Gaussian 09 GINC-KIMIK2063 CBGUSER 000285765 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:17,16,14,6,13,12,7,5,11,10,8,9,15,4,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31OO1NN2CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s4s9;s9;s10;s11;s12s13;s1s2s11;s1;s16;s5;s5;s6;s6;s7;s7;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5290.inp" -scrdir="/scratch/" chk=000285765.chk nprocshared=4 mem=3GB #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 000285765 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 16 16 16 17 17 17 15 16 15 5 8 9 8 10 6 18 19 7 20 21 8 22 23 10 11 12 13 15 14 24 14 25 26 17 27 28 29 30 31 1.3754 1.4718 1.2168 1.4762 1.4341 1.387 1.3337 1.4208 1.5539 1.1117 1.1117 1.5566 1.1034 1.1034 1.4881 1.1078 1.1079 1.4578 1.4085 1.3981 1.4 1.4707 1.3936 1.0908 1.4065 1.095 1.0894 1.513 1.1035 1.1035 1.0965 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 8 8 3 3 3 6 6 18 5 5 5 7 7 20 6 6 6 8 8 22 3 3 4 3 3 10 4 4 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 2 1 1 1 17 17 27 16 16 16 29 29 30 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 16 8 9 9 10 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 4 7 7 10 11 11 9 12 12 13 15 15 14 24 24 14 25 25 13 26 26 2 11 11 17 27 28 27 28 28 29 30 31 30 31 31 116.5409 113.9011 138.4029 107.6959 104.9929 102.9079 110.6712 110.6715 113.041 113.039 106.5776 108.8488 110.3544 110.3565 110.3167 110.319 106.6366 104.8261 111.6541 111.6535 111.2349 111.2314 106.3514 112.3987 109.5161 138.0852 104.3963 134.6683 120.9354 110.5161 129.4963 119.9876 117.102 120.8501 122.0479 118.2766 119.9634 121.76 121.9725 118.6719 119.3556 121.726 119.4587 118.8154 120.3775 110.9472 128.6753 103.6859 107.6055 107.6257 113.7257 113.7265 109.9318 111.2129 111.4297 111.4256 107.9664 107.9648 106.6343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 8 8 8 9 9 9 5 5 9 9 5 5 8 8 10 10 8 8 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 3 3 11 11 3 3 10 10 4 4 9 9 9 9 15 15 9 9 13 13 10 10 24 24 11 11 25 25 1 1 1 27 27 27 28 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 5 5 8 8 8 8 9 9 9 9 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 11 17 27 28 6 18 19 6 18 19 4 7 4 7 10 11 10 11 3 7 9 12 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 4 3 4 3 4 4 12 4 12 13 15 13 15 14 24 14 24 14 25 14 25 1 2 1 2 13 26 13 26 12 26 12 26 29 30 31 29 30 31 29 30 31 -0.0055 179.9965 179.8438 -59.3765 59.0537 -0.0206 -121.0603 121.0169 -179.9931 58.9672 -58.9556 -179.9864 0.0107 -0.0055 179.9915 179.9788 -0.0267 0.0052 179.9997 0.0031 -179.9928 0.0004 -179.9984 0.0224 -121.1734 121.2225 119.4303 -1.7655 -119.3696 -119.3849 119.4193 1.8152 -0.017 -120.5614 120.5228 121.2019 0.6575 -118.2583 -121.2401 118.2155 -0.7002 0.0045 -179.9996 120.8263 -59.1777 -120.8149 59.1811 -0.0036 179.9953 -179.999 -0.0001 -179.9937 0.0064 0.0 -179.9998 179.9985 -0.0013 -0.0001 -180.0 0.0003 -179.9995 -179.9998 0.0004 179.9845 -0.0132 -0.0153 179.987 0.0005 -179.9987 -179.9996 0.0011 -0.0007 179.9986 179.9992 -0.0016 179.9248 -59.5584 59.4128 63.3693 -176.1139 -57.1427 -63.4951 57.0217 175.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7693 LenP2D= 25489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.69D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00593 0.00719 0.00967 0.01138 0.01141 0.01303 0.01623 0.01769 0.01817 0.01829 0.02016 0.02031 0.02043 0.02091 0.02105 0.02146 0.03011 0.03251 0.04913 0.05066 0.05384 0.05470 0.05643 0.05735 0.05796 0.05826 0.06096 0.07490 0.07491 0.08314 0.08372 0.09506 0.11094 0.11123 0.13499 0.15629 0.15964 0.16000 0.16001 0.16003 0.16114 0.20023 0.21991 0.22186 0.22386 0.23539 0.23942 0.24355 0.24973 0.25000 0.25059 0.26238 0.26545 0.27051 0.31303 0.31375 0.32247 0.32418 0.32459 0.32828 0.32888 0.33095 0.33295 0.33306 0.33313 0.33329 0.33802 0.33826 0.33874 0.34121 0.34273 0.34731 0.34904 0.35631 0.37605 0.38911 0.40993 0.42567 0.43838 0.44204 0.46004 0.46533 0.48712 0.54021 0.61244 0.87977 RFO step: Lambda=-1.07750990D-07. 1 2 3 0.00150281 0.00000181 0.00000000 0.00000137 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.64473 2.82034 2.38335 2.79690 2.65098 2.64229 2.52798 2.67546 2.96901 2.07949 2.07960 2.96717 2.08325 2.08319 2.83555 2.08645 2.08651 2.74617 2.69604 2.66309 2.68703 2.80097 2.66710 2.06778 2.67478 2.06542 2.06879 2.88248 2.08854 2.08856 2.08883 2.08511 2.08510 2.02054 1.98202 2.42593 1.87523 1.80947 1.80443 1.92579 1.92555 1.96905 1.96911 1.87037 1.88382 1.92215 1.92247 1.93142 1.93164 1.87277 1.81162 1.95888 1.95902 1.93464 1.93470 1.86644 1.98850 1.94287 2.35181 1.81089 2.36853 2.10377 1.94069 2.23343 2.10906 2.04134 2.13821 2.10363 2.06709 2.08826 2.12784 2.13470 2.05330 2.09518 2.11040 2.09118 2.08160 2.12414 1.96319 2.19586 1.86243 1.89231 1.89235 1.96464 1.96447 1.88529 1.91537 1.93661 1.93646 1.89073 1.89083 1.89262 0.00004 3.14141 -3.13519 -1.01487 1.02786 -0.00347 -2.11337 2.10638 3.13877 1.02888 -1.03456 -3.14105 0.00062 0.00009 -3.14143 3.14099 -0.00166 0.00002 3.14056 -0.00016 3.14133 0.00017 -3.14097 0.00488 -2.10536 2.11557 2.08519 -0.02505 -2.08730 -2.07518 2.09776 0.03552 -0.00457 -2.09469 2.08569 2.09987 0.00975 -2.09305 -2.10954 2.08354 -0.01927 0.00255 -3.13894 2.10909 -1.03241 -2.10419 1.03751 -0.00012 3.14105 -3.14086 0.00031 -3.14057 0.00095 -0.00016 3.14135 3.14089 -0.00053 -0.00020 3.14156 -0.00008 -3.14155 3.14158 0.00012 -3.13725 0.00411 0.00426 -3.13756 -0.00004 3.14156 3.14138 -0.00021 0.00019 -3.14141 -3.14153 0.00006 -3.14133 -1.05237 1.05285 1.06809 -3.12613 -1.02091 -1.06761 1.02135 3.12657 -0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00013 0.00005 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00010 -0.00012 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00003 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00006 0.00005 0.00011 0.00022 0.00007 0.00003 0.00006 -0.00004 0.00004 -0.00008 0.00002 0.00002 -0.00001 0.00007 0.00007 -0.00009 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00004 -0.00004 0.00005 0.00006 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00005 -0.00007 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00008 0.00001 -0.00005 0.00004 0.00003 -0.00008 0.00005 -0.00003 0.00004 -0.00001 -0.00006 -0.00006 0.00011 0.00000 0.00003 -0.00002 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00012 -0.00006 -0.00005 -0.00016 -0.00002 -0.00005 0.00006 0.00004 0.00011 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00000 0.00029 0.00026 0.00035 -0.00016 -0.00020 -0.00010 -0.00011 -0.00015 -0.00005 0.00003 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00025 0.00024 0.00030 0.00024 0.00023 0.00029 0.00027 0.00025 0.00032 -0.00026 -0.00031 -0.00023 -0.00025 -0.00030 -0.00022 -0.00029 -0.00035 -0.00027 0.00017 0.00012 0.00021 0.00017 0.00013 0.00009 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00006 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00012 0.00010 0.00016 0.00014 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00006 0.00001 0.00013 0.00016 0.00010 -0.00009 -0.00007 -0.00013 -0.00024 0.00012 0.00000 0.00001 -0.00008 0.00005 -0.00003 -0.00009 -0.00009 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00020 0.00004 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00006 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00004 -0.00003 0.00006 -0.00011 0.00005 0.00000 -0.00007 0.00003 0.00003 0.00009 -0.00003 -0.00004 -0.00001 0.00007 -0.00005 -0.00003 -0.00004 0.00007 0.00002 0.00000 -0.00003 -0.00003 0.00008 -0.00005 -0.00003 0.00006 -0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00016 -0.00004 -0.00012 0.00008 0.00010 0.00003 -0.00002 -0.00010 -0.00008 0.00014 -0.00003 -0.00004 -0.00003 0.00000 -0.00004 0.00005 0.00008 0.00137 0.00145 0.00142 -0.00108 -0.00108 -0.00104 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0.00012 -0.00005 0.00001 -0.00002 0.00008 -0.00009 0.00009 -0.00007 -0.00004 0.00004 0.00004 0.00011 -0.00003 -0.00012 -0.00001 0.00002 -0.00001 0.00000 -0.00012 0.00012 -0.00001 0.00004 -0.00003 -0.00009 0.00003 0.00006 -0.00003 0.00008 -0.00005 -0.00001 0.00008 -0.00007 0.00004 -0.00001 -0.00002 0.00028 -0.00010 -0.00018 -0.00008 0.00008 -0.00002 0.00005 -0.00005 0.00003 0.00016 -0.00003 -0.00004 -0.00002 0.00002 -0.00009 0.00008 0.00008 0.00166 0.00171 0.00178 -0.00124 -0.00128 -0.00114 -0.00086 -0.00091 -0.00076 0.00017 -0.00002 -0.00009 -0.00027 -0.00030 -0.00033 0.00006 0.00003 0.00008 0.00031 -0.00003 0.00000 0.00195 0.00207 0.00212 0.00195 0.00206 0.00211 0.00202 0.00213 0.00218 -0.00197 -0.00210 -0.00201 -0.00204 -0.00217 -0.00208 -0.00214 -0.00226 -0.00217 0.00126 0.00103 0.00135 0.00111 0.00125 0.00102 -0.00002 -0.00005 0.00001 -0.00002 0.00009 0.00027 0.00005 0.00023 -0.00005 -0.00005 -0.00002 -0.00002 -0.00004 0.00000 -0.00022 -0.00018 0.00070 0.00070 0.00089 0.00089 0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00017 0.00023 0.00007 0.00009 0.00016 0.00000 0.00007 0.00013 -0.00003 2.64439 2.82034 2.38334 2.79691 2.65091 2.64235 2.52795 2.67533 2.96888 2.07945 2.07958 2.96721 2.08328 2.08321 2.83552 2.08645 2.08655 2.74614 2.69612 2.66314 2.68712 2.80139 2.66720 2.06781 2.67487 2.06540 2.06884 2.88243 2.08854 2.08859 2.08880 2.08521 2.08519 2.02051 1.98201 2.42597 1.87520 1.80951 1.80444 1.92576 1.92545 1.96910 1.96923 1.87032 1.88382 1.92214 1.92255 1.93133 1.93174 1.87269 1.81159 1.95892 1.95906 1.93475 1.93467 1.86633 1.98850 1.94289 2.35180 1.81088 2.36841 2.10390 1.94069 2.23347 2.10903 2.04126 2.13824 2.10369 2.06706 2.08835 2.12778 2.13470 2.05338 2.09511 2.11044 2.09117 2.08157 2.12442 1.96309 2.19568 1.86235 1.89239 1.89233 1.96469 1.96442 1.88532 1.91552 1.93658 1.93642 1.89071 1.89085 1.89253 0.00012 3.14149 -3.13353 -1.01316 1.02964 -0.00471 -2.11465 2.10524 3.13791 1.02797 -1.03532 -3.14089 0.00060 0.00000 3.14148 3.14069 -0.00199 0.00009 3.14059 -0.00008 -3.14154 0.00014 -3.14097 0.00683 -2.10329 2.11770 2.08713 -0.02299 -2.08518 -2.07317 2.09990 0.03770 -0.00655 -2.09679 2.08368 2.09783 0.00758 -2.09513 -2.11167 2.08127 -0.02145 0.00382 -3.13791 2.11043 -1.03130 -2.10293 1.03852 -0.00014 3.14100 -3.14085 0.00029 -3.14048 0.00122 -0.00011 3.14159 3.14084 -0.00058 -0.00022 3.14154 -0.00013 -3.14155 3.14136 -0.00006 -3.13655 0.00481 0.00515 -3.13667 -0.00002 3.14156 3.14140 -0.00021 0.00020 -3.14137 -3.14157 0.00005 -3.14116 -1.05213 1.05293 1.06819 -3.12597 -1.02091 -1.06754 1.02148 3.12654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000018 0.006441 0.001503 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.157670e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 11 12 12 13 13 14 16 16 16 17 17 17 15 16 15 5 8 9 8 10 6 18 19 7 20 21 8 22 23 10 11 12 13 15 14 24 14 25 26 17 27 28 29 30 31 1.3995 1.4925 1.2612 1.4801 1.4028 1.3982 1.3377 1.4158 1.5711 1.1004 1.1005 1.5702 1.1024 1.1024 1.5005 1.1041 1.1041 1.4532 1.4267 1.4092 1.4219 1.4822 1.4114 1.0942 1.4154 1.093 1.0948 1.5253 1.1052 1.1052 1.1054 1.1034 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 5 5 8 8 3 3 3 6 6 18 5 5 5 7 7 20 6 6 6 8 8 22 3 3 4 3 3 10 4 4 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 2 1 1 1 17 17 27 16 16 16 29 29 30 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 16 16 16 17 17 17 17 17 17 16 8 9 9 10 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 4 7 7 10 11 11 9 12 12 13 15 15 14 24 24 14 25 25 13 26 26 2 11 11 17 27 28 27 28 28 29 30 31 30 31 31 115.7685 113.5616 138.9958 107.4426 103.6748 103.3863 110.3398 110.3261 112.818 112.8215 107.1643 107.9348 110.1312 110.1492 110.6624 110.6751 107.3017 103.7983 112.2354 112.2438 110.8469 110.8503 106.9392 113.9329 111.3182 134.7489 103.7562 135.7066 120.5372 111.1935 127.9663 120.8402 116.9604 122.5105 120.5291 118.4354 119.6485 121.9161 122.3096 117.6455 120.0449 120.9172 119.8161 119.2668 121.7041 112.4827 125.8133 106.7093 108.4212 108.4235 112.5656 112.5559 108.0193 109.7424 110.9593 110.9509 108.3306 108.3369 108.439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 15 15 15 8 8 8 9 9 9 5 5 9 9 5 5 8 8 10 10 8 8 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 3 3 11 11 3 3 10 10 4 4 9 9 9 9 15 15 9 9 13 13 10 10 24 24 11 11 25 25 1 1 1 27 27 27 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 5 5 8 8 8 8 9 9 9 9 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 11 17 27 28 6 18 19 6 18 19 4 7 4 7 10 11 10 11 3 7 9 12 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 3 4 3 4 3 4 4 12 4 12 13 15 13 15 14 24 14 24 14 25 14 25 1 2 1 2 13 26 13 26 12 26 12 26 29 30 31 29 30 31 29 30 0.0023 179.9896 -179.6329 -58.1476 58.892 -0.199 -121.0872 120.6865 179.8385 58.9504 -59.276 -179.9692 0.0353 0.005 180.0094 179.9653 -0.0951 0.0014 179.941 -0.009 -180.0148 0.0097 -179.9641 0.2794 -120.6285 121.2135 119.4725 -1.4353 -119.5934 -118.8992 120.1929 2.0349 -0.2621 -120.0168 119.5011 120.3136 0.5589 -119.9232 -120.8675 119.3778 -1.1043 0.1463 -179.848 120.8418 -59.1526 -120.561 59.4447 -0.0069 179.969 -179.958 0.018 -179.9413 0.0544 -0.0094 179.9863 179.9598 -0.0304 -0.0117 179.9981 -0.0047 -179.9974 179.9995 0.0068 -179.7515 0.2352 0.2441 -179.7692 -0.0024 179.9979 179.9876 -0.0122 0.0109 -179.9893 -179.9965 0.0033 -179.9848 -60.2961 60.3241 61.1972 -179.1141 -58.4939 -61.1694 58.5193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,16,14,6,13,12,7,5,11,10,8,9,15,4,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31OO1NN2CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s4s9;s9;s10;s11;s12s13;s1s2s11;s1;s16;s5;s5;s6;s6;s7;s7;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250593 0.000000 4.492772 3.059517 0.000000 6.013628 5.159187 2.300666 0.000000 4.791464 2.791737 1.476249 3.622742 0.000000 6.335128 4.334312 2.370425 3.745246 1.553937 0.000000 6.858094 5.175376 2.386833 2.635663 2.529923 1.556566 0.000000 5.811846 4.493592 1.434129 1.333678 2.439588 2.413023 1.488075 0.000000 3.664132 2.964694 1.386991 2.365573 2.676844 3.756945 3.599414 2.278096 0.000000 4.836259 4.418899 2.248207 1.420846 3.723475 4.379778 3.672697 2.185852 1.457823 0.000000 2.345410 2.424916 2.579577 3.691511 3.481202 4.835381 4.932214 3.677039 1.408471 2.494017 0.000000 5.010872 5.198989 3.575179 2.549560 5.030068 5.774867 5.033254 3.557061 2.473299 1.398066 2.880649 0.000000 2.707059 3.661954 3.756806 4.200750 4.832544 6.101678 5.977095 4.581384 2.395955 2.795721 1.400035 2.445754 0.000000 4.112981 4.872978 4.136626 3.764674 5.458423 6.488340 6.018183 4.535396 2.787112 2.396381 2.454312 1.393589 1.406484 0.000000 1.375408 1.216841 3.149813 4.864295 3.432598 4.968285 5.495891 4.511993 2.504213 3.846475 1.470674 4.351323 2.511594 3.809017 0.000000 1.471837 2.661849 5.504645 7.281297 5.451771 6.996157 7.770837 6.904272 4.916582 6.197407 3.712809 6.467811 4.177094 5.581899 2.422227 0.000000 2.347187 4.124107 6.792201 8.354779 6.892094 8.444439 9.123303 8.142910 6.010837 7.140919 4.670341 7.147812 4.715565 6.045717 3.642507 1.513014 0.000000 4.549204 2.490874 2.138689 4.288559 1.111743 2.236740 3.302644 3.195251 3.063782 4.231955 3.590271 5.447535 4.951470 5.719923 3.273379 5.055917 6.511959 0.000000 4.549437 2.491613 2.138687 4.288235 1.111734 2.236708 3.302303 3.194972 3.063728 4.231731 3.590389 5.447329 4.951514 5.719832 3.273747 5.056299 6.511098 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85931 0.94687 0.89139 1.00215 1.17940 1.25980 0.15788 0.37778 0.46946 1.13241 0.85926 0.96592 0.85107 1.30503 1.08333 1.03491 0.43339 0.20104 0.38525 1.15924 0.83092 0.83008 0.71910 0.97620 0.97413 1.12304 0.12218 0.11263 0.42509 1.15978 0.83030 0.88484 0.76492 1.04234 0.98046 0.89383 0.17323 0.01549 0.28493 1.17433 0.81424 0.73697 0.62701 0.91940 0.73471 0.97216 0.04494 0.06046 0.24423 1.17427 0.81423 0.72300 0.63924 0.83514 0.89179 0.93937 0.06083 0.14125 0.24941 1.17421 0.81424 0.72194 0.65766 0.91096 0.84355 0.94330 0.15182 0.06849 0.23431 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0.51046 0.25742 0.51045 0.25742 1.6880 -2.5609 0.0419 3.0675 -88.1447 -92.0928 -99.5199 9.7808 0.4070 0.0042 5.1077 1.1597 -6.2674 9.7808 0.4070 0.0042 47.9846 39.9534 -26.5298 -13.0495 -47.8202 -6.1772 -6.7520 -5.3275 -8.4027 -0.1485 -3887.6517 -1653.6511 -139.8271 4.9568 -37.5294 -15.3922 3.8296 -48.6368 -1.2389 -953.5571 -707.0878 -328.4858 -3.3600 -15.9003 -9.5225 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 0 216.15129999999988 AuxInfo=1/0/N:17,16,14,6,13,12,7,5,11,10,8,9,15,4,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31OO1NN2CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s4s9;s9;s10;s11;s12s13;s1s2s11;s1;s16;s5;s5;s6;s6;s7;s7;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324778 0.000000 4.602367 3.114121 0.000000 6.084746 5.197474 2.297852 0.000000 4.939762 2.879784 1.480058 3.618070 0.000000 6.498300 4.440773 2.394943 3.749591 1.571134 0.000000 6.985811 5.260608 2.397916 2.620570 2.540310 1.570161 0.000000 5.878975 4.516907 1.402841 1.337749 2.412149 2.416772 1.500509 0.000000 3.739383 2.992428 1.398239 2.367257 2.696136 3.792937 3.614906 2.258087 0.000000 4.892052 4.441249 2.243490 1.415792 3.722996 4.390693 3.661486 2.165537 1.453212 0.000000 2.396279 2.444452 2.616528 3.705721 3.536456 4.904624 4.974329 3.676369 1.426685 2.500821 0.000000 5.064074 5.237326 3.589704 2.538763 5.052392 5.798964 5.023274 3.544999 2.489482 1.409245 2.900611 0.000000 2.740553 3.702674 3.804329 4.213889 4.901900 6.179092 6.018203 4.588205 2.428317 2.809763 1.421914 2.459317 0.000000 4.154522 4.923085 4.182387 3.777919 5.519235 6.553250 6.045593 4.546124 2.826283 2.423239 2.485310 1.411367 1.415435 0.000000 1.399530 1.261216 3.235708 4.915170 3.554703 5.105508 5.602218 4.557249 2.550576 3.876789 1.482212 4.382440 2.521901 3.835211 0.000000 1.492462 2.724682 5.613956 7.360539 5.601477 7.165224 7.908281 6.975857 4.993435 6.261234 3.768650 6.536974 4.232506 5.645529 2.449946 0.000000 2.421400 4.217578 6.956304 8.504628 7.076114 8.645754 9.304709 8.272579 6.160268 7.286812 4.806698 7.310714 4.867555 6.206642 3.722118 1.525342 0.000000 4.701908 2.580290 2.129253 4.273926 1.100421 2.240614 3.302839 3.156064 3.072954 4.223334 3.640543 5.466176 5.020771 5.779199 3.394653 5.213446 6.695479 0.000000 4.710441 2.584711 2.129124 4.271634 1.100477 2.240700 3.298905 3.153442 3.074267 4.222882 3.644383 5.466422 5.024218 5.781097 3.400794 5.222763 6.708318 1.771082 0.000000 7.004144 4.883868 3.149896 4.460553 2.208164 1.102407 2.214110 3.173865 4.504344 5.118466 5.548965 6.509626 6.838177 7.246461 5.640884 7.568180 9.059634 2.377528 2.967855 0.000000 7.011166 4.885763 3.154184 4.465795 2.208374 1.102377 2.214249 3.177898 4.510064 5.124718 5.555151 6.516679 6.845287 7.253930 5.646023 7.574221 9.069165 2.964741 2.378066 1.775778 0.000000 7.673820 5.985964 3.151440 3.000060 3.304084 2.235281 1.104100 2.156321 4.271418 4.155117 5.634854 5.439765 6.608882 6.535982 6.307545 8.608405 9.990723 3.817624 4.204598 2.377002 2.965364 0.000000 7.673365 5.981942 3.149697 3.001563 3.300576 2.235413 1.104133 2.156389 4.270344 4.155580 5.633699 5.440832 6.608555 6.536541 6.305553 8.607429 9.992684 4.204875 3.807915 2.968304 2.377445 1.774406 0.000000 6.129052 6.313711 4.410685 2.826356 5.890743 6.438651 5.444170 4.059144 3.478510 2.170000 3.994750 1.094221 3.460579 2.195949 5.476650 7.609888 8.327993 6.357642 6.357122 7.137568 7.144622 5.743011 5.744862 0.000000 2.328126 3.960666 4.737221 5.305929 5.683374 7.060756 7.028011 5.630572 3.413496 3.902719 2.158389 3.446270 1.092972 2.178802 2.699669 3.734596 4.069708 5.691960 5.696324 7.686808 7.693990 7.632146 7.631668 4.363213 0.000000 4.754940 5.855718 5.274855 4.696566 6.612371 7.639163 7.075986 5.576038 3.920766 3.419322 3.463996 2.174157 2.171875 1.094759 4.693525 6.209747 6.533570 6.849763 6.851749 8.327098 8.334891 7.527329 7.528195 2.534276 2.497882 0.000000 2.119292 2.658440 5.616385 7.488336 5.435792 6.960047 7.810899 6.991780 5.162213 6.486502 4.077249 6.888020 4.711479 6.105652 2.701164 1.105208 2.200452 4.848926 5.172444 7.207304 7.428271 8.417929 8.601947 7.966862 4.334611 6.737503 0.000000 2.119331 2.668636 5.627994 7.496717 5.450945 6.977375 7.825008 7.003126 5.169411 6.492095 4.080751 6.889789 4.709497 6.103908 2.706622 1.105220 2.200342 5.179705 4.872055 7.442934 7.230501 8.617999 8.429428 7.968356 4.328356 6.733097 1.788493 0.000000 3.393943 4.854021 7.776665 9.456691 7.732114 9.284801 10.071183 9.131190 7.094336 8.285975 5.788564 8.378600 5.948554 7.301543 4.582624 2.165075 1.105359 7.288145 7.300923 9.640617 9.649430 10.761445 10.762993 9.407992 5.173234 7.638821 2.548809 2.548496 0.000000 2.676523 4.648302 7.184361 8.577554 7.427488 8.989620 9.550095 8.448135 6.288026 7.311660 4.907566 7.210699 4.778465 6.039168 4.004390 2.179040 1.103392 7.197734 6.987876 9.516639 9.359098 10.300952 10.148718 8.185447 3.901192 6.263597 3.114688 2.549371 1.790656 0.000000 2.676628 4.642470 7.175409 8.570455 7.416432 8.976236 9.538662 8.438900 6.282307 7.306945 4.904870 7.209318 4.780727 6.041270 4.000818 2.178929 1.103386 6.963285 7.200779 9.333375 9.512917 10.134136 10.292741 8.184319 3.908472 6.268708 2.549222 3.114537 1.790721 1.790277 0.000000 0.7946759 0.3144285 0.2269049 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7660 LenP2D= 25300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.461544193426 -762.448785050745 0.012759142681 -762.684402167516 -0.235617116772 -762.699708507050 -0.015306339534 -762.760068722812 -0.060360215762 -762.765001103766 -0.004932380954 -762.765767933279 -0.000766829512 -762.765846168110 -0.000078234831 -762.765856606445 -0.000010438335 -762.765896176599 -0.000039570154 -762.765896278768 -0.000000102169 -762.765896371463 -0.000000092695 -762.765896464187 -0.000000092724 -762.765896472812 -0.000000008625 -762.765896474123 -0.000000001311 -762.765896474141 -0.000000000018 -762.765896474151 -0.000000000010 -762.765896474 17 7.596233216656e+02 -4.129434496179e+03 1.431539000830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.64104444e-01 -1.00753971e+00 1.64779125e-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 8 8 7 7 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 0.009336446 0.015866157 0.000191191 -0.021712969 -0.061034695 -0.000435463 -0.013353943 0.001955034 -0.000346768 -0.003196461 0.004423662 -0.000082141 0.008809140 -0.002236335 0.000217730 -0.004014253 -0.009860901 -0.000067956 -0.014685921 0.000803562 -0.000353683 0.029445235 -0.001107827 0.000709803 -0.014633328 0.003047887 -0.000355659 -0.004800480 -0.016640178 -0.000102661 -0.004013198 -0.010683348 -0.000080282 -0.013126354 0.004236495 -0.000318691 0.012331337 0.010406793 0.000289585 0.010310779 0.007972635 0.000247783 0.015024069 0.049059818 0.000298361 -0.000869501 0.002633203 -0.000037234 0.008644849 0.000941253 0.000201096 -0.003771664 0.002410889 -0.005519757 -0.004033130 0.002430385 0.005315631 0.000402852 0.000201882 -0.000141475 0.000380809 0.000200702 0.000170447 0.001006201 0.000911921 -0.001503385 0.000926141 0.000915946 0.001548118 -0.001644134 0.001753314 -0.000040063 -0.001455229 -0.001423753 -0.000040343 0.001529133 0.003542252 0.000030629 0.002602206 -0.003524991 -0.000828640 0.002579770 -0.003504427 0.000980410 0.004183584 -0.004153034 0.000106732 -0.001010292 0.000214145 -0.003966181 -0.001191697 0.000241555 0.003912865 0.061034695 0.010504534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.774087533841 -762.774137290740 -0.000049756899 -762.774132390073 0.000004900667 -762.774138264109 -0.000005874037 -762.774138423544 -0.000000159435 -762.774138455941 -0.000000032396 -762.774138462004 -0.000000006063 -762.774138462459 -0.000000000455 -762.774138462494 -0.000000000035 -762.774138462528 -0.000000000034 -762.774138463 10 7.591309939701e+02 -4.105768405706e+03 1.420017428842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.801813 -18.755123 -14.053852 -13.983957 -10.027849 -9.962692 -9.956868 -9.952691 -9.941323 -9.929291 -9.929098 -9.917984 -9.915692 -9.909678 -9.909022 -9.904944 -9.896774 -1.003286 -0.942127 -0.924084 -0.820904 -0.779370 -0.735872 -0.712316 -0.685399 -0.660932 -0.652183 -0.601848 -0.576600 -0.551371 -0.543726 -0.523022 -0.496980 -0.470305 -0.456738 -0.450894 -0.434958 -0.421808 -0.419374 -0.399723 -0.389503 -0.385904 -0.376416 -0.371688 -0.370746 -0.359198 -0.351109 -0.343622 -0.329372 -0.323959 -0.323761 -0.318397 -0.315614 -0.297798 -0.284060 -0.263521 -0.254421 -0.226399 -0.217123 -0.205014 -0.201901 -0.084209 -0.022258 -0.012745 0.029287 0.054187 0.062847 0.077307 0.085908 0.096801 0.105589 0.111361 0.115754 0.129859 0.132298 0.133390 0.136438 0.149647 0.155573 0.162376 0.167426 0.173381 0.182910 0.187962 0.195581 0.202316 0.204264 0.209251 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41.567563 29.115669 29.116815 22.044217 22.046648 15.955895 15.954095 15.959768 15.953660 15.958505 15.953479 15.953018 15.956797 15.958099 15.954585 15.954484 15.955794 15.956574 2.473428 1.787705 2.796015 1.912296 1.590770 1.521652 1.582084 1.625753 1.672129 1.663863 1.634715 1.515011 1.548847 1.541924 1.554297 1.667286 1.570358 1.549520 0.934147 1.117859 1.590594 1.291163 2.018671 1.089440 1.627793 1.034715 1.491106 1.322731 1.455009 1.301207 1.403511 1.354180 1.516153 1.130022 1.536933 1.167931 2.070285 1.202633 1.420530 2.232538 2.449129 1.950840 1.332099 1.568523 1.800043 1.736430 1.811992 1.945370 2.164907 1.427920 1.217581 1.230556 1.268447 1.160624 1.480398 1.218754 1.519433 1.522390 1.695346 1.375163 1.176277 1.496127 1.116461 1.653340 1.263451 1.387893 1.211282 1.651374 1.467061 2.139565 1.572245 1.053926 1.834254 1.466769 1.566928 1.382940 1.159551 1.098954 1.761715 1.459051 1.602846 1.742771 1.235003 1.577214 2.175646 1.769356 1.631247 1.154326 2.073111 1.338478 1.774514 1.917716 2.044618 1.026566 1.350655 1.788096 1.920582 1.302548 2.028245 2.467137 2.341131 1.406336 2.758668 2.318246 1.459402 2.655580 2.388359 2.621902 2.355554 2.658191 1.846933 1.603648 2.499037 1.482311 2.329468 2.454290 2.058007 2.357620 3.217562 2.061862 2.159907 2.385907 2.416885 2.440125 2.427450 2.516613 2.352627 2.727629 2.557749 2.866326 2.969476 2.820817 2.760313 2.734671 3.012656 3.034705 2.809877 2.952285 2.897640 2.943916 2.846809 2.470134 2.751175 2.474919 2.774490 2.643466 2.797363 2.910731 2.923508 2.639102 2.770995 2.981139 2.632412 2.744982 3.017362 2.913718 2.780181 2.930251 3.032237 3.254814 3.889639 3.933590 5.035546 5.421395 57.410662 57.413887 57.405352 57.406416 57.409980 57.405543 57.393110 57.398147 57.389661 57.376391 57.392168 57.399406 57.381766 80.071888 80.068294 105.848699 105.840345 7.591309939701D+02 PT1606.600S 2018-03-28T15:52:55.000+02:00 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 O O N N 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 -0.276375 -0.251593 -0.272607 -0.030118 -0.328465 -0.468535 -0.520477 0.123703 0.161673 0.014581 0.141592 -0.361557 -0.356172 -0.217266 0.188540 -0.224023 -0.684452 0.249430 0.249369 0.238048 0.238040 0.251359 0.251342 0.256614 0.268152 0.231163 0.225678 0.225745 0.212359 0.232124 0.232127 0.00000 -9.96269 -9.95687 -9.95269 -9.94132 -9.92929 -9.92910 -9.91798 -9.91569 -9.90968 -9.90902 -9.90494 -9.89677 -1.00329 -0.94213 -0.92408 -0.82090 -0.77937 -0.73587 -0.71232 -0.68540 -0.66093 -0.65218 -0.60185 -0.57660 -0.55137 -0.54373 -0.52302 -0.49698 -0.47030 -0.45674 -0.45089 -0.43496 -0.42181 -0.41937 -0.39972 -0.38950 -0.38590 -0.37642 -0.37169 -0.37075 -0.35920 -0.35111 -0.34362 -0.32937 -0.32396 -0.32376 -0.31840 -0.31561 -0.29780 -0.28406 -0.26352 -0.25442 -0.22640 -0.21712 -0.20501 -0.20190 -0.08421 -0.02226 -0.01275 0.02929 0.05419 0.06285 0.07731 0.08591 0.09680 0.10559 0.11136 0.11575 0.12986 0.13230 0.13339 0.13644 0.14965 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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 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 -18.80181 -18.75512 -14.05385 -13.98396 -10.02785 -9.96269 -9.95687 -9.95269 -9.94132 -9.92929 -9.92910 -9.91798 -9.91569 -9.90968 -9.90902 -9.90494 -9.89677 -1.00329 -0.94213 -0.92408 -0.82090 -0.77937 -0.73587 -0.71232 -0.68540 -0.66093 -0.65218 -0.60185 -0.57660 -0.55137 -0.54373 -0.52302 -0.49698 -0.47030 -0.45674 -0.45089 -0.43496 -0.42181 -0.41937 -0.39972 -0.38950 -0.38590 -0.37642 -0.37169 -0.37075 -0.35920 -0.35111 -0.34362 -0.32937 -0.32396 -0.32376 -0.31840 -0.31561 -0.29780 -0.28406 -0.26352 -0.25442 -0.22640 -0.21712 -0.20501 -0.20190 -0.08421 -0.02226 -0.01275 0.02929 0.05419 0.06285 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85928 0.94949 0.90316 0.98695 1.16821 1.26043 0.17296 0.38291 0.47080 1.13250 0.85919 0.96928 0.87041 1.29447 1.05925 1.03141 0.44400 0.22096 0.39740 1.15922 0.83093 0.83111 0.71057 0.98070 0.97595 1.12322 0.10231 0.11920 0.42119 1.15980 0.83026 0.88685 0.77061 1.04006 0.97615 0.89634 0.17118 0.01759 0.28712 1.17433 0.81424 0.73861 0.62357 0.91764 0.73106 0.97958 0.05614 0.06136 0.24171 1.17429 0.81425 0.72271 0.64569 0.82780 0.88878 0.93949 0.06622 0.14199 0.24478 1.17422 0.81424 0.72241 0.65914 0.90747 0.83869 0.94449 0.15426 0.06835 0.23339 1.17446 0.81402 0.78040 0.31530 0.82588 0.90458 0.80494 0.01354 0.02915 0.22113 1.17430 0.81385 0.75520 0.34283 0.92757 0.83655 0.83049 -0.09379 0.03435 0.19946 1.17436 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0.000005166 -0.000001503 0.000013037 -0.000019209 0.000004435 0.000069355 -0.000026117 0.000015999 -0.000040808 -0.000017823 0.000006634 0.000042530 0.000020247 -0.000011023 0.000012412 0.000004867 0.000024629 -0.000001253 0.000026491 -0.000010638 -0.000051931 0.000039902 0.000001145 -0.000056231 -0.000036171 -0.000008715 -0.000052804 0.000049161 0.000012386 -0.000045020 0.000003041 -0.000000566 0.000033870 -0.000000170 -0.000004129 0.000021556 0.000022241 -0.000000595 0.000238579 -0.000113291 -0.000002323 -0.000017080 0.000003220 0.000022206 -0.000007667 -0.000053767 0.000001812 0.000002972 0.000002842 -0.000018426 -0.000001927 0.000015325 0.000002002 -0.000003473 0.000005119 0.000012551 -0.000006214 -0.000015753 0.000007249 -0.000020487 0.000003760 -0.000014200 -0.000002718 0.000006773 -0.000009547 0.000001171 0.000014084 -0.000000668 -0.000005373 0.000006377 0.000000832 0.000007830 0.000011381 -0.000000187 -0.000000180 -0.000009714 -0.000002771 0.000005501 -0.000003714 -0.000010794 -0.000000468 0.000004490 -0.000002582 0.000002877 0.000018505 -0.000023936 -0.000000394 0.000017263 0.000022658 216.15129999999988 AuxInfo=1/0/N:17,16,14,6,13,12,7,5,11,10,8,9,15,4,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31OO1NN2CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s4s9;s9;s10;s11;s12s13;s1s2s11;s1;s16;s5;s5;s6;s6;s7;s7;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000285765 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,16,14,6,13,12,7,5,11,10,8,9,15,4,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31OO1NN2CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s4s9;s9;s10;s11;s12s13;s1s2s11;s1;s16;s5;s5;s6;s6;s7;s7;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5815.inp" -scrdir="/scratch/" chk=000285765-Freq.chk nprocshared=4 mem=3GB #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 000285765 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 16 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000254 0.000048 0.029684 0.008883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.8458880433 198 464 198 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 216.15129999999988 AuxInfo=1/0/N:17,16,14,6,13,12,7,5,11,10,8,9,15,4,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31OO1NN2CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s4s9;s9;s10;s11;s12s13;s1s2s11;s1;s16;s5;s5;s6;s6;s7;s7;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324779 0.000000 4.602368 3.114120 0.000000 6.084746 5.197473 2.297851 0.000000 4.939763 2.879784 1.480057 3.618069 0.000000 6.498300 4.440772 2.394942 3.749590 1.571133 0.000000 6.985811 5.260608 2.397916 2.620569 2.540310 1.570162 0.000000 5.878975 4.516906 1.402840 1.337749 2.412148 2.416772 1.500509 0.000000 3.739383 2.992427 1.398240 2.367257 2.696136 3.792937 3.614905 2.258087 0.000000 4.892053 4.441249 2.243490 1.415792 3.722996 4.390693 3.661486 2.165537 1.453212 0.000000 2.396280 2.444452 2.616529 3.705721 3.536456 4.904624 4.974328 3.676369 1.426685 2.500822 0.000000 5.064074 5.237325 3.589703 2.538763 5.052391 5.798964 5.023273 3.544998 2.489482 1.409244 2.900611 0.000000 2.740553 3.702673 3.804329 4.213889 4.901900 6.179092 6.018202 4.588205 2.428316 2.809763 1.421913 2.459317 0.000000 4.154522 4.923084 4.182388 3.777919 5.519235 6.553250 6.045593 4.546124 2.826283 2.423239 2.485310 1.411368 1.415435 0.000000 1.399531 1.261216 3.235708 4.915169 3.554703 5.105507 5.602217 4.557249 2.550575 3.876789 1.482212 4.382439 2.521901 3.835210 0.000000 1.492462 2.724682 5.613956 7.360538 5.601477 7.165224 7.908281 6.975857 4.993435 6.261234 3.768650 6.536974 4.232506 5.645528 2.449947 0.000000 2.421399 4.217579 6.956305 8.504628 7.076115 8.645754 9.304709 8.272579 6.160268 7.286813 4.806698 7.310715 4.867554 6.206642 3.722118 1.525342 0.000000 4.701909 2.580290 2.129253 4.273926 1.100421 2.240613 3.302839 3.156063 3.072955 4.223334 3.640544 5.466176 5.020771 5.779200 3.394654 5.213447 6.695479 0.000000 4.710442 2.584711 2.129124 4.271633 1.100477 2.240699 3.298905 3.153442 3.074268 4.222882 3.644384 5.466422 5.024218 5.781098 3.400794 5.222763 6.708318 1.771082 0.000000 7.004145 4.883867 3.149895 4.460552 2.208164 1.102407 2.214110 3.173865 4.504344 5.118466 5.548965 6.509625 6.838176 7.246462 5.640884 7.568180 9.059634 2.377527 2.967854 0.000000 7.011166 4.885762 3.154183 4.465794 2.208373 1.102377 2.214249 3.177898 4.510064 5.124718 5.555151 6.516678 6.845286 7.253929 5.646022 7.574221 9.069165 2.964740 2.378065 1.775778 0.000000 7.673820 5.985963 3.151440 3.000060 3.304084 2.235282 1.104100 2.156321 4.271419 4.155116 5.634854 5.439765 6.608882 6.535982 6.307545 8.608406 9.990723 3.817624 4.204598 2.377003 2.965364 0.000000 7.673365 5.981942 3.149696 3.001562 3.300575 2.235414 1.104133 2.156389 4.270344 4.155579 5.633699 5.440831 6.608555 6.536541 6.305552 8.607429 9.992684 4.204875 3.807915 2.968305 2.377445 1.774406 0.000000 6.129052 6.313710 4.410685 2.826356 5.890743 6.438651 5.444170 4.059144 3.478510 2.170000 3.994750 1.094221 3.460579 2.195950 5.476650 7.609888 8.327993 6.357642 6.357123 7.137568 7.144622 5.743011 5.744862 0.000000 2.328125 3.960665 4.737221 5.305928 5.683373 7.060755 7.028010 5.630571 3.413496 3.902719 2.158388 3.446270 1.092972 2.178801 2.699668 3.734595 4.069708 5.691960 5.696324 7.686807 7.693989 7.632146 7.631667 4.363213 0.000000 4.754940 5.855717 5.274855 4.696565 6.612371 7.639163 7.075985 5.576037 3.920765 3.419322 3.463996 2.174158 2.171876 1.094759 4.693525 6.209747 6.533570 6.849763 6.851750 8.327097 8.334891 7.527329 7.528194 2.534275 2.497882 0.000000 2.119292 2.658440 5.616385 7.488336 5.435792 6.960047 7.810899 6.991779 5.162212 6.486503 4.077249 6.888020 4.711479 6.105652 2.701164 1.105208 2.200452 4.848926 5.172444 7.207304 7.428271 8.417929 8.601947 7.966862 4.334611 6.737503 0.000000 2.119331 2.668636 5.627994 7.496716 5.450945 6.977374 7.825007 7.003125 5.169411 6.492095 4.080751 6.889789 4.709497 6.103907 2.706622 1.105220 2.200342 5.179705 4.872055 7.442933 7.230500 8.617999 8.429428 7.968356 4.328356 6.733097 1.788493 0.000000 3.393943 4.854021 7.776666 9.456691 7.732114 9.284801 10.071183 9.131190 7.094336 8.285975 5.788565 8.378600 5.948554 7.301543 4.582625 2.165075 1.105360 7.288145 7.300923 9.640617 9.649430 10.761446 10.762993 9.407993 5.173235 7.638821 2.548809 2.548496 0.000000 2.676522 4.648302 7.184362 8.577554 7.427488 8.989619 9.550095 8.448135 6.288026 7.311660 4.907567 7.210699 4.778465 6.039168 4.004391 2.179039 1.103392 7.197734 6.987876 9.516639 9.359098 10.300952 10.148718 8.185447 3.901192 6.263597 3.114688 2.549371 1.790656 0.000000 2.676628 4.642470 7.175409 8.570455 7.416432 8.976236 9.538662 8.438900 6.282307 7.306946 4.904870 7.209318 4.780726 6.041269 4.000819 2.178929 1.103386 6.963286 7.200779 9.333375 9.512917 10.134137 10.292741 8.184319 3.908473 6.268708 2.549223 3.114537 1.790722 1.790276 0.000000 C13H14N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,16,14,6,13,12,7,5,11,10,8,9,15,4,3,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:31OO1NN2CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s4s7;s3;s4s9;s9;s10;s11;s12s13;s1s2s11;s1;s16;s5;s5;s6;s6;s7;s7;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7946760 0.3144285 0.2269049 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= 8515 NPrTT= 43764 LenC2= 7660 LenP2D= 25300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.473690620016 -762.421246010088 0.052444609929 -762.675570570644 -0.254324560556 -762.661467316222 0.014103254422 -762.747772679398 -0.086305363176 -762.772356292218 -0.024583612820 -762.773672087218 -0.001315795000 -762.773945276071 -0.000273188853 -762.773968181883 -0.000022905812 -762.774139529082 -0.000171347199 -762.774139269036 0.000000260047 -762.774139916230 -0.000000647194 -762.774140002887 -0.000000086657 -762.774140017441 -0.000000014554 -762.774140020169 -0.000000002728 -762.774140020252 -0.000000000083 -762.774140020241 0.000000000011 -762.774140020246 -0.000000000005 -762.774140020 18 7.591310714985e+02 -4.105768725342e+03 1.420017625780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023988. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 4.44D+02 1.29D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 2.00D+02 3.49D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 8.71D-01 9.79D-02. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 4.32D-04 2.06D-03. 72 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 5.48D-08 2.70D-05. 11 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 9.37D-12 3.56D-07. 2 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 1.65D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 457 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.454 7.748 188.613 -0.073 0.067 83.368 379.718 15.326 392.365 -0.214 0.315 134.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772.300S 2018-03-28T16:00:25.000+02:00 -18.80181 -18.75511 -14.05385 -13.98395 -10.02785 -9.96269 -9.95687 -9.95269 -9.94132 -9.92929 -9.92909 -9.91798 -9.91569 -9.90967 -9.90902 -9.90494 -9.89678 -1.00328 -0.94213 -0.92408 -0.82090 -0.77937 -0.73587 -0.71232 -0.68540 -0.66093 -0.65218 -0.60185 -0.57660 -0.55137 -0.54373 -0.52302 -0.49698 -0.47030 -0.45674 -0.45089 -0.43496 -0.42181 -0.41937 -0.39972 -0.38950 -0.38590 -0.37641 -0.37169 -0.37074 -0.35920 -0.35111 -0.34362 -0.32937 -0.32396 -0.32376 -0.31840 -0.31561 -0.29780 -0.28406 -0.26352 -0.25442 -0.22639 -0.21712 -0.20502 -0.20190 -0.08421 -0.02226 -0.01274 0.02929 0.05419 0.06285 0.07731 0.08591 0.09680 0.10559 0.11137 0.11576 0.12986 0.13230 0.13340 0.13644 0.14965 0.15557 0.16238 0.16743 0.17337 0.18291 0.18796 0.19558 0.20232 0.20426 0.20925 0.22217 0.22841 0.23069 0.24452 0.24899 0.25633 0.25646 0.26676 0.26944 0.27560 0.27615 0.28603 0.28856 0.30011 0.30848 0.31462 0.31700 0.32561 0.33108 0.33123 0.34844 0.36065 0.36275 0.37451 0.37658 0.38035 0.38093 0.38972 0.40012 0.41383 0.42053 0.42960 0.43900 0.44582 0.44616 0.45708 0.47832 0.50465 0.50943 0.52635 0.52781 0.55302 0.55486 0.55848 0.57275 0.60761 0.61777 0.64103 0.65156 0.65483 0.68475 0.70616 0.72039 0.74091 0.74806 0.77968 0.83829 0.83896 0.85756 0.86326 0.87771 0.89403 0.91437 0.92345 0.94980 0.96213 0.97139 0.98264 1.00033 1.01689 1.02401 1.04124 1.06306 1.06353 1.07812 1.08812 1.11727 1.12320 1.14673 1.14753 1.16929 1.19635 1.19754 1.23688 1.26600 1.27296 1.32574 1.44517 1.46742 1.48332 1.52112 1.71160 1.76203 22.31058 22.47288 22.49289 22.51752 22.53010 22.58752 22.60127 22.60862 22.62214 22.66340 22.67263 22.70714 22.78220 31.51509 31.57539 41.52183 41.56757 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 O O N N 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 -0.286576 -0.278895 -0.254415 -0.035956 -0.338163 -0.466008 -0.516629 0.116538 0.179339 0.011646 0.146704 -0.356775 -0.355711 -0.223251 0.186120 -0.220016 -0.674332 0.253513 0.253493 0.237745 0.237662 0.252556 0.252464 0.254768 0.268486 0.229408 0.227081 0.226966 0.211450 0.230367 0.230420 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 O O N N C C C C C C C C C C C C C -0.286576 -0.278895 -0.254415 -0.035956 0.168844 0.009399 -0.011609 0.116538 0.179339 0.011646 0.146704 -0.102007 -0.087225 0.006157 0.186120 0.234031 -0.002094 0.00000 6.24328453e-01 -1.00898024e+00 3.08137950e-03 2.18453657e+02 7.74796002e+00 1.88612898e+02 -7.29060212e-02 6.67801300e-02 8.33678825e+01 -98.9162 -6.6688 -2.1015 -0.0009 -0.0005 0.0002 9.1205 19.9498 56.6531 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 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 -98.8516 19.7872 56.6291 65.6411 90.3219 114.5670 133.6494 186.1412 186.9221 254.2994 268.9272 278.9587 299.2119 304.3210 365.7922 423.0337 482.1711 505.7755 569.2140 582.0346 597.0189 640.3931 676.6982 715.5367 722.2205 756.2397 765.6934 771.1042 795.3306 797.5086 820.3732 828.1340 905.9770 906.2606 933.9337 942.2434 959.7055 982.9734 1029.7467 1032.9784 1061.6822 1070.2045 1089.0926 1112.5886 1130.2356 1135.7418 1166.8991 1196.3430 1212.1058 1227.1142 1238.5487 1246.7835 1251.9612 1265.6092 1268.8010 1307.7028 1329.2146 1358.7571 1361.2504 1387.3592 1400.2164 1448.8394 1463.8993 1464.4239 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