Gaussian 09 GINC-KIMIK2035 CBGUSER 000245447 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.1146999999999 0 1 AuxInfo=1/0/N:16,13,15,9,10,7,8,14,11,12,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,12.1,13.1/rA:32OOO1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s2s3s6;s1s2;s12;s4s5s12;s4;s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8463.inp" -scrdir="/scratch/" chk=000245447.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245447 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 15 15 15 16 16 16 6 12 11 12 11 14 15 14 7 8 11 9 17 18 10 19 20 10 21 22 23 24 13 14 25 26 27 16 28 29 30 31 32 1.4574 1.4373 1.4119 1.4454 1.1914 1.3636 1.4693 1.2054 1.5335 1.5335 1.5408 1.5389 1.1077 1.1051 1.5347 1.1044 1.1109 1.541 1.105 1.1027 1.1055 1.1027 1.5029 1.5605 1.1026 1.1011 1.1007 1.5123 1.1043 1.1054 1.0966 1.0984 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 11 14 1 1 1 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 1 1 1 2 2 13 12 12 12 25 25 26 4 4 5 4 4 4 16 16 28 15 15 15 30 30 31 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 15 7 8 11 8 11 11 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 6 6 2 13 14 13 14 14 25 26 27 26 27 27 5 12 12 16 28 29 28 29 29 30 31 32 31 32 32 110.358 110.4222 118.0251 107.2295 109.9915 103.112 109.1586 113.9619 113.0475 106.1822 109.9301 111.4742 111.5553 111.2287 106.5393 105.7009 112.9285 109.0086 112.5296 111.7963 104.96 106.9716 110.3371 111.3232 110.4357 111.3124 106.5062 106.6007 110.4868 111.3944 110.5418 111.4826 106.3933 118.5829 107.2457 134.1654 105.8665 109.4016 107.813 110.7552 105.9734 116.4627 111.7954 110.8966 111.0742 107.757 107.5214 107.6088 123.5753 109.3716 127.051 109.6436 108.3899 100.427 112.9397 113.5257 111.0826 111.5369 111.6875 111.3596 107.7204 107.3989 106.8935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 12 12 12 6 6 6 12 12 11 11 11 15 15 14 14 14 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 2 2 2 14 14 14 1 1 2 2 13 13 4 4 4 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 6 6 6 12 12 12 11 11 12 12 12 14 14 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 7 8 11 2 13 14 3 6 1 13 14 5 12 16 28 29 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 25 26 27 25 26 27 25 26 27 4 5 4 5 4 5 30 31 32 30 31 32 30 31 32 136.812 -104.6034 16.2263 -17.8809 -137.267 95.1871 178.7311 -2.0333 11.9952 130.4865 -102.3453 -2.8402 177.6533 -77.177 46.5191 163.0459 118.1953 -2.6117 -120.5186 -0.9269 -121.7339 120.3592 -128.3678 110.8252 -7.0817 -130.617 105.9429 -10.3 -13.2255 -136.6655 107.0915 114.73 -8.7101 -124.953 -8.479 170.5853 -124.3491 54.7151 110.2445 -70.6913 14.7553 -105.4064 136.5621 134.5081 14.3464 -103.6851 -106.6883 133.1501 15.1185 22.215 -97.9347 144.0335 145.9069 25.7572 -92.2746 -96.2613 143.589 25.5572 -23.1568 96.9574 -144.9194 96.9416 -142.9441 -24.821 -144.9705 -24.8562 93.2669 -158.2608 -37.9788 81.635 85.4155 -154.3025 -34.6887 -35.7407 84.5414 -155.8449 133.9861 -45.4988 -113.0177 67.4975 10.6402 -168.8447 -170.9728 -50.369 69.0589 68.0423 -171.3539 -51.9259 -59.5665 61.0373 -179.5347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7599 LenP2D= 25146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.96D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00122 0.00366 0.00407 0.00603 0.00788 0.00807 0.01465 0.02006 0.02181 0.02250 0.03267 0.04050 0.04274 0.04653 0.04696 0.04853 0.05002 0.05158 0.05178 0.05346 0.05594 0.05614 0.05676 0.05856 0.05887 0.05986 0.06172 0.06196 0.06674 0.06981 0.06992 0.07274 0.08712 0.08985 0.09310 0.10656 0.11089 0.11650 0.12496 0.13320 0.13760 0.15344 0.15570 0.15980 0.16006 0.16026 0.16055 0.16118 0.19842 0.20554 0.20988 0.22287 0.22988 0.24873 0.25211 0.25982 0.26200 0.26543 0.27018 0.27393 0.27804 0.28704 0.29470 0.30324 0.31174 0.32395 0.32653 0.32933 0.33082 0.33093 0.33149 0.33179 0.33236 0.33314 0.33386 0.33387 0.33476 0.33549 0.33575 0.33608 0.33863 0.34072 0.35767 0.36802 0.37463 0.43813 0.52683 0.93403 1.06628 RFO step: Lambda=-8.38101405D-08. 1 2 3 0.00165418 0.00000153 0.00000000 0.00000140 0.00000097 0.00000097 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 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.83591 2.78980 2.68480 2.80289 2.33622 2.61052 2.84067 2.36374 2.93388 2.95997 2.90167 2.92108 2.08327 2.09176 2.93946 2.08265 2.08378 2.92842 2.09083 2.08632 2.09070 2.08611 2.86383 2.94242 2.08195 2.08111 2.08217 2.89111 2.08632 2.08086 2.08942 2.08512 2.08356 1.89336 1.90069 2.03222 1.89566 1.95645 1.80854 1.84243 1.96493 1.99649 1.81880 1.93536 1.88892 2.00240 1.91763 1.89713 1.85109 1.94857 1.87148 1.97122 1.94670 1.87331 1.78896 1.92113 1.96423 1.92809 1.97413 1.88648 1.82123 1.92242 1.95516 1.91183 1.97298 1.88007 2.13634 1.90677 2.23919 1.84907 1.91662 1.88286 1.92179 1.85132 2.03259 1.93133 1.91631 1.89953 1.89430 1.91148 1.91083 2.17769 1.94882 2.15586 1.92754 1.88904 1.80239 1.94847 1.96210 1.92775 1.91073 1.93725 1.93618 1.88798 1.88729 1.90310 2.35684 -1.89739 0.26413 -0.35108 -2.42598 1.62546 3.04621 -0.13710 0.30114 2.37262 -1.69717 -0.02235 -3.12171 -1.47606 0.66177 2.70570 1.63498 -0.52842 -2.60778 -0.46617 -2.62957 1.57426 -2.65581 1.46397 -0.61539 -2.01782 2.11143 0.06418 0.04303 -2.11091 2.12503 2.21301 0.05908 -1.98817 -0.07744 3.01926 -2.12226 0.97444 2.05769 -1.12880 0.71088 -1.34062 2.83709 2.83035 0.77885 -1.32663 -1.30952 2.92216 0.81669 0.39476 -1.65581 2.53516 2.53440 0.48383 -1.60839 -1.63715 2.59547 0.50324 -0.68194 1.37591 -2.81064 1.36461 -2.86072 -0.76409 -2.80138 -0.74353 1.35310 3.14145 -1.05105 1.04023 1.11186 -3.08065 -0.98936 -0.99593 1.09475 -3.09715 1.95287 -1.14711 -2.35527 0.82794 -0.21038 2.97282 -3.06581 -0.98283 1.13592 1.11477 -3.08544 -0.96669 -1.06294 1.02004 3.13879 0.00003 -0.00002 -0.00007 0.00010 0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00051 -0.00014 0.00040 0.00005 0.00002 0.00001 0.00003 -0.00003 0.00002 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0.00106 0.00107 0.00090 0.00004 0.00011 0.00003 0.00016 0.00022 0.00015 0.00005 0.00012 0.00004 -0.00002 -0.00059 -0.00026 0.00073 0.00009 0.00008 0.00002 0.00001 -0.00011 0.00002 0.00005 0.00000 0.00003 -0.00005 0.00021 0.00001 -0.00007 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00006 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00015 -0.00017 0.00009 -0.00030 0.00011 0.00002 -0.00004 0.00022 -0.00003 -0.00010 -0.00005 0.00000 -0.00010 0.00023 0.00003 0.00009 -0.00048 0.00032 -0.00035 0.00044 0.00002 0.00018 -0.00014 0.00011 -0.00005 -0.00011 -0.00001 0.00021 -0.00007 0.00009 0.00002 -0.00026 0.00001 0.00007 0.00005 -0.00012 0.00000 0.00023 0.00048 -0.00032 -0.00037 -0.00003 -0.00026 0.00029 -0.00015 0.00011 -0.00002 0.00005 -0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00003 0.00008 -0.00013 0.00006 0.00009 -0.00004 0.00002 -0.00002 -0.00022 -0.00039 -0.00035 0.00019 0.00045 -0.00001 -0.00040 -0.00033 0.00010 0.00020 -0.00028 -0.00012 -0.00035 -0.00003 -0.00010 0.00001 -0.00136 -0.00114 -0.00114 -0.00131 -0.00110 -0.00110 -0.00139 -0.00117 -0.00117 0.00234 0.00300 0.00305 0.00201 0.00268 0.00273 0.00225 0.00291 0.00296 0.00048 0.00057 0.00072 0.00080 0.00062 0.00070 0.00014 0.00016 0.00019 -0.00005 -0.00003 -0.00001 0.00009 0.00011 0.00013 -0.00195 -0.00206 -0.00208 -0.00270 -0.00281 -0.00283 -0.00261 -0.00272 -0.00274 0.00113 0.00117 0.00102 0.00105 0.00109 0.00094 0.00094 0.00098 0.00083 -0.00315 -0.00300 -0.00287 -0.00310 -0.00295 -0.00281 -0.00234 -0.00218 -0.00205 0.00206 0.00185 0.00211 0.00189 0.00139 0.00117 0.00024 0.00016 0.00024 0.00030 0.00021 0.00029 0.00025 0.00016 0.00024 2.83588 2.78921 2.68454 2.80362 2.33631 2.61060 2.84069 2.36374 2.93377 2.96000 2.90172 2.92108 2.08330 2.09171 2.93967 2.08266 2.08371 2.92845 2.09082 2.08633 2.09068 2.08611 2.86388 2.94236 2.08192 2.08110 2.08217 2.89108 2.08631 2.08086 2.08944 2.08512 2.08356 1.89351 1.90052 2.03230 1.89536 1.95656 1.80856 1.84240 1.96515 1.99645 1.81871 1.93531 1.88892 2.00230 1.91785 1.89716 1.85118 1.94809 1.87180 1.97087 1.94714 1.87333 1.78915 1.92100 1.96434 1.92804 1.97403 1.88648 1.82144 1.92235 1.95525 1.91185 1.97272 1.88008 2.13640 1.90682 2.23908 1.84907 1.91685 1.88334 1.92147 1.85095 2.03256 1.93107 1.91660 1.89938 1.89440 1.91146 1.91087 2.17767 1.94886 2.15585 1.92750 1.88905 1.80244 1.94843 1.96207 1.92783 1.91060 1.93731 1.93627 1.88794 1.88731 1.90308 2.35662 -1.89778 0.26377 -0.35089 -2.42554 1.62545 3.04581 -0.13743 0.30124 2.37283 -1.69745 -0.02248 -3.12206 -1.47608 0.66166 2.70571 1.63362 -0.52956 -2.60892 -0.46748 -2.63067 1.57316 -2.65720 1.46280 -0.61656 -2.01548 2.11443 0.06724 0.04504 -2.10823 2.12776 2.21526 0.06199 -1.98521 -0.07696 3.01983 -2.12155 0.97524 2.05831 -1.12809 0.71103 -1.34046 2.83728 2.83030 0.77881 -1.32663 -1.30943 2.92227 0.81682 0.39281 -1.65787 2.53308 2.53169 0.48102 -1.61122 -1.63976 2.59275 0.50051 -0.68080 1.37708 -2.80962 1.36566 -2.85963 -0.76315 -2.80045 -0.74256 1.35393 3.13830 -1.05406 1.03737 1.10876 -3.08360 -0.99218 -0.99826 1.09257 -3.09920 1.95494 -1.14526 -2.35316 0.82983 -0.20899 2.97400 -3.06556 -0.98267 1.13616 1.11506 -3.08523 -0.96640 -1.06269 1.02020 3.13903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.007462 0.001654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.344752e-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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 15 15 15 16 16 16 6 12 11 12 11 14 15 14 7 8 11 9 17 18 10 19 20 10 21 22 23 24 13 14 25 26 27 16 28 29 30 31 32 1.5007 1.4763 1.4207 1.4832 1.2363 1.3814 1.5032 1.2508 1.5525 1.5664 1.5355 1.5458 1.1024 1.1069 1.5555 1.1021 1.1027 1.5497 1.1064 1.104 1.1063 1.1039 1.5155 1.5571 1.1017 1.1013 1.1018 1.5299 1.104 1.1011 1.1057 1.1034 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 6 11 14 1 1 1 7 7 8 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 1 1 1 2 2 13 12 12 12 25 25 26 4 4 5 4 4 4 16 16 28 15 15 15 30 30 31 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 12 15 7 8 11 8 11 11 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 6 6 2 13 14 13 14 14 25 26 27 26 27 27 5 12 12 16 28 29 28 29 29 30 31 32 31 32 32 108.4814 108.9015 116.4374 108.6134 112.0962 103.6216 105.5637 112.5821 114.3903 104.2097 110.8879 108.2274 114.7292 109.8718 108.6975 106.0594 111.645 107.2279 112.9426 111.5377 107.3326 102.5001 110.0728 112.5422 110.4713 113.1094 108.0874 104.3486 110.1467 112.0224 109.5397 113.0433 107.7203 122.403 109.2499 128.2964 105.9441 109.8144 107.8799 110.1102 106.0726 116.4586 110.6572 109.7967 108.835 108.5353 109.5198 109.4824 124.7725 111.6592 123.5215 110.44 108.2341 103.2696 111.6394 112.4202 110.4519 109.4765 110.996 110.9347 108.1735 108.1338 109.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 6 6 6 12 12 11 11 11 15 15 14 14 14 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 1 1 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 2 2 2 14 14 14 1 1 2 2 13 13 4 4 4 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 6 6 12 12 12 11 11 12 12 12 14 14 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 7 8 11 2 13 14 3 6 1 13 14 5 12 16 28 29 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 25 26 27 25 26 27 25 26 27 4 5 4 5 4 5 30 31 32 30 31 32 30 31 135.0369 -108.7127 15.1333 -20.1156 -138.9987 93.1322 174.5352 -7.8555 17.2538 135.9412 -97.2408 -1.2808 -178.8609 -84.5718 37.9165 155.0251 93.6776 -30.2761 -149.4145 -26.7095 -150.6632 90.1984 -152.167 83.8793 -35.2591 -115.6125 120.9761 3.6775 2.4653 -120.9462 121.7553 126.7962 3.3848 -113.9138 -4.4371 172.9909 -121.5967 55.8313 117.8967 -64.6753 40.7307 -76.8118 162.5535 162.1671 44.6246 -76.0101 -75.0301 167.4275 46.7928 22.6182 -94.8707 145.2539 145.2104 27.7215 -92.1539 -93.8019 148.7092 28.8338 -39.0721 78.834 -161.0378 78.1865 -163.9074 -43.7792 -160.5073 -42.6012 77.527 179.9919 -60.221 59.601 63.7047 -176.5082 -56.6862 -57.0625 62.7246 -177.4534 111.8913 -65.7243 -134.9468 47.4376 -12.0541 170.3303 -175.6578 -56.312 65.0835 63.8716 -176.7826 -55.3872 -60.902 58.4438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,13,15,9,10,7,8,14,11,12,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,12.1,13.1/rA:32OOO1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s2s3s6;s1s2;s12;s4s5s12;s4;s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300188 0.000000 3.526523 2.241022 0.000000 3.462218 3.285469 5.352256 0.000000 2.895902 3.006648 4.310263 2.265059 0.000000 1.457400 2.378490 2.520174 4.469917 3.278337 0.000000 2.408272 3.547103 3.205094 5.798024 4.766723 1.533542 0.000000 2.450269 3.417346 3.279043 4.832039 3.009302 1.533506 2.499393 0.000000 3.434768 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0.61811 0.85101 0.92679 0.88849 0.08214 0.24797 0.12957 1.17460 0.81378 0.80693 0.24295 0.78743 0.91720 0.76432 0.11360 0.12202 0.13800 1.17454 0.81365 0.76268 0.49539 0.81519 0.72343 0.92957 -0.01654 0.02862 0.05971 1.17415 0.81426 0.72528 0.70159 0.95241 0.94335 0.85517 0.21356 0.22737 0.13180 1.17455 0.81391 0.81146 0.18488 0.83678 0.77835 0.86476 0.01674 0.14255 0.08634 1.17442 0.81417 0.75351 0.59517 0.77762 0.91094 0.89765 0.09517 0.11963 0.12288 1.17419 0.81439 0.72740 0.67181 0.93068 0.89948 0.90790 0.21407 0.16408 0.17791 0.50785 0.24029 0.51288 0.24389 0.51230 0.23518 0.50527 0.24429 0.51600 0.25945 0.51624 0.25688 0.51542 0.25278 0.51583 0.25808 0.50456 0.24101 0.50589 0.25342 0.50686 0.25417 0.51131 0.25820 0.51470 0.26267 0.51006 0.26342 0.50949 0.25594 0.50839 0.23361 1.7138 -2.8015 -1.4124 3.5750 -75.9747 -101.8690 -93.2334 0.3911 1.0700 -2.9365 14.3843 -11.5100 -2.8743 0.3911 1.0700 -2.9365 28.7313 43.0880 40.6195 1.6312 -0.2606 19.7973 -8.6637 26.6257 10.6028 6.8290 -3279.5451 -750.8117 -764.9944 -47.9435 98.5434 44.4133 36.3964 47.7521 52.2997 -708.5611 -735.3535 -255.8401 10.1683 25.1477 14.9714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,13,15,9,10,7,8,14,11,12,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,12.1,13.1/rA:32OOO1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s2s3s6;s1s2;s12;s4s5s12;s4;s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362718 0.000000 3.595421 2.330087 0.000000 3.364350 3.521852 5.556954 0.000000 3.025333 2.859312 4.041680 2.333214 0.000000 1.500696 2.411369 2.497799 4.436439 3.275524 0.000000 2.479879 3.553775 3.135526 5.784358 4.821183 1.552543 0.000000 2.544401 3.556828 3.238191 4.834457 3.178944 1.566351 2.483709 0.000000 3.217808 4.802118 4.330308 6.391975 5.338359 2.444993 1.545768 2.452699 0.000000 3.538975 4.823335 4.087443 6.236384 4.717478 2.494200 2.414074 1.555495 1.549655 0.000000 2.386464 1.420736 1.236277 4.486352 3.202833 1.535498 2.568858 2.607221 3.790980 3.689859 0.000000 1.476301 1.483226 3.542206 2.433218 2.477939 2.415814 3.621186 3.451577 4.596407 4.731861 2.362989 0.000000 2.448038 2.458113 4.653674 2.757076 3.776480 3.633359 4.473261 4.835355 5.517944 5.959219 3.557369 1.515472 0.000000 2.452632 2.429644 4.242769 1.381427 1.250836 3.218294 4.672041 3.610293 5.347764 5.083014 3.192285 1.557060 2.612242 0.000000 4.637996 4.765788 6.590679 1.503218 2.782485 5.559767 6.984007 5.612226 7.416400 7.027449 5.619347 3.833203 4.252012 2.452973 0.000000 5.626540 5.115067 6.870755 2.491301 3.337011 6.374656 7.867297 6.477516 8.465040 7.984347 6.081723 4.553801 4.935455 3.207134 1.529911 0.000000 2.536158 3.673287 3.701097 5.841882 5.299202 2.201409 1.102421 3.412427 2.242871 3.415035 3.031002 3.605102 4.082776 4.891569 7.167241 8.080244 0.000000 3.369905 3.819042 2.722647 6.527858 5.342966 2.170419 1.106912 2.961612 2.185834 2.766761 2.621710 4.271398 5.154721 5.320200 7.711722 8.450263 1.795261 0.000000 3.299578 3.635575 2.948833 5.067506 3.024973 2.222958 3.251348 1.102092 3.376313 2.229500 2.634597 3.841576 5.325390 3.764982 5.689548 6.335832 4.227041 3.428551 0.000000 2.481695 3.854643 4.089481 4.224521 2.761095 2.166212 3.215269 1.102688 3.001025 2.212431 3.262650 3.354041 4.693273 3.177766 4.856338 5.875058 3.961882 3.905769 1.776126 0.000000 3.066437 5.073642 5.069934 6.091685 5.368347 2.819911 2.188046 2.845689 1.106422 2.196565 4.311944 4.538563 5.306388 5.233656 7.095253 8.284465 2.509512 3.094115 3.908338 2.996824 0.000000 4.246693 5.712898 4.980550 7.479167 6.415885 3.428717 2.217379 3.434643 1.104034 2.227850 4.627047 5.609459 6.443953 6.434640 8.518929 9.564092 2.730303 2.484002 4.240465 4.042692 1.789288 0.000000 4.330164 5.192892 3.941162 7.018777 5.292340 3.037468 2.799426 2.197505 2.184554 1.106349 3.887945 5.389318 6.657429 5.772264 7.799077 8.621517 3.868193 2.701988 2.416866 3.071414 3.091747 2.469050 0.000000 4.206951 5.700922 5.109579 6.609287 5.127133 3.408461 3.402121 2.219449 2.226947 1.103921 4.665261 5.429602 6.649138 5.568241 7.232044 8.277776 4.308816 3.837539 2.812612 2.428436 2.489311 2.729484 1.784970 0.000000 3.411343 2.749252 5.045875 2.756404 4.012714 4.464113 5.407365 5.615301 6.521697 6.853293 4.078644 2.165281 1.101718 2.862197 4.128221 4.503145 5.056292 5.980071 5.947304 5.469139 6.366841 7.455945 7.491248 7.556917 0.000000 2.698141 3.412786 5.546096 2.647775 4.109158 4.117799 4.890509 5.155480 5.698295 6.198543 4.375310 2.154058 1.101278 2.891501 4.060691 4.984798 4.452460 5.727011 5.772517 4.812580 5.273641 6.631493 7.027089 6.746190 1.788290 0.000000 2.678676 2.664940 4.561006 3.846453 4.598235 3.667355 4.150788 5.077632 5.334616 6.007162 3.567715 2.142166 1.101837 3.537524 5.346109 6.002583 3.548096 4.750457 5.632987 5.123647 5.190065 6.135765 6.632846 6.791821 1.799734 1.798960 0.000000 4.606105 4.966050 6.496037 2.125355 2.473650 5.350488 6.789840 5.101981 7.034149 6.467093 5.563575 4.071668 4.793495 2.579329 1.104034 2.192090 7.118742 7.514005 5.128289 4.258019 6.729184 8.130391 7.232502 6.549332 4.857206 4.614377 5.842359 0.000000 5.169382 5.562607 7.502972 2.057194 3.772743 6.264777 7.593466 6.359429 7.954144 7.685724 6.460287 4.459442 4.594853 3.271672 1.101141 2.199585 7.672975 8.408278 6.563723 5.522584 7.497045 9.042536 8.539546 7.820821 4.476311 4.158354 5.681925 1.811349 0.000000 6.585836 6.171385 7.818673 3.445626 4.147732 7.303986 8.810934 7.247531 9.304768 8.726145 7.065794 5.599810 6.001170 4.184061 2.165907 1.105672 9.071774 9.403100 7.056001 6.574244 9.095752 10.406257 9.363596 8.919125 5.579721 5.970177 7.079710 2.552208 2.542900 0.000000 5.923743 5.225305 7.164805 2.727485 4.014702 6.777871 8.212139 7.106821 8.948657 8.618684 6.371740 4.696361 4.762392 3.606541 2.183533 1.103398 8.296796 8.785448 7.021426 6.570654 8.756495 10.036370 9.258632 8.997989 4.122706 4.831600 5.794897 3.108913 2.549493 1.789140 0.000000 5.464577 4.630916 6.148330 2.796263 2.862309 5.973968 7.504588 6.032255 8.163452 7.573119 5.502773 4.363570 4.983623 3.024136 2.182138 1.102574 7.815920 7.967564 5.730850 5.567223 8.124993 9.244940 8.093760 7.932454 4.566705 5.248053 5.983453 2.519237 3.112335 1.788024 1.796362 0.000000 0.9649617 0.3215695 0.3057877 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= 187 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7578 LenP2D= 24972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.85D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -803.457723397488 -803.585547944222 -0.127824546733 -803.683858522582 -0.098310578360 -802.972070482065 0.711788040517 -803.824157528117 -0.852087046052 -803.868035857352 -0.043878329235 -803.882590881144 -0.014555023792 -803.883118503647 -0.000527622502 -803.883124753206 -0.000006249559 -803.883143431647 -0.000018678441 -803.883403454428 -0.000260022782 -803.883403933824 -0.000000479395 -803.883403821691 0.000000112133 -803.883404071076 -0.000000249385 -803.883404094452 -0.000000023377 -803.883404094813 -0.000000000360 -803.883404094865 -0.000000000053 -803.883404094873 -0.000000000008 -803.883404094895 -0.000000000022 -803.883404095 19 8.011064567170e+02 -4.313463141063e+03 1.492293188419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.74265715e-01 -1.10219032e+00 -5.55700260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001938987 -0.014359840 -0.016983835 0.012489006 0.013795441 -0.000738992 -0.038716147 0.050519742 0.039378606 0.003433496 0.005154542 -0.016116832 -0.019827164 -0.022360292 0.061304716 0.004257685 0.004877482 -0.001327210 -0.011366119 0.005048588 -0.004455810 0.000138846 -0.008340998 0.014512126 -0.011530828 -0.006214077 -0.002446198 -0.006097679 -0.001360531 0.010928685 0.025545939 -0.043748325 -0.030203056 0.009695242 -0.007827677 0.000703326 0.011698265 0.003750954 -0.014664819 0.011622041 0.022297880 -0.055920169 0.006302060 -0.006545327 -0.007168205 0.001104798 0.006562895 0.010010766 0.002975510 0.001743759 0.003485387 0.000964882 0.000450518 0.002044767 -0.000936904 0.000326194 -0.001082387 -0.003043528 0.005325923 -0.003250335 0.001110907 -0.000531566 -0.000378253 -0.001483903 -0.000482108 0.000124841 -0.000135302 0.001382857 -0.000740086 -0.000383229 -0.000999665 0.001204664 -0.001912173 -0.000250593 0.001085349 -0.000103106 -0.002635230 0.002232090 -0.004427831 0.000564221 0.002522424 0.002336608 -0.000521626 0.001269628 0.003274060 -0.002745914 0.006633324 0.004708897 -0.003171205 0.001259840 0.001730308 0.001931200 -0.004165776 -0.001485650 -0.001637224 0.000941426 0.061304716 0.014625378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.904670877942 -803.904725489720 -0.000054611778 -803.904723866550 0.000001623170 -803.904784141975 -0.000060275426 -803.904784452193 -0.000000310218 -803.904784548360 -0.000000096167 -803.904784820764 -0.000000272404 -803.904784865660 -0.000000044896 -803.904784867420 -0.000000001760 -803.904784867566 -0.000000000146 -803.904784867635 -0.000000000069 -803.904784867646 -0.000000000012 -803.904784868 12 8.002088981494e+02 -4.283203080290e+03 1.477735653102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.825952 -18.819055 -18.793418 -18.778790 -18.772823 -10.044217 -10.040958 -10.037118 -9.982329 -9.971159 -9.904864 -9.904465 -9.903859 -9.899594 -9.897576 -9.896306 -1.041484 -1.022098 -0.972509 -0.949232 -0.928480 -0.774711 -0.732949 -0.705646 -0.654587 -0.651390 -0.622448 -0.590655 -0.560618 -0.532204 -0.526479 -0.515684 -0.488744 -0.451048 -0.438238 -0.430284 -0.422842 -0.416930 -0.404313 -0.393615 -0.384447 -0.380902 -0.377424 -0.368192 -0.363415 -0.357479 -0.354663 -0.338959 -0.335604 -0.324080 -0.312152 -0.311765 -0.307407 -0.305116 -0.301987 -0.286133 -0.275086 -0.270087 -0.255003 -0.236018 -0.226963 -0.077320 -0.054144 0.030042 0.038551 0.060939 0.077292 0.082896 0.094553 0.097950 0.106382 0.107995 0.113307 0.118643 0.126981 0.137126 0.137841 0.147267 0.153319 0.157879 0.159772 0.165880 0.173930 0.179903 0.183264 0.188802 0.193016 0.202715 0.205022 0.216173 0.217324 0.225803 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15.958522 15.959531 15.956180 15.956756 15.954405 15.956593 15.958005 15.958045 2.317671 2.511730 2.651135 2.826957 2.805430 1.474843 1.571233 1.575540 1.612120 1.431415 1.624014 1.696488 1.821506 1.649974 1.389639 1.653812 1.542934 1.155614 1.529656 1.305350 1.608332 1.615235 2.011943 1.803887 1.363411 1.727801 1.372345 1.386477 1.251958 1.337746 1.320657 1.476164 1.693169 1.704583 1.495036 1.735410 2.155827 1.343019 1.299570 1.220319 2.329591 2.438257 2.351909 2.427416 2.378509 2.390388 2.371038 2.333790 2.167547 2.150938 1.509460 1.519312 1.165655 1.921276 1.320975 1.141082 1.620967 1.241132 1.627038 1.478025 1.431589 1.142870 1.160268 1.267449 1.963837 1.635393 1.189229 1.496026 1.366145 1.313274 1.560087 1.345502 1.458560 1.392399 1.382115 1.503078 1.618113 1.468321 1.509579 1.472857 1.679962 1.544306 1.557225 1.757005 1.547051 1.519491 1.601485 1.947434 1.649376 2.004348 1.783260 1.937976 2.040482 2.294622 2.341893 1.495837 2.306190 1.802074 2.151109 2.504574 2.210638 1.951076 1.994806 2.535415 2.164843 1.792106 2.102146 2.890222 2.390249 1.827004 2.100930 2.237605 2.214859 2.121879 2.311380 2.459027 2.649872 2.364429 2.672266 2.684924 2.629413 2.795874 2.693053 2.754939 3.047262 2.793894 2.850087 2.895673 2.919839 2.869921 2.963790 2.880528 2.941328 3.087104 2.819711 2.888588 2.733217 2.544686 2.595507 2.668491 2.696935 2.629878 2.696249 2.650141 2.743887 3.030816 3.083767 2.899766 3.034504 2.796299 2.686954 2.993219 2.933767 3.232981 3.238958 5.046810 5.119186 5.401989 5.368051 5.451751 57.412750 57.405428 57.404705 57.409367 57.395544 57.382655 57.408473 57.395897 57.403523 57.375474 57.378372 105.849952 105.846825 105.841808 105.838685 105.841155 8.002088981493D+02 PT3786.500S Thu Feb 1 12:54:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271565 -0.221662 -0.141431 -0.259437 -0.198584 0.230338 -0.538024 -0.453720 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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 H 1S 2S 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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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|32 H 1S|2S 1.13246 0.85920 0.94847 0.94944 0.99104 1.18744 1.21147 0.21495 0.39496 0.38543 1.13247 0.85914 0.95699 0.91756 1.10056 1.10482 1.19157 0.28810 0.29812 0.36825 1.13255 0.85911 0.98168 0.84811 1.18644 1.15204 1.03412 0.38138 0.29334 0.31775 1.13241 0.85925 0.95282 0.89800 1.03471 1.18415 1.19398 0.22004 0.39921 0.38414 1.13253 0.85913 0.97600 0.86415 1.24022 1.07885 1.05636 0.42259 0.38932 0.21156 1.17453 0.81377 0.74975 0.53356 0.83090 0.84325 0.82450 -0.00517 0.00606 0.01054 1.17430 0.81413 0.72657 0.65977 0.83896 0.90040 0.92433 0.07713 0.14099 0.23710 1.17430 0.81416 0.72747 0.65134 0.89461 0.88982 0.87679 0.10092 0.17652 0.14816 1.17431 0.81424 0.72631 0.61990 0.91765 0.87524 0.86166 0.23890 0.12365 0.08472 1.17431 0.81425 0.72475 0.62237 0.85847 0.92060 0.87430 0.10254 0.23387 0.10718 1.17466 0.81382 0.80591 0.25731 0.77591 0.90564 0.75345 0.10845 0.12131 0.13297 1.17464 0.81363 0.76150 0.52749 0.80496 0.69534 0.92961 0.00279 0.03841 0.07973 1.17418 0.81425 0.72730 0.69800 0.94141 0.94677 0.85054 0.19346 0.21065 0.13007 1.17463 0.81395 0.81130 0.20975 0.81069 0.75600 0.87366 0.02772 0.14463 0.06391 1.17446 0.81417 0.75240 0.61008 0.79870 0.88725 0.88343 0.07777 0.12342 0.14141 1.17422 0.81441 0.72754 0.67723 0.90055 0.89436 0.92626 0.17363 0.16424 0.20951 0.51121 0.24537 0.50920 0.25501 0.51208 0.23746 0.50931 0.25130 0.51342 0.26671 0.51450 0.25869 0.51427 0.26373 0.51455 0.26485 0.50567 0.26084 0.50471 0.25453 0.50650 0.25701 0.51020 0.25210 0.51546 0.25669 0.50639 0.27143 0.50826 0.26159 0.50777 0.23661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274867 -0.217602 -0.186510 -0.258729 -0.230708 0.218295 -0.493679 -0.454094 -0.436598 -0.432648 0.150572 0.171894 -0.686639 0.313758 -0.263084 -0.661937 0.243417 0.235787 0.250462 0.239387 0.219873 0.226813 0.222000 0.220605 0.233494 0.240754 0.236488 0.237698 0.227853 0.222184 0.230147 0.255618 0.00000 8.15050623e-01 -1.43301154e+00 -6.37791154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0717 -3.6424 -1.6211 4.4929 -75.0850 -101.5587 -94.6387 -0.1656 0.7787 -5.3501 15.3425 -11.1312 -4.2112 -0.1656 0.7787 -5.3501 34.4099 21.4182 32.4098 12.1615 -10.9618 18.8887 -7.4435 20.6994 11.1866 3.8502 -3295.0730 -842.0092 -744.0802 -48.1986 103.1785 43.3337 34.7750 43.1176 46.6712 -720.3433 -741.3159 -263.7308 -6.0792 28.1254 15.3288 0 -803.9047849 5.983E-9 2.936E-5 11.4067535,-8.2758004,-3.130953,-0.1231132,0.5789217,-3.9777033 C01 [X(C11H16O5)] 0.8150506 -1.4330115 -0.6377912 @ -0.000003866 0.000022259 -0.000047893 -0.000076702 0.000092589 0.000076394 -0.000013036 0.000021606 0.000024686 0.000037027 0.000007762 0.000010795 0.000005801 -0.000005415 -0.000013765 -0.000028903 0.000049331 0.000003968 0.000005298 0.000000137 0.000012732 0.000022419 -0.000054043 0.000016374 -0.000007076 -0.000001031 0.000005547 -0.000014820 0.000002796 -0.000002746 0.000086932 -0.000009615 -0.000052133 0.000041715 -0.000157956 -0.000000149 0.000022963 -0.000017131 -0.000011202 -0.000057047 0.000043865 0.000005490 0.000004824 -0.000032175 -0.000003344 -0.000023767 -0.000009208 -0.000009973 0.000012354 -0.000007790 -0.000009299 0.000011537 -0.000006892 -0.000022350 -0.000013615 0.000007054 -0.000010756 0.000000700 0.000016786 0.000004314 0.000003213 0.000002264 -0.000007410 -0.000002586 -0.000010403 0.000001792 0.000003440 -0.000001991 -0.000001357 -0.000012161 -0.000008016 -0.000013716 -0.000019095 0.000017153 0.000010622 0.000011089 0.000008095 -0.000003125 -0.000008298 -0.000007180 0.000004046 0.000000371 0.000016556 0.000005616 0.000004820 0.000003879 0.000005290 0.000003650 -0.000001374 0.000004755 0.000001251 0.000009460 0.000010705 0.000001567 0.000008630 0.000006092 212.1146999999999 AuxInfo=1/0/N:16,13,15,9,10,7,8,14,11,12,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,12.1,13.1/rA:32OOO1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s2s3s6;s1s2;s12;s4s5s12;s4;s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000245447 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1146999999999 0 1 AuxInfo=1/0/N:16,13,15,9,10,7,8,14,11,12,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,12.1,13.1/rA:32OOO1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s2s3s6;s1s2;s12;s4s5s12;s4;s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9345.inp" -scrdir="/scratch/" chk=000245447-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000245447 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000065 0.097855 0.030506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.258181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1201.3537662081 192 448 192 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,13,15,9,10,7,8,14,11,12,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,12.1,13.1/rA:32OOO1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s2s3s6;s1s2;s12;s4s5s12;s4;s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362718 0.000000 3.595421 2.330087 0.000000 3.364350 3.521852 5.556953 0.000000 3.025333 2.859312 4.041679 2.333215 0.000000 1.500696 2.411370 2.497799 4.436440 3.275524 0.000000 2.479878 3.553774 3.135525 5.784358 4.821183 1.552542 0.000000 2.544400 3.556827 3.238191 4.834457 3.178943 1.566351 2.483709 0.000000 3.217808 4.802118 4.330308 6.391976 5.338359 2.444993 1.545769 2.452699 0.000000 3.538975 4.823335 4.087442 6.236385 4.717477 2.494199 2.414074 1.555495 1.549655 0.000000 2.386464 1.420736 1.236276 4.486352 3.202833 1.535498 2.568857 2.607221 3.790981 3.689859 0.000000 1.476301 1.483225 3.542205 2.433218 2.477939 2.415814 3.621186 3.451577 4.596408 4.731862 2.362989 0.000000 2.448038 2.458113 4.653674 2.757077 3.776480 3.633359 4.473261 4.835355 5.517944 5.959219 3.557369 1.515472 0.000000 2.452631 2.429644 4.242768 1.381427 1.250837 3.218294 4.672040 3.610293 5.347764 5.083013 3.192285 1.557060 2.612242 0.000000 4.637995 4.765788 6.590679 1.503218 2.782485 5.559767 6.984007 5.612226 7.416400 7.027448 5.619348 3.833203 4.252012 2.452973 0.000000 5.626539 5.115067 6.870755 2.491300 3.337012 6.374656 7.867296 6.477515 8.465040 7.984347 6.081723 4.553800 4.935455 3.207133 1.529911 0.000000 2.536158 3.673287 3.701096 5.841882 5.299202 2.201408 1.102421 3.412427 2.242872 3.415036 3.031002 3.605102 4.082775 4.891569 7.167241 8.080243 0.000000 3.369905 3.819042 2.722646 6.527858 5.342965 2.170418 1.106911 2.961612 2.185834 2.766761 2.621709 4.271397 5.154720 5.320199 7.711721 8.450262 1.795261 0.000000 3.299578 3.635575 2.948833 5.067506 3.024972 2.222958 3.251348 1.102092 3.376314 2.229500 2.634597 3.841576 5.325390 3.764982 5.689548 6.335832 4.227042 3.428552 0.000000 2.481695 3.854643 4.089481 4.224521 2.761095 2.166212 3.215269 1.102688 3.001026 2.212431 3.262651 3.354042 4.693273 3.177765 4.856337 5.875058 3.961882 3.905769 1.776126 0.000000 3.066436 5.073641 5.069933 6.091686 5.368347 2.819911 2.188047 2.845689 1.106422 2.196566 4.311943 4.538563 5.306387 5.233656 7.095253 8.284465 2.509512 3.094114 3.908338 2.996825 0.000000 4.246694 5.712899 4.980550 7.479167 6.415885 3.428717 2.217381 3.434643 1.104035 2.227850 4.627047 5.609460 6.443953 6.434641 8.518929 9.564092 2.730304 2.484002 4.240466 4.042693 1.789288 0.000000 4.330164 5.192892 3.941162 7.018778 5.292340 3.037468 2.799426 2.197506 2.184554 1.106349 3.887945 5.389318 6.657429 5.772264 7.799077 8.621517 3.868194 2.701988 2.416866 3.071414 3.091748 2.469050 0.000000 4.206950 5.700922 5.109578 6.609287 5.127132 3.408461 3.402120 2.219450 2.226947 1.103920 4.665260 5.429602 6.649138 5.568241 7.232043 8.277775 4.308816 3.837538 2.812612 2.428436 2.489311 2.729483 1.784970 0.000000 3.411343 2.749253 5.045875 2.756403 4.012713 4.464113 5.407365 5.615301 6.521697 6.853292 4.078643 2.165281 1.101718 2.862197 4.128221 4.503145 5.056292 5.980071 5.947304 5.469138 6.366840 7.455946 7.491248 7.556916 0.000000 2.698142 3.412786 5.546096 2.647775 4.109158 4.117799 4.890509 5.155481 5.698296 6.198543 4.375310 2.154058 1.101277 2.891500 4.060691 4.984797 4.452460 5.727011 5.772517 4.812581 5.273642 6.631494 7.027090 6.746190 1.788289 0.000000 2.678676 2.664939 4.561005 3.846452 4.598234 3.667355 4.150788 5.077632 5.334617 6.007162 3.567715 2.142165 1.101836 3.537523 5.346108 6.002582 3.548096 4.750456 5.632987 5.123647 5.190064 6.135766 6.632846 6.791820 1.799733 1.798959 0.000000 4.606105 4.966049 6.496037 2.125355 2.473650 5.350488 6.789840 5.101980 7.034149 6.467092 5.563575 4.071667 4.793495 2.579329 1.104034 2.192089 7.118742 7.514005 5.128288 4.258018 6.729184 8.130391 7.232502 6.549332 4.857206 4.614377 5.842359 0.000000 5.169381 5.562608 7.502972 2.057194 3.772744 6.264777 7.593465 6.359429 7.954144 7.685724 6.460287 4.459442 4.594854 3.271672 1.101142 2.199585 7.672975 8.408277 6.563723 5.522584 7.497045 9.042536 8.539547 7.820820 4.476311 4.158354 5.681924 1.811350 0.000000 6.585836 6.171385 7.818673 3.445626 4.147732 7.303986 8.810934 7.247530 9.304768 8.726145 7.065795 5.599810 6.001171 4.184061 2.165907 1.105673 9.071774 9.403100 7.056000 6.574244 9.095752 10.406257 9.363596 8.919125 5.579721 5.970177 7.079710 2.552208 2.542901 0.000000 5.923742 5.225305 7.164804 2.727484 4.014702 6.777871 8.212139 7.106821 8.948657 8.618683 6.371740 4.696361 4.762392 3.606541 2.183533 1.103398 8.296795 8.785447 7.021425 6.570654 8.756495 10.036370 9.258632 8.997988 4.122705 4.831600 5.794897 3.108913 2.549493 1.789140 0.000000 5.464577 4.630916 6.148330 2.796264 2.862310 5.973969 7.504588 6.032254 8.163453 7.573119 5.502774 4.363570 4.983624 3.024137 2.182139 1.102574 7.815921 7.967564 5.730850 5.567223 8.124993 9.244941 8.093760 7.932454 4.566705 5.248053 5.983453 2.519237 3.112336 1.788024 1.796362 0.000000 C11H16O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1146999999999 AuxInfo=1/0/N:16,13,15,9,10,7,8,14,11,12,6,5,3,4,2,1/E:(4,5)(6,7)/CRV:8.3,9.3,12.1,13.1/rA:32OOO1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s6;s7;s8s9;s2s3s6;s1s2;s12;s4s5s12;s4;s15;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9649618 0.3215695 0.3057877 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= 8256 NPrTT= 42000 LenC2= 7578 LenP2D= 24972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.85D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -803.475700776211 -803.587590660999 -0.111889884788 -803.655652661681 -0.068062000681 -802.991000366096 0.664652295584 -803.862408113213 -0.871407747116 -803.901090674922 -0.038682561710 -803.904279073168 -0.003188398246 -803.904658653613 -0.000379580445 -803.904692304987 -0.000033651374 -803.904704563827 -0.000012258839 -803.904644357840 0.000060205986 -803.904644719603 -0.000000361763 -803.904644635462 0.000000084141 -803.904645068585 -0.000000433123 -803.904645089840 -0.000000021255 -803.904645090348 -0.000000000508 -803.904645090877 -0.000000000529 -803.904645090897 -0.000000000020 -803.904645090903 -0.000000000005 -803.904645091 19 8.002094680677e+02 -4.283204390145e+03 1.477736510778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256555. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.07D-15 1.01D-09 XBig12= 1.66D+02 4.54D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.07D-15 1.01D-09 XBig12= 5.72D+01 2.28D+00. 96 vectors produced by pass 2 Test12= 8.07D-15 1.01D-09 XBig12= 2.09D-01 4.99D-02. 96 vectors produced by pass 3 Test12= 8.07D-15 1.01D-09 XBig12= 1.12D-04 7.51D-04. 56 vectors produced by pass 4 Test12= 8.07D-15 1.01D-09 XBig12= 9.98D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 8.07D-15 1.01D-09 XBig12= 1.20D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 8.07D-15 1.01D-09 XBig12= 4.37D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 447 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.553 2.967 115.631 -8.489 -2.770 114.873 239.315 7.586 188.100 -36.193 -7.916 221.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1907.400S Thu Feb 1 13:02:53 2018 -18.82593 -18.81905 -18.79339 -18.77873 -18.77282 -10.04417 -10.04095 -10.03711 -9.98233 -9.97115 -9.90487 -9.90446 -9.90386 -9.89960 -9.89757 -9.89631 -1.04148 -1.02208 -0.97251 -0.94921 -0.92847 -0.77470 -0.73294 -0.70564 -0.65459 -0.65139 -0.62244 -0.59065 -0.56062 -0.53220 -0.52648 -0.51568 -0.48873 -0.45104 -0.43823 -0.43028 -0.42283 -0.41691 -0.40430 -0.39361 -0.38445 -0.38090 -0.37742 -0.36818 -0.36341 -0.35748 -0.35466 -0.33895 -0.33560 -0.32408 -0.31215 -0.31175 -0.30740 -0.30512 -0.30199 -0.28614 -0.27507 -0.27008 -0.25497 -0.23601 -0.22694 -0.07730 -0.05414 0.03006 0.03856 0.06098 0.07730 0.08291 0.09457 0.09797 0.10640 0.10799 0.11331 0.11867 0.12700 0.13713 0.13785 0.14726 0.15332 0.15788 0.15977 0.16588 0.17395 0.17991 0.18327 0.18881 0.19303 0.20272 0.20503 0.21620 0.21734 0.22585 0.23384 0.23703 0.24188 0.25170 0.25350 0.26296 0.27024 0.27131 0.28290 0.28876 0.29993 0.31375 0.31718 0.32930 0.33540 0.34978 0.36071 0.37213 0.37653 0.38410 0.39703 0.39983 0.41017 0.42880 0.43751 0.44880 0.45258 0.46477 0.47749 0.48680 0.49043 0.50608 0.52113 0.53846 0.55861 0.60590 0.62527 0.64269 0.68712 0.71336 0.74373 0.76071 0.77659 0.78026 0.79293 0.81868 0.83469 0.85217 0.86912 0.87805 0.90233 0.90588 0.92389 0.93868 0.95619 0.95751 1.00125 1.00546 1.01471 1.02504 1.05843 1.06567 1.07930 1.08743 1.09372 1.10148 1.11137 1.13019 1.13982 1.14609 1.15691 1.20004 1.22675 1.23299 1.24690 1.27225 1.35367 1.44807 1.45836 1.65431 1.68406 1.73878 1.75964 1.82592 22.34031 22.42300 22.47385 22.51600 22.54951 22.60080 22.60445 22.62067 22.62259 22.66847 22.68372 41.48586 41.50930 41.54275 41.55339 41.57214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275112 -0.217815 -0.186549 -0.258857 -0.230894 0.218393 -0.493831 -0.454044 -0.436529 -0.432729 0.150717 0.172424 -0.686847 0.314171 -0.263081 -0.661956 0.243415 0.235802 0.250435 0.239336 0.219871 0.226811 0.222021 0.220611 0.233508 0.240765 0.236482 0.237684 0.227841 0.222186 0.230157 0.255613 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 O O O O O C C C C C C C C C C C -0.275112 -0.217815 -0.186549 -0.258857 -0.230894 0.218393 -0.014614 0.035726 0.010152 0.009904 0.150717 0.172424 0.023909 0.314171 0.202445 0.046001 0.00000 8.78563308e-01 -6.96952377e-01 -1.36614238e+00 1.64553024e+02 2.96679725e+00 1.15631310e+02 -8.48881026e+00 -2.77049885e+00 1.14873095e+02 -19.0769 -11.7832 -6.8582 0.0003 0.0004 0.0011 7.4787 16.1966 45.2619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2470 15.5076 45.2347 57.5235 83.1323 102.6868 152.5675 182.4768 202.4347 217.6056 235.0791 235.5929 273.6297 284.3873 302.2813 324.0318 346.6157 388.1836 407.4089 449.5346 532.2900 560.6878 574.1722 626.5227 671.4342 683.5243 700.4174 715.7145 756.7649 785.2521 815.9506 823.6935 826.4033 832.6130 861.8167 892.5653 908.9565 935.9662 958.6237 984.0584 1003.7097 1033.6710 1050.2356 1077.1972 1090.7484 1100.0482 1104.2266 1132.3366 1155.6946 1167.3506 1192.2342 1206.2867 1228.4841 1233.6046 1245.5062 1273.6002 1288.5889 1306.4105 1312.5388 1320.9447 1350.9249 1393.6534 1398.5909 1446.0644 1446.4933 1455.2621 1456.5469 1458.4335 1464.1767 1470.0152 1479.5660 1484.4084 1631.0027 1717.6705 2996.3072 3001.1337 3003.6567 3004.3142 3018.7180 3032.9896 3035.9783 3065.2161 3074.9189 3090.4265 3091.5832 3098.4032 3104.0128 3124.4476 3125.4958 3129.1832 2.5666 4.7022 3.0848 4.7468 5.0006 4.3235 3.1126 1.9746 1.0789 3.4198 2.3778 1.4971 2.4277 4.5430 3.2939 5.4302 4.9114 3.1378 5.2853 3.5782 2.5849 3.3146 4.7981 5.2207 7.3338 4.6742 2.9027 9.5503 2.7665 2.2676 1.5512 2.1439 4.3607 5.2475 2.0097 2.7871 2.5255 1.7922 1.9695 3.3971 2.5044 1.8369 1.9365 1.8251 2.6020 2.4039 4.1629 2.3127 1.6797 1.9411 2.3813 2.4270 1.4803 4.4510 1.4606 1.1250 1.2795 1.3312 1.3199 1.5106 1.2849 1.2282 1.2561 1.0817 1.0839 1.0460 1.0891 1.0617 1.0425 1.0845 1.0987 1.0515 10.3735 12.8031 1.0362 1.0606 1.0670 1.0602 1.0355 1.0599 1.0626 1.0990 1.1029 1.1024 1.0975 1.1030 1.1042 1.1063 1.1011 1.1003 0.0004 0.0007 0.0037 0.0093 0.0204 0.0269 0.0427 0.0387 0.0260 0.0954 0.0774 0.0490 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