02:06:05.000+01:00 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 C C H H H H H H H H H H H H H H -0.256763 -0.417401 0.294690 0.495958 0.174479 0.224190 0.540969 0.180227 -0.790364 -0.158985 -0.709789 0.128369 -0.357353 -0.393156 -0.469450 -0.386902 -0.270736 -0.240751 -0.242970 -0.242512 -0.533700 0.229721 0.181097 0.229023 0.281210 0.278543 0.249961 0.231582 0.234906 0.233068 0.228710 0.360258 0.246465 0.223715 0.223693 0.00000 -9.92383 -9.92354 -9.92123 -9.92058 -9.91534 -9.91401 -9.91253 -9.90906 -9.90736 -9.90717 -9.90483 -9.90295 -9.90222 -9.90160 -9.89907 -9.89816 -0.98134 -0.97662 -0.80491 -0.78378 -0.75550 -0.72834 -0.70416 -0.69234 -0.68204 -0.66221 -0.64738 -0.63690 -0.57856 -0.57432 -0.56443 -0.54201 -0.53372 -0.50143 -0.49304 -0.47340 -0.46972 -0.44963 -0.44400 -0.42458 -0.41848 -0.41624 -0.39632 -0.39087 -0.38816 -0.37998 -0.37578 -0.37572 -0.37155 -0.35993 -0.34981 -0.33954 -0.32359 -0.31929 -0.31583 -0.30854 -0.30478 -0.30199 -0.29283 -0.28876 -0.28398 -0.24845 -0.23777 -0.23158 -0.22597 -0.19528 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85937 0.94334 0.90282 1.13190 0.99550 1.30610 0.34266 0.17071 0.47618 1.13228 0.85947 0.94634 0.89656 1.14709 1.00204 1.31112 0.36351 0.24132 0.52394 1.17431 0.81371 0.74641 0.48991 0.91924 0.90457 0.78637 -0.08856 -0.25369 0.21352 1.17426 0.81379 0.74044 0.47869 0.90189 0.91162 0.81846 -0.09409 -0.47435 0.22804 1.17434 0.81373 0.74990 0.48593 0.90713 0.92134 0.77340 -0.10873 -0.12271 0.21686 1.17431 0.81377 0.75021 0.48311 0.93040 0.89512 0.79422 -0.15236 -0.15469 0.22314 1.17434 0.81377 0.75285 0.44585 0.93024 0.90800 0.77171 -0.09079 -0.44311 0.20245 1.17429 0.81379 0.74869 0.47342 0.91597 0.91144 0.80053 -0.05390 -0.21796 0.22659 1.17428 0.81388 0.74053 0.60243 0.91432 0.93603 0.78878 0.31680 0.22295 0.25904 1.17438 0.81373 0.76186 0.39863 0.96179 0.75449 0.82326 0.23047 0.05432 0.21674 1.17422 0.81400 0.73256 0.56181 0.90614 0.91686 0.83883 0.29881 0.13789 0.32501 1.17442 0.81375 0.76765 0.35850 0.83667 0.88605 0.81348 0.14236 -0.08696 0.19496 1.17435 0.81399 0.75030 0.55232 0.93853 0.91913 0.76245 0.11001 0.09513 0.24475 1.17437 0.81398 0.75238 0.55722 0.93006 0.93788 0.74834 0.13542 0.11062 0.23786 1.17437 0.81399 0.75179 0.55588 0.91926 0.93292 0.76153 0.09507 0.20528 0.25433 1.17437 0.81401 0.75255 0.55070 0.90714 0.95699 0.75022 0.05197 0.19451 0.23890 1.17441 0.81408 0.75376 0.53704 0.91529 0.93827 0.75085 -0.01309 0.14592 0.24540 1.17440 0.81413 0.75343 0.54115 0.93417 0.91909 0.75378 0.12336 -0.01832 0.24576 1.17441 0.81414 0.75322 0.53639 0.93998 0.90811 0.75600 0.13048 -0.02431 0.24996 1.17441 0.81413 0.75368 0.53459 0.93522 0.91425 0.75432 0.09407 0.01995 0.24870 1.17435 0.81430 0.74818 0.68926 0.98110 0.68983 0.96426 0.23183 0.05841 0.18206 0.51888 0.24993 0.51940 0.29439 0.51960 0.25195 0.51308 0.20692 0.51342 0.20925 0.51669 0.23872 0.51605 0.25613 0.51600 0.25268 0.51621 0.25590 0.51620 0.25809 0.48547 0.15271 0.51254 0.23904 0.51120 0.26692 0.51124 0.26707 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 C C H H H H H H H H H H H H H H -0.260882 -0.423672 0.294200 0.501268 0.188810 0.242783 0.534693 0.207154 -0.769024 -0.189658 -0.706129 0.099124 -0.360949 -0.398127 -0.464409 -0.391351 -0.261933 -0.240945 -0.238374 -0.243317 -0.533587 0.231194 0.186203 0.228451 0.279998 0.277327 0.244594 0.227815 0.231327 0.227890 0.225713 0.361815 0.248422 0.221876 0.221697 0.00000 6.96130802e-01 -6.30003748e-01 -5.75179159e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7694 -1.6013 -0.1462 2.3909 -111.6791 -95.5924 -129.6319 -9.1749 -1.0939 2.6958 0.6220 16.7087 -17.3307 -9.1749 -1.0939 2.6958 -33.3204 -41.6831 30.0496 38.9090 -0.0186 9.8208 -2.6733 -14.7958 6.4880 3.5544 -5814.1640 -2117.0920 -167.3464 -48.4034 33.5712 -142.3029 -43.1623 52.1892 -84.9611 -1276.8031 -1221.8410 -474.2191 -3.7480 2.0633 -21.5110 0 -881.7297703 4.317E-9 6.218E-4 0.4624726,12.4225141,-12.8849867,-6.8213195,-0.8132659,2.0042884 C01 [X(C19H14O2)] 0.6961308 -0.6300037 -0.0575179 @ 0.000197321 -0.001401517 -0.000067071 -0.000972962 -0.000805460 -0.000037430 0.001100750 0.000542158 0.000015968 0.001275394 -0.001250579 -0.000100508 -0.001126996 0.000347818 0.000050067 0.000250824 -0.001151325 -0.000090167 -0.000202163 0.001419163 0.000098020 -0.000125528 -0.001769810 -0.000119123 -0.000428012 -0.000627749 -0.000031278 -0.000671028 0.002479286 0.000175867 -0.001827212 0.000532530 0.000053017 -0.000350096 0.001708152 0.000102391 0.000514638 -0.000458284 -0.000038643 -0.000048486 0.000960431 0.000067433 0.000981880 -0.000575783 -0.000054423 0.001019978 0.000378043 0.000006147 0.000188660 -0.000329669 -0.000020217 -0.000386496 -0.000038990 0.000009884 -0.000113886 0.001426283 0.000102258 -0.000645832 -0.001312139 -0.000084064 0.000264666 0.000645606 0.000016225 0.000019045 -0.000164295 -0.000011121 0.000557359 0.000002147 0.000004880 0.000181623 0.000075551 0.000009339 -0.000085113 0.000024167 0.000006559 -0.000292809 0.000039684 0.000000685 -0.000288151 -0.000123815 -0.000001374 -0.000151130 -0.000110786 0.000000561 -0.000148783 -0.000106837 -0.000000546 0.000279801 -0.000288586 -0.000029397 0.000362793 0.000159915 0.000005562 0.000645124 -0.000075005 -0.000028742 -0.000003687 -0.000138897 -0.000010575 0.000009421 -0.000016381 0.000234617 0.000019091 0.000004971 -0.000234799 260.20209999999986 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,14,9,11,7,8,5,6,3,4,12,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s7;s3s7;s2s4s8;s4;s1s6s11;s5;s6;s7;s8;s13;s14s17;s16;s15s19;s1;s9;s11;s13;s14;s16;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000232966 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,14,9,11,7,8,5,6,3,4,12,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s7;s3s7;s2s4s8;s4;s1s6s11;s5;s6;s7;s8;s13;s14s17;s16;s15s19;s1;s9;s11;s13;s14;s16;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8696.inp" -scrdir="/scratch/" chk=000232966-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 000232966 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 12 12 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 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 0 0 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 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| 0.002467 0.000621 0.009617 0.002895 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.780329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.7771843033 238 560 238 72 72 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 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,14,9,11,7,8,5,6,3,4,12,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s7;s3s7;s2s4s8;s4;s1s6s11;s5;s6;s7;s8;s13;s14s17;s16;s15s19;s1;s9;s11;s13;s14;s16;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.263450 0.000000 4.288054 3.789210 0.000000 3.785441 2.483230 1.454208 0.000000 3.723005 4.999311 1.476309 2.516585 0.000000 2.397608 5.214699 2.526709 2.892032 1.436822 0.000000 6.551897 3.718726 2.473007 2.868314 3.837033 4.999494 0.000000 6.254998 2.389889 2.883228 2.492647 4.359045 5.211223 1.448062 0.000000 5.695757 4.232808 1.407732 2.469082 2.527622 3.825731 1.422511 2.482709 0.000000 4.969994 1.405414 2.476702 1.421254 3.814281 4.313280 2.468296 1.427921 2.829332 0.000000 2.467414 2.938617 2.514268 1.451510 2.877575 2.478192 4.319770 3.821656 3.793368 2.503370 0.000000 1.400768 4.320722 2.891299 2.468688 2.497450 1.460639 5.165218 4.961115 4.298364 3.766126 1.382337 0.000000 4.845884 6.294743 2.541794 3.841518 1.427573 2.449421 4.413109 5.280402 2.990605 5.016651 4.303835 3.786994 0.000000 2.748273 6.606444 3.834330 4.316902 2.484913 1.425015 6.287285 6.609595 5.011733 5.738153 3.770744 2.504256 2.821006 0.000000 7.972074 4.871178 3.794370 4.307629 5.027965 6.299720 1.439514 2.481511 2.500424 3.776835 5.759131 6.578708 5.316567 7.512122 0.000000 7.477483 2.787455 4.320003 3.814009 5.795994 6.618309 2.493736 1.437033 3.791314 2.507501 5.010747 6.252048 6.684912 8.026654 2.845002 0.000000 5.021671 7.470457 3.830795 4.987389 2.471330 2.828226 5.816767 6.647178 4.394302 6.266831 5.143566 4.288865 1.403832 2.440572 6.695063 8.063770 0.000000 4.150584 7.609122 4.343570 5.184176 2.867360 2.455270 6.632375 7.225331 5.243973 6.575661 4.932952 3.790267 2.449864 1.402520 7.685414 8.662363 1.421557 0.000000 8.702262 4.181549 5.150254 4.948537 6.600345 7.601261 2.857012 2.455917 4.279380 3.772730 6.252645 7.417026 7.269776 8.969539 2.454695 1.394155 8.673213 9.444561 0.000000 8.922079 5.055227 4.937594 5.150028 6.275015 7.464078 2.464602 2.847053 3.770670 4.274501 6.571024 7.559235 6.675656 8.742278 1.393390 2.457182 8.064244 9.008069 1.437270 0.000000 1.464176 5.107605 5.199839 4.327078 4.945827 3.750168 7.195168 6.612953 6.572865 5.213526 2.875602 2.451463 6.184274 4.211360 8.634613 7.654363 6.465022 5.613128 8.977339 9.416637 0.000000 6.327572 5.325813 2.178444 3.470087 2.772243 4.198867 2.159605 3.459868 1.094096 3.923101 4.688116 4.965884 2.670004 5.167791 2.699786 4.651145 4.015891 5.101510 4.893640 4.087670 7.348669 0.000000 2.721366 2.615626 3.506497 2.211930 3.973700 3.465735 4.963277 4.171849 4.676783 2.747099 1.096207 2.140328 5.399602 4.643297 6.378515 5.136949 6.206611 5.894732 6.476435 7.012702 2.525441 5.644392 0.000000 5.836895 6.534482 2.773216 4.212812 2.187680 3.447876 4.025173 5.130914 2.665267 5.169485 4.968038 4.678730 1.093611 3.914353 4.674703 6.455835 2.153478 3.431700 6.840587 6.065330 7.118702 1.979457 6.053265 0.000000 2.355958 7.013475 4.696017 4.923332 3.463404 2.170837 7.169005 7.338111 5.961283 6.322616 4.081117 2.702971 3.913659 1.092831 8.451923 8.720899 3.439891 2.176546 9.753142 9.633548 3.728629 6.203708 4.762304 5.007100 0.000000 7.550712 2.420007 4.946934 4.144495 6.396256 7.033025 3.474439 2.180048 4.659398 2.727210 5.112319 6.446668 7.424237 8.457795 3.938160 1.093265 8.767149 9.230732 2.173406 3.458323 7.515907 5.600098 5.001965 7.310909 9.046050 0.000000 8.410012 5.845817 4.126614 4.937323 5.131772 6.507206 2.186575 3.470361 2.722614 4.650964 6.366692 7.009975 5.117930 7.587990 1.096847 3.941836 6.424858 7.558818 3.455149 2.168223 9.216298 2.459855 7.103318 4.298831 8.594796 5.034961 0.000000 6.088343 8.436219 4.708567 5.962762 3.459123 3.923979 6.444167 7.419577 5.039453 7.180322 6.214422 5.384616 2.168344 3.432922 7.146586 8.803785 1.095756 2.185361 9.286319 8.537833 7.539871 4.451972 7.285984 2.472720 4.348000 9.578033 6.717549 0.000000 4.785333 8.651198 5.439091 6.251527 3.962869 3.449529 7.713444 8.320736 6.316002 7.652366 5.902532 4.673739 3.441320 2.171574 8.734208 9.757761 2.187653 1.095521 10.533955 10.070615 6.212984 6.111265 6.809930 4.331521 2.516428 10.319162 8.555958 2.518641 0.000000 9.635696 4.834416 6.223673 5.929535 7.681716 8.648028 3.952622 3.453051 5.375058 4.667994 7.170816 8.388486 8.365508 10.029185 3.438016 2.164815 9.768966 10.532149 1.095757 2.192482 9.810105 5.969380 7.287730 7.925743 10.787636 2.515605 4.349843 10.376758 11.622871 0.000000 9.980447 6.120824 5.914953 6.221887 7.189716 8.436635 3.460739 3.942869 4.662543 5.370425 7.651732 8.607193 7.450563 9.672231 2.165371 3.440529 8.810805 9.841602 2.193154 1.095952 10.504598 4.794979 8.108157 6.733724 10.598140 4.355062 2.506778 9.185651 10.881872 2.510004 0.000000 4.572864 0.986529 4.000990 2.561540 4.994246 4.931551 4.457111 3.245611 4.726455 1.996076 2.484600 3.826173 6.374498 6.254759 5.709704 3.771979 7.428229 7.381085 5.165650 5.997892 4.238136 5.811710 1.852735 6.771138 6.521313 3.369669 6.630643 8.450784 8.375438 5.815241 7.073995 0.000000 2.048440 6.183297 6.176863 5.393040 5.758780 4.444802 8.256514 7.708563 7.569639 6.312211 3.945260 3.327109 6.890852 4.592473 9.695596 8.752754 6.979962 5.955116 10.076840 10.504528 1.099512 8.289838 3.620014 7.885100 3.872397 8.597889 10.243269 8.016034 6.383803 10.907117 11.590249 5.290339 0.000000 2.130361 4.734034 5.250348 4.249598 5.179029 4.123227 7.064090 6.376197 6.565355 4.974724 2.869189 2.773675 6.470339 4.737225 8.488068 7.329798 6.867030 6.117047 8.669196 9.188258 1.107939 7.400995 2.333116 7.342301 4.358987 7.123127 9.129288 7.946336 6.772727 9.457135 10.277219 3.845862 1.805218 0.000000 2.130852 4.731365 5.251285 4.249264 5.180783 4.124782 7.064565 6.375726 6.566474 4.973598 2.867976 2.773912 6.472829 4.739346 8.488803 7.328883 6.869939 6.119794 8.668763 9.188563 1.107928 7.402859 2.329228 7.344837 4.360753 7.121404 9.130596 7.949572 6.775704 9.456401 10.277729 3.842341 1.805127 1.814028 0.000000 C19H14O2 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 0 260.20209999999986 AuxInfo=1/0/N:21,20,19,17,18,15,16,13,14,9,11,7,8,5,6,3,4,12,10,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s5;;s7;s3s7;s2s4s8;s4;s1s6s11;s5;s6;s7;s8;s13;s14s17;s16;s15s19;s1;s9;s11;s13;s14;s16;s15;s17;s18;s19;s20;s2;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5589663 0.2110637 0.1533658 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= 11935 NPrTT= 61908 LenC2= 10500 LenP2D= 34147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.17D-05 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 231 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -881.470161802304 -881.551925016535 -0.081763214231 -881.680391572960 -0.128466556425 -881.341885895664 0.338505677296 -881.691804083784 -0.349918188120 -881.729029257774 -0.037225173990 -881.729471889322 -0.000442631548 -881.729536426916 -0.000064537594 -881.729542965280 -0.000006538364 -881.729755804004 -0.000212838724 -881.729755753399 0.000000050605 -881.729756139663 -0.000000386264 -881.729756340291 -0.000000200628 -881.729756401338 -0.000000061046 -881.729756402579 -0.000000001241 -881.729756402772 -0.000000000193 -881.729756402793 -0.000000000021 -881.729756402820 -0.000000000027 -881.729756403 18 8.772898795405e+02 -5.067909383372e+03 1.801112563125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295761. 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= 28441 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= 1.20D-14 1.00D-09 XBig12= 1.50D+03 2.30D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.98D+02 3.29D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.92D+00 1.26D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 9.46D-04 2.04D-03. 87 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.88D-07 3.64D-05. 18 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.24D-11 6.35D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.74D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.201 -8.971 248.372 -0.021 -0.028 84.748 857.579 -33.878 551.569 -0.085 -0.115 130.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3145.400S 2017-12-15T02:19:33.000+01:00 -18.80480 -18.79774 -9.97307 -9.96738 -9.96207 -9.92383 -9.92355 -9.92123 -9.92058 -9.91534 -9.91401 -9.91253 -9.90906 -9.90736 -9.90716 -9.90483 -9.90295 -9.90222 -9.90159 -9.89907 -9.89816 -0.98134 -0.97662 -0.80491 -0.78378 -0.75550 -0.72834 -0.70416 -0.69234 -0.68204 -0.66221 -0.64738 -0.63690 -0.57856 -0.57432 -0.56443 -0.54201 -0.53372 -0.50143 -0.49304 -0.47340 -0.46971 -0.44963 -0.44400 -0.42458 -0.41848 -0.41624 -0.39632 -0.39087 -0.38816 -0.37998 -0.37577 -0.37572 -0.37155 -0.35993 -0.34981 -0.33954 -0.32359 -0.31929 -0.31583 -0.30854 -0.30478 -0.30199 -0.29283 -0.28876 -0.28398 -0.24845 -0.23777 -0.23158 -0.22598 -0.19528 -0.16631 -0.08009 -0.06433 -0.03907 -0.01990 0.00545 0.01421 0.02595 0.03744 0.06433 0.07953 0.09366 0.10461 0.11144 0.11956 0.12117 0.13048 0.13647 0.13936 0.14785 0.14966 0.15637 0.16377 0.16391 0.17073 0.18189 0.19609 0.20516 0.21179 0.21647 0.22059 0.22382 0.22619 0.22950 0.23743 0.24350 0.25812 0.25946 0.26235 0.27436 0.27777 0.27805 0.28867 0.29209 0.30151 0.30502 0.30861 0.31628 0.31890 0.32210 0.33525 0.34203 0.34440 0.34754 0.34820 0.36090 0.36446 0.36813 0.37397 0.38071 0.38467 0.38641 0.38732 0.39362 0.39442 0.39930 0.40552 0.40941 0.41184 0.42079 0.43015 0.43469 0.44247 0.44648 0.45469 0.46806 0.48636 0.49344 0.49568 0.49945 0.50857 0.51391 0.53774 0.54030 0.55401 0.56697 0.57001 0.58215 0.59011 0.60338 0.61975 0.62100 0.63278 0.64191 0.65593 0.66852 0.67747 0.70720 0.71352 0.73193 0.74102 0.74204 0.75987 0.79701 0.79938 0.83771 0.85966 0.86748 0.87178 0.90019 0.91709 0.92373 0.93425 0.96113 0.97270 0.97656 0.98790 1.00520 1.01278 1.02586 1.04007 1.05140 1.06606 1.07340 1.08394 1.10447 1.11051 1.15591 1.15806 1.17461 1.18540 1.19374 1.21172 1.24587 1.25723 1.26808 1.27864 1.31278 1.33203 1.33565 1.40066 1.44788 1.47530 1.52708 1.72591 1.79855 22.23647 22.43839 22.47937 22.50403 22.52908 22.57667 22.57956 22.60877 22.62305 22.64903 22.68398 22.69546 22.72361 22.75471 22.76235 22.77614 22.79469 22.80039 22.82763 41.51715 41.55388 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 C C H H H H H H H H H H H H H H -0.260909 -0.423697 0.294163 0.501245 0.188823 0.242906 0.534634 0.207181 -0.769027 -0.189598 -0.706340 0.099275 -0.360979 -0.398149 -0.464395 -0.391361 -0.261959 -0.240921 -0.238351 -0.243339 -0.533585 0.231204 0.186241 0.228464 0.279995 0.277321 0.244604 0.227829 0.231316 0.227880 0.225725 0.361817 0.248421 0.221876 0.221693 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.260909 -0.061880 0.294163 0.501245 0.188823 0.242906 0.534634 0.207181 -0.537823 -0.189598 -0.520100 0.099275 -0.132515 -0.118154 -0.219791 -0.114040 -0.034129 -0.009605 -0.010471 -0.017614 0.158404 0.00000 7.00246951e-01 6.28183457e-01 2.07372975e-03 4.04201201e+02 -8.97051486e+00 2.48372455e+02 -2.09365119e-02 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