Gaussian 09 GINC-KIMIK2065 CBGUSER 000229588 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1701999999999 0 1 AuxInfo=1/0/N:12,14,11,13,9,7,5,6,8,10,3,4,2,1/E:(11,12)/CRV:11.1,12.1/rA:36SOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s2;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9049.inp" -scrdir="/scratch/" chk=000229588.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 000229588 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 32 16 16 16 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 1 1 1 1 1 1 31.9720718 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 10 13 6 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 25 26 12 27 28 29 30 31 14 32 33 34 35 36 1.6864 1.4401 1.4401 1.7469 1.4478 1.5347 1.5346 1.1075 1.1078 1.5356 1.1073 1.1074 1.5345 1.1072 1.1072 1.5298 1.1101 1.1131 1.5352 1.1071 1.1071 1.1146 1.1125 1.527 1.1076 1.1076 1.096 1.0958 1.096 1.5175 1.1072 1.1069 1.0957 1.0983 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 2 2 2 3 3 4 1 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 1 1 1 8 8 25 9 9 9 12 12 27 11 11 11 29 29 30 2 2 2 14 14 32 13 13 13 34 34 35 1 1 1 1 1 1 2 5 5 5 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 10 4 10 10 13 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 106.7532 106.5846 97.1039 119.2947 112.677 111.6614 117.15 111.3693 110.0053 109.9603 109.8145 109.819 105.7184 111.1322 109.8603 109.8036 110.0593 110.012 105.8385 111.3604 109.932 109.922 109.8295 109.8229 105.8255 111.34 109.4606 109.6251 110.2832 110.1583 105.8226 111.4788 110.0013 109.9944 109.7628 109.7623 105.6785 111.1526 110.8802 111.3155 109.8518 109.9066 103.4767 111.6811 109.879 109.8815 109.6921 109.6929 105.8472 111.6363 111.1912 111.6375 107.3955 107.35 107.3971 105.0601 108.2617 108.1089 112.2872 112.2745 110.5416 111.3978 111.1484 111.1018 108.1724 108.1643 106.6686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 2 2 2 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 2 2 2 10 10 10 10 10 10 10 10 10 13 13 13 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 8 25 26 8 25 26 8 25 26 14 32 33 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 12 27 28 12 27 28 12 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 36 66.5337 -61.9888 -177.1545 -144.6777 -22.1767 92.4431 -33.1537 89.3473 -156.0329 104.284 -133.215 -18.5952 178.6733 58.5173 -61.2622 179.8829 -58.0719 57.936 -58.1232 63.922 179.9299 57.9142 179.9594 -64.0326 179.9802 58.0238 -58.0785 57.876 -64.0805 179.8172 -57.9693 -179.9257 63.972 179.6594 57.4662 -58.1925 57.7299 -64.4633 179.878 -58.515 179.2917 63.6331 179.9768 -58.0239 57.9827 -58.0075 63.9919 179.9985 57.9781 179.9774 -64.016 175.6421 52.5487 -60.6714 -62.6413 174.2652 61.0451 53.8029 -69.2906 177.4894 179.9883 -58.0502 58.0242 57.8513 179.8127 -64.1129 -57.8836 64.0778 -179.8478 60.0403 179.9568 -60.1238 -62.0286 57.8879 177.8072 -177.887 -57.9705 61.9488 179.5195 -59.7674 58.8486 -63.0296 57.6835 176.2995 62.2582 -177.0288 -58.4127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 8778 NPrTT= 42554 LenC2= 7136 LenP2D= 22124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.49D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00146 0.00256 0.00290 0.00301 0.00310 0.00319 0.00352 0.00391 0.00413 0.00635 0.03350 0.03426 0.03451 0.03483 0.03588 0.03751 0.04000 0.04579 0.04710 0.04774 0.04793 0.04804 0.04809 0.04897 0.05482 0.05552 0.05605 0.05693 0.05794 0.05852 0.06991 0.08071 0.08170 0.08368 0.08386 0.08398 0.08402 0.08483 0.10221 0.11048 0.11588 0.11942 0.12064 0.12113 0.12249 0.12256 0.12332 0.13171 0.13616 0.15159 0.15866 0.16000 0.16007 0.16031 0.16094 0.16223 0.18148 0.19647 0.20408 0.21634 0.21901 0.21911 0.21961 0.22305 0.22407 0.23020 0.26042 0.28921 0.28963 0.29008 0.29023 0.29167 0.29722 0.30827 0.31388 0.32171 0.32282 0.32421 0.32590 0.32642 0.32843 0.32851 0.32855 0.32870 0.32880 0.32884 0.32904 0.32908 0.32917 0.32948 0.33053 0.33641 0.33869 0.33944 0.34132 0.34154 0.34219 0.35150 0.37685 0.45770 0.99390 RFO step: Lambda=-1.23157113D-08. 1 2 0.00046765 0.00000018 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A64 A65 A66 A67 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 3.54471 3.06082 3.06892 3.64519 2.81018 2.92202 2.92015 2.09658 2.09648 2.93091 2.09609 2.09611 2.92064 2.09793 2.09782 2.88644 2.09185 2.09105 2.92142 2.09779 2.09777 2.08206 2.08101 2.91775 2.09613 2.09623 2.09083 2.08911 2.09085 2.89396 2.09221 2.09095 2.08990 2.08462 2.08461 1.93718 1.89505 1.63995 2.07960 1.92085 1.94102 1.97869 1.97079 1.90741 1.90808 1.90830 1.90917 1.85659 1.95457 1.90750 1.90865 1.91590 1.91304 1.86185 1.97461 1.90877 1.90874 1.90616 1.90641 1.85534 1.92925 1.91074 1.91246 1.92089 1.91531 1.87437 1.97587 1.90865 1.90903 1.90590 1.90618 1.85426 1.92355 1.79116 1.79151 1.99112 2.00352 1.93971 1.97099 1.90530 1.90517 1.91196 1.91207 1.85470 1.93711 1.94640 1.93710 1.88128 1.87789 1.88128 1.83817 1.91014 1.91122 1.94669 1.94471 1.91140 1.90993 1.93493 1.93475 1.89444 1.89238 1.89646 1.50125 -0.81653 -2.80531 -2.92377 -0.79665 1.21751 -0.93317 1.19395 -3.07508 1.41019 -2.74587 -0.73171 2.93337 0.83858 -1.25680 3.13253 -1.02377 1.00846 -1.02263 1.10426 3.13648 1.00291 3.12980 -1.12116 3.13373 1.00487 -1.02031 1.00620 -1.12265 3.13535 -1.02045 3.13388 1.10870 3.12820 1.00940 -1.04199 1.00613 -1.11267 3.11912 -1.03344 3.13094 1.07955 3.13986 -1.01404 1.00994 -1.01301 1.11628 3.14025 1.00940 3.13869 -1.12052 3.10102 1.09713 -1.17016 -1.06937 -3.07326 0.94263 0.98972 -1.01416 3.00172 3.13999 -1.01187 1.00861 1.00916 3.14049 -1.12222 -1.01168 1.11964 3.14012 1.04479 -3.14050 -1.04262 -1.08279 1.01510 3.11298 -3.11089 -1.01300 1.08488 3.12234 -1.07182 1.03599 -1.09037 0.99866 3.10646 1.05162 3.14064 -1.03474 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -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 0.00000 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 -0.00003 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-0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00005 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00015 -0.00017 -0.00016 -0.00017 -0.00019 -0.00018 -0.00016 -0.00018 -0.00017 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00046 -0.00046 -0.00046 -0.00045 -0.00044 -0.00044 -0.00043 -0.00042 -0.00042 0.00008 0.00008 0.00006 0.00007 0.00007 0.00005 0.00007 0.00007 0.00005 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00005 0.00005 0.00005 0.00033 0.00031 0.00029 0.00034 0.00032 0.00029 0.00033 0.00031 0.00029 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00009 0.00004 0.00002 -0.00007 0.00001 0.00007 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 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0.00013 0.00008 0.00009 -0.00010 -0.00010 -0.00009 -0.00008 -0.00007 -0.00006 -0.00008 -0.00007 -0.00006 0.00007 0.00003 0.00004 0.00007 0.00003 0.00004 0.00009 0.00005 0.00006 -0.00003 0.00003 0.00009 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00021 0.00003 0.00019 0.00014 -0.00008 -0.00007 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00008 -0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00007 -0.00003 -0.00001 -0.00004 0.00004 -0.00003 0.00004 -0.00001 0.00038 0.00033 0.00032 0.00018 0.00014 0.00011 0.00002 -0.00002 -0.00005 0.00008 0.00004 0.00001 0.00075 0.00075 0.00080 0.00009 0.00015 0.00014 0.00008 0.00014 0.00013 0.00007 0.00013 0.00012 0.00016 0.00013 0.00013 0.00017 0.00014 0.00014 0.00016 0.00013 0.00013 -0.00036 -0.00034 -0.00034 -0.00039 -0.00037 -0.00037 -0.00040 -0.00038 -0.00039 0.00002 0.00004 0.00002 0.00004 0.00006 0.00004 0.00002 0.00004 0.00002 -0.00059 -0.00058 -0.00051 -0.00057 -0.00056 -0.00049 -0.00057 -0.00056 -0.00049 0.00020 0.00016 0.00015 0.00019 0.00014 0.00014 0.00020 0.00015 0.00014 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00040 0.00034 0.00033 0.00041 0.00034 0.00034 0.00042 0.00036 0.00035 3.54468 3.06085 3.06901 3.64512 2.81019 2.92202 2.92016 2.09658 2.09649 2.93092 2.09609 2.09610 2.92066 2.09793 2.09781 2.88645 2.09183 2.09106 2.92142 2.09779 2.09777 2.08207 2.08101 2.91777 2.09612 2.09624 2.09083 2.08912 2.09085 2.89397 2.09220 2.09095 2.08990 2.08464 2.08460 1.93698 1.89508 1.64014 2.07975 1.92077 1.94096 1.97868 1.97082 1.90740 1.90806 1.90829 1.90918 1.85660 1.95456 1.90749 1.90863 1.91595 1.91301 1.86185 1.97461 1.90878 1.90875 1.90618 1.90638 1.85533 1.92928 1.91076 1.91243 1.92085 1.91532 1.87439 1.97590 1.90864 1.90901 1.90590 1.90617 1.85426 1.92362 1.79114 1.79152 1.99106 2.00354 1.93968 1.97100 1.90530 1.90518 1.91192 1.91211 1.85469 1.93711 1.94641 1.93708 1.88128 1.87790 1.88128 1.83815 1.91015 1.91118 1.94668 1.94478 1.91137 1.90992 1.93489 1.93479 1.89442 1.89242 1.89645 1.50163 -0.81620 -2.80498 -2.92359 -0.79651 1.21762 -0.93316 1.19392 -3.07513 1.41027 -2.74583 -0.73170 2.93412 0.83933 -1.25600 3.13261 -1.02362 1.00859 -1.02255 1.10440 3.13661 1.00298 3.12993 -1.12104 3.13388 1.00500 -1.02018 1.00637 -1.12252 3.13549 -1.02029 3.13401 1.10883 3.12785 1.00906 -1.04234 1.00575 -1.11304 3.11875 -1.03384 3.13056 1.07916 3.13987 -1.01400 1.00995 -1.01297 1.11634 3.14029 1.00943 3.13874 -1.12049 3.10043 1.09655 -1.17067 -1.06994 -3.07382 0.94213 0.98915 -1.01473 3.00123 3.14019 -1.01172 1.00875 1.00935 3.14063 -1.12209 -1.01149 1.11979 3.14026 1.04473 -3.14056 -1.04268 -1.08283 1.01506 3.11294 -3.11091 -1.01302 1.08486 3.12275 -1.07148 1.03632 -1.08996 0.99900 3.10680 1.05204 3.14100 -1.03439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001940 0.000468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.244465e-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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 3 4 10 13 6 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 25 26 12 27 28 29 30 31 14 32 33 34 35 36 1.8758 1.6197 1.624 1.929 1.4871 1.5463 1.5453 1.1095 1.1094 1.551 1.1092 1.1092 1.5455 1.1102 1.1101 1.5274 1.107 1.1065 1.5459 1.1101 1.1101 1.1018 1.1012 1.544 1.1092 1.1093 1.1064 1.1055 1.1064 1.5314 1.1071 1.1065 1.1059 1.1031 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 2 2 2 3 3 4 1 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 1 1 1 8 8 25 9 9 9 12 12 27 11 11 11 29 29 30 2 2 2 14 14 32 13 13 13 34 34 35 1 1 1 1 1 1 2 5 5 5 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 10 4 10 10 13 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 110.9925 108.5786 93.962 119.1526 110.0568 111.2123 113.3706 112.918 109.2867 109.325 109.3377 109.3875 106.3748 111.9883 109.2915 109.3574 109.7731 109.6092 106.6763 113.1366 109.3647 109.3628 109.2152 109.2293 106.3034 110.5377 109.4772 109.5761 110.0587 109.7393 107.3936 113.2089 109.3577 109.3795 109.2001 109.2158 106.2414 110.2111 102.6259 102.6458 114.0825 114.7932 111.137 112.9296 109.1658 109.1583 109.5472 109.5538 106.2664 110.9884 111.5203 110.9875 107.7895 107.5952 107.7892 105.3194 109.4428 109.5046 111.5369 111.4236 109.515 109.4308 110.8631 110.8531 108.5435 108.4251 108.6593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 10 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 9 9 9 27 27 27 28 28 28 2 2 2 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 10 10 10 10 10 10 10 10 10 13 13 13 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 8 25 26 8 25 26 8 25 26 14 32 33 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 1 25 26 1 25 26 1 25 26 12 27 28 12 27 28 12 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 86.015 -46.7839 -160.7322 -167.5195 -45.6446 69.7582 -53.4669 68.408 -176.1892 80.7981 -157.327 -41.9242 168.0697 48.0472 -72.0095 179.4806 -58.6574 57.7803 -58.5925 63.2695 179.7073 57.4624 179.3244 -64.2379 179.5494 57.5749 -58.4594 57.6512 -64.3233 179.6424 -58.4675 179.558 63.5237 179.2329 57.8341 -59.7017 57.6472 -63.7516 178.7126 -59.2115 179.3897 61.8539 179.9005 -58.1002 57.8652 -58.0414 63.9579 179.9233 57.8345 179.8338 -64.2008 177.6755 62.8612 -67.0455 -61.2705 -176.0848 54.0086 56.707 -58.1073 171.9861 179.908 -57.976 57.7889 57.8206 179.9366 -64.2985 -57.9653 64.1508 179.9156 59.8621 -179.9374 -59.7379 -62.0395 58.1609 178.3604 -178.241 -58.0405 62.1589 178.8971 -61.4106 59.3577 -62.4734 57.2188 177.9872 60.2534 179.9456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 AuxInfo=1/0/N:12,14,11,13,9,7,5,6,8,10,3,4,2,1/E:(11,12)/CRV:11.1,12.1/rA:36SOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s2;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.686362 0.000000 1.440094 2.513510 0.000000 1.440133 2.510815 2.485439 0.000000 5.235358 6.301866 5.274869 6.024234 0.000000 4.091494 4.988532 4.440840 4.910755 1.534659 0.000000 6.577795 7.485338 6.722466 7.353523 1.534599 2.535046 0.000000 2.705711 3.875517 2.961959 3.575101 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74094 1.22753 0.97498 1.00651 1.17551 0.32488 1.79985 1.79878 1.80049 0.20848 0.20846 0.20743 0.74715 0.73163 0.75488 0.47133 0.38992 0.22359 1.13241 0.85929 0.93762 0.95991 1.00536 1.11218 1.30576 0.24984 0.41846 0.48727 1.13252 0.85904 0.95755 1.02122 1.22352 1.12884 1.06225 0.46619 0.36513 0.33473 1.13252 0.85905 0.95754 1.01686 1.17901 1.21116 1.02533 0.44105 0.41857 0.30915 1.17428 0.81421 0.72390 0.61639 0.86252 0.88422 0.91597 0.04897 0.14177 0.20482 1.17429 0.81421 0.72381 0.61863 0.86113 0.88342 0.91788 0.04485 0.13999 0.18919 1.17429 0.81421 0.72429 0.61208 0.86695 0.88223 0.91321 0.04929 0.14443 0.20035 1.17426 0.81425 0.72003 0.63039 0.83837 0.89459 0.93745 0.02385 0.13081 0.20907 1.17430 0.81422 0.72526 0.60645 0.86542 0.88215 0.91275 0.04230 0.14003 0.19724 1.17414 0.81407 0.72180 0.75379 0.84801 0.91385 0.97459 0.04952 0.15215 0.24723 1.17429 0.81427 0.72485 0.59961 0.86171 0.88488 0.91394 0.04898 0.14534 0.19164 1.17423 0.81433 0.72637 0.67338 0.89153 0.90852 0.91923 0.16878 0.20420 0.22798 1.17439 0.81428 0.74935 0.59278 0.69140 0.93487 0.96914 0.00899 0.10334 0.16977 1.17421 0.81435 0.72807 0.67034 0.91824 0.87577 0.93403 0.19583 0.13400 0.22169 0.51424 0.28380 0.51411 0.28206 0.51460 0.28465 0.51414 0.28639 0.51495 0.28868 0.51494 0.28883 0.51083 0.25959 0.50607 0.24472 0.51476 0.29120 0.51474 0.29103 0.49599 0.20995 0.49762 0.21904 0.51499 0.28795 0.51499 0.28787 0.51500 0.27110 0.51556 0.26514 0.51501 0.27109 0.51282 0.25664 0.51353 0.25886 0.51054 0.27316 0.51058 0.25723 0.51055 0.25782 -1.9211 3.1491 0.4502 3.7162 -90.7938 -101.5668 -99.9235 9.7858 6.2589 -0.8165 6.6342 -4.1387 -2.4955 9.7858 6.2589 -0.8165 66.1309 17.7003 39.1188 -25.5704 37.2286 39.8312 -28.7793 12.4659 9.9322 -6.6235 -9623.4681 -536.0214 -377.3684 127.7917 278.4637 68.3343 -36.3951 138.5854 -61.4221 -1836.5185 -1814.3181 -153.8520 -29.2139 42.0676 46.3098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 AuxInfo=1/0/N:12,14,11,13,9,7,5,6,8,10,3,4,2,1/E:(11,12)/CRV:11.1,12.1/rA:36SOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s2;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.875779 0.000000 1.619716 2.884249 0.000000 1.624005 2.845532 2.797074 0.000000 5.408305 6.666562 5.625161 5.999710 0.000000 4.258699 5.283709 4.738540 4.995989 1.546267 0.000000 6.780339 7.850836 7.060035 7.397870 1.545277 2.576772 0.000000 2.844243 4.181253 3.293320 3.594459 2.567553 1.550972 3.953948 0.000000 7.985953 9.211333 8.109296 8.510595 2.579416 3.960395 1.545536 5.146935 0.000000 1.928951 2.781979 2.913302 2.936863 3.912719 2.529978 5.106745 1.527437 6.454035 0.000000 9.336944 10.427214 9.520143 9.891858 3.962872 5.157815 2.581051 6.496440 1.545948 7.687777 0.000000 10.560515 11.768102 10.634342 11.048832 5.155034 6.499830 3.959581 7.722524 2.575622 9.013869 1.544008 0.000000 2.818330 1.487085 3.625051 3.202202 8.025403 6.685547 9.261798 5.486424 10.591658 4.156991 11.842633 13.159735 0.000000 4.131621 2.400004 4.995764 4.545401 8.974162 7.528608 10.070715 6.530789 11.487256 5.067861 12.630805 14.021789 1.531419 0.000000 5.504196 6.930918 5.799246 5.800087 1.109463 2.180622 2.180413 2.795076 2.806013 4.201955 4.250031 5.270244 8.191499 9.226273 0.000000 5.477039 6.818123 5.366816 6.206349 1.109410 2.181079 2.181018 2.786628 2.813176 4.204846 4.254063 5.277837 8.159073 9.187446 1.776429 0.000000 4.574144 5.424698 5.369100 5.092946 2.180490 1.109202 2.809668 2.190847 4.247996 2.756687 5.278329 6.679423 6.786947 7.506921 2.530026 3.095427 0.000000 4.550272 5.285004 4.908824 5.561144 2.181353 1.109215 2.803800 2.188742 4.249222 2.766728 5.275011 6.680677 6.753916 7.462893 3.095756 2.538121 1.779555 0.000000 6.984489 7.944859 7.499710 7.468540 2.181294 2.802421 1.110178 4.247408 2.179584 5.221727 2.809292 4.247487 9.334885 10.052150 2.538634 3.096809 2.577896 3.121410 0.000000 6.968685 7.854557 7.174456 7.792868 2.181225 2.809328 1.110117 4.246416 2.179723 5.231279 2.807868 4.247593 9.313979 10.025428 3.096335 2.533874 3.142719 2.579006 1.776738 0.000000 3.028440 4.598633 3.581002 3.259339 2.792270 2.185357 4.239526 1.106959 5.258569 2.172155 6.671083 7.794064 5.734355 6.881996 2.561419 3.103649 2.546279 3.101039 4.442054 4.777987 0.000000 2.980626 4.412579 2.840085 3.946194 2.808524 2.186319 4.245609 1.106534 5.275463 2.167753 6.680814 7.811033 5.676921 6.812050 3.141836 2.570352 3.102976 2.532457 4.784055 4.432637 1.783844 0.000000 8.052277 9.404722 8.233433 8.371666 2.810165 4.248864 2.181375 5.265427 1.110102 6.633708 2.179693 2.801121 10.718350 11.684952 2.579566 3.141187 4.436270 4.783987 2.534780 3.096058 5.140927 5.462858 0.000000 8.036993 9.327576 7.936426 8.660342 2.808661 4.252699 2.181649 5.263130 1.110091 6.640210 2.179889 2.802502 10.698979 11.661205 3.127734 2.585767 4.786270 4.449087 3.096173 2.536931 5.431827 5.156099 1.775936 0.000000 2.421542 2.670541 3.113514 3.749010 4.294339 2.853869 5.327046 2.218196 6.734588 1.101778 7.871867 9.248011 4.153738 4.862728 4.818851 4.484479 3.172930 2.639428 5.500198 5.218354 3.119927 2.552553 7.081002 6.863788 0.000000 2.421491 2.924605 3.763032 2.937774 4.320232 2.897271 5.371981 2.226314 6.765311 1.101224 7.915023 9.280692 4.177843 4.919514 4.484223 4.841920 2.679728 3.246644 5.256988 5.573294 2.543727 3.119269 6.870441 7.114557 1.817042 0.000000 9.471111 10.426804 9.601465 10.187232 4.248426 5.275031 2.807732 6.675182 2.178596 7.767959 1.109223 2.181831 11.880182 12.591704 4.782127 4.441857 5.460677 5.156365 3.132273 2.577390 7.022312 6.797565 3.093555 2.533105 7.795709 8.050268 0.000000 9.482712 10.494174 9.847118 9.941883 4.248383 5.270412 2.806169 6.675700 2.178540 7.760826 1.109279 2.181958 11.896001 12.611875 4.442482 4.785663 5.155055 5.446086 2.577191 3.127404 6.798845 7.031882 2.533800 3.093670 7.985803 7.833766 1.774873 0.000000 10.640595 11.898467 10.545336 11.206677 5.313968 6.720085 4.283443 7.841415 2.842924 9.187345 2.198156 1.106418 13.286177 14.202684 5.490001 5.202574 7.069589 6.844987 4.813042 4.471958 7.954057 7.772866 3.163987 2.616840 9.380014 9.576213 2.547530 3.108333 0.000000 11.498266 12.625934 11.613581 12.009047 6.095134 7.354018 4.779000 8.654488 3.539121 9.883083 2.204182 1.105511 14.038072 14.834766 6.260507 6.266806 7.458451 7.457576 4.935652 4.935501 8.766585 8.779781 3.817478 3.819080 10.065908 10.105342 2.530143 2.529515 1.787098 0.000000 10.650001 11.957138 10.769708 10.981682 5.312980 6.715713 4.281835 7.840904 2.841946 9.180493 2.198153 1.106429 13.299584 14.220015 5.193816 5.499654 6.834282 7.066589 4.469248 4.811691 7.755164 7.978754 2.614251 3.164434 9.538884 9.393147 3.108246 2.548432 1.785625 1.787102 0.000000 2.899953 2.129150 3.904759 2.677719 8.116319 6.836294 9.395031 5.579114 10.680878 4.343312 11.965285 13.247654 1.107149 2.194508 8.134563 8.318398 6.849883 7.074467 9.406383 9.572746 5.614659 5.871284 10.694828 10.840053 4.603373 4.204059 12.102028 11.970650 13.416947 14.146969 13.296955 0.000000 3.115522 2.129436 3.411787 3.620036 8.421630 7.167713 9.721289 5.876124 10.989521 4.686201 12.289666 13.558101 1.106485 2.192582 8.605622 8.414543 7.417415 7.201918 9.906809 9.748062 6.142153 5.863782 11.132089 10.989709 4.625817 4.922026 12.307326 12.433049 13.598898 14.467401 13.712562 1.807913 0.000000 4.962189 3.374928 5.734961 5.165793 9.990197 8.567707 11.122704 7.507889 12.521904 6.077609 13.689746 15.066988 2.166833 1.105929 10.191701 10.189124 8.539473 8.540782 11.099296 11.105588 7.782806 7.763412 12.682953 12.687582 5.931470 5.910992 13.672755 13.666678 15.243509 15.893845 15.237326 2.544025 2.527587 0.000000 4.347662 2.659695 5.480595 4.625172 8.807092 7.319598 9.810562 6.464866 11.264591 4.960310 12.339931 13.764506 2.182989 1.103136 9.038685 9.149351 7.140377 7.282511 9.674813 9.787809 6.787745 6.914401 11.445606 11.540698 4.808313 4.587041 12.319099 12.228203 14.028269 14.537203 13.947461 2.530982 3.109453 1.793310 0.000000 4.479602 2.642171 5.132576 5.216379 9.062394 7.601894 10.094047 6.698904 11.529378 5.237759 12.624648 14.034426 2.182858 1.103129 9.439271 9.212328 7.656306 7.377118 10.131047 9.929287 7.208129 6.887214 11.827776 11.654877 4.802508 5.225293 12.490324 12.649857 14.174664 14.819065 14.315691 3.110733 2.541610 1.791971 1.792337 0.000000 1.9190082 0.1244478 0.1212555 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= 180 180 180 180 180 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 42554 LenC2= 6967 LenP2D= 21513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.49D-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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1016.19775548292 -1016.28926949326 -0.091514010339 -1016.72628288412 -0.437013390865 -1016.72531812162 0.000964762500 -1016.85574382999 -0.130425708372 -1016.87211823682 -0.016374406830 -1016.87335288105 -0.001234644230 -1016.87342835712 -0.000075476064 -1016.87344426718 -0.000015910058 -1016.87358600720 -0.000141740025 -1016.87358608527 -0.000000078073 -1016.87358612312 -0.000000037843 -1016.87358621188 -0.000000088764 -1016.87358622790 -0.000000016020 -1016.87358622840 -0.000000000503 -1016.87358622848 -0.000000000073 -1016.87358622847 0.000000000011 -1016.87358623 17 1.014410392828e+03 -4.479809159939e+03 1.402909274195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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. -7.55814249e-01 1.23893632e+00 1.77110584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 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 1 1 1 1 1 1 -0.026272950 0.118033793 0.006467734 0.011083710 0.056778519 0.014575451 -0.024856258 -0.124458566 0.148965099 0.065636976 -0.071928651 -0.171419505 0.000861694 0.003594865 -0.001153931 0.003366247 -0.001859116 -0.000391176 0.000175765 -0.005001731 0.001513160 -0.001195080 -0.007233817 0.004727469 -0.001005494 0.004962293 -0.001387553 -0.056519010 0.049987236 -0.010096251 -0.000972653 -0.000021525 0.000252441 -0.005912180 0.002035290 0.000083080 0.012685690 -0.006286537 0.001704484 0.000967732 0.005236635 0.001160760 -0.000041903 -0.000033778 -0.001745690 0.000403104 0.000835143 0.001311160 -0.000812682 -0.000485413 -0.001922775 0.000067175 0.000418033 0.002013890 -0.000262665 -0.000539464 -0.001890783 0.000174986 0.000491159 0.001889088 0.000046042 0.001280367 0.000223324 0.000255799 0.002226428 -0.003584330 -0.000204508 -0.000487343 -0.002047898 0.000261518 0.000610122 0.001993336 0.005588130 -0.010593588 0.002533882 0.008140945 -0.009159714 0.002726478 0.001033139 0.000219399 0.001059941 0.000728501 -0.000384628 -0.001243187 0.001157952 -0.002047125 0.006366280 -0.006121387 0.003336453 -0.000222247 -0.000059940 -0.005086525 -0.004452504 0.003509231 -0.001238098 0.001974578 0.004297792 -0.000861103 -0.000453582 0.005706768 -0.002394096 0.000990839 -0.000017424 0.000704156 -0.004301402 -0.001894762 -0.000649075 0.003780339 0.171419505 0.030767059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.95526550690 -1016.95528161476 -0.000016107857 -1016.95528062768 0.000000987080 -1016.95528180589 -0.000001178216 -1016.95528180661 -0.000000000714 -1016.95528181915 -0.000000012541 -1016.95528182178 -0.000000002633 -1016.95528182180 -0.000000000021 -1016.95528182179 0.000000000008 -1016.95528182 9 1.012712784879e+03 -4.388678890347e+03 1.358865996097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 402653184 MDV= 230869011 LenX= 230869011 LenY= 230831706 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. 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74111 1.22727 0.97868 1.00465 1.16811 0.54647 1.79748 1.79583 1.79589 0.21021 0.20954 0.20809 0.69083 0.67886 0.69740 0.54991 0.41919 0.25066 1.13270 0.85907 0.96457 0.96114 0.96584 1.02315 1.31682 0.25997 0.41682 0.51091 1.13288 0.85888 0.98224 1.01831 1.19821 1.10166 0.95458 0.49769 0.42200 0.35508 1.13288 0.85889 0.98103 1.01906 1.18646 1.16970 0.89891 0.49735 0.45954 0.32819 1.17431 0.81422 0.72391 0.62280 0.85213 0.87985 0.92054 0.04547 0.13703 0.20932 1.17431 0.81422 0.72429 0.62718 0.84691 0.87940 0.92286 0.04600 0.13485 0.20475 1.17431 0.81422 0.72390 0.61951 0.85840 0.87781 0.91585 0.04706 0.14214 0.19870 1.17426 0.81425 0.72243 0.62895 0.82981 0.89255 0.94864 0.01244 0.12281 0.18006 1.17432 0.81424 0.72487 0.61306 0.85681 0.87757 0.91560 0.03977 0.13722 0.20008 1.17443 0.81399 0.73332 0.77368 0.78734 0.85094 0.97556 0.07787 0.13572 0.29012 1.17431 0.81428 0.72447 0.60754 0.85262 0.87951 0.91692 0.04657 0.14325 0.19660 1.17426 0.81436 0.72491 0.68478 0.88150 0.90117 0.91663 0.16420 0.20083 0.23222 1.17444 0.81428 0.74981 0.60154 0.68436 0.92354 0.96876 0.00848 0.10472 0.19403 1.17424 0.81437 0.72803 0.67815 0.90316 0.87187 0.93785 0.18650 0.13057 0.23130 0.51327 0.28681 0.51324 0.28517 0.51327 0.28363 0.51306 0.28373 0.51349 0.29517 0.51349 0.29446 0.51020 0.25908 0.50840 0.25029 0.51338 0.29655 0.51337 0.29606 0.50421 0.20629 0.50503 0.20954 0.51413 0.29042 0.51413 0.29072 0.51085 0.27852 0.51128 0.27215 0.51085 0.27869 0.51092 0.25265 0.51453 0.26371 0.50612 0.27818 0.50866 0.26116 0.50866 0.25792 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O 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 H H H H H H 1.029813 -0.410978 -0.521538 -0.532006 -0.379584 -0.374783 -0.371881 -0.326194 -0.353544 -0.612961 -0.356070 -0.694861 -0.223964 -0.656041 0.199913 0.201591 0.203101 0.203219 0.191337 0.192059 0.230723 0.241314 0.190071 0.190573 0.289498 0.285436 0.195451 0.195154 0.210638 0.216570 0.210455 0.236428 0.221758 0.215702 0.230186 0.233416 0.00000 -7.57061537e-01 1.41547345e+00 -1.69481904e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9243 3.5978 -0.4308 4.1027 -86.7933 -103.4471 -101.1535 11.3026 -0.5682 0.0290 10.3380 -6.3158 -4.0222 11.3026 -0.5682 0.0290 89.8473 27.9352 -6.5541 -30.1486 46.5318 -1.3987 -31.7804 17.0460 -4.1891 -2.7642 -10081.9085 -623.8728 -307.3453 139.0613 -6.3460 71.8658 9.8973 -15.4517 5.0606 -1997.4568 -1924.2466 -157.5322 -12.9696 -8.0258 50.4142 0 -1016.9552818 5.924E-9 8.977E-6 7.6860535,-4.6956374,-2.9904161,8.40318,-0.4224374,0.0215246 C01 [X(C10H22O3S1)] -0.7570615 1.4154735 -0.1694819 @ -0.000011766 0.000027447 0.000019377 0.000000611 -0.000019334 0.000014126 -0.000001035 0.000009376 -0.000005156 0.000005519 -0.000005701 -0.000053527 -0.000003545 0.000003450 -0.000002270 0.000005694 -0.000001532 0.000001669 0.000007044 -0.000001031 0.000001520 -0.000012360 0.000001432 -0.000004329 -0.000007897 0.000004630 0.000000815 0.000014201 -0.000024560 -0.000008461 0.000005996 -0.000000523 0.000001809 -0.000009952 -0.000003467 0.000002583 0.000008434 0.000000904 -0.000000859 0.000006021 0.000006356 0.000014900 0.000000923 0.000006186 -0.000009261 0.000001722 -0.000005759 -0.000004635 -0.000003265 0.000008599 0.000007837 -0.000000171 -0.000009127 0.000005623 -0.000000429 0.000007189 0.000007592 -0.000001579 -0.000005646 0.000005370 0.000002135 0.000010115 -0.000006665 -0.000000229 -0.000007346 -0.000004773 0.000001195 0.000005210 -0.000008085 0.000000780 -0.000005119 -0.000004428 -0.000002206 -0.000004959 0.000005165 0.000000618 0.000006498 0.000006509 -0.000002202 -0.000005813 0.000006750 0.000001447 0.000008562 0.000007591 0.000001058 -0.000005673 -0.000002558 -0.000000901 0.000001468 0.000004815 0.000002501 0.000007033 -0.000006015 0.000003893 0.000005036 -0.000004556 -0.000009035 -0.000010123 -0.000007731 -0.000000824 -0.000001385 0.000002477 -0.000002523 0.000004683 0.000009045 0.000000130 -0.000007076 0.000007733 200.1701999999999 AuxInfo=1/0/N:12,14,11,13,9,7,5,6,8,10,3,4,2,1/E:(11,12)/CRV:11.1,12.1/rA:36SOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s2;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000229588 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H22O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1701999999999 0 1 AuxInfo=1/0/N:12,14,11,13,9,7,5,6,8,10,3,4,2,1/E:(11,12)/CRV:11.1,12.1/rA:36SOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s2;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10308.inp" -scrdir="/scratch/" chk=000229588-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 000229588 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 32 16 16 16 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 1 1 1 1 1 1 31.9720718 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000049 0.000012 0.018753 0.006711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.995729e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.1448223327 192 436 192 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 AuxInfo=1/0/N:12,14,11,13,9,7,5,6,8,10,3,4,2,1/E:(11,12)/CRV:11.1,12.1/rA:36SOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s2;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.875779 0.000000 1.619716 2.884249 0.000000 1.624005 2.845533 2.797075 0.000000 5.408305 6.666563 5.625161 5.999710 0.000000 4.258699 5.283710 4.738540 4.995988 1.546267 0.000000 6.780339 7.850836 7.060035 7.397870 1.545277 2.576773 0.000000 2.844243 4.181254 3.293320 3.594459 2.567553 1.550972 3.953948 0.000000 7.985953 9.211333 8.109296 8.510594 2.579416 3.960395 1.545535 5.146934 0.000000 1.928951 2.781979 2.913303 2.936863 3.912719 2.529978 5.106746 1.527437 6.454035 0.000000 9.336943 10.427214 9.520142 9.891858 3.962872 5.157815 2.581051 6.496440 1.545948 7.687777 0.000000 10.560514 11.768102 10.634342 11.048831 5.155034 6.499830 3.959580 7.722523 2.575622 9.013869 1.544008 0.000000 2.818331 1.487085 3.625052 3.202203 8.025404 6.685547 9.261799 5.486424 10.591658 4.156991 11.842633 13.159735 0.000000 4.131621 2.400004 4.995765 4.545401 8.974162 7.528608 10.070716 6.530789 11.487255 5.067861 12.630805 14.021789 1.531419 0.000000 5.504196 6.930918 5.799246 5.800086 1.109463 2.180622 2.180414 2.795076 2.806013 4.201955 4.250030 5.270243 8.191499 9.226272 0.000000 5.477039 6.818124 5.366816 6.206349 1.109410 2.181079 2.181019 2.786628 2.813176 4.204847 4.254063 5.277836 8.159074 9.187446 1.776429 0.000000 4.574144 5.424698 5.369100 5.092946 2.180490 1.109202 2.809669 2.190847 4.247996 2.756687 5.278329 6.679423 6.786947 7.506921 2.530026 3.095427 0.000000 4.550272 5.285004 4.908824 5.561144 2.181353 1.109216 2.803800 2.188742 4.249221 2.766728 5.275011 6.680677 6.753917 7.462893 3.095756 2.538121 1.779555 0.000000 6.984489 7.944859 7.499710 7.468540 2.181294 2.802421 1.110178 4.247408 2.179584 5.221727 2.809292 4.247487 9.334885 10.052150 2.538634 3.096808 2.577896 3.121410 0.000000 6.968685 7.854557 7.174455 7.792867 2.181225 2.809329 1.110117 4.246416 2.179723 5.231280 2.807868 4.247593 9.313979 10.025428 3.096336 2.533874 3.142719 2.579005 1.776738 0.000000 3.028440 4.598633 3.581002 3.259338 2.792270 2.185357 4.239527 1.106958 5.258569 2.172155 6.671083 7.794063 5.734355 6.881996 2.561419 3.103649 2.546279 3.101039 4.442054 4.777987 0.000000 2.980626 4.412580 2.840085 3.946193 2.808524 2.186319 4.245610 1.106534 5.275463 2.167753 6.680814 7.811033 5.676922 6.812050 3.141836 2.570352 3.102976 2.532458 4.784055 4.432638 1.783843 0.000000 8.052277 9.404722 8.233433 8.371666 2.810165 4.248864 2.181375 5.265427 1.110102 6.633709 2.179693 2.801120 10.718351 11.684952 2.579566 3.141187 4.436270 4.783987 2.534780 3.096059 5.140928 5.462858 0.000000 8.036993 9.327576 7.936426 8.660341 2.808661 4.252698 2.181649 5.263130 1.110091 6.640210 2.179889 2.802501 10.698979 11.661205 3.127734 2.585767 4.786270 4.449087 3.096172 2.536931 5.431827 5.156099 1.775936 0.000000 2.421542 2.670541 3.113514 3.749010 4.294339 2.853869 5.327046 2.218196 6.734587 1.101778 7.871867 9.248010 4.153739 4.862729 4.818850 4.484479 3.172929 2.639428 5.500198 5.218354 3.119926 2.552553 7.081002 6.863787 0.000000 2.421491 2.924606 3.763032 2.937773 4.320232 2.897271 5.371981 2.226314 6.765311 1.101224 7.915023 9.280691 4.177843 4.919514 4.484223 4.841920 2.679728 3.246644 5.256988 5.573295 2.543726 3.119269 6.870441 7.114557 1.817042 0.000000 9.471111 10.426804 9.601465 10.187232 4.248426 5.275032 2.807731 6.675182 2.178596 7.767959 1.109223 2.181830 11.880182 12.591704 4.782128 4.441857 5.460678 5.156365 3.132274 2.577390 7.022312 6.797565 3.093556 2.533106 7.795709 8.050268 0.000000 9.482712 10.494174 9.847118 9.941883 4.248383 5.270413 2.806168 6.675700 2.178539 7.760827 1.109279 2.181957 11.896002 12.611875 4.442482 4.785663 5.155056 5.446086 2.577191 3.127405 6.798846 7.031882 2.533800 3.093670 7.985803 7.833766 1.774873 0.000000 10.640595 11.898467 10.545335 11.206677 5.313968 6.720085 4.283443 7.841415 2.842924 9.187346 2.198155 1.106418 13.286178 14.202684 5.490002 5.202574 7.069589 6.844987 4.813043 4.471958 7.954058 7.772866 3.163988 2.616840 9.380014 9.576214 2.547530 3.108332 0.000000 11.498265 12.625934 11.613580 12.009046 6.095133 7.354018 4.779000 8.654488 3.539121 9.883083 2.204181 1.105511 14.038072 14.834766 6.260507 6.266805 7.458451 7.457576 4.935652 4.935501 8.766585 8.779780 3.817477 3.819080 10.065908 10.105342 2.530142 2.529514 1.787097 0.000000 10.650000 11.957138 10.769708 10.981682 5.312980 6.715713 4.281835 7.840904 2.841946 9.180493 2.198153 1.106429 13.299585 14.220015 5.193816 5.499654 6.834282 7.066589 4.469248 4.811691 7.755165 7.978754 2.614251 3.164434 9.538884 9.393147 3.108246 2.548432 1.785625 1.787102 0.000000 2.899953 2.129149 3.904759 2.677720 8.116319 6.836293 9.395031 5.579113 10.680877 4.343311 11.965284 13.247654 1.107149 2.194508 8.134562 8.318398 6.849882 7.074466 9.406382 9.572746 5.614659 5.871284 10.694828 10.840053 4.603373 4.204058 12.102028 11.970650 13.416947 14.146968 13.296955 0.000000 3.115522 2.129435 3.411788 3.620036 8.421630 7.167713 9.721290 5.876125 10.989521 4.686201 12.289666 13.558100 1.106485 2.192581 8.605623 8.414544 7.417415 7.201919 9.906809 9.748062 6.142153 5.863782 11.132090 10.989709 4.625817 4.922026 12.307326 12.433049 13.598898 14.467401 13.712562 1.807912 0.000000 4.962190 3.374928 5.734962 5.165794 9.990198 8.567708 11.122704 7.507890 12.521904 6.077610 13.689746 15.066988 2.166833 1.105929 10.191701 10.189124 8.539473 8.540782 11.099296 11.105588 7.782806 7.763412 12.682954 12.687582 5.931470 5.910992 13.672756 13.666679 15.243510 15.893844 15.237326 2.544025 2.527586 0.000000 4.347662 2.659695 5.480596 4.625172 8.807093 7.319598 9.810562 6.464867 11.264591 4.960310 12.339931 13.764506 2.182989 1.103136 9.038685 9.149351 7.140377 7.282511 9.674813 9.787809 6.787744 6.914401 11.445606 11.540698 4.808313 4.587041 12.319099 12.228203 14.028270 14.537202 13.947461 2.530982 3.109453 1.793311 0.000000 4.479602 2.642170 5.132576 5.216378 9.062393 7.601893 10.094048 6.698904 11.529377 5.237758 12.624648 14.034426 2.182857 1.103128 9.439270 9.212328 7.656306 7.377118 10.131047 9.929287 7.208129 6.887214 11.827776 11.654877 4.802508 5.225292 12.490324 12.649857 14.174664 14.819065 14.315691 3.110732 2.541609 1.791971 1.792337 0.000000 C10H22O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1701999999999 AuxInfo=1/0/N:12,14,11,13,9,7,5,6,8,10,3,4,2,1/E:(11,12)/CRV:11.1,12.1/rA:36SOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s8;s9;s11;s2;s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9190079 0.1244478 0.1212555 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= 8778 NPrTT= 42554 LenC2= 6967 LenP2D= 21513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.49D-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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1016.23844050042 -1016.46877448567 -0.230333985247 -1016.16939042710 0.299384058567 -1015.91917230957 0.250218117530 -1016.86606900748 -0.946896697911 -1016.74707988306 0.118989124424 -1016.90672717172 -0.159647288661 -1016.95104512621 -0.044317954493 -1016.95441436647 -0.003369240256 -1016.95494137976 -0.000527013295 -1016.95495927494 -0.000017895179 -1016.95529024643 -0.000330971485 -1016.95528153189 0.000008714535 -1016.95529049214 -0.000008960253 -1016.95529084083 -0.000000348682 -1016.95529086694 -0.000000026111 -1016.95529090761 -0.000000040673 -1016.95529090811 -0.000000000497 -1016.95529090822 -0.000000000111 -1016.95529090820 0.000000000014 -1016.95529091 20 1.012712786099e+03 -4.388678901900e+03 1.358866002560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 402653184 MDV= 230868687 LenX= 230868687 LenY= 230831382 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257705. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.99D-15 1.00D-09 XBig12= 2.26D+02 7.79D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.99D-15 1.00D-09 XBig12= 2.26D+02 3.65D+00. 108 vectors produced by pass 2 Test12= 7.99D-15 1.00D-09 XBig12= 4.88D-01 1.35D-01. 107 vectors produced by pass 3 Test12= 7.99D-15 1.00D-09 XBig12= 1.43D-04 1.93D-03. 47 vectors produced by pass 4 Test12= 7.99D-15 1.00D-09 XBig12= 4.99D-09 6.09D-06. 5 vectors produced by pass 5 Test12= 7.99D-15 1.00D-09 XBig12= 1.55D-13 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 483 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.480 -8.519 130.069 -1.580 0.876 121.283 266.866 -20.458 265.011 -9.687 2.013 278.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1365.600S Fri Jan 5 08:56:19 2018 -88.30012 -18.79758 -18.77537 -18.77491 -9.96388 -9.95349 -9.92325 -9.91240 -9.90047 -9.89822 -9.89497 -9.89151 -9.89090 -9.88167 -7.89130 -5.91107 -5.91000 -5.90806 -0.98823 -0.91237 -0.88722 -0.76174 -0.73012 -0.70421 -0.68702 -0.65798 -0.61757 -0.57772 -0.55099 -0.54866 -0.52815 -0.51590 -0.47076 -0.45890 -0.43880 -0.43078 -0.42414 -0.40762 -0.39689 -0.39155 -0.38411 -0.36686 -0.36467 -0.36107 -0.35774 -0.33601 -0.33137 -0.32971 -0.32881 -0.32216 -0.30657 -0.30377 -0.28893 -0.28607 -0.27804 -0.27520 -0.26104 -0.25446 -0.24813 -0.24798 -0.23364 -0.11376 -0.05650 -0.00816 0.02044 0.06362 0.07135 0.08082 0.08505 0.09308 0.10673 0.10838 0.10935 0.11667 0.12418 0.14115 0.14467 0.14868 0.15082 0.15600 0.16381 0.16565 0.16845 0.16917 0.17765 0.18655 0.18791 0.18954 0.19096 0.19246 0.19991 0.20525 0.21741 0.22903 0.23443 0.24169 0.25284 0.25871 0.26823 0.27322 0.27845 0.28193 0.28996 0.29304 0.29545 0.30114 0.30312 0.30584 0.33034 0.34003 0.34095 0.35669 0.36375 0.39852 0.40552 0.40623 0.41795 0.43887 0.45110 0.46739 0.48242 0.48787 0.50616 0.52327 0.53073 0.53603 0.56259 0.60908 0.62392 0.64637 0.69433 0.71664 0.72043 0.74374 0.74936 0.77263 0.80398 0.83515 0.85450 0.85905 0.88799 0.91152 0.92487 0.93175 0.95211 0.96153 0.96802 0.97277 0.99246 1.00141 1.00772 1.02063 1.04856 1.06522 1.07847 1.08175 1.09103 1.10609 1.10896 1.12040 1.12723 1.15335 1.15598 1.16080 1.17863 1.20879 1.23789 1.26608 1.29584 1.37899 1.39985 1.43521 1.51198 1.66128 5.06309 5.07409 5.18233 7.27646 22.46678 22.48196 22.52894 22.56846 22.60215 22.60967 22.63131 22.65235 22.66844 22.67901 41.40180 41.41118 41.47567 191.50251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O 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 H H H H H H 1.029833 -0.410988 -0.521540 -0.532016 -0.379599 -0.374798 -0.371887 -0.326188 -0.353553 -0.612989 -0.356076 -0.694861 -0.223949 -0.656045 0.199919 0.201599 0.203107 0.203225 0.191342 0.192061 0.230727 0.241316 0.190075 0.190578 0.289506 0.285443 0.195453 0.195157 0.210638 0.216570 0.210455 0.236422 0.221753 0.215704 0.230186 0.233419 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 S O O O C C C C C C C C C C 1.029833 -0.410988 -0.521540 -0.532016 0.021919 0.031534 0.011516 0.145854 0.027101 -0.038040 0.034534 -0.057197 0.234226 0.023264 0.00000 7.66013085e-01 1.41507557e+00 1.27718908e-01 2.12480433e+02 -8.51877277e+00 1.30068980e+02 -1.58034667e+00 8.75901289e-01 1.21282770e+02 -0.0028 -0.0027 0.0020 3.7464 8.4050 18.1138 24.2919 28.5017 41.4352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9761 28.3775 41.3193 48.3870 54.0851 64.2431 79.8577 93.2630 103.7046 127.8296 143.3967 148.0325 161.2515 196.0991 211.0742 224.2145 241.3590 250.5640 284.3417 299.9198 316.1367 363.6217 427.0584 455.3118 492.0253 564.0666 609.5267 725.2788 734.0524 756.1830 788.9221 822.6508 834.7173 844.0870 851.6212 888.1991 918.5432 953.1197 988.2718 1009.8725 1012.7362 1013.5313 1038.6602 1065.9418 1073.2050 1080.0926 1090.1406 1099.6766 1119.3202 1139.4806 1185.7662 1215.7689 1219.0887 1245.3488 1252.8211 1257.6778 1283.2959 1284.8244 1288.4669 1298.7206 1304.2536 1321.5113 1346.0399 1354.0818 1354.6351 1356.7039 1388.8227 1390.3617 1414.0997 1456.7214 1463.8021 1464.1110 1468.9326 1473.7963 1476.0173 1479.5739 1480.4116 1487.0344 1490.7190 1492.6860 2953.6421 2957.2314 2962.4771 2968.2696 2972.4823 2972.9465 2986.0616 2989.6319 2994.3427 2997.4533 3000.6106 3011.6359 3028.3361 3042.8600 3050.6164 3052.1036 3063.7865 3069.4719 3072.3129 3090.7723 3109.4398 3143.2327 3.7866 4.1162 4.3510 2.9712 1.8785 1.8538 4.2259 1.8666 2.2406 5.1025 1.8774 2.1371 4.1363 4.8163 3.4979 1.1394 1.2674 4.2677 3.6927 5.2602 4.1571 6.7245 3.4026 4.1195 4.4653 7.3868 6.0036 1.0626 1.0827 1.1068 1.1986 1.1276 3.7284 4.4057 1.4161 1.8950 1.7323 2.1554 4.8012 1.2221 3.2216 3.1842 3.4724 2.8798 2.5818 2.2372 1.3216 2.0016 2.6459 1.4276 1.7899 1.2401 1.4514 1.2518 1.1441 1.2853 1.2850 1.0299 1.1636 1.0801 1.1060 1.3355 1.4087 1.5374 1.2612 1.6309 1.2165 1.2194 1.1044 1.0406 1.0704 1.0720 1.0696 1.0739 1.0424 1.0462 1.0792 1.0904 1.0973 1.0827 1.0588 1.0589 1.0589 1.0592 1.0587 1.0365 1.0535 1.0972 1.0376 1.0595 1.0992 1.1023 1.1044 1.1047 1.1088 1.0560 1.1047 1.1007 1.0993 1.0979 1.1022 1.1103 0.0013 0.0020 0.0044 0.0041 0.0032 0.0045 0.0159 0.0096 0.0142 0.0491 0.0227 0.0276 0.0634 0.1091 0.0918 0.0337 0.0435 0.1579 0.1759 0.2788 0.2448 0.5239 0.3656 0.5032 0.6369 1.3847 1.3142 0.3293 0.3437 0.3729 0.4395 0.4496 1.5306 1.8494 0.6051 0.8808 0.8611 1.1536 2.7628 0.7343 1.9468 1.9272 2.2071 1.9279 1.7520 1.5377 0.9254 1.4261 1.9531 1.0921 1.4828 1.0800 1.2709 1.1439 1.0581 1.1978 1.2469 1.0017 1.1382 1.0733 1.1085 1.3742 1.5038 1.6609 1.3636 1.7687 1.3824 1.3889 1.3011 1.3010 1.3513 1.3539 1.3599 1.3743 1.3381 1.3493 1.3935 1.4207 1.4366 1.4213 5.4423 5.4560 5.4753 5.4986 5.5112 5.3973 5.5344 5.7782 5.4813 5.6084 5.8309 5.8905 5.9675 6.0267 6.0797 5.7958 6.1094 6.1103 6.1135 6.1797 6.2787 6.4630 0.2222 1.3361 1.6382 0.2110 0.7099 2.2827 1.4325 0.2691 0.1519 10.9030 0.0617 0.0217 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