Gaussian 09 GINC-KIMIK2024 CBGUSER 000275640 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30947.inp" -scrdir="/scratch/" chk=000275640.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 000275640 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 3 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 8 19 8 4 5 6 7 5 8 20 21 22 9 11 10 12 13 23 14 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32 33 34 35 1.3841 1.4519 1.2062 1.5415 1.5213 1.4975 1.499 1.5172 1.4888 1.1023 1.093 1.0888 1.4025 1.4021 1.4021 1.4024 1.397 1.0914 1.3976 1.0884 1.3977 1.0883 1.3973 1.0896 1.3989 1.0886 1.3986 1.0888 1.3985 1.0887 1.3988 1.0889 1.0882 1.0883 1.0949 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 5 6 3 3 5 5 8 3 3 4 4 21 3 3 9 3 3 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 33 33 34 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 6 7 6 7 7 8 20 8 20 20 21 22 21 22 22 9 11 11 10 12 12 2 4 4 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 33 34 35 34 35 35 116.464 120.1699 117.3081 119.7867 119.2305 111.8365 120.5645 117.3946 118.9789 119.1373 112.0115 119.3004 120.0652 118.631 119.0464 110.8723 120.149 119.8084 120.0241 119.9207 120.0395 120.0315 121.6055 108.0602 130.3148 119.8506 119.8647 120.2834 119.8319 120.024 120.1434 119.8265 120.0549 120.1185 119.8358 119.9504 120.2133 120.1798 119.8533 119.9668 120.1853 119.8412 119.9734 120.1868 119.8345 119.9787 120.1852 119.8378 119.9769 119.932 120.0379 120.0301 119.9296 120.0386 120.0317 109.904 102.7076 109.2226 111.9883 110.6042 112.1116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 8 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 8 8 20 20 3 3 5 5 20 20 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 2 4 33 34 35 8 20 8 20 21 22 21 22 9 11 9 11 9 11 10 12 10 12 10 12 21 22 21 22 1 2 1 2 1 2 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32 0.9748 179.5271 -55.4332 -174.7639 66.0746 -1.0556 141.7223 -142.7156 0.0622 1.041 -141.796 145.2764 2.4393 -56.0127 125.5509 -125.7695 55.7941 87.5603 -90.8761 -124.9431 56.1058 -56.5271 124.5219 90.3493 -88.6017 -0.8895 139.2412 -143.9465 -3.8159 96.1672 -85.4499 166.0566 -15.5604 -48.4317 129.9513 -178.4961 1.8993 -0.0631 -179.6677 178.5485 -1.4329 0.1101 -179.8713 -179.2146 0.4907 -0.2635 179.4418 179.2372 -0.5155 0.2873 -179.4653 0.0157 -179.9984 179.6186 -0.3955 0.053 179.9529 -179.652 0.248 -0.1099 179.8579 179.8715 -0.1607 -0.1006 -179.988 179.6514 -0.236 -0.0153 -179.9551 179.9988 0.0591 0.1335 179.9971 -179.7663 0.0973 0.0626 -179.9976 -179.9051 0.0346 -0.1096 -179.9732 179.7776 -0.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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= 9850 LenP2D= 32399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.34D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00193 0.00719 0.01002 0.01550 0.01620 0.01928 0.01936 0.02028 0.02074 0.02090 0.02091 0.02097 0.02104 0.02106 0.02110 0.02110 0.02111 0.02114 0.02115 0.02116 0.02118 0.02121 0.02165 0.02457 0.02490 0.03125 0.03801 0.03974 0.04688 0.08793 0.09883 0.10219 0.10634 0.11260 0.15659 0.15977 0.15995 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16017 0.16032 0.16055 0.16142 0.16577 0.18150 0.19624 0.21992 0.21995 0.22003 0.22063 0.23064 0.23466 0.23879 0.24422 0.24652 0.25118 0.25377 0.25814 0.27308 0.29889 0.32457 0.33259 0.33432 0.34039 0.34272 0.34309 0.34466 0.34552 0.34723 0.34876 0.34941 0.34947 0.34955 0.34966 0.34992 0.35005 0.35018 0.35060 0.35734 0.38937 0.41665 0.41680 0.41722 0.41898 0.44980 0.45342 0.45542 0.45667 0.45815 0.46062 0.46077 0.47198 0.50082 0.89171 RFO step: Lambda=-1.04343017D-07. 1 2 0.00145401 0.00000085 0.00000044 0.00000005 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 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 2.65323 2.80127 2.36879 2.96411 2.88233 2.86847 2.87279 2.90404 2.81042 2.06445 2.06810 2.06666 2.68156 2.67456 2.68108 2.67748 2.66593 2.07226 2.66731 2.07224 2.67036 2.07093 2.67156 2.07220 2.67400 2.07116 2.67425 2.07101 2.67017 2.07091 2.67078 2.07100 2.07084 2.07070 2.08473 2.07703 2.08441 2.01070 2.08890 2.01971 2.09338 2.05646 1.98542 2.09585 2.01913 2.06365 2.06475 2.00004 2.05773 2.06476 2.00761 2.04232 2.02304 2.08714 2.12181 2.07329 2.08087 2.12737 2.07409 2.14360 1.92228 2.21730 2.10636 2.08577 2.09103 2.10600 2.08206 2.09511 2.10621 2.08691 2.09005 2.10508 2.08744 2.09066 2.09684 2.09209 2.09426 2.09695 2.09205 2.09419 2.09746 2.09130 2.09442 2.09758 2.09098 2.09463 2.08620 2.09842 2.09857 2.08666 2.09804 2.09848 1.92521 1.82956 1.92448 1.93974 1.90248 1.94181 -0.00049 -3.13673 -1.04918 -3.13864 1.05302 -0.04492 2.47407 -2.52539 -0.00640 0.06925 -2.51130 2.61863 0.03808 -1.36985 1.81922 -2.58850 0.60057 1.12277 -1.97135 -2.41257 0.77390 -1.23359 1.95288 1.35119 -1.74552 -0.00566 2.45884 -2.54796 -0.08346 2.17581 -0.96015 -2.91336 0.23387 -0.34957 2.79766 -3.10250 0.03320 -0.00706 3.12864 3.09785 -0.05078 0.00336 3.13792 -3.10302 0.03443 -0.00493 3.13252 3.10190 -0.04299 0.00503 -3.13987 0.00674 -3.13725 -3.12894 0.01026 0.00280 -3.13974 -3.13462 0.00602 0.00066 3.13768 -3.13388 0.00314 -0.00300 3.13897 -3.14128 0.00068 -0.00260 3.14048 3.14139 0.00129 -0.00068 -3.14064 -3.14132 0.00190 -0.00107 3.13903 -3.13808 0.00202 0.00078 3.14074 -3.14119 -0.00123 -0.00006 -0.00002 0.00001 0.00007 0.00004 0.00003 0.00003 0.00002 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00004 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00001 -0.00013 0.00021 -0.00008 0.00001 -0.00005 -0.00008 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 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-0.00184 -0.00196 -0.00139 -0.00151 -0.00020 -0.00007 -0.00011 0.00002 0.00021 0.00025 0.00012 0.00015 -0.00010 0.00002 -0.00018 -0.00007 -0.00003 -0.00002 0.00006 0.00007 0.00003 0.00000 -0.00010 -0.00013 0.00017 0.00010 0.00006 -0.00002 -0.00004 0.00005 -0.00008 0.00001 0.00008 0.00009 0.00007 0.00007 0.00005 -0.00003 0.00007 0.00000 -0.00003 -0.00017 0.00005 -0.00009 -0.00004 0.00003 -0.00013 -0.00006 -0.00010 0.00004 -0.00010 0.00003 2.65299 2.80122 2.36872 2.96466 2.88239 2.86855 2.87280 2.90392 2.81056 2.06442 2.06809 2.06669 2.68161 2.67457 2.68110 2.67751 2.66593 2.07223 2.66735 2.07223 2.67041 2.07089 2.67155 2.07219 2.67406 2.07117 2.67423 2.07100 2.67013 2.07090 2.67080 2.07100 2.07084 2.07070 2.08472 2.07703 2.08441 2.01082 2.08875 2.01957 2.09355 2.05635 1.98561 2.09534 2.01920 2.06333 2.06492 2.00042 2.05806 2.06498 2.00745 2.04247 2.02259 2.08718 2.12184 2.07322 2.08090 2.12738 2.07405 2.14368 1.92229 2.21720 2.10638 2.08575 2.09105 2.10602 2.08204 2.09511 2.10627 2.08696 2.08994 2.10511 2.08737 2.09070 2.09687 2.09209 2.09422 2.09694 2.09207 2.09417 2.09745 2.09127 2.09445 2.09757 2.09102 2.09460 2.08616 2.09842 2.09860 2.08666 2.09805 2.09847 1.92520 1.82957 1.92446 1.93974 1.90252 1.94177 -0.00029 -3.13665 -1.04873 -3.13820 1.05350 -0.04531 2.47372 -2.52569 -0.00667 0.06915 -2.51144 2.61905 0.03845 -1.37106 1.81792 -2.58951 0.59947 1.12135 -1.97286 -2.41169 0.77488 -1.23299 1.95357 1.35228 -1.74434 -0.00464 2.45906 -2.54746 -0.08376 2.17436 -0.96172 -2.91519 0.23191 -0.35096 2.79615 -3.10271 0.03313 -0.00718 3.12866 3.09806 -0.05053 0.00348 3.13808 -3.10312 0.03445 -0.00512 3.13246 3.10187 -0.04300 0.00508 -3.13980 0.00677 -3.13724 -3.12904 0.01013 0.00297 -3.13964 -3.13457 0.00600 0.00062 3.13773 -3.13396 0.00315 -0.00291 3.13906 -3.14122 0.00075 -0.00255 3.14045 3.14146 0.00129 -0.00071 -3.14081 -3.14128 0.00181 -0.00111 3.13906 -3.13822 0.00196 0.00068 3.14078 -3.14129 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.006503 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.867760e-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 3 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 8 19 8 4 5 6 7 5 8 20 21 22 9 11 10 12 13 23 14 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32 33 34 35 1.404 1.4824 1.2535 1.5685 1.5253 1.5179 1.5202 1.5368 1.4872 1.0925 1.0944 1.0936 1.419 1.4153 1.4188 1.4169 1.4107 1.0966 1.4115 1.0966 1.4131 1.0959 1.4137 1.0966 1.415 1.096 1.4152 1.0959 1.413 1.0959 1.4133 1.0959 1.0958 1.0958 1.1032 1.0991 1.103 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 4 4 5 5 6 3 3 5 5 8 3 3 4 4 21 3 3 9 3 3 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 33 33 34 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 6 7 6 7 7 8 20 8 20 20 21 22 21 22 22 9 11 11 10 12 12 2 4 4 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 33 34 35 34 35 35 115.2047 119.6854 115.7211 119.9418 117.8262 113.7562 120.0836 115.6875 118.2384 118.3012 114.5939 117.8995 118.3022 115.0274 117.0161 115.9117 119.5842 121.5706 118.7906 119.2251 121.8892 118.8368 122.8189 110.1384 127.0419 120.6856 119.5061 119.8074 120.6651 119.2935 120.0409 120.6771 119.5709 119.7508 120.6122 119.6015 119.786 120.1399 119.8678 119.9921 120.1462 119.8656 119.9881 120.1754 119.8227 120.0014 120.1824 119.8041 120.0135 119.5302 120.2304 120.2394 119.5566 120.2091 120.2343 110.3064 104.8261 110.2645 111.1387 109.0041 111.2573 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 8 8 8 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 8 8 20 20 3 3 5 5 20 20 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 6 6 23 23 7 7 24 24 6 6 25 25 7 7 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 2 4 33 34 35 8 20 8 20 21 22 21 22 9 11 9 11 9 11 10 12 10 12 10 12 21 22 21 22 1 2 1 2 1 2 13 23 13 23 15 25 15 25 14 24 14 24 16 26 16 26 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 -0.0281 -179.7213 -60.1139 -179.8308 60.3334 -2.5735 141.7539 -144.6943 -0.3669 3.9678 -143.8868 150.0362 2.1816 -78.4866 104.2337 -148.3101 34.4102 64.3298 -112.9499 -138.2301 44.3415 -70.6797 111.8918 77.4175 -100.011 -0.3245 140.8809 -145.9873 -4.7819 124.6645 -55.0126 -166.923 13.4 -20.0289 160.294 -177.7603 1.9021 -0.4048 179.2576 177.4935 -2.9095 0.1928 179.7898 -177.79 1.9728 -0.2825 179.4804 177.7261 -2.4631 0.2879 -179.9012 0.3862 -179.751 -179.2752 0.5876 0.1604 -179.8938 -179.6007 0.3451 0.0379 179.776 -179.5584 0.1797 -0.1718 179.8495 -179.9823 0.039 -0.1491 179.9362 179.9883 0.0737 -0.0389 -179.9455 -179.9846 0.1088 -0.0614 179.8533 -179.799 0.1157 0.0445 179.951 -179.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:19,17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262830 0.000000 3.341838 3.425640 0.000000 2.325876 2.448474 1.541502 0.000000 3.731133 3.046485 1.521294 1.517230 0.000000 3.637331 3.581802 1.497467 2.634165 2.611537 0.000000 4.275573 4.827253 1.499016 2.596823 2.605491 2.481804 0.000000 1.384069 1.206203 2.631854 1.488769 2.589816 3.051248 3.879718 0.000000 3.234891 3.721854 2.513734 3.209318 3.719285 1.402453 3.298125 3.151620 0.000000 5.617852 5.878161 2.511897 3.701616 3.179725 3.319881 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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 1.13235 0.85931 0.94721 0.88787 1.11039 1.24230 1.08716 0.30184 0.45373 0.25502 1.13245 0.85921 0.97508 0.83180 1.16177 1.03677 1.21409 0.25234 0.36555 0.35567 1.17417 0.81390 0.72817 0.54407 0.89458 0.85433 0.90209 0.01888 -0.01208 0.05774 1.17415 0.81411 0.72891 0.58630 0.88184 0.88811 0.91554 0.08115 0.11820 0.10737 1.17418 0.81429 0.72840 0.66020 0.95267 0.89418 0.85318 0.26966 0.17611 0.09876 1.17434 0.81380 0.75466 0.41848 0.81507 0.89363 0.90139 0.06670 -0.13468 -0.18100 1.17435 0.81379 0.75626 0.40433 0.89277 0.81248 0.90160 -0.16440 0.10152 -0.18299 1.17455 0.81381 0.80650 0.23784 0.93933 0.74234 0.79590 0.08004 0.16252 0.07180 1.17434 0.81394 0.75139 0.55817 0.81440 0.92778 0.89442 0.17256 0.15298 0.15455 1.17435 0.81398 0.75133 0.54710 0.91936 0.80514 0.90864 0.05628 0.21960 0.23289 1.17435 0.81398 0.75166 0.54693 0.82180 0.90572 0.90592 0.20689 0.07183 0.22920 1.17434 0.81398 0.75166 0.54601 0.93314 0.80604 0.89519 0.11503 0.23413 0.13782 1.17438 0.81409 0.75477 0.51533 0.81671 0.90314 0.90424 0.21454 -0.01632 0.16823 1.17438 0.81410 0.75565 0.51086 0.92813 0.79836 0.89564 0.08690 0.21581 0.05294 1.17438 0.81410 0.75518 0.51464 0.81040 0.91750 0.89460 0.15080 0.14447 0.06202 1.17438 0.81409 0.75505 0.51566 0.91807 0.79667 0.90736 -0.01245 0.20369 0.17264 1.17438 0.81414 0.75513 0.52553 0.81826 0.91576 0.88797 0.19786 0.11755 0.03991 1.17438 0.81414 0.75522 0.52259 0.93484 0.79713 0.89009 0.13761 0.17870 0.03905 1.17433 0.81430 0.75312 0.66341 0.74163 0.97351 0.93560 0.07084 0.19849 0.18474 0.50709 0.21607 0.50944 0.23209 0.51470 0.23914 0.51622 0.22619 0.51945 0.24278 0.51973 0.24236 0.51836 0.23272 0.52019 0.25013 0.51963 0.25138 0.51974 0.25176 0.51961 0.25083 0.51962 0.24898 0.51948 0.24835 0.51294 0.24391 0.51591 0.25498 0.51403 0.24618 -0.9211 0.0290 1.3330 1.6205 -106.7057 -105.3850 -103.8834 0.4727 10.6629 -7.4039 -1.3810 -0.0603 1.4413 0.4727 10.6629 -7.4039 -46.7002 10.1108 2.6370 28.0171 3.5215 42.7024 -8.8430 1.7819 0.0006 -2.4282 -3404.3936 -1921.9309 -878.7430 -28.7938 62.3244 82.5064 -6.0284 6.9965 -6.3469 -900.9984 -716.9204 -475.8229 -62.6098 43.9672 36.2038 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:19,17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334592 0.000000 3.635269 3.233904 0.000000 2.370841 2.455419 1.568542 0.000000 3.784820 3.002671 1.525265 1.536752 0.000000 4.087441 3.207997 1.517930 2.668837 2.634713 0.000000 4.583732 4.684527 1.520217 2.615551 2.608107 2.544479 0.000000 1.404028 1.253507 2.647783 1.487208 2.595398 3.066484 3.905366 0.000000 4.148894 3.746965 2.538617 3.417643 3.863224 1.419020 3.159956 3.524258 0.000000 5.943166 5.751724 2.535760 3.809612 3.286713 3.269722 1.418768 5.129175 4.017613 0.000000 5.097795 3.600506 2.560619 3.651656 3.113334 1.415317 3.597647 3.890205 2.439516 3.901560 0.000000 4.537370 5.292682 2.567938 3.116368 3.655324 3.500587 1.416859 4.289650 3.630159 2.441207 4.759128 0.000000 5.180615 4.513327 3.841564 4.721761 5.050916 2.459077 4.457894 4.586569 1.410749 5.103787 2.820738 4.937550 0.000000 7.000497 7.072297 3.840939 4.991966 4.606570 4.537601 2.459242 6.348604 5.041783 1.411481 5.202802 2.822161 6.053704 0.000000 5.972255 4.396380 3.857564 4.896758 4.504750 2.457789 4.778809 4.877372 2.819835 5.011934 1.413093 5.819685 2.443315 6.187243 0.000000 5.854511 6.705660 3.863645 4.486243 4.878108 4.708293 2.458888 5.692777 4.739789 2.821189 5.875493 1.413728 5.915335 2.444036 6.860052 0.000000 6.012114 4.803128 4.362531 5.340063 5.316040 2.845429 5.134227 5.175779 2.448914 5.531045 2.449622 5.898965 1.415022 6.567926 1.412993 6.882301 0.000000 6.967767 7.486354 4.365123 5.271174 5.270832 5.136887 2.845785 6.589866 5.351103 2.449738 6.065512 2.450541 6.416906 1.415152 7.023504 1.413318 7.182960 0.000000 1.482370 2.729898 4.907813 3.739368 5.018301 5.049060 5.961535 2.437491 4.925033 7.309021 5.887539 5.918314 5.661094 8.397543 6.520821 7.219869 6.423156 8.363534 0.000000 2.479075 3.336604 2.267009 1.092460 2.268694 3.543001 2.729159 2.181197 4.110025 3.970358 4.642123 2.796241 5.479040 4.934293 5.891807 4.050163 6.246328 4.971580 3.951021 0.000000 4.076946 2.644128 2.255276 2.232102 1.094391 2.817665 3.541452 2.722108 4.118877 4.089068 2.842568 4.658545 5.099877 5.464342 4.139254 5.904602 5.113589 6.245702 5.076765 3.135048 0.000000 4.520773 3.988576 2.259246 2.254874 1.093628 3.542809 2.780048 3.484079 4.765015 3.171123 3.973685 3.777889 5.991598 4.337240 5.384623 4.800384 6.254388 5.036332 5.826542 2.552774 1.854651 0.000000 3.795943 4.044223 2.733343 3.352040 4.143159 2.179205 3.044355 3.515928 1.096594 4.111819 3.433682 3.067479 2.175026 4.964812 3.916388 4.141638 3.441057 4.981492 4.642131 3.781522 4.608744 4.958189 0.000000 6.325667 5.722238 2.723123 4.077765 3.170929 3.240375 2.176659 5.312717 4.235433 1.096582 3.462240 3.433896 5.177981 2.178185 4.565135 3.917757 5.320526 3.443403 7.629036 4.451966 3.737298 3.053409 4.590194 0.000000 5.471817 3.788436 2.772368 3.762799 2.802562 2.175995 3.819751 4.138069 3.434084 3.920238 1.095886 5.131011 3.916603 5.265238 2.175938 6.221866 3.440252 6.282631 6.319973 4.751324 2.325238 3.506698 4.340977 3.251461 0.000000 3.723424 4.878312 2.782555 2.849700 3.825141 3.652475 2.178270 3.770349 3.569722 3.436295 5.026683 1.096563 4.892869 3.918719 6.041170 2.177448 5.991249 3.441993 5.055732 2.388917 4.781812 4.102289 2.793074 4.341063 5.488520 0.000000 5.605224 5.245720 4.712831 5.480203 5.993531 3.449422 5.179384 5.252573 2.175195 5.875509 3.916742 5.413078 1.096013 6.680583 3.437843 6.278406 2.180377 6.865227 5.939954 6.128321 6.103028 6.926120 2.501686 6.070116 5.012608 5.260201 0.000000 8.019461 7.925386 4.710653 5.924068 5.341787 5.299845 3.449487 7.285034 5.868543 2.175761 5.747625 3.918083 6.758035 1.095929 6.651216 3.438376 7.115066 2.180382 9.410805 5.919798 6.105600 4.984071 5.902811 2.506194 5.701786 5.014643 7.405838 0.000000 6.862644 5.063545 4.735344 5.745464 5.160129 3.447260 5.665601 5.697536 3.915701 5.733830 2.176705 6.795611 3.438099 6.895825 1.095877 7.803381 2.178538 7.851573 7.340161 6.774037 4.630913 5.973078 5.012257 5.121904 2.501903 7.070851 4.345961 7.233184 0.000000 6.172618 7.335825 4.742855 5.153689 5.753686 5.557773 3.448560 6.246250 5.402046 3.917106 6.803009 2.177117 6.536207 3.438837 7.735845 1.095926 7.624894 2.179001 7.472651 4.572585 6.794688 5.688365 4.637731 5.013671 7.214165 2.503174 6.750958 4.346481 8.719846 0.000000 6.923814 5.683063 5.458307 6.408548 6.386391 3.941271 6.192256 6.147598 3.442586 6.525829 3.443571 6.914228 2.182794 7.493763 2.181063 7.835989 1.095843 8.101813 7.185426 7.315981 6.121605 7.325685 4.346614 6.284480 4.345920 6.993191 2.514633 7.977570 2.512839 8.542075 0.000000 7.966871 8.572913 5.460814 6.337591 6.338251 6.195197 3.941549 7.654554 6.336025 3.443209 7.092190 3.444373 7.329091 2.182619 7.991408 2.181236 8.102366 1.095766 9.355058 5.973145 7.315328 6.038635 5.927148 4.349353 7.305782 4.347591 7.699965 2.514264 8.795309 2.513265 8.971662 0.000000 2.132957 2.710855 5.366562 4.094491 5.174455 5.555764 6.543205 2.727903 5.643271 7.828937 6.211171 6.647294 6.353415 8.989487 6.867776 7.982073 6.935774 9.061515 1.103190 4.367396 5.062848 5.939054 5.504996 8.039553 6.491186 5.855509 6.731418 9.964308 7.574229 8.298472 7.683904 10.077647 0.000000 2.058958 3.796878 5.629669 4.428868 5.825868 5.859519 6.498967 3.319507 5.591144 7.893945 6.818330 6.224987 6.338327 8.868535 7.448548 7.421785 7.236778 8.666367 1.099118 4.403109 6.011569 6.550131 5.122853 8.330830 7.294505 5.250257 6.477871 9.920418 8.315792 7.515836 7.976182 9.595898 1.816489 0.000000 2.132303 2.712926 4.976148 4.091696 5.277838 4.780963 6.090538 2.728787 4.467888 7.399618 5.524576 6.124302 4.966041 8.517751 5.939737 7.437113 5.690549 8.538783 1.103022 4.500353 5.237289 6.208974 4.288772 7.668219 6.087173 5.312155 5.161956 9.508861 6.745589 7.729361 6.352433 9.540741 1.796157 1.817638 0.000000 0.4656237 0.3034332 0.2284990 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 9779 LenP2D= 32057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.28D-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= 219 219 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.436288527088 -806.466771656978 -0.030483129890 -806.633709940423 -0.166938283445 -806.130356983772 0.503352956651 -806.708740346731 -0.578383362959 -806.749515608829 -0.040775262098 -806.750201805570 -0.000686196741 -806.750252012972 -0.000050207402 -806.750263137005 -0.000011124033 -806.750291465591 -0.000028328586 -806.750291646426 -0.000000180835 -806.750291843295 -0.000000196870 -806.750292079639 -0.000000236344 -806.750292102227 -0.000000022589 -806.750292103575 -0.000000001347 -806.750292103610 -0.000000000035 -806.750292103653 -0.000000000043 -806.750292104 17 8.036083931046e+02 -4.620516514388e+03 1.639324824844e+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. -3.62380614e-01 1.14270578e-02 5.24443302e-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 -0.016314146 -0.004569547 0.011899532 0.051759879 0.012905018 -0.045284597 -0.001427098 -0.001641028 -0.002104308 -0.000016017 -0.008859747 -0.002448249 -0.001782161 0.002228404 -0.013027778 0.001937227 -0.007091079 -0.005208093 0.005577033 -0.005294000 -0.004647263 -0.045922160 -0.008230197 0.030172999 0.000105376 -0.004347082 0.005623723 -0.000110159 0.002433784 -0.003345078 -0.001646447 0.001458310 -0.003047085 0.002687407 -0.001722856 0.003873822 0.004068567 -0.000185429 0.008712287 -0.006922056 0.005204681 -0.005990339 -0.000885435 0.008040229 -0.006574769 -0.001503388 -0.003939701 0.009570278 0.005508405 0.008337257 0.003637412 -0.009945579 0.000528541 0.003783035 0.000170594 -0.002809369 0.005631870 -0.000247701 0.006250955 -0.001215696 0.005432773 0.000764547 0.003951953 -0.006221133 -0.003029834 0.002166284 -0.000599034 -0.001897542 0.001325553 0.001693992 0.001252437 -0.004816615 -0.002143120 -0.000785023 -0.004784040 0.003353402 -0.002469591 0.001596614 0.002587900 0.000116438 0.004435081 -0.003742254 0.002038361 -0.002580702 0.000350264 0.004196801 -0.002684630 -0.001365453 -0.001928138 0.004284871 0.002766503 0.004242023 0.001494493 -0.004937282 0.000104250 0.001700552 0.005611425 -0.002758906 -0.001356415 0.005695625 -0.001623312 0.004059177 0.006424249 0.003080347 0.001196120 0.051759879 0.009836828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.761922069947 -806.762329573175 -0.000407503228 -806.762329154316 0.000000418860 -806.762331137068 -0.000001982752 -806.762282724005 0.000048413062 -806.762282885318 -0.000000161313 -806.762282973461 -0.000000088142 -806.762283124928 -0.000000151467 -806.762283140204 -0.000000015276 -806.762283140637 -0.000000000432 -806.762283140720 -0.000000000083 -806.762283140758 -0.000000000039 -806.762283141 12 8.026621660810e+02 -4.574145653199e+03 1.616815138007e+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 -18.802535 -18.753572 -10.023187 -9.946209 -9.938752 -9.924904 -9.920004 -9.915239 -9.910001 -9.908800 -9.908551 -9.908004 -9.906965 -9.906273 -9.903008 -9.902746 -9.902464 -9.901332 -9.900720 -1.000754 -0.923674 -0.816741 -0.773316 -0.767265 -0.690770 -0.676550 -0.672728 -0.670658 -0.664378 -0.589998 -0.574228 -0.549115 -0.542312 -0.538139 -0.508552 -0.491046 -0.479284 -0.463127 -0.445791 -0.428056 -0.416806 -0.407555 -0.405713 -0.399280 -0.394570 -0.389153 -0.385433 -0.374955 -0.369483 -0.357493 -0.356507 -0.339253 -0.329813 -0.318354 -0.315344 -0.308950 -0.302425 -0.298981 -0.294029 -0.278012 -0.260780 -0.252036 -0.230205 -0.228411 -0.223934 -0.218598 -0.209959 -0.053245 -0.044656 -0.038425 -0.031366 -0.027190 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1.068754 1.081241 1.107065 1.119584 1.122215 1.160947 1.183766 1.206775 1.218617 1.237381 1.270696 1.285783 1.292539 1.363073 1.388563 1.412720 1.503054 1.509704 1.696158 1.757699 22.276713 22.401544 22.429916 22.509262 22.537033 22.556882 22.563846 22.579345 22.590080 22.638778 22.659935 22.684010 22.690418 22.693849 22.697249 22.772192 22.798104 41.515844 41.567156 29.116062 29.116904 15.956790 15.958490 15.956188 15.954692 15.954472 15.954412 15.955769 15.955704 15.955595 15.956318 15.954503 15.954434 15.955711 15.955472 15.956303 15.954493 15.954243 2.485255 2.813703 1.467545 1.496515 1.500340 1.603917 1.599115 1.631736 1.611185 1.643756 1.610024 1.480821 1.456381 1.486503 1.490660 1.417894 1.577385 1.088247 1.218089 1.172481 1.337399 1.295855 1.506201 1.415975 1.617910 1.384381 1.570066 1.301877 1.195191 1.198020 1.425493 1.303752 1.315720 1.024869 1.096200 1.337846 1.334011 2.079209 1.372232 1.508895 1.389546 1.515634 2.286468 1.679090 1.171527 1.344041 1.658662 1.336906 1.804752 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2.898486 2.955998 2.870276 2.680616 3.007663 2.733946 2.650755 2.652161 2.704647 2.540656 2.569771 2.778549 2.774719 2.807040 2.754961 2.865249 3.027276 2.805528 2.872913 2.919211 2.940160 2.998097 5.043847 5.430413 57.413037 57.405419 57.406789 57.391630 57.412375 57.406387 57.406213 57.407010 57.403371 57.398142 57.384124 57.396734 57.398491 57.391506 57.394284 57.381068 57.386403 105.848348 105.839947 8.026621660810D+02 PT3797.600S 2018-03-20T06:09:42.000+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 H H H H H H H H H H H H H H H H -0.277170 -0.184731 0.024152 -0.295680 -0.621640 0.477605 0.490291 0.175371 -0.414527 -0.428669 -0.428286 -0.407354 -0.249103 -0.232763 -0.238074 -0.245169 -0.246497 -0.243761 -0.509974 0.276837 0.258471 0.246159 0.257581 0.237761 0.237906 0.248919 0.229681 0.228985 0.228499 0.229554 0.231392 0.232171 0.243158 0.229112 0.239793 0.00000 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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 1.13243 0.85925 0.95299 0.89642 1.07877 1.18729 1.14224 0.29101 0.39406 0.34554 1.13253 0.85914 0.97666 0.85665 1.16643 1.08111 1.12821 0.30169 0.35827 0.37907 1.17425 0.81391 0.72822 0.55634 0.87634 0.84111 0.90189 0.03268 -0.01443 0.07138 1.17419 0.81410 0.73051 0.59754 0.87930 0.88623 0.90569 0.08997 0.13590 0.11900 1.17422 0.81426 0.73152 0.65846 0.95134 0.88917 0.84284 0.27777 0.16859 0.09426 1.17438 0.81384 0.75302 0.44544 0.80185 0.86214 0.92283 0.10070 -0.08337 -0.27100 1.17440 0.81386 0.75446 0.43200 0.88043 0.83006 0.87345 -0.14822 0.02546 -0.11868 1.17464 0.81389 0.80622 0.25821 0.92304 0.75490 0.76068 0.06361 0.11430 0.10408 1.17438 0.81398 0.75078 0.56712 0.80159 0.89056 0.92308 0.19571 0.14781 0.14181 1.17438 0.81399 0.75108 0.56403 0.90851 0.82293 0.88130 0.05528 0.21032 0.23129 1.17439 0.81400 0.75160 0.56847 0.79747 0.88056 0.93437 0.20325 0.08223 0.20844 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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 -0.279991 -0.239768 0.018328 -0.332423 -0.602439 0.480170 0.482783 0.226417 -0.406815 -0.413125 -0.414774 -0.432522 -0.229081 -0.225696 -0.230874 -0.237698 -0.241773 -0.240180 -0.505883 0.286747 0.268455 0.251163 0.232127 0.236398 0.231382 0.249735 0.223085 0.225578 0.223567 0.226602 0.226424 0.228956 0.241017 0.230714 0.243393 0.00000 -3.63855915e-01 -1.75386246e-01 3.87089492e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9248 -0.4458 0.9839 1.4220 -105.2764 -104.7337 -102.5442 -1.6005 6.3949 -5.3556 -1.0917 -0.5489 1.6406 -1.6005 6.3949 -5.3556 -38.6255 -0.3250 -6.1203 40.5984 -12.7334 33.5628 -0.9975 0.6057 0.0928 0.4509 -3480.3364 -2188.1086 -827.9271 -109.3452 97.2561 82.8872 24.9563 63.5686 29.9129 -883.8194 -735.1808 -479.0023 -68.4525 53.5228 42.4936 0 -806.7622831 8.326E-9 3.202E-5 -0.8116158,-0.4081219,1.2197376,-1.1899109,4.7544765,-3.9817384 C01 [X(C17H16O2)] -0.3638559 -0.1753862 0.3870895 @ 0.000014295 0.000041304 -0.000048467 -0.000000963 -0.000010507 -0.000026932 0.000034187 0.000141866 -0.000000851 -0.000066232 -0.000205540 0.000020961 -0.000017561 0.000023492 0.000058932 -0.000000115 -0.000025453 0.000043764 0.000006549 -0.000027976 -0.000030797 0.000061396 0.000038751 0.000076432 -0.000009292 0.000021150 0.000018676 0.000003669 0.000000617 0.000005725 -0.000005879 -0.000013163 -0.000012118 -0.000021342 0.000004067 0.000030543 -0.000005314 -0.000015760 -0.000001262 -0.000018745 -0.000003511 0.000007798 0.000015062 0.000013661 -0.000007836 0.000018191 -0.000007365 0.000012755 0.000014726 0.000020717 -0.000025468 -0.000008613 0.000007629 -0.000012949 -0.000034410 -0.000006808 -0.000007749 -0.000004654 0.000009424 -0.000013330 -0.000014499 -0.000036149 -0.000032507 0.000014940 0.000003333 -0.000054568 0.000010390 -0.000000720 -0.000012582 -0.000001751 -0.000001830 0.000000446 0.000004244 0.000003231 0.000002800 0.000003134 0.000004448 -0.000006226 0.000003157 0.000006962 -0.000001550 -0.000002787 -0.000001166 0.000002823 -0.000004569 -0.000002117 -0.000009389 -0.000003560 0.000007181 0.000008675 0.000002352 0.000001409 -0.000004503 -0.000000543 0.000005907 0.000010273 0.000002204 -0.000001275 -0.000001126 0.000007416 0.000000577 0.000003595 0.000004918 0.000003613 0.000006011 236.1806999999999 AuxInfo=1/0/N:19,17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000275640 EM64L-G09RevD.01 20-Mar-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:19,17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31701.inp" -scrdir="/scratch/" chk=000275640-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 000275640 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| 0.000215 0.000048 0.018454 0.005393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.467393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.9060755114 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:19,17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334592 0.000000 3.635269 3.233904 0.000000 2.370841 2.455419 1.568542 0.000000 3.784820 3.002671 1.525264 1.536752 0.000000 4.087441 3.207997 1.517931 2.668837 2.634713 0.000000 4.583732 4.684527 1.520217 2.615551 2.608107 2.544479 0.000000 1.404028 1.253507 2.647783 1.487208 2.595398 3.066484 3.905366 0.000000 4.148894 3.746965 2.538618 3.417643 3.863224 1.419021 3.159956 3.524259 0.000000 5.943166 5.751724 2.535760 3.809612 3.286713 3.269721 1.418768 5.129175 4.017613 0.000000 5.097795 3.600506 2.560620 3.651656 3.113333 1.415318 3.597648 3.890206 2.439517 3.901560 0.000000 4.537370 5.292682 2.567937 3.116368 3.655323 3.500586 1.416859 4.289650 3.630159 2.441207 4.759128 0.000000 5.180615 4.513327 3.841565 4.721761 5.050916 2.459077 4.457894 4.586570 1.410749 5.103787 2.820739 4.937549 0.000000 7.000497 7.072297 3.840939 4.991966 4.606570 4.537601 2.459242 6.348604 5.041783 1.411481 5.202802 2.822161 6.053704 0.000000 5.972255 4.396380 3.857564 4.896758 4.504750 2.457789 4.778810 4.877372 2.819835 5.011934 1.413094 5.819685 2.443315 6.187243 0.000000 5.854511 6.705660 3.863645 4.486243 4.878108 4.708293 2.458888 5.692777 4.739789 2.821189 5.875493 1.413729 5.915335 2.444037 6.860053 0.000000 6.012115 4.803128 4.362531 5.340062 5.316040 2.845429 5.134227 5.175779 2.448914 5.531044 2.449622 5.898964 1.415022 6.567926 1.412992 6.882301 0.000000 6.967767 7.486353 4.365123 5.271174 5.270832 5.136886 2.845784 6.589865 5.351103 2.449737 6.065512 2.450541 6.416906 1.415152 7.023504 1.413318 7.182960 0.000000 1.482370 2.729897 4.907813 3.739368 5.018301 5.049061 5.961535 2.437492 4.925033 7.309021 5.887540 5.918313 5.661094 8.397543 6.520821 7.219868 6.423156 8.363533 0.000000 2.479075 3.336604 2.267009 1.092460 2.268694 3.543002 2.729159 2.181196 4.110026 3.970358 4.642124 2.796241 5.479041 4.934294 5.891808 4.050163 6.246328 4.971580 3.951021 0.000000 4.076945 2.644128 2.255276 2.232102 1.094391 2.817665 3.541452 2.722108 4.118877 4.089068 2.842568 4.658545 5.099877 5.464342 4.139254 5.904602 5.113588 6.245702 5.076765 3.135048 0.000000 4.520774 3.988576 2.259245 2.254874 1.093628 3.542809 2.780048 3.484078 4.765015 3.171123 3.973685 3.777889 5.991598 4.337240 5.384623 4.800384 6.254388 5.036331 5.826542 2.552774 1.854651 0.000000 3.795944 4.044222 2.733344 3.352041 4.143159 2.179205 3.044355 3.515928 1.096594 4.111819 3.433683 3.067479 2.175026 4.964813 3.916389 4.141638 3.441058 4.981492 4.642131 3.781522 4.608744 4.958190 0.000000 6.325668 5.722238 2.723123 4.077766 3.170929 3.240375 2.176659 5.312717 4.235433 1.096582 3.462240 3.433896 5.177981 2.178185 4.565136 3.917757 5.320526 3.443403 7.629036 4.451967 3.737298 3.053409 4.590195 0.000000 5.471817 3.788436 2.772369 3.762799 2.802561 2.175995 3.819752 4.138069 3.434085 3.920238 1.095886 5.131011 3.916603 5.265238 2.175939 6.221866 3.440252 6.282630 6.319973 4.751324 2.325238 3.506697 4.340978 3.251461 0.000000 3.723425 4.878312 2.782555 2.849700 3.825141 3.652474 2.178270 3.770349 3.569723 3.436294 5.026683 1.096563 4.892869 3.918719 6.041170 2.177448 5.991249 3.441993 5.055733 2.388918 4.781812 4.102288 2.793074 4.341063 5.488520 0.000000 5.605225 5.245720 4.712832 5.480203 5.993531 3.449422 5.179384 5.252573 2.175195 5.875509 3.916743 5.413078 1.096013 6.680583 3.437842 6.278406 2.180377 6.865228 5.939954 6.128322 6.103028 6.926120 2.501686 6.070116 5.012608 5.260201 0.000000 8.019462 7.925385 4.710653 5.924068 5.341787 5.299844 3.449487 7.285034 5.868543 2.175761 5.747625 3.918083 6.758035 1.095929 6.651216 3.438377 7.115065 2.180382 9.410805 5.919799 6.105600 4.984071 5.902811 2.506194 5.701786 5.014643 7.405838 0.000000 6.862644 5.063546 4.735344 5.745465 5.160130 3.447260 5.665601 5.697536 3.915701 5.733830 2.176705 6.795611 3.438100 6.895824 1.095877 7.803381 2.178538 7.851572 7.340161 6.774037 4.630913 5.973078 5.012258 5.121904 2.501904 7.070851 4.345961 7.233183 0.000000 6.172618 7.335824 4.742854 5.153689 5.753685 5.557772 3.448560 6.246250 5.402046 3.917105 6.803009 2.177117 6.536207 3.438837 7.735845 1.095926 7.624894 2.179001 7.472651 4.572585 6.794688 5.688365 4.637731 5.013670 7.214164 2.503173 6.750958 4.346481 8.719846 0.000000 6.923815 5.683064 5.458309 6.408548 6.386391 3.941272 6.192257 6.147599 3.442586 6.525830 3.443572 6.914228 2.182795 7.493763 2.181063 7.835989 1.095844 8.101813 7.185426 7.315982 6.121605 7.325685 4.346615 6.284480 4.345921 6.993192 2.514633 7.977570 2.512839 8.542075 0.000000 7.966871 8.572913 5.460813 6.337591 6.338250 6.195197 3.941548 7.654553 6.336025 3.443209 7.092190 3.444372 7.329091 2.182619 7.991408 2.181236 8.102365 1.095766 9.355057 5.973145 7.315328 6.038635 5.927148 4.349353 7.305782 4.347590 7.699965 2.514265 8.795309 2.513264 8.971662 0.000000 2.132956 2.710854 5.366561 4.094490 5.174454 5.555764 6.543204 2.727903 5.643270 7.828936 6.211171 6.647293 6.353415 8.989487 6.867775 7.982072 6.935774 9.061514 1.103189 4.367395 5.062848 5.939054 5.504996 8.039552 6.491185 5.855509 6.731418 9.964308 7.574229 8.298472 7.683904 10.077646 0.000000 2.058958 3.796878 5.629669 4.428868 5.825868 5.859519 6.498967 3.319507 5.591143 7.893945 6.818330 6.224986 6.338326 8.868535 7.448548 7.421785 7.236777 8.666367 1.099117 4.403109 6.011568 6.550131 5.122853 8.330830 7.294505 5.250258 6.477871 9.920418 8.315792 7.515836 7.976182 9.595898 1.816489 0.000000 2.132303 2.712926 4.976148 4.091696 5.277838 4.780963 6.090538 2.728787 4.467888 7.399617 5.524576 6.124301 4.966041 8.517751 5.939737 7.437112 5.690549 8.538783 1.103022 4.500353 5.237289 6.208974 4.288772 7.668219 6.087173 5.312155 5.161956 9.508860 6.745590 7.729361 6.352434 9.540741 1.796156 1.817638 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:19,17,18,13,15,14,16,9,11,10,12,5,6,7,4,8,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,18.1/rA:35OO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4656237 0.3034332 0.2284990 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= 9779 LenP2D= 32057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.28D-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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.460034149280 -806.435117705224 0.024916444056 -806.621684202173 -0.186566496949 -806.673939625584 -0.052255423411 -806.755429007180 -0.081489381596 -806.761579098710 -0.006150091530 -806.762098180961 -0.000519082250 -806.762253306821 -0.000155125860 -806.762263278760 -0.000009971939 -806.762278610127 -0.000015331367 -806.762278700745 -0.000000090618 -806.762279011582 -0.000000310837 -806.762279186842 -0.000000175261 -806.762279202643 -0.000000015801 -806.762279204789 -0.000000002146 -806.762279204880 -0.000000000091 -806.762279204892 -0.000000000013 -806.762279204900 -0.000000000008 -806.762279205 18 8.026622642893e+02 -4.574145979799e+03 1.616815360793e+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=311922904. 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= 2.94D+02 6.02D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.73D+01 2.14D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.43D-01 5.84D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.34D-04 9.35D-04. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.46D-08 2.04D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.06D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.13D-15 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.702 -12.539 178.861 2.105 18.891 161.435 321.516 -33.496 329.977 -2.660 70.457 337.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2970.200S 2018-03-20T06:22:15.000+01:00 -18.80254 -18.75357 -10.02318 -9.94621 -9.93874 -9.92489 -9.92000 -9.91525 -9.90999 -9.90879 -9.90855 -9.90800 -9.90696 -9.90627 -9.90301 -9.90275 -9.90247 -9.90134 -9.90072 -1.00075 -0.92367 -0.81673 -0.77331 -0.76726 -0.69077 -0.67655 -0.67273 -0.67066 -0.66438 -0.58999 -0.57422 -0.54911 -0.54231 -0.53814 -0.50855 -0.49104 -0.47928 -0.46312 -0.44579 -0.42805 -0.41680 -0.40755 -0.40571 -0.39928 -0.39457 -0.38915 -0.38543 -0.37496 -0.36948 -0.35749 -0.35650 -0.33925 -0.32981 -0.31836 -0.31535 -0.30895 -0.30242 -0.29898 -0.29403 -0.27801 -0.26077 -0.25203 -0.23020 -0.22841 -0.22394 -0.21860 -0.20996 -0.05325 -0.04465 -0.03843 -0.03137 -0.02720 0.04304 0.08250 0.08633 0.08831 0.09288 0.09519 0.09729 0.10589 0.11567 0.12971 0.13457 0.13528 0.13883 0.14326 0.14575 0.14809 0.16188 0.17009 0.17521 0.17668 0.18211 0.19838 0.20536 0.21381 0.21564 0.21935 0.22364 0.22773 0.23712 0.23753 0.25241 0.25594 0.26259 0.26879 0.27071 0.28255 0.28681 0.29520 0.30387 0.31104 0.31736 0.32560 0.33077 0.33228 0.34241 0.34462 0.35508 0.36301 0.36608 0.36808 0.37460 0.38171 0.38765 0.39275 0.39380 0.39978 0.40883 0.41298 0.41488 0.42212 0.42813 0.43528 0.44415 0.45848 0.46069 0.46360 0.47811 0.48425 0.49405 0.49973 0.50724 0.51450 0.52493 0.53996 0.55338 0.56674 0.57675 0.59562 0.60454 0.61986 0.62450 0.63294 0.63632 0.65351 0.68091 0.68673 0.70456 0.72288 0.72699 0.75387 0.75804 0.79112 0.81402 0.81830 0.84029 0.85264 0.87825 0.89881 0.91622 0.92110 0.92290 0.93519 0.94023 0.95897 0.97209 0.98580 1.00339 1.01418 1.04502 1.05100 1.05218 1.06876 1.08123 1.10706 1.11957 1.12222 1.16092 1.18375 1.20677 1.21860 1.23734 1.27070 1.28576 1.29253 1.36307 1.38859 1.41270 1.50309 1.50971 1.69617 1.75771 22.27671 22.40154 22.42992 22.50926 22.53703 22.55689 22.56384 22.57935 22.59008 22.63878 22.65995 22.68401 22.69042 22.69385 22.69725 22.77219 22.79810 41.51584 41.56716 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 -0.279977 -0.239724 0.018532 -0.332260 -0.602512 0.479817 0.482696 0.226296 -0.406888 -0.413071 -0.414510 -0.432505 -0.229107 -0.225683 -0.230833 -0.237719 -0.241763 -0.240191 -0.505866 0.286688 0.268454 0.251131 0.232097 0.236373 0.231420 0.249739 0.223101 0.225571 0.223574 0.226599 0.226433 0.228959 0.241015 0.230721 0.243393 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 -0.279977 -0.239724 0.018532 -0.045572 -0.082927 0.479817 0.482696 0.226296 -0.174791 -0.176698 -0.183089 -0.182766 -0.006006 -0.000112 -0.007259 -0.011121 -0.015330 -0.011232 0.209263 0.00000 3.50987868e-01 -2.53464115e-01 -3.54598935e-01 1.98701951e+02 -1.25386102e+01 1.78861468e+02 2.10543501e+00 1.88905217e+01 1.61434914e+02 -5.3131 -1.6474 -0.0005 -0.0004 0.0005 7.4179 23.4074 32.0451 38.0438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3703 32.0038 38.0167 56.2831 57.8173 69.5033 89.6321 137.9803 168.7533 202.7735 218.1469 246.8431 261.4219 288.7233 343.6999 373.0334 400.7882 402.7659 404.5752 471.5766 547.4728 556.9659 589.0853 615.1664 616.7390 651.8609 678.4141 700.4967 708.1631 728.6377 757.4545 776.7238 809.3181 830.3533 848.9464 855.1536 868.0484 900.1397 921.6397 926.4988 973.5272 977.3274 982.9917 989.6320 991.1659 993.3315 995.4694 1000.5010 1021.5443 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