Gaussian 09 GINC-KIMIK2076 CBGUSER 000188583 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4364.inp" -scrdir="/scratch/" chk=000188583.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 000188583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 3 4 6 20 4 5 12 6 13 7 8 14 15 9 16 10 17 11 18 11 19 21 1.4656 1.4623 1.4299 0.9843 1.5134 1.4877 1.0982 1.5182 1.0947 1.403 1.4014 1.1069 1.108 1.3972 1.0889 1.3973 1.0924 1.3993 1.0893 1.3986 1.0894 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 4 4 5 1 1 3 3 6 3 3 7 2 2 2 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 5 12 5 12 12 6 13 6 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 21 21 109.987 116.8544 112.7468 121.5516 119.1148 114.9479 114.8008 113.9631 120.9968 119.133 115.6504 119.1595 120.6296 120.2095 109.9881 110.2984 103.2728 111.7272 111.7615 109.4777 119.6656 120.3105 120.0227 119.7975 119.337 120.8654 120.1988 119.8565 119.9445 120.1109 119.8512 120.0378 120.0173 119.9688 120.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 5 5 12 12 1 1 4 4 12 12 1 1 1 3 3 3 13 13 13 3 3 8 8 3 3 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 14 15 6 13 6 13 7 8 7 8 7 8 2 14 15 2 14 15 2 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 21 10 21 9 21 9 21 -68.8761 54.8026 171.7085 -2.2266 153.6935 -157.5294 -1.6093 -166.8944 13.5321 -98.6779 81.7485 57.5816 -121.992 142.9474 20.1055 -102.9576 75.5667 -47.2752 -170.3382 -81.1452 156.0129 32.9499 -179.773 -0.1692 -0.1976 179.4062 179.6161 -0.2243 0.047 -179.7934 0.163 179.9959 -179.442 0.391 0.1389 -179.8084 179.9768 0.0294 0.0219 179.8889 -179.8109 0.0561 -0.1738 179.9594 179.7735 -0.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3596 LenP2D= 12990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.00D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00477 0.01147 0.01644 0.02077 0.02091 0.02103 0.02105 0.02109 0.02115 0.02119 0.02127 0.02257 0.02797 0.03664 0.05268 0.05959 0.11482 0.12530 0.13967 0.14138 0.15359 0.15999 0.16000 0.16001 0.16006 0.16028 0.16424 0.18263 0.21438 0.22001 0.22022 0.23334 0.23864 0.24095 0.25944 0.28033 0.29677 0.32767 0.32893 0.33351 0.33901 0.34198 0.34559 0.34886 0.34900 0.34938 0.35081 0.35388 0.41680 0.41870 0.42772 0.45415 0.45866 0.45900 0.47167 0.50793 RFO step: Lambda=-3.70127723D-09. 1 2 0.00076866 0.00000038 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.85092 2.85980 2.78443 1.87419 2.86031 2.83246 2.07780 2.87231 2.07631 2.68358 2.67831 2.09139 2.08198 2.66893 2.07406 2.67008 2.06968 2.67398 2.07063 2.67264 2.07053 2.07033 1.89327 2.05370 1.97424 2.15017 2.02331 2.00823 2.04203 1.98764 2.13114 2.04010 2.01119 2.08021 2.12072 2.08222 1.92382 1.95243 1.82790 1.93061 1.92724 1.89927 2.10101 2.09091 2.09125 2.09828 2.07108 2.11351 2.09606 2.09167 2.09543 2.09976 2.08961 2.09380 2.08891 2.09596 2.09827 -1.20306 0.95273 3.00709 -0.00933 2.64245 -2.65803 -0.00624 3.11742 -0.01657 -1.93090 1.21830 0.72164 -2.41235 2.75222 0.58380 -1.51970 1.53581 -0.63261 -2.73611 -1.12344 2.99132 0.88782 3.13100 -0.01755 -0.01803 3.11660 -3.13593 0.03259 0.01328 -3.10138 0.00919 -3.13985 -3.12544 0.00871 0.00028 -3.13464 3.11429 -0.02064 0.00451 3.13590 -3.12962 0.00178 -0.00925 -3.14063 3.12566 -0.00572 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00007 0.00000 0.00001 0.00006 -0.00009 0.00000 0.00013 -0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00008 -0.00003 0.00002 -0.00002 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00045 0.00046 0.00049 -0.00006 0.00003 -0.00023 -0.00014 0.00032 0.00034 0.00026 0.00028 0.00041 0.00043 0.00089 0.00089 0.00092 0.00081 0.00081 0.00083 0.00072 0.00072 0.00074 0.00000 0.00004 -0.00002 0.00002 -0.00006 -0.00009 -0.00003 -0.00007 0.00008 0.00003 0.00004 -0.00001 0.00003 0.00005 0.00006 0.00009 -0.00009 -0.00008 -0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00000 -0.00002 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00023 -0.00017 -0.00021 -0.00008 0.00003 -0.00010 0.00001 0.00033 0.00029 0.00034 0.00030 0.00035 0.00032 0.00052 0.00048 0.00049 0.00058 0.00054 0.00055 0.00046 0.00042 0.00043 0.00006 -0.00002 0.00009 0.00001 0.00005 -0.00005 0.00002 -0.00009 -0.00018 -0.00002 -0.00010 0.00006 -0.00004 -0.00009 0.00006 0.00001 0.00015 0.00013 0.00000 -0.00003 -0.00005 -0.00002 0.00001 0.00003 0.00016 0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00006 -0.00009 -0.00002 0.00001 0.00008 -0.00015 0.00001 0.00011 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00008 -0.00002 0.00000 0.00002 -0.00008 0.00000 -0.00001 0.00001 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 0.00023 0.00029 0.00028 -0.00014 0.00006 -0.00033 -0.00013 0.00065 0.00063 0.00059 0.00058 0.00076 0.00075 0.00141 0.00137 0.00141 0.00139 0.00135 0.00138 0.00118 0.00114 0.00117 0.00006 0.00002 0.00007 0.00003 -0.00001 -0.00014 -0.00002 -0.00015 -0.00010 0.00001 -0.00006 0.00005 -0.00001 -0.00004 0.00013 0.00010 0.00007 0.00005 -0.00004 -0.00005 -0.00001 0.00000 0.00002 0.00003 2.85108 2.85985 2.78440 1.87418 2.86031 2.83245 2.07779 2.87229 2.07632 2.68358 2.67829 2.09140 2.08198 2.66892 2.07407 2.67009 2.06968 2.67398 2.07063 2.67263 2.07053 2.07033 1.89329 2.05364 1.97415 2.15014 2.02332 2.00831 2.04187 1.98765 2.13125 2.04012 2.01114 2.08023 2.12070 2.08224 1.92389 1.95241 1.82790 1.93063 1.92716 1.89928 2.10100 2.09091 2.09125 2.09827 2.07108 2.11351 2.09606 2.09167 2.09543 2.09975 2.08961 2.09381 2.08891 2.09596 2.09827 -1.20283 0.95302 3.00737 -0.00947 2.64251 -2.65835 -0.00638 3.11806 -0.01593 -1.93031 1.21888 0.72240 -2.41160 2.75364 0.58518 -1.51829 1.53720 -0.63126 -2.73473 -1.12227 2.99246 0.88899 3.13106 -0.01753 -0.01796 3.11663 -3.13593 0.03245 0.01326 -3.10154 0.00910 -3.13984 -3.12549 0.00875 0.00027 -3.13468 3.11441 -0.02054 0.00457 3.13596 -3.12966 0.00172 -0.00926 -3.14063 3.12568 -0.00569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.004163 0.000769 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.124715e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 3 4 6 20 4 5 12 6 13 7 8 14 15 9 16 10 17 11 18 11 19 21 1.5086 1.5133 1.4735 0.9918 1.5136 1.4989 1.0995 1.52 1.0987 1.4201 1.4173 1.1067 1.1017 1.4123 1.0975 1.4129 1.0952 1.415 1.0957 1.4143 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 4 4 5 1 1 3 3 6 3 3 7 2 2 2 4 4 14 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 5 12 5 12 12 6 13 6 13 13 7 8 8 4 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 21 21 108.4762 117.6682 113.1153 123.1954 115.9274 115.063 116.9996 113.8837 122.1054 116.889 115.2325 119.1875 121.5084 119.3027 110.2265 111.866 104.7312 110.6159 110.4225 108.8204 120.3787 119.8003 119.8198 120.2223 118.6642 121.0951 120.0954 119.8438 120.0595 120.3071 119.7258 119.966 119.6856 120.0896 120.2222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 5 5 12 12 1 1 4 4 12 12 1 1 1 3 3 3 13 13 13 3 3 8 8 3 3 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 14 15 6 13 6 13 7 8 7 8 7 8 2 14 15 2 14 15 2 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 21 10 21 9 21 9 -68.9303 54.5873 172.2936 -0.5348 151.4011 -152.2937 -0.3578 178.6148 -0.9492 -110.6326 69.8035 41.3467 -138.2173 157.6908 33.4495 -87.0722 87.9953 -36.246 -156.7677 -64.3686 171.3901 50.8684 179.393 -1.0058 -1.0333 178.5679 -179.6755 1.8672 0.7611 -177.6963 0.5268 -179.8999 -179.0743 0.499 0.0163 -179.6018 178.4356 -1.1825 0.2583 179.6741 -179.314 0.1017 -0.5299 -179.9448 179.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644289 0.000000 1.465584 3.222339 0.000000 1.462268 2.415276 1.513421 0.000000 2.516190 3.345342 1.487744 2.619195 0.000000 2.511112 1.429850 2.638566 1.518221 3.074365 0.000000 3.789386 3.558650 2.493174 3.524524 1.403018 3.831245 0.000000 2.880834 4.063879 2.510366 3.410749 1.401435 3.555225 2.431287 0.000000 4.928798 4.405032 3.776951 4.764615 2.420925 4.798271 1.397153 2.799676 0.000000 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1S 2S 20 H 1S 2S 21 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13264 0.85901 0.97101 0.95369 1.08277 1.08923 1.17670 0.30353 0.32699 0.38833 1.13230 0.85953 0.94436 0.89346 1.09003 1.09772 1.27037 0.30494 0.36446 0.48006 1.17434 0.81400 0.75801 0.57993 0.87883 0.84966 0.86881 0.02139 0.13832 0.14464 1.17443 0.81401 0.77115 0.51585 0.90395 0.77568 0.88730 0.10697 0.02789 0.08993 1.17434 0.81393 0.75770 0.38962 0.87475 0.84201 0.89957 -0.05073 0.03102 -0.09314 1.17437 0.81419 0.74746 0.62496 0.97347 0.75083 0.88426 0.24368 0.05157 0.11993 1.17434 0.81404 0.74911 0.54189 0.88813 0.84219 0.90530 0.12961 0.15846 0.22248 1.17436 0.81402 0.75246 0.54431 0.88484 0.85171 0.89072 0.09893 0.22180 0.15415 1.17439 0.81413 0.75640 0.50983 0.87863 0.84717 0.89420 0.07204 0.19959 0.07788 1.17439 0.81411 0.75663 0.51304 0.88213 0.83359 0.90372 0.07249 0.10719 0.16399 1.17439 0.81415 0.75615 0.52204 0.89682 0.83965 0.88367 0.17268 0.13527 0.04127 0.51487 0.23972 0.51752 0.24235 0.51360 0.26715 0.51361 0.26092 0.51857 0.22334 0.51261 0.20828 0.51865 0.24598 0.51840 0.24635 0.48904 0.15049 0.51856 0.24553 -1.8213 0.3034 0.8006 2.0125 -62.5328 -72.7560 -58.9515 -5.7234 2.5077 0.8147 2.2139 -8.0093 5.7953 -5.7234 2.5077 0.8147 -5.9338 -14.3491 -9.7726 -27.0333 -4.6997 -12.4267 -1.4039 -6.9139 3.3443 -8.9943 -1352.1735 -538.3785 -315.5681 1.1721 6.7944 54.5639 -9.0793 -1.8978 -8.7319 -369.9725 -277.2405 -127.0646 -9.2769 -4.4524 19.6453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.815515 0.000000 1.508644 3.385564 0.000000 1.513341 2.455597 1.513613 0.000000 2.573455 3.672460 1.498873 2.649881 0.000000 2.586312 1.473456 2.654577 1.519961 3.142265 0.000000 3.872687 4.124905 2.517799 3.656369 1.420088 4.071335 0.000000 2.942982 4.256691 2.544769 3.379642 1.417303 3.486223 2.448574 0.000000 5.031039 4.996377 3.820380 4.894984 2.457623 5.036884 1.412337 2.828128 0.000000 4.355716 5.108550 3.837033 4.692700 2.453809 4.579530 2.823644 1.412946 2.446361 0.000000 5.228743 5.433509 4.338703 5.322056 2.840062 5.252774 2.449730 2.452245 1.415008 1.414298 0.000000 2.188009 4.111980 1.099523 2.226051 2.202691 3.569616 2.781305 3.400873 4.156922 4.592480 4.899415 0.000000 2.200876 2.819461 2.236632 1.098734 3.564722 2.222913 4.392230 4.437000 5.714463 5.749646 6.291652 2.491301 0.000000 2.702417 2.147220 2.817969 2.172482 2.831805 1.106715 3.858815 2.744755 4.597293 3.715006 4.539336 3.882472 3.122758 0.000000 3.075309 2.051948 3.532804 2.166282 4.173689 1.101738 5.166074 4.382112 6.123371 5.481266 6.260902 4.382583 2.527588 1.795925 0.000000 4.216196 4.233167 2.719988 3.790815 2.184137 4.390293 1.097548 3.443774 2.177375 3.921088 3.442845 2.615231 4.279323 4.439712 5.460414 0.000000 2.533005 4.457752 2.744597 3.289454 2.167358 3.376009 3.434056 1.095229 3.922943 2.189609 3.450839 3.672220 4.345685 2.579994 4.062476 4.338944 0.000000 6.003672 5.651965 4.692871 5.754477 3.448577 5.899951 2.176130 3.923837 1.095729 3.440595 2.180853 4.874551 6.478319 5.543274 6.993378 2.503408 5.018560 0.000000 4.978729 5.830188 4.717689 5.448439 3.444212 5.198059 3.919261 2.175362 3.440007 1.095675 2.179165 5.525983 6.535030 4.209214 5.974767 5.016648 2.521991 4.347320 0.000000 3.959286 0.991778 3.180489 2.702874 3.156665 2.020130 3.334703 3.853134 4.122757 4.554622 4.671623 3.859934 3.201323 2.379038 2.878008 3.434495 4.290191 4.707067 5.370587 0.000000 6.296245 6.326768 5.434253 6.391865 3.935634 6.224387 3.442455 3.445230 2.181048 2.181829 1.095572 5.975213 7.366659 5.456810 7.205406 4.347184 4.358980 2.513127 2.513041 5.542319 0.000000 1.8574457 0.7318394 0.6724432 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3584 LenP2D= 12884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.12D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.535153853675 -498.577463345666 -0.042309491991 -498.680359196325 -0.102895850659 -498.690139208769 -0.009780012444 -498.693955799731 -0.003816590962 -498.694741959066 -0.000786159335 -498.694750923874 -0.000008964808 -498.694752384616 -0.000001460741 -498.694945118856 -0.000192734241 -498.694945206975 -0.000000088119 -498.694945259481 -0.000000052506 -498.694945344030 -0.000000084549 -498.694945346169 -0.000000002139 -498.694945346193 -0.000000000024 -498.694945346210 -0.000000000017 -498.694945346206 0.000000000004 -498.694945346 16 4.967764576181e+02 -2.343077775488e+03 7.578988891104e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16551629e-01 1.19352669e-01 3.14979478e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000038846 -0.033722027 -0.018456852 0.001451037 0.027026319 0.010700384 -0.002142509 0.003345776 0.009267241 0.010303334 0.007908639 -0.000685764 0.007812162 -0.003601301 0.001969698 0.004826215 -0.002087542 -0.006589485 0.001308146 0.002301147 0.005673661 0.003810517 -0.007026088 -0.006668501 -0.005177120 0.007883188 0.006740913 -0.004605692 -0.002291253 -0.008853132 -0.009856279 0.004815491 -0.003242439 0.003116691 0.003100509 0.002725855 0.000256802 0.001161202 0.004438942 0.001335796 -0.006624712 -0.000763746 -0.003179635 -0.006430150 -0.000476043 0.002527034 0.000718245 0.004855207 0.001449596 -0.001122890 -0.000065346 -0.001912750 0.003122506 0.002504165 -0.001943052 -0.001028023 -0.003638125 -0.005384095 0.000489924 0.001709990 -0.003957353 0.002061039 -0.001146622 0.033722027 0.007488675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.701761368166 -498.701772155784 -0.000010787618 -498.701771516261 0.000000639523 -498.701772444546 -0.000000928285 -498.701772448780 -0.000000004234 -498.701772456382 -0.000000007602 -498.701772456617 -0.000000000235 -498.701772456626 -0.000000000008 -498.701772456639 -0.000000000013 -498.701772457 9 4.962572898122e+02 -2.318245223159e+03 7.458211988691e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -18.783454 -18.766752 -9.968201 -9.963020 -9.952502 -9.930239 -9.920197 -9.918971 -9.917104 -9.916790 -9.914124 -0.973137 -0.930815 -0.788781 -0.704319 -0.685617 -0.669248 -0.612796 -0.563418 -0.553677 -0.522959 -0.483202 -0.465278 -0.437284 -0.427286 -0.410835 -0.402356 -0.384662 -0.383094 -0.364823 -0.343395 -0.338863 -0.316298 -0.310730 -0.288063 -0.286055 -0.239163 -0.237362 -0.226963 -0.218643 -0.054693 -0.050047 0.002618 0.036234 0.065332 0.079835 0.092895 0.111308 0.116654 0.122147 0.124720 0.134434 0.140018 0.152050 0.156981 0.177939 0.192335 0.201904 0.212539 0.228219 0.239455 0.257231 0.263617 0.273043 0.293232 0.318534 0.321789 0.326047 0.331763 0.341382 0.347562 0.351198 0.357945 0.371319 0.378329 0.387354 0.395410 0.397051 0.422609 0.425015 0.435563 0.442089 0.480027 0.500812 0.514337 0.529161 0.566263 0.595579 0.606484 0.617899 0.650091 0.652724 0.689821 0.704333 0.710709 0.767000 0.807852 0.838528 0.889365 0.901387 0.923834 0.937129 0.948951 0.982160 0.996762 1.010524 1.029572 1.056723 1.105381 1.129095 1.152273 1.175473 1.203745 1.240478 1.313491 1.376201 1.480198 1.597875 1.659319 22.282345 22.455838 22.530413 22.542829 22.575740 22.609499 22.651050 22.666748 22.763651 41.463850 41.495319 29.118191 29.119164 15.956572 15.957097 15.958750 15.954793 15.955054 15.956086 15.955903 15.956227 15.954776 2.294257 2.559931 1.504849 1.660459 1.609379 1.796697 1.745256 1.504140 1.586855 1.464857 1.195457 1.176729 1.564603 1.390725 1.406303 1.339033 1.299980 1.344837 1.456336 1.695897 1.105870 1.443122 1.397300 1.866645 1.821780 1.731423 1.558326 1.537539 2.227445 1.456649 1.382349 2.036999 2.144434 1.650666 1.499006 1.316220 1.276086 1.347973 1.337285 1.349240 1.211841 1.540653 1.441244 1.618889 1.433062 1.693825 1.011931 1.082334 1.124264 1.342263 1.370769 1.296365 1.303791 1.258974 1.692947 1.530042 1.655076 1.506222 2.369238 1.922530 1.977684 1.749947 1.929100 1.545759 1.640345 1.600686 1.854149 2.006240 2.097872 1.893212 2.213756 1.995736 1.790007 1.986149 2.049705 1.951543 2.187751 2.307558 2.764291 2.514425 1.929601 2.399860 2.400480 2.784822 2.597284 2.660074 2.843644 2.957716 2.934602 2.916519 2.831589 2.910666 2.979881 3.026692 2.924285 3.001189 2.818381 2.653477 2.703919 2.594061 2.654095 2.755963 2.646313 2.700378 2.861076 2.912581 4.944212 4.903669 57.411650 57.415590 57.405977 57.406327 57.395583 57.387066 57.383924 57.396124 57.381174 105.852487 105.846739 4.962572898122D+02 PT1116.600S 2017-10-25T10:32:52.000+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 O O C C C C C C C C C H H H H H H H H H H -0.283899 -0.437254 -0.227927 -0.067165 0.360938 -0.384709 -0.425554 -0.387299 -0.224251 -0.221270 -0.236080 0.245415 0.240128 0.219250 0.225469 0.258089 0.279116 0.235369 0.235252 0.360469 0.235913 0.00000 -9.93024 -9.92020 -9.91897 -9.91710 -9.91679 -9.91412 -0.97314 -0.93081 -0.78878 -0.70432 -0.68562 -0.66925 -0.61280 -0.56342 -0.55368 -0.52296 -0.48320 -0.46528 -0.43728 -0.42729 -0.41084 -0.40236 -0.38466 -0.38309 -0.36482 -0.34340 -0.33886 -0.31630 -0.31073 -0.28806 -0.28605 -0.23916 -0.23736 -0.22696 -0.21864 -0.05469 -0.05005 0.00262 0.03623 0.06533 0.07984 0.09289 0.11131 0.11665 0.12215 0.12472 0.13443 0.14002 0.15205 0.15698 0.17794 0.19234 0.20190 0.21254 0.22822 0.23946 0.25723 0.26362 0.27304 0.29323 0.31853 0.32179 0.32605 0.33176 0.34138 0.34756 0.35120 0.35795 0.37132 0.37833 0.38735 0.39541 0.39705 0.42261 0.42501 0.43556 0.44209 0.48003 0.50081 0.51434 0.52916 0.56626 0.59558 0.60648 0.61790 0.65009 0.65272 0.68982 0.70433 0.71071 0.76700 0.80785 0.83853 0.88936 0.90139 0.92383 0.93713 0.94895 0.98216 0.99676 1.01052 1.02957 1.05672 1.10538 1.12909 1.15227 1.17547 1.20375 1.24048 1.31349 1.37620 1.48020 1.59787 1.65932 22.28235 22.45584 22.53041 22.54283 22.57574 22.60950 22.65105 22.66675 22.76365 41.46385 41.49532 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 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 -18.78345 -18.76675 -9.96820 -9.96302 -9.95250 -9.93024 -9.92020 -9.91897 -9.91710 -9.91679 -9.91412 -0.97314 -0.93081 -0.78878 -0.70432 -0.68562 -0.66925 -0.61280 -0.56342 -0.55368 -0.52296 -0.48320 -0.46528 -0.43728 -0.42729 -0.41084 -0.40236 -0.38466 -0.38309 -0.36482 -0.34340 -0.33886 -0.31630 -0.31073 -0.28806 -0.28605 -0.23916 -0.23736 -0.22696 -0.21864 -0.05469 -0.05005 0.00262 0.03623 0.06533 0.07984 0.09289 0.11131 0.11665 0.12215 0.12472 0.13443 0.14002 0.15205 0.15698 0.17794 0.19234 0.20190 0.21254 0.22822 0.23946 0.25723 0.26362 0.27304 0.29323 0.31853 0.32179 0.32605 0.33176 0.34138 0.34756 0.35120 0.35795 0.37132 0.37833 0.38735 0.39541 0.39705 0.42261 0.42501 0.43556 0.44209 0.48003 0.50081 0.51434 0.52916 0.56626 0.59558 0.60648 0.61790 0.65009 0.65272 0.68982 0.70433 0.71071 0.76700 0.80785 0.83853 0.88936 0.90139 0.92383 0.93713 0.94895 0.98216 0.99676 1.01052 1.02957 1.05672 1.10538 1.12909 1.15227 1.17547 1.20375 1.24048 1.31349 1.37620 1.48020 1.59787 1.65932 22.28235 22.45584 22.53041 22.54283 22.57574 22.60950 22.65105 22.66675 22.76365 41.46385 41.49532 0.58056 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10936 0.01831 0.01306 0.03026 0.00272 0.04169 0.04851 0.02206 0.03068 0.00512 -0.00501 -0.02191 -0.02148 0.01728 -0.00203 -0.01437 0.01195 0.01685 -0.00860 0.00193 -0.01238 0.00566 -0.00237 0.02166 0.01264 0.00125 0.00256 -0.00580 -0.00281 -0.00226 0.00033 0.03386 -0.03132 0.02585 -0.01320 -0.00388 -0.00113 0.00327 -0.00361 -0.00342 -0.00558 -0.00252 -0.00715 -0.00661 -0.00419 0.00142 0.00088 0.00375 -0.01191 0.01168 -0.00686 -0.00433 0.00224 -0.00007 -0.00385 0.00011 -0.00694 -0.00709 -0.00352 -0.00524 0.00877 0.00130 0.00099 0.00199 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13275 0.85893 0.97766 0.96693 1.08513 1.02168 1.19720 0.32303 0.32554 0.41387 1.13239 0.85946 0.94972 0.90775 1.12213 1.04921 1.25497 0.35521 0.34224 0.46572 1.17439 0.81399 0.75654 0.60166 0.88270 0.80766 0.88562 0.01517 0.12025 0.16401 1.17448 0.81402 0.76823 0.53097 0.90498 0.74533 0.89678 0.10498 0.04711 0.09351 1.17438 0.81398 0.75689 0.40817 0.86912 0.82350 0.90286 -0.06398 0.07028 -0.14038 1.17440 0.81418 0.74579 0.63487 0.98667 0.72114 0.88710 0.23828 0.05156 0.12051 1.17439 0.81407 0.74994 0.55554 0.88104 0.82036 0.91096 0.11885 0.17677 0.20023 1.17439 0.81404 0.75231 0.55574 0.88578 0.83077 0.89482 0.10944 0.21777 0.14090 1.17442 0.81416 0.75596 0.52326 0.87824 0.82242 0.90167 0.08461 0.20514 0.06282 1.17442 0.81414 0.75612 0.52423 0.87774 0.81201 0.91238 0.05807 0.13947 0.15699 1.17442 0.81417 0.75605 0.53329 0.89548 0.81698 0.88869 0.16920 0.16429 0.02290 0.51489 0.24882 0.51498 0.23880 0.51314 0.26190 0.51469 0.25372 0.51528 0.24627 0.51119 0.21337 0.51567 0.25431 0.51554 0.25333 0.48804 0.16315 0.51545 0.25237 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.302705 -0.438781 -0.222000 -0.080387 0.385180 -0.374512 -0.402137 -0.375976 -0.222704 -0.225582 -0.235476 0.236286 0.246216 0.224967 0.231590 0.238451 0.275432 0.230023 0.231127 0.348811 0.232177 0.00000 -7.73055674e-01 3.44769962e-01 3.89167152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9649 0.8763 0.9892 2.3680 -65.0082 -73.3997 -57.8121 -6.0319 2.7485 2.2595 0.3985 -7.9930 7.5946 -6.0319 2.7485 2.2595 -22.0783 -6.4753 -8.5059 -25.9565 -8.8791 -9.7080 -1.3084 -6.5481 3.7532 -4.6507 -1513.7426 -512.4186 -341.6292 -42.0407 20.7612 61.3592 7.4502 13.7517 2.4045 -401.1606 -295.0534 -134.2175 6.0156 5.9422 14.0483 0 -498.7017725 3.446E-9 7.35E-6 0.296247,-5.9426343,5.6463873,-4.4846007,2.0434757,1.6798985 C01 [X(C9H10O2)] -0.7730557 0.34477 0.3891672 @ -0.000003067 -0.000014363 -0.000007813 0.000002360 -0.000001384 0.000006495 -0.000004505 -0.000006831 0.000009170 0.000001300 0.000022943 0.000020402 -0.000008030 0.000010374 -0.000000841 0.000004941 -0.000014838 0.000008806 0.000000642 0.000010429 -0.000008076 0.000003493 -0.000010870 0.000005694 -0.000001216 -0.000000401 -0.000004692 -0.000001511 0.000001408 -0.000006041 0.000004224 0.000004247 -0.000011780 -0.000006293 -0.000003664 0.000002354 -0.000003169 0.000001352 0.000011645 0.000000346 -0.000002744 0.000003870 0.000000451 -0.000009568 0.000006122 -0.000004427 0.000006609 -0.000002877 0.000003906 -0.000000045 0.000000785 -0.000002551 0.000007247 -0.000011181 0.000005534 -0.000000752 -0.000006318 0.000004864 -0.000002324 -0.000003420 0.000002710 0.000003175 -0.000012304 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000188583 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4981.inp" -scrdir="/scratch/" chk=000188583-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 000188583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000162 0.000050 0.056383 0.019455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.465462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 577.4649829724 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.815515 0.000000 1.508645 3.385564 0.000000 1.513342 2.455596 1.513613 0.000000 2.573456 3.672459 1.498873 2.649881 0.000000 2.586313 1.473455 2.654577 1.519961 3.142266 0.000000 3.872687 4.124905 2.517799 3.656369 1.420088 4.071336 0.000000 2.942982 4.256690 2.544768 3.379642 1.417302 3.486223 2.448574 0.000000 5.031039 4.996377 3.820380 4.894983 2.457623 5.036884 1.412337 2.828128 0.000000 4.355716 5.108550 3.837032 4.692700 2.453809 4.579531 2.823643 1.412947 2.446361 0.000000 5.228743 5.433508 4.338702 5.322055 2.840061 5.252774 2.449729 2.452245 1.415008 1.414297 0.000000 2.188009 4.111980 1.099523 2.226051 2.202692 3.569616 2.781305 3.400872 4.156922 4.592480 4.899415 0.000000 2.200876 2.819461 2.236633 1.098734 3.564722 2.222913 4.392231 4.437000 5.714463 5.749646 6.291652 2.491301 0.000000 2.702417 2.147219 2.817968 2.172482 2.831805 1.106714 3.858814 2.744755 4.597292 3.715006 4.539336 3.882471 3.122757 0.000000 3.075310 2.051949 3.532804 2.166281 4.173689 1.101738 5.166074 4.382112 6.123371 5.481266 6.260902 4.382583 2.527588 1.795925 0.000000 4.216197 4.233167 2.719988 3.790816 2.184138 4.390294 1.097548 3.443774 2.177375 3.921088 3.442845 2.615231 4.279324 4.439712 5.460415 0.000000 2.533005 4.457752 2.744596 3.289454 2.167358 3.376010 3.434055 1.095229 3.922943 2.189609 3.450839 3.672220 4.345685 2.579994 4.062476 4.338944 0.000000 6.003672 5.651965 4.692871 5.754477 3.448576 5.899950 2.176130 3.923836 1.095729 3.440595 2.180853 4.874551 6.478320 5.543274 6.993378 2.503408 5.018560 0.000000 4.978729 5.830187 4.717689 5.448439 3.444212 5.198059 3.919261 2.175363 3.440007 1.095675 2.179165 5.525983 6.535030 4.209214 5.974767 5.016648 2.521991 4.347320 0.000000 3.959287 0.991778 3.180488 2.702873 3.156664 2.020129 3.334703 3.853132 4.122757 4.554622 4.671623 3.859933 3.201323 2.379037 2.878009 3.434495 4.290190 4.707066 5.370587 0.000000 6.296245 6.326768 5.434253 6.391865 3.935634 6.224387 3.442455 3.445231 2.181048 2.181829 1.095573 5.975214 7.366660 5.456810 7.205406 4.347185 4.358980 2.513127 2.513041 5.542319 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:11,9,10,7,8,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3/rA:21OOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1s3;s3;s2s4;s5;s5;s7;s8;s9s10;s3;s4;s6;s6;s7;s8;s9;s10;s2;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8574459 0.7318395 0.6724433 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= 3741 NPrTT= 19176 LenC2= 3584 LenP2D= 12884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.12D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.552504466191 -498.588376727927 -0.035872261737 -498.684931508244 -0.096554780316 -498.696060040375 -0.011128532131 -498.700752643729 -0.004692603354 -498.701862847161 -0.001110203432 -498.701877327423 -0.000014480262 -498.701880940645 -0.000003613222 -498.701772428134 0.000108512511 -498.701772660592 -0.000000232458 -498.701772594175 0.000000066418 -498.701772714288 -0.000000120114 -498.701772716726 -0.000000002437 -498.701772716919 -0.000000000193 -498.701772716957 -0.000000000038 -498.701772716955 0.000000000003 -498.701772717 16 4.962572381212e+02 -2.318245235375e+03 7.458212415640e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.02D+02 8.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 3.29D+01 1.07D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 1.89D-01 7.01D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 4.81D-05 7.43D-04. 41 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.17D-08 1.17D-05. 3 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 9.85D-13 8.08D-08. 1 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 4.03D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.100 -12.320 76.006 5.546 12.259 89.769 213.948 -34.108 144.034 13.655 41.003 175.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT652.100S 2017-10-25T10:36:32.000+02:00 -18.78344 -18.76675 -9.96819 -9.96301 -9.95250 -9.93025 -9.92021 -9.91898 -9.91712 -9.91680 -9.91413 -0.97313 -0.93081 -0.78880 -0.70432 -0.68562 -0.66924 -0.61279 -0.56342 -0.55368 -0.52296 -0.48320 -0.46529 -0.43728 -0.42729 -0.41084 -0.40235 -0.38466 -0.38309 -0.36482 -0.34339 -0.33887 -0.31630 -0.31073 -0.28806 -0.28605 -0.23916 -0.23736 -0.22696 -0.21864 -0.05469 -0.05005 0.00262 0.03624 0.06532 0.07984 0.09287 0.11131 0.11666 0.12214 0.12472 0.13444 0.14002 0.15205 0.15698 0.17794 0.19234 0.20191 0.21253 0.22822 0.23945 0.25723 0.26361 0.27303 0.29322 0.31855 0.32180 0.32605 0.33177 0.34138 0.34756 0.35121 0.35795 0.37132 0.37833 0.38723 0.39540 0.39707 0.42255 0.42501 0.43557 0.44207 0.48003 0.50082 0.51432 0.52918 0.56626 0.59559 0.60648 0.61791 0.65009 0.65277 0.68986 0.70436 0.71071 0.76701 0.80786 0.83854 0.88936 0.90139 0.92383 0.93713 0.94896 0.98216 0.99676 1.01054 1.02958 1.05671 1.10537 1.12910 1.15227 1.17548 1.20375 1.24048 1.31350 1.37619 1.48021 1.59788 1.65932 22.28234 22.45584 22.53041 22.54281 22.57574 22.60950 22.65105 22.66673 22.76364 41.46386 41.49533 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 O O C C C C C C C C C H H H H H H H H H H -0.302753 -0.438792 -0.221848 -0.080362 0.385337 -0.374491 -0.402096 -0.376305 -0.222768 -0.225516 -0.235490 0.236257 0.246202 0.224953 0.231567 0.238453 0.275487 0.230067 0.231091 0.348803 0.232201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.302753 -0.089988 0.014410 0.165841 0.385337 0.082029 -0.163642 -0.100818 0.007299 0.005575 -0.003289 0.00000 -8.12062610e-01 2.84645915e-01 3.57211944e-01 1.24099552e+02 -1.23200375e+01 7.60058244e+01 5.54620193e+00 1.22587858e+01 8.97689090e+01 -11.1529 -3.7934 -0.0007 -0.0007 -0.0005 13.9367 31.6472 51.0573 108.1313 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 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 31.4016 51.0107 108.0507 156.0268 222.8711 263.4688 350.4414 376.5460 405.5690 426.0422 449.0303 524.5657 614.7823 622.0531 707.1843 737.3157 742.7272 782.7837 831.9917 862.2810 922.1690 930.5119 975.2207 985.2117 987.7412 995.7264 1005.2741 1025.6964 1049.1895 1080.0484 1093.3426 1172.5683 1174.4583 1182.9688 1187.5045 1247.0634 1305.4893 1313.4210 1348.9294 1370.6059 1384.6998 1395.8567 1439.0550 1469.7734 1486.3867 1590.2056 1615.2189 3004.9541 3075.4764 3089.0320 3106.2813 3115.9257 3130.3513 3142.3668 3154.7460 3167.4582 3549.6383 4.9614 4.3843 3.2082 3.9619 3.9463 3.7026 1.8097 2.2415 2.8375 3.6526 4.2245 3.7142 6.3459 4.2000 2.1528 2.5007 4.2968 2.1223 5.1714 1.2529 1.9245 1.6486 4.5152 1.3778 5.8375 1.5559 1.3983 2.1347 1.2455 1.5799 1.4852 1.2534 1.3155 1.1546 1.5465 1.3719 1.3021 1.4149 1.3456 1.4259 5.2758 2.3620 2.2027 1.0827 2.4761 6.1062 6.0940 1.0643 1.0867 1.0961 1.0960 1.0878 1.0864 1.0916 1.0955 1.1012 1.0664 0.0029 0.0067 0.0221 0.0568 0.1155 0.1514 0.1309 0.1873 0.2750 0.3906 0.5019 0.6022 1.4131 0.9575 0.6343 0.8010 1.3966 0.7662 2.1091 0.5489 0.9643 0.8410 2.5301 0.7880 3.3556 0.9089 0.8326 1.3232 0.8078 1.0859 1.0461 1.0154 1.0691 0.9520 1.2849 1.2570 1.3075 1.4380 1.4426 1.5782 5.9601 2.7115 2.6876 1.3780 3.2231 9.0976 9.3673 5.6620 6.0562 6.1623 6.2306 6.2227 6.2726 6.3511 6.4236 6.5096 7.9165 1.6538 0.5731 2.9944 1.5785 4.2196 8.5443 78.1712 63.0692 1.6196 2.7071 0.2664 9.0670 0.3220 11.5128 31.5175 69.3814 18.9165 22.1431 17.4844 0.0787 34.4444 3.7809 48.7970 0.3100 0.0370 0.4220 0.6346 6.6357 13.3015 8.0786 27.0734 3.0547 4.3740 2.3367 2.0601 2.5455 9.0021 6.2027 13.9582 13.2345 0.6972 1.3570 10.1225 11.2163 13.3846 1.0748 4.6045 29.1451 9.7335 14.8957 47.7364 10.6106 0.7556 18.2987 20.7969 18.7677 3.8647 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.03 0.04 0.06 0.37 0.01 -0.12 -0.04 0.08 0.02 -0.03 0.05 0.00 -0.05 0.03 0.01 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