Gaussian 09 GINC-KIMIK2066 CBGUSER 000111734 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.06766099999993 0 1 AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,3,4,5,2,1/E:(10,11)/CRV:12.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s2s11;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6221.inp" -scrdir="/scratch/" chk=000111734.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000111734 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 31 16 16 16 16 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 30.9737634 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 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 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 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 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 2 3 4 5 13 34 35 7 8 15 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 33 1.6175 1.6171 1.6171 1.5007 1.4203 0.981 0.981 1.53 1.5317 1.0971 1.097 1.5308 1.0967 1.0967 1.5317 1.0975 1.0975 1.5315 1.0967 1.0967 1.529 1.0969 1.0971 1.5239 1.0972 1.0971 1.521 1.0959 1.0961 1.0947 1.0947 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 8 8 15 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 2 2 2 11 11 29 12 12 12 31 31 32 1 1 1 1 1 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 13 34 35 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 102.8084 103.7615 115.0335 103.3016 114.9794 115.3117 118.3824 118.9326 118.9325 113.4701 109.2867 109.3803 108.7865 108.9447 106.7528 111.224 109.4506 109.5549 109.5962 109.7475 107.1786 115.8588 108.6975 108.4268 108.6162 108.5308 106.3006 111.2587 109.561 109.7193 109.5802 109.4137 107.2193 113.4656 109.095 108.6552 109.4552 109.2307 106.7159 112.215 110.0894 110.174 109.1146 109.2284 105.8104 111.3767 109.7656 109.815 109.4723 109.0618 107.255 109.9457 109.2813 109.312 109.835 109.8494 108.5931 110.2374 111.0315 110.9827 108.0664 108.0936 108.3233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 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 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 2 2 2 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 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 2 2 2 3 3 3 4 4 4 13 13 13 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 34 34 34 35 35 35 11 29 30 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 -54.2509 53.1227 -179.9936 -173.8252 78.4512 -48.0476 175.6066 -77.3895 48.8976 179.9973 59.3756 -59.344 -178.6983 -57.4521 59.7956 -57.104 64.1422 -178.6101 59.4358 -179.3179 -62.0702 179.0709 -58.3444 56.8117 57.1975 179.7822 -65.0617 -58.8209 63.7637 178.9199 178.8158 -59.8615 57.596 57.6548 178.9775 -63.565 -59.7906 61.5321 178.9896 -177.6828 60.0059 -55.9785 59.6896 -62.6217 -178.6062 -55.4788 -177.7901 66.2255 178.9275 57.1922 -59.1316 57.616 -64.1194 179.5568 -59.6741 178.5906 62.2668 176.2814 -62.3161 55.3625 -61.6072 59.7953 177.4738 54.899 176.3015 -66.02 -179.1825 -58.8954 60.4834 -56.8919 63.3952 -177.226 58.3391 178.6263 -61.995 179.809 -60.4642 60.0797 58.2358 177.9625 -61.4936 -58.832 60.8947 -178.5614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 6696 LenP2D= 21015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.32D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00275 0.00346 0.00349 0.00359 0.00370 0.00375 0.00410 0.00469 0.00524 0.01400 0.03233 0.03450 0.03457 0.03466 0.03505 0.03546 0.03586 0.03728 0.04798 0.04804 0.04809 0.04813 0.04821 0.04865 0.04892 0.05357 0.05535 0.05613 0.05742 0.08217 0.08345 0.08422 0.08435 0.08446 0.08447 0.08481 0.09504 0.11598 0.12056 0.12208 0.12263 0.12272 0.12287 0.12294 0.12301 0.12825 0.13545 0.14268 0.15239 0.16000 0.16000 0.16025 0.16057 0.17964 0.21073 0.21761 0.21876 0.21906 0.21909 0.21917 0.21920 0.21949 0.22433 0.24681 0.29265 0.29295 0.29415 0.29463 0.29501 0.29589 0.30109 0.30688 0.33783 0.33962 0.33968 0.34000 0.34006 0.34009 0.34021 0.34023 0.34045 0.34047 0.34063 0.34090 0.34110 0.34131 0.34242 0.34279 0.34282 0.34292 0.34936 0.35288 0.41228 0.47603 0.47774 0.51195 0.51224 1.35713 RFO step: Lambda=-1.44640518D-06. 1 2 3 0.00134880 0.00000229 0.00000000 0.00000457 0.00000404 0.00000404 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 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 3.20377 3.26866 3.26709 2.99208 2.83779 1.87158 1.87145 2.91991 2.92047 2.09792 2.09799 2.92054 2.09711 2.09709 2.92036 2.09798 2.09801 2.92536 2.09731 2.09715 2.92142 2.09819 2.09814 2.88485 2.09062 2.09067 2.91795 2.09614 2.09619 2.09002 2.08962 2.08929 2.09097 2.09099 1.78066 1.77626 2.03922 1.78405 2.01989 2.02413 2.10300 1.98663 1.98895 1.97694 1.90769 1.90786 1.90650 1.90658 1.85426 1.97338 1.90821 1.90827 1.90755 1.90732 1.85539 1.97720 1.90734 1.90744 1.90691 1.90695 1.85395 1.96485 1.90520 1.90534 1.91429 1.91354 1.85749 1.97822 1.90835 1.90823 1.90571 1.90551 1.85368 1.94427 1.92126 1.92067 1.90316 1.90292 1.86990 1.97130 1.90503 1.90486 1.91227 1.91241 1.85428 1.85026 1.89368 1.89185 1.95496 1.95586 1.91422 1.94726 1.93649 1.93657 1.88151 1.88148 1.87775 -0.93031 0.90914 3.13200 -2.38888 2.06094 -0.15561 2.44151 -2.00489 0.20893 3.12907 1.02637 -1.05131 3.13861 -1.01518 1.00947 -1.01448 1.11491 3.13956 1.00829 3.13768 -1.12085 3.14012 -1.01252 1.00946 1.00937 3.13991 -1.12130 -1.01203 1.11851 3.14050 3.13677 -1.01633 1.00752 1.00700 3.13709 -1.12224 -1.01674 1.11335 3.13720 -3.14140 1.01135 -1.01131 1.01100 -1.11943 3.14109 -1.01047 -3.14090 1.11963 3.13424 1.02085 -1.03625 1.00929 -1.10410 3.12199 -1.02435 -3.13774 1.08835 3.14159 -1.00987 1.00979 -1.00970 1.12203 -3.14150 1.00998 -3.14148 -1.12182 3.13382 -1.08693 1.07310 -1.02543 1.03701 -3.08614 1.01078 3.07322 -1.04993 -3.13981 -1.04146 1.04501 1.01571 3.11405 -1.08265 -1.01225 1.08609 -3.11061 0.00002 -0.00010 -0.00013 0.00023 -0.00007 -0.00003 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00006 0.00010 0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00005 0.00011 0.00004 0.00004 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00058 -0.00026 0.00049 -0.00041 -0.00010 -0.00007 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00010 0.00000 0.00002 0.00000 0.00001 0.00002 0.00003 0.00005 0.00001 0.00002 0.00002 -0.00029 0.00043 -0.00029 -0.00020 0.00045 -0.00007 0.00043 0.00053 0.00021 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00007 0.00001 0.00001 0.00002 0.00001 0.00002 0.00006 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00006 0.00020 -0.00007 -0.00007 -0.00012 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00037 -0.00056 -0.00051 -0.00205 -0.00228 -0.00234 -0.00693 -0.00718 -0.00684 0.00075 0.00079 0.00078 -0.00003 0.00000 -0.00005 -0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00005 0.00006 0.00005 0.00009 0.00004 0.00003 0.00006 0.00007 0.00006 0.00009 0.00031 0.00031 0.00027 0.00028 0.00028 0.00024 0.00032 0.00032 0.00028 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00007 0.00017 0.00022 0.00016 0.00016 0.00021 0.00015 0.00022 0.00028 0.00022 0.00027 0.00030 0.00025 0.00028 0.00031 0.00026 0.00027 0.00031 0.00025 0.00011 0.00016 -0.00010 0.00007 0.00013 -0.00014 0.00008 0.00013 -0.00013 -0.00014 -0.00013 -0.00015 -0.00016 -0.00015 -0.00017 -0.00014 -0.00012 -0.00015 0.00015 0.00005 -0.00003 -0.00027 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 0.00008 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00023 -0.00036 0.00038 0.00011 0.00027 0.00034 0.00024 0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00005 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00000 0.00004 -0.00001 0.00007 -0.00007 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00007 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0.00004 0.00002 0.00003 0.00004 0.00002 0.00004 0.00001 0.00002 -0.00007 0.00002 0.00005 0.00000 0.00002 0.00003 0.00018 0.00000 0.00002 0.00004 0.00003 0.00003 0.00002 0.00009 0.00001 0.00002 0.00002 -0.00030 0.00045 -0.00052 -0.00057 0.00082 0.00004 0.00070 0.00087 0.00045 0.00003 0.00001 -0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00005 -0.00006 0.00009 -0.00001 -0.00006 -0.00010 -0.00001 0.00003 0.00001 0.00005 0.00002 0.00010 -0.00002 0.00008 -0.00010 -0.00004 -0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00009 -0.00004 0.00000 0.00002 0.00007 0.00004 0.00004 -0.00003 -0.00004 0.00003 0.00004 -0.00004 -0.00001 -0.00005 0.00032 0.00004 -0.00007 -0.00020 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00051 -0.00044 -0.00176 -0.00199 -0.00213 -0.00490 -0.00525 -0.00461 0.00188 0.00188 0.00196 -0.00033 -0.00019 -0.00027 -0.00026 -0.00012 -0.00020 -0.00028 -0.00014 -0.00022 0.00042 0.00036 0.00040 0.00036 0.00030 0.00034 0.00039 0.00033 0.00036 0.00029 0.00022 0.00022 0.00017 0.00010 0.00010 0.00020 0.00013 0.00013 -0.00022 -0.00020 -0.00021 -0.00014 -0.00013 -0.00014 -0.00020 -0.00019 -0.00020 -0.00012 -0.00006 -0.00009 -0.00009 -0.00003 -0.00006 0.00003 0.00008 0.00006 0.00025 0.00029 0.00020 0.00025 0.00029 0.00020 0.00022 0.00026 0.00017 0.00008 0.00003 -0.00026 -0.00001 -0.00006 -0.00035 0.00010 0.00005 -0.00024 0.00005 0.00006 0.00003 0.00004 0.00005 0.00002 0.00005 0.00007 0.00004 3.20396 3.26813 3.26680 2.99230 2.83734 1.87151 1.87135 2.91991 2.92048 2.09795 2.09801 2.92057 2.09716 2.09710 2.92040 2.09799 2.09803 2.92529 2.09733 2.09720 2.92142 2.09821 2.09817 2.88503 2.09063 2.09069 2.91798 2.09617 2.09622 2.09004 2.08971 2.08931 2.09099 2.09101 1.78036 1.77671 2.03870 1.78348 2.02071 2.02417 2.10370 1.98749 1.98940 1.97698 1.90770 1.90784 1.90653 1.90653 1.85424 1.97338 1.90826 1.90821 1.90763 1.90731 1.85533 1.97710 1.90733 1.90747 1.90692 1.90700 1.85397 1.96496 1.90518 1.90542 1.91418 1.91350 1.85746 1.97823 1.90835 1.90826 1.90569 1.90549 1.85367 1.94418 1.92122 1.92067 1.90318 1.90299 1.86994 1.97133 1.90501 1.90483 1.91229 1.91245 1.85424 1.85025 1.89363 1.89217 1.95500 1.95579 1.91402 1.94728 1.93650 1.93658 1.88151 1.88148 1.87771 -0.93026 0.90862 3.13156 -2.39064 2.05895 -0.15774 2.43661 -2.01014 0.20431 3.13096 1.02824 -1.04935 3.13828 -1.01537 1.00920 -1.01474 1.11479 3.13937 1.00802 3.13755 -1.12106 3.14054 -1.01216 1.00986 1.00973 3.14021 -1.12096 -1.01164 1.11884 3.14086 3.13706 -1.01611 1.00774 1.00718 3.13719 -1.12214 -1.01654 1.11348 3.13733 3.14157 1.01115 -1.01152 1.01086 -1.11956 3.14096 -1.01067 -3.14109 1.11943 3.13412 1.02078 -1.03634 1.00920 -1.10413 3.12193 -1.02432 -3.13766 1.08840 -3.14135 -1.00958 1.00999 -1.00945 1.12232 -3.14130 1.01019 -3.14122 -1.12165 3.13390 -1.08690 1.07285 -1.02544 1.03695 -3.08649 1.01088 3.07327 -1.05018 -3.13976 -1.04140 1.04505 1.01574 3.11411 -1.08263 -1.01220 1.08616 -3.11057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000028 0.007565 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.375017e-06 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 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 2 3 4 5 13 34 35 7 8 15 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 14 27 28 29 30 31 32 33 1.6954 1.7297 1.7289 1.5833 1.5017 0.9904 0.9903 1.5452 1.5454 1.1102 1.1102 1.5455 1.1097 1.1097 1.5454 1.1102 1.1102 1.548 1.1098 1.1098 1.5459 1.1103 1.1103 1.5266 1.1063 1.1063 1.5441 1.1092 1.1093 1.106 1.1058 1.1056 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 7 7 7 8 8 15 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 2 2 2 11 11 29 12 12 12 31 31 32 1 1 1 1 1 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 13 34 35 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 102.0241 101.7725 116.8388 102.2183 115.7313 115.9739 120.4928 113.8253 113.9582 113.2705 109.3026 109.3124 109.2342 109.2389 106.2411 113.0665 109.3325 109.336 109.2944 109.2811 106.3059 113.2853 109.2828 109.288 109.2577 109.2601 106.2237 112.5778 109.16 109.1679 109.6805 109.6378 106.4263 113.3439 109.3404 109.3336 109.189 109.1778 106.208 111.3985 110.0803 110.0463 109.0429 109.0295 107.1374 112.947 109.1503 109.1407 109.5648 109.5732 106.2423 106.0122 108.4998 108.395 112.0112 112.0628 109.6768 111.57 110.9529 110.9572 107.8027 107.8008 107.5869 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 4 5 2 4 5 2 3 5 1 1 1 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 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 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 1 1 1 1 1 1 1 1 1 2 2 2 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 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 2 2 2 3 3 3 4 4 4 13 13 13 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 34 34 34 35 35 35 11 29 30 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 -53.3026 52.0896 179.4505 -136.873 118.0831 -8.9157 139.8884 -114.8717 11.9706 179.2827 58.8065 -60.2356 179.8293 -58.1656 57.8386 -58.1255 63.8796 179.8838 57.7709 179.7761 -64.2197 179.9157 -58.0132 57.8378 57.8324 179.9035 -64.2455 -57.9849 64.0861 179.9371 179.7234 -58.2313 57.7269 57.6969 179.7422 -64.2996 -58.2552 63.7901 179.7483 180.011 57.9463 -57.9436 57.926 -64.1388 179.9714 -57.8955 -179.9602 64.1499 179.5787 58.4902 -59.3726 57.8283 -63.2603 178.8769 -58.691 -179.7795 62.3577 -180.0004 -57.8613 57.8565 -57.8514 64.2878 -179.9945 57.8673 -179.9935 -64.2757 179.5546 -62.2765 61.4843 -58.7527 59.4162 -176.823 57.9136 176.0824 -60.1567 -179.898 -59.6715 59.8749 58.1957 178.4222 -62.0314 -57.9979 62.2286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.06766099999993 AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,3,4,5,2,1/E:(10,11)/CRV:12.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s2s11;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.617496 0.000000 1.617077 2.528034 0.000000 1.617116 2.544758 2.536396 0.000000 1.500743 2.631133 2.629985 2.634858 0.000000 7.670186 6.262742 7.745617 7.771673 8.892855 0.000000 6.440657 4.939091 6.669905 6.704799 7.560610 1.530042 0.000000 8.986493 7.498723 9.131148 9.156306 10.120205 1.531744 2.560091 0.000000 5.145436 3.777958 5.291995 5.314906 6.396761 2.525917 1.530815 3.908745 0.000000 10.265118 8.840035 10.310555 10.324512 11.471091 2.595964 3.953413 1.531723 5.121586 0.000000 3.936079 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0 203.06766099999993 AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,3,4,5,2,1/E:(10,11)/CRV:12.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s2s11;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.695360 0.000000 1.729701 2.662314 0.000000 1.728868 2.656925 2.691955 0.000000 1.583339 2.793755 2.806573 2.809570 0.000000 7.879389 6.350777 8.004654 7.993843 9.143752 0.000000 6.600021 4.991513 6.881972 6.881882 7.762683 1.545151 0.000000 9.175929 7.572474 9.374984 9.375050 10.338524 1.545448 2.581227 0.000000 5.305274 3.820973 5.497534 5.483547 6.610458 2.578228 1.545485 3.962245 0.000000 10.459090 8.912254 10.548926 10.540313 11.700633 2.581641 3.964202 1.545386 5.159867 0.000000 4.039773 2.418738 4.500361 4.498509 5.199167 3.957834 2.573333 5.154553 1.548033 6.502200 0.000000 11.755836 10.155275 11.907496 11.907111 12.918247 3.965668 5.164153 2.582927 6.508165 1.545947 7.737477 0.000000 2.777241 1.501692 3.139985 3.121591 4.170063 5.118178 3.923588 6.466658 2.539951 7.699812 1.526596 9.033018 0.000000 13.034124 11.477854 13.101722 13.094325 14.261702 5.157599 6.504956 3.961003 7.735817 2.575967 9.062879 1.544112 10.275753 0.000000 7.989432 6.542902 8.179624 7.862545 9.312653 1.110169 2.180373 2.179746 2.807983 2.808960 4.247400 4.252110 5.238400 5.273167 0.000000 7.985111 6.545040 7.868375 8.147396 9.316015 1.110207 2.180528 2.179837 2.805368 2.810245 4.248644 4.253109 5.234351 5.274625 1.776078 0.000000 6.741599 5.097722 7.286241 6.959646 7.787593 2.180445 1.109745 2.812443 2.180245 4.253626 2.796909 5.284702 4.215229 6.687018 2.534645 3.096067 0.000000 6.739369 5.102932 6.938480 7.283288 7.793887 2.180480 1.109730 2.809934 2.180062 4.252861 2.801114 5.282829 4.213464 6.686118 3.095965 2.537165 1.776111 0.000000 9.277731 7.647604 9.416984 9.674611 10.363322 2.180401 2.810725 1.110202 4.250719 2.180022 5.273138 2.811490 6.647383 4.250319 3.095489 2.534875 3.137859 2.582467 0.000000 9.280251 7.644442 9.677607 9.435071 10.358861 2.180481 2.809442 1.110218 4.251681 2.180064 5.270854 2.811295 6.649569 4.250204 2.535956 3.095629 2.583792 3.131669 1.775912 0.000000 5.463661 4.137353 5.299938 5.710140 6.848110 2.806534 2.178578 4.247472 1.109848 5.276510 2.187551 6.684677 2.770365 7.812585 3.134026 2.575893 3.094255 2.531262 4.438452 4.783582 0.000000 5.470637 4.135916 5.750864 5.293681 6.846047 2.802660 2.178619 4.246717 1.109763 5.273121 2.186937 6.683073 2.776523 7.809322 2.574568 3.123420 2.535009 3.094120 4.782038 4.442645 1.777618 0.000000 10.540417 9.053233 10.447339 10.658430 11.837286 2.811565 4.253871 2.181177 5.278426 1.110315 6.684737 2.179706 7.778925 2.801668 3.133127 2.583051 4.789380 4.448154 2.536374 3.096349 5.158940 5.451436 0.000000 10.542459 9.050394 10.682666 10.441299 11.833217 2.811429 4.252862 2.181071 5.279012 1.110290 6.682768 2.179542 7.780609 2.801607 2.581531 3.134989 4.445989 4.787796 3.096230 2.536380 5.458504 5.156092 1.775876 0.000000 4.251006 2.628554 4.576295 5.079800 5.232204 4.258732 2.814747 5.285960 2.190052 6.695191 1.106311 7.830520 2.157893 9.207068 4.792592 4.455178 3.131316 2.586848 5.169308 5.461271 2.547965 3.104515 6.823579 7.047183 0.000000 4.252720 2.621190 5.083866 4.596301 5.224667 4.259935 2.821171 5.291934 2.189633 6.697417 1.106333 7.835737 2.157738 9.209666 4.448198 4.794706 2.589368 3.148788 5.475411 5.173149 3.104630 2.540802 7.051123 6.818917 1.780226 0.000000 11.833283 10.209237 11.938480 12.142112 12.935957 4.251207 5.280336 2.809055 6.685451 2.178400 7.814761 1.109232 9.161045 2.182155 4.784302 4.443435 5.462567 5.163320 2.580856 3.132190 6.805465 7.033096 2.533526 3.093383 7.750153 7.958569 0.000000 11.834867 10.206508 12.144546 11.951846 12.932026 4.250914 5.279348 2.808876 6.685686 2.178293 7.812875 1.109255 9.162237 2.182281 4.442694 4.784944 5.164218 5.458302 3.132384 2.580431 7.034856 6.806644 3.093440 2.533133 7.947416 7.753559 1.774582 0.000000 3.001148 2.128914 2.709525 3.468060 4.463871 5.303893 4.267091 6.706095 2.834314 7.846483 2.195289 9.224613 1.105990 10.402129 5.493761 5.185161 4.798834 4.445974 6.821624 7.058243 2.609410 3.175751 7.768135 7.976532 2.520590 3.095721 9.306784 9.481046 0.000000 3.010362 2.127404 3.513045 2.700758 4.463380 5.299084 4.267979 6.706377 2.828630 7.842511 2.195770 9.224146 1.105780 10.398509 5.184090 5.477329 4.456890 4.798333 7.056660 6.830781 3.156190 2.609569 7.965218 7.765620 3.096352 2.525800 9.479595 9.312378 1.808190 0.000000 13.940949 12.352031 14.049370 14.046680 15.119918 6.098405 7.360802 4.781511 8.667558 3.539865 9.933378 2.204971 11.202805 1.105607 6.263328 6.265137 7.466626 7.465603 4.939974 4.939123 8.783356 8.780703 3.818903 3.817943 10.024671 10.028634 2.531533 2.530431 11.358500 11.356656 0.000000 13.138617 11.622024 13.248178 13.053166 14.406943 5.314093 6.720227 4.282395 7.853698 2.841342 9.229591 2.197853 10.374370 1.106491 5.195177 5.493241 6.844058 7.071442 4.813495 4.472289 7.975444 7.769739 3.162110 2.613647 9.500892 9.333112 3.108255 2.548780 10.539240 10.379263 1.787383 0.000000 13.138755 11.625859 13.060139 13.230464 14.411867 5.315967 6.722290 4.283539 7.855144 2.843002 9.232585 2.197917 10.374959 1.106503 5.493851 5.198590 7.074263 6.845899 4.472628 4.814389 7.774468 7.971935 2.615549 3.164724 9.336664 9.506341 2.547422 3.108367 10.383582 10.532275 1.787372 1.785649 0.000000 2.314467 3.453732 0.990397 3.368322 2.870276 8.895385 7.758868 10.240215 6.414343 11.422324 5.382650 12.763187 4.087245 13.963304 9.115978 8.721170 8.175119 7.735755 10.223105 10.560918 6.172608 6.718433 11.288670 11.595294 5.339196 5.954660 12.747396 13.019266 3.624106 4.497248 14.901399 14.143458 13.893789 0.000000 2.315219 3.464995 3.346527 0.990329 2.881372 8.899123 7.779464 10.261291 6.413195 11.429444 5.400323 12.783771 4.078975 13.972363 8.725919 9.092018 7.784539 8.196079 10.581822 10.268042 6.683307 6.174299 11.581425 11.295265 5.972708 5.386984 13.040184 12.786640 4.453462 3.619934 14.918384 13.900954 14.137730 3.823338 0.000000 2.7490512 0.1015477 0.1010517 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= 175 175 175 175 175 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 6609 LenP2D= 20714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.40D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 174 174 174 174 174 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -996.116311075850 -996.108664508457 0.007646567393 -996.523172603092 -0.414508094635 -994.435590098741 2.087582504350 -996.554751522795 -2.119161424054 -996.747205435536 -0.192453912741 -996.752053165076 -0.004847729540 -996.752712229024 -0.000659063948 -996.752718626862 -0.000006397837 -996.752943822753 -0.000225195891 -996.752943617530 0.000000205223 -996.752943989537 -0.000000372007 -996.752944014535 -0.000000024998 -996.752944031679 -0.000000017144 -996.752944031975 -0.000000000296 -996.752944031975 0.000000000000 -996.752944032 16 9.938215672031e+02 -4.363423384616e+03 1.362913710153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48711679e-01 1.78662654e+00 -1.10272816e-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 15 8 8 8 8 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 -0.004987420 -0.015167317 -0.000081699 -0.010597541 -0.029627580 0.002732425 -0.004823027 0.035708111 -0.051151589 -0.005864589 0.040574209 0.046322675 0.064310244 -0.055089074 0.003746067 -0.006557001 -0.000819418 -0.000212796 -0.002262535 0.007562943 0.000046266 0.000217544 -0.003586392 -0.000335072 0.004550667 -0.006949320 0.000312496 0.007422603 -0.001502437 0.000569484 0.006470808 -0.003077822 -0.000256058 0.002839323 0.003380000 -0.000000828 -0.037528692 0.015736727 -0.000937611 -0.005871646 -0.001900521 -0.000373594 0.000829666 0.005969002 0.005878426 0.000887107 0.005587877 -0.006363131 0.000067593 -0.005143368 0.005953645 0.000354618 -0.005420713 -0.005527217 -0.000082041 -0.006280457 -0.005931743 -0.000246377 -0.005650032 0.006466525 -0.000388022 0.005182681 -0.006155992 -0.000985860 0.005646448 0.005601481 -0.001034798 0.005482096 -0.006430946 -0.000810333 0.006221535 0.005966725 0.000332481 -0.003285536 -0.005922618 0.000085835 -0.002675505 0.006265429 0.000442425 -0.006027784 -0.005586267 0.001652697 -0.005743722 0.005681917 -0.000377013 0.005619314 -0.006999945 -0.000501943 0.006371983 0.006364586 -0.007892567 -0.001921135 0.000454401 -0.000310871 0.004973126 0.005375755 -0.001247479 0.004921784 -0.005340904 0.000916590 0.000159901 -0.005479282 0.000989553 0.000770396 0.005348992 0.064310244 0.013629858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.767189581552 -996.784982410430 -0.017792828878 -996.783081768813 0.001900641617 -996.785540982642 -0.002459213829 -996.785588991144 -0.000048008502 -996.785624143796 -0.000035152652 -996.785878486312 -0.000254342516 -996.785878388247 0.000000098065 -996.785878713184 -0.000000324937 -996.785878709534 0.000000003650 -996.785878732268 -0.000000022734 -996.785878733508 -0.000000001240 -996.785878733675 -0.000000000166 -996.785878733701 -0.000000000026 -996.785878734 14 9.924237334497e+02 -4.306838171004e+03 1.335678168799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -76.534918 -18.806326 -18.806048 -18.802213 -18.761401 -9.959294 -9.899596 -9.898423 -9.891426 -9.888330 -9.886858 -9.886183 -9.884960 -9.878337 -6.503514 -4.719906 -4.719627 -4.719523 -0.999633 -0.948593 -0.941926 -0.893900 -0.736872 -0.718513 -0.690813 -0.654253 -0.614909 -0.589535 -0.558902 -0.528408 -0.515398 -0.509408 -0.503368 -0.474346 -0.440418 -0.422261 -0.419105 -0.400547 -0.387924 -0.371256 -0.370102 -0.367973 -0.365397 -0.343652 -0.338323 -0.335738 -0.323338 -0.314478 -0.309429 -0.308006 -0.293170 -0.291688 -0.289190 -0.286475 -0.278350 -0.277551 -0.271874 -0.263966 -0.259023 -0.255770 -0.251880 -0.070338 0.005534 0.014122 0.038501 0.068138 0.070182 0.080809 0.087342 0.090448 0.099404 0.102852 0.108762 0.124967 0.134166 0.135728 0.150495 0.157209 0.157764 0.164700 0.170895 0.174999 0.178619 0.182508 0.188747 0.191962 0.195809 0.205879 0.207906 0.215407 0.232805 0.233993 0.239092 0.242463 0.256294 0.267495 0.279592 0.288424 0.292237 0.302153 0.307788 0.314505 0.318453 0.325670 0.334875 0.344132 0.366174 0.369990 0.376792 0.389157 0.405597 0.413995 0.418946 0.442199 0.447670 0.454267 0.469204 0.486986 0.498485 0.498899 0.504587 0.513742 0.534151 0.545036 0.578512 0.595477 0.611033 0.618483 0.662506 0.680819 0.724112 0.729785 0.748876 0.778042 0.786085 0.811743 0.835530 0.838813 0.863220 0.884477 0.887316 0.912357 0.940143 0.966098 0.972671 0.975123 0.980614 0.994003 1.010025 1.015636 1.038236 1.039122 1.084925 1.088894 1.115069 1.120499 1.137616 1.142102 1.166535 1.167467 1.179465 1.180327 1.201217 1.251035 1.271241 1.327513 1.355320 1.409620 1.461684 1.534282 1.567701 1.744228 4.576076 4.578306 4.698406 6.117880 22.471552 22.527634 22.568331 22.601120 22.630511 22.652802 22.668993 22.681649 22.689768 41.370536 41.416475 41.467799 41.537000 166.459701 106.133750 29.117867 29.117903 29.117370 29.118991 15.959215 15.957091 15.958282 15.958124 15.958128 15.958939 15.958178 15.958262 15.957725 15.610173 14.676333 14.679143 14.674439 2.500059 2.746551 2.709133 2.869512 1.359846 1.375385 1.436109 1.522887 1.761259 1.957733 1.541721 1.326098 1.261234 1.211588 2.002930 1.874708 0.909068 0.875353 2.322188 0.940778 1.297196 1.055847 1.145444 1.295124 2.155490 1.607782 1.101529 1.903101 1.745670 1.884017 1.204050 1.248760 1.963431 1.787718 1.333498 1.455939 1.177059 1.044693 1.014038 1.818294 2.308196 2.008531 2.282409 3.273745 2.641194 2.427554 2.063786 1.957233 1.906029 1.019520 1.483713 1.064891 1.156584 1.549469 1.173011 1.105209 1.219558 1.228435 1.072428 1.292938 1.033319 1.175027 1.397128 1.259020 0.925524 1.196418 1.182593 1.088816 1.100783 1.373169 1.309839 1.297658 1.336709 1.618848 1.371674 1.667748 1.455881 1.546114 1.257663 1.080133 1.514510 1.078611 1.041961 1.454462 1.739652 1.377012 1.761068 1.849582 1.488464 1.687947 1.658445 2.436763 2.400508 1.875990 2.468445 1.759574 2.573179 2.492271 2.476311 2.442823 2.384761 1.439834 2.512317 2.509396 2.377130 1.170169 2.205522 2.273444 2.541703 2.336947 2.518645 2.101402 2.723937 2.210413 2.590437 2.723351 2.592573 2.812996 3.069742 3.051091 2.988625 2.811155 2.830178 3.065631 3.107290 3.025923 3.111966 2.375070 3.082999 2.884128 3.061207 3.075477 2.736427 2.706834 2.574781 2.598553 2.615324 2.737653 2.535283 2.620016 2.558631 2.562134 2.588444 2.587148 2.612365 2.745349 3.044090 2.920266 4.541183 3.486189 4.029328 3.178178 4.539902 5.234884 11.461065 11.464211 11.513163 25.391513 57.413647 57.412924 57.413102 57.408908 57.400632 57.387909 57.377764 57.375921 57.371418 105.858595 105.852923 105.850029 105.844826 431.319126 9.924237334497D+02 PT3031.800S Wed Aug 9 11:42:30 2017 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 P O O O O 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 1.406662 -0.502162 -0.693921 -0.691834 -0.593023 -0.394050 -0.388650 -0.380794 -0.390994 -0.361470 -0.397063 -0.367466 -0.280397 -0.701036 0.196383 0.198767 0.203016 0.205532 0.194966 0.191543 0.200430 0.200671 0.194305 0.188333 0.218718 0.219058 0.201852 0.199933 0.232855 0.231923 0.217933 0.211913 0.211982 0.407644 0.408439 0.00000 -9.95929 -9.89960 -9.89842 -9.89143 -9.88833 -9.88686 -9.88618 -9.88496 -9.87834 -6.50351 -4.71991 -4.71963 -4.71952 -0.99963 -0.94859 -0.94193 -0.89390 -0.73687 -0.71851 -0.69081 -0.65425 -0.61491 -0.58954 -0.55890 -0.52841 -0.51540 -0.50941 -0.50337 -0.47435 -0.44042 -0.42226 -0.41910 -0.40055 -0.38792 -0.37126 -0.37010 -0.36797 -0.36540 -0.34365 -0.33832 -0.33574 -0.32334 -0.31448 -0.30943 -0.30801 -0.29317 -0.29169 -0.28919 -0.28648 -0.27835 -0.27755 -0.27187 -0.26397 -0.25902 -0.25577 -0.25188 -0.07034 0.00553 0.01412 0.03850 0.06814 0.07018 0.08081 0.08734 0.09045 0.09940 0.10285 0.10876 0.12497 0.13417 0.13573 0.15050 0.15721 0.15776 0.16470 0.17090 0.17500 0.17862 0.18251 0.18875 0.19196 0.19581 0.20588 0.20791 0.21541 0.23280 0.23399 0.23909 0.24246 0.25629 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0.91665 0.04789 0.14148 0.19833 1.17447 0.81410 0.74882 0.63835 0.73946 0.84028 0.98295 0.02306 0.10610 0.20186 1.17426 0.81436 0.72497 0.68422 0.88405 0.89873 0.91585 0.16897 0.19772 0.23281 0.51368 0.29362 0.51367 0.29371 0.51361 0.28914 0.51362 0.28915 0.51360 0.29574 0.51358 0.29576 0.51339 0.29136 0.51342 0.29092 0.51353 0.29853 0.51354 0.29852 0.51162 0.27005 0.51150 0.26979 0.51417 0.29057 0.51416 0.29061 0.51325 0.25201 0.51326 0.25145 0.51138 0.27293 0.51095 0.27937 0.51095 0.27937 0.46733 0.13259 0.46727 0.13223 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 P O O O O 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 1.388979 -0.522773 -0.677053 -0.678245 -0.607268 -0.379513 -0.378409 -0.372717 -0.381382 -0.352825 -0.377738 -0.356746 -0.269466 -0.695950 0.192704 0.192618 0.197250 0.197230 0.190667 0.190653 0.195250 0.195654 0.187944 0.187943 0.218332 0.218710 0.195259 0.195236 0.234735 0.235286 0.215691 0.209677 0.209687 0.400081 0.400498 0.00000 -5.13087240e-01 9.38630483e-01 -6.56570422e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3041 2.3858 -0.1669 2.7241 -97.3279 -102.0888 -88.4332 17.1178 -1.1412 0.8508 -1.3779 -6.1388 7.5167 17.1178 -1.1412 0.8508 -8.2857 -13.4171 0.2199 -43.5629 109.0833 -6.8239 24.6236 0.0371 1.6998 4.8369 -12690.9712 -401.2690 -261.8589 836.0540 -28.5175 -43.6365 3.8879 9.7107 2.1544 -2360.4537 -1871.0585 -103.9047 31.1914 14.2961 15.3092 0 -996.7858787 5.584E-9 4.712E-5 -1.0244552,-4.5640561,5.5885112,12.7266539,-0.8484351,0.6325586 C01[X(C9H21O4P1)] -0.5130872 0.9386305 -0.065657 @ -0.000074018 0.000265730 -0.000020010 -0.000069435 0.000096955 -0.000009527 0.000097876 0.000043933 0.000144739 -0.000027188 -0.000167084 -0.000033514 0.000155798 -0.000162452 -0.000008981 0.000001960 -0.000007499 -0.000005605 0.000001774 0.000021828 -0.000004312 0.000000261 -0.000017596 -0.000008969 -0.000000546 -0.000025560 -0.000002833 0.000005374 -0.000002246 -0.000002502 -0.000018616 -0.000027172 -0.000003051 -0.000001521 0.000017177 -0.000007698 0.000043772 -0.000037051 0.000013869 -0.000000559 -0.000011208 -0.000000345 0.000000562 0.000004265 0.000016653 -0.000002692 0.000010971 0.000000078 -0.000001024 -0.000020522 -0.000000080 -0.000003597 -0.000003036 -0.000009927 0.000002286 -0.000000094 -0.000011470 0.000000942 -0.000011594 0.000001963 0.000005427 0.000007484 0.000000860 0.000010660 0.000008504 0.000017662 -0.000002099 0.000011187 0.000001271 -0.000003020 0.000000460 0.000016120 -0.000007790 0.000009522 -0.000014827 -0.000002408 -0.000010142 0.000004072 0.000005410 -0.000005978 -0.000010223 0.000004336 -0.000015670 0.000001781 0.000020182 0.000001720 -0.000005250 -0.000008585 0.000022739 0.000013668 -0.000008451 -0.000003269 -0.000001104 -0.000002087 0.000001677 0.000012257 -0.000002407 0.000011879 0.000000759 -0.000087313 -0.000055808 -0.000045104 -0.000033261 0.000047950 -0.000040419 203.06766099999993 AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,3,4,5,2,1/E:(10,11)/CRV:12.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s2s11;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000111734 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H21O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.06766099999993 0 1 AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,3,4,5,2,1/E:(10,11)/CRV:12.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s2s11;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7152.inp" -scrdir="/scratch/" chk=000111734-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 000111734 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 31 16 16 16 16 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 30.9737634 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 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 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 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| 0.000266 0.000047 0.047312 0.009969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.9503670366 190 432 190 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.06766099999993 AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,3,4,5,2,1/E:(10,11)/CRV:12.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s2s11;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.695360 0.000000 1.729701 2.662314 0.000000 1.728868 2.656925 2.691955 0.000000 1.583340 2.793755 2.806573 2.809571 0.000000 7.879389 6.350776 8.004654 7.993843 9.143753 0.000000 6.600022 4.991513 6.881973 6.881882 7.762684 1.545151 0.000000 9.175930 7.572474 9.374984 9.375050 10.338525 1.545448 2.581227 0.000000 5.305274 3.820972 5.497534 5.483546 6.610458 2.578229 1.545486 3.962246 0.000000 10.459090 8.912254 10.548927 10.540313 11.700633 2.581641 3.964202 1.545386 5.159868 0.000000 4.039774 2.418738 4.500362 4.498509 5.199167 3.957834 2.573333 5.154553 1.548033 6.502200 0.000000 11.755836 10.155274 11.907495 11.907111 12.918247 3.965667 5.164152 2.582926 6.508165 1.545946 7.737476 0.000000 2.777241 1.501692 3.139985 3.121591 4.170064 5.118177 3.923588 6.466658 2.539951 7.699812 1.526596 9.033017 0.000000 13.034123 11.477853 13.101722 13.094324 14.261702 5.157599 6.504955 3.961002 7.735817 2.575966 9.062878 1.544112 10.275752 0.000000 7.989432 6.542901 8.179624 7.862545 9.312654 1.110169 2.180373 2.179747 2.807984 2.808960 4.247400 4.252109 5.238400 5.273167 0.000000 7.985111 6.545039 7.868376 8.147395 9.316016 1.110207 2.180528 2.179837 2.805368 2.810245 4.248644 4.253109 5.234351 5.274624 1.776078 0.000000 6.741599 5.097722 7.286241 6.959646 7.787594 2.180445 1.109745 2.812443 2.180245 4.253626 2.796909 5.284701 4.215229 6.687018 2.534645 3.096067 0.000000 6.739370 5.102932 6.938480 7.283288 7.793888 2.180480 1.109730 2.809934 2.180063 4.252861 2.801114 5.282828 4.213464 6.686117 3.095965 2.537165 1.776111 0.000000 9.277731 7.647604 9.416985 9.674611 10.363322 2.180401 2.810725 1.110202 4.250720 2.180022 5.273138 2.811490 6.647383 4.250318 3.095489 2.534875 3.137858 2.582467 0.000000 9.280251 7.644442 9.677608 9.435070 10.358861 2.180481 2.809442 1.110218 4.251681 2.180065 5.270853 2.811295 6.649569 4.250204 2.535956 3.095629 2.583792 3.131669 1.775911 0.000000 5.463661 4.137353 5.299938 5.710139 6.848110 2.806534 2.178578 4.247473 1.109848 5.276510 2.187551 6.684677 2.770365 7.812585 3.134026 2.575893 3.094255 2.531262 4.438452 4.783582 0.000000 5.470638 4.135917 5.750865 5.293681 6.846048 2.802660 2.178619 4.246717 1.109764 5.273121 2.186937 6.683073 2.776523 7.809321 2.574568 3.123420 2.535009 3.094120 4.782038 4.442644 1.777618 0.000000 10.540417 9.053233 10.447339 10.658429 11.837286 2.811565 4.253871 2.181177 5.278427 1.110315 6.684737 2.179706 7.778925 2.801668 3.133126 2.583051 4.789380 4.448153 2.536374 3.096349 5.158940 5.451435 0.000000 10.542458 9.050394 10.682666 10.441298 11.833217 2.811429 4.252861 2.181071 5.279012 1.110290 6.682767 2.179542 7.780609 2.801606 2.581531 3.134989 4.445989 4.787796 3.096230 2.536380 5.458504 5.156091 1.775876 0.000000 4.251007 2.628554 4.576296 5.079800 5.232205 4.258732 2.814747 5.285960 2.190052 6.695191 1.106311 7.830519 2.157893 9.207067 4.792592 4.455178 3.131315 2.586847 5.169308 5.461270 2.547965 3.104515 6.823578 7.047182 0.000000 4.252720 2.621190 5.083866 4.596300 5.224668 4.259935 2.821172 5.291934 2.189633 6.697417 1.106332 7.835737 2.157737 9.209666 4.448198 4.794706 2.589368 3.148788 5.475411 5.173148 3.104629 2.540802 7.051123 6.818917 1.780226 0.000000 11.833283 10.209237 11.938480 12.142111 12.935958 4.251207 5.280336 2.809054 6.685452 2.178399 7.814760 1.109233 9.161044 2.182155 4.784301 4.443435 5.462567 5.163320 2.580855 3.132191 6.805465 7.033096 2.533526 3.093383 7.750153 7.958569 0.000000 11.834867 10.206508 12.144546 11.951845 12.932026 4.250913 5.279347 2.808875 6.685686 2.178292 7.812874 1.109256 9.162237 2.182282 4.442693 4.784943 5.164218 5.458301 3.132383 2.580431 7.034856 6.806643 3.093441 2.533132 7.947415 7.753559 1.774583 0.000000 3.001148 2.128913 2.709525 3.468060 4.463871 5.303893 4.267091 6.706095 2.834314 7.846483 2.195289 9.224612 1.105990 10.402129 5.493761 5.185161 4.798834 4.445974 6.821624 7.058243 2.609410 3.175751 7.768134 7.976532 2.520590 3.095721 9.306784 9.481046 0.000000 3.010361 2.127404 3.513045 2.700757 4.463380 5.299085 4.267980 6.706378 2.828630 7.842512 2.195771 9.224146 1.105781 10.398509 5.184090 5.477329 4.456890 4.798334 7.056661 6.830781 3.156190 2.609570 7.965218 7.765620 3.096353 2.525800 9.479595 9.312378 1.808191 0.000000 13.940949 12.352030 14.049370 14.046679 15.119919 6.098405 7.360802 4.781511 8.667559 3.539865 9.933378 2.204971 11.202805 1.105607 6.263327 6.265137 7.466626 7.465603 4.939974 4.939123 8.783356 8.780702 3.818903 3.817943 10.024671 10.028634 2.531533 2.530431 11.358500 11.356657 0.000000 13.138616 11.622023 13.248178 13.053165 14.406943 5.314093 6.720226 4.282395 7.853698 2.841342 9.229591 2.197853 10.374369 1.106492 5.195176 5.493241 6.844058 7.071441 4.813494 4.472289 7.975444 7.769738 3.162110 2.613647 9.500891 9.333111 3.108255 2.548780 10.539239 10.379263 1.787384 0.000000 13.138755 11.625860 13.060139 13.230464 14.411868 5.315967 6.722290 4.283539 7.855145 2.843002 9.232585 2.197917 10.374959 1.106503 5.493851 5.198591 7.074263 6.845899 4.472628 4.814390 7.774468 7.971935 2.615549 3.164725 9.336664 9.506341 2.547423 3.108368 10.383583 10.532276 1.787372 1.785650 0.000000 2.314467 3.453732 0.990397 3.368323 2.870276 8.895385 7.758868 10.240216 6.414343 11.422324 5.382650 12.763187 4.087245 13.963303 9.115978 8.721170 8.175119 7.735754 10.223105 10.560917 6.172607 6.718433 11.288669 11.595294 5.339196 5.954660 12.747396 13.019265 3.624106 4.497248 14.901398 14.143457 13.893789 0.000000 2.315219 3.464995 3.346527 0.990329 2.881373 8.899123 7.779465 10.261292 6.413194 11.429445 5.400323 12.783771 4.078976 13.972363 8.725920 9.092018 7.784540 8.196079 10.581822 10.268041 6.683307 6.174299 11.581425 11.295265 5.972708 5.386984 13.040184 12.786640 4.453462 3.619934 14.918383 13.900953 14.137730 3.823338 0.000000 C9H21O4P 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 0 203.06766099999993 AuxInfo=1/0/N:14,12,10,8,6,7,9,11,13,3,4,5,2,1/E:(10,11)/CRV:12.1,14.4/rA:35P4OOOO1CCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s2s11;s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7490511 0.1015477 0.1010517 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41397 LenC2= 6609 LenP2D= 20714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.40D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 174 174 174 174 174 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -996.157020813885 -996.039249660030 0.117771153855 -996.408812030503 -0.369562370473 -994.807407481132 1.601404549371 -996.691729534321 -1.884322053189 -996.782028964711 -0.090299430389 -996.783992711230 -0.001963746520 -996.785467569828 -0.001474858598 -996.785585103984 -0.000117534155 -996.785588276417 -0.000003172433 -996.785882419279 -0.000294142863 -996.785882132180 0.000000287099 -996.785882560024 -0.000000427844 -996.785882611423 -0.000000051399 -996.785882620894 -0.000000009471 -996.785882621288 -0.000000000394 -996.785882621311 -0.000000000023 -996.785882621317 -0.000000000006 -996.785882621 18 9.924237272658e+02 -4.306838117053e+03 1.335678140129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123740. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.87D-15 1.00D-09 XBig12= 1.54D+02 3.92D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.87D-15 1.00D-09 XBig12= 4.64D+01 2.34D+00. 105 vectors produced by pass 2 Test12= 7.87D-15 1.00D-09 XBig12= 1.10D-01 6.24D-02. 104 vectors produced by pass 3 Test12= 7.87D-15 1.00D-09 XBig12= 5.47D-05 1.27D-03. 47 vectors produced by pass 4 Test12= 7.87D-15 1.00D-09 XBig12= 6.45D-09 7.35D-06. 7 vectors produced by pass 5 Test12= 7.87D-15 1.00D-09 XBig12= 3.05D-13 1.28D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.00D-09 XBig12= 1.14D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.520 4.895 114.774 -0.132 0.086 111.678 234.491 19.446 209.942 -0.703 -0.573 195.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1313.400S Wed Aug 9 11:48:08 2017 -76.53492 -18.80632 -18.80605 -18.80221 -18.76140 -9.95929 -9.89960 -9.89842 -9.89143 -9.88833 -9.88686 -9.88618 -9.88496 -9.87834 -6.50351 -4.71991 -4.71963 -4.71952 -0.99963 -0.94859 -0.94193 -0.89390 -0.73687 -0.71851 -0.69081 -0.65425 -0.61491 -0.58953 -0.55890 -0.52841 -0.51540 -0.50941 -0.50337 -0.47435 -0.44042 -0.42226 -0.41910 -0.40055 -0.38792 -0.37126 -0.37010 -0.36797 -0.36540 -0.34365 -0.33832 -0.33574 -0.32334 -0.31448 -0.30943 -0.30801 -0.29317 -0.29169 -0.28919 -0.28647 -0.27835 -0.27755 -0.27187 -0.26397 -0.25902 -0.25577 -0.25188 -0.07034 0.00553 0.01412 0.03850 0.06814 0.07018 0.08081 0.08734 0.09045 0.09940 0.10285 0.10876 0.12497 0.13417 0.13573 0.15050 0.15721 0.15776 0.16470 0.17089 0.17500 0.17862 0.18251 0.18875 0.19196 0.19581 0.20588 0.20791 0.21541 0.23281 0.23399 0.23909 0.24246 0.25629 0.26750 0.27959 0.28843 0.29224 0.30215 0.30779 0.31450 0.31845 0.32567 0.33488 0.34413 0.36617 0.36999 0.37679 0.38916 0.40560 0.41399 0.41895 0.44220 0.44767 0.45427 0.46921 0.48699 0.49848 0.49890 0.50459 0.51374 0.53415 0.54503 0.57851 0.59548 0.61104 0.61848 0.66251 0.68082 0.72411 0.72979 0.74888 0.77805 0.78608 0.81174 0.83553 0.83881 0.86322 0.88448 0.88732 0.91236 0.94014 0.96610 0.97267 0.97512 0.98061 0.99400 1.01003 1.01564 1.03824 1.03912 1.08492 1.08889 1.11507 1.12050 1.13762 1.14210 1.16653 1.16747 1.17946 1.18033 1.20122 1.25103 1.27124 1.32751 1.35532 1.40962 1.46169 1.53428 1.56770 1.74423 4.57607 4.57830 4.69841 6.11788 22.47155 22.52763 22.56833 22.60112 22.63051 22.65280 22.66899 22.68165 22.68977 41.37054 41.41648 41.46780 41.53700 166.45970 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 P O O O O 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 1.388993 -0.522781 -0.677062 -0.678250 -0.607263 -0.379516 -0.378413 -0.372722 -0.381389 -0.352825 -0.377748 -0.356758 -0.269447 -0.695945 0.192705 0.192621 0.197253 0.197231 0.190668 0.190657 0.195254 0.195656 0.187946 0.187944 0.218335 0.218713 0.195261 0.195239 0.234729 0.235282 0.215691 0.209677 0.209687 0.400081 0.400497 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 P O O O O C C C C C C C C C 1.388993 -0.522781 -0.276981 -0.277753 -0.607263 0.005810 0.016071 0.008603 0.009521 0.023065 0.059300 0.033742 0.200564 -0.060891 0.00000 -5.04271812e-01 -9.44224861e-01 5.28266647e-02 1.88519683e+02 4.89527404e+00 1.14773763e+02 -1.31627001e-01 8.60275592e-02 1.11677654e+02 -198.4263 -3.2062 -0.0004 0.0007 0.0009 7.2285 15.4758 22.4074 30.7535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -198.4262 22.2677 30.7510 44.7575 50.1115 76.6756 79.9525 82.4700 110.8560 126.6030 127.5136 147.5486 153.3922 158.0818 175.2419 225.6186 238.6142 272.5318 278.5918 312.9702 342.9785 354.8277 385.2944 415.1274 476.2075 480.7671 632.8155 720.0144 723.9125 729.1328 745.7646 746.4429 778.0843 825.7153 887.3873 889.8085 927.9547 959.2423 988.9739 989.1498 992.5312 1008.7862 1019.8151 1037.6783 1063.0353 1075.8347 1080.6226 1088.3129 1102.2568 1124.2307 1145.6287 1185.8459 1215.8780 1216.5823 1251.1969 1254.8246 1276.0894 1283.9720 1286.9351 1289.8374 1298.5448 1300.3171 1322.6223 1346.7684 1355.5753 1357.6728 1371.4280 1389.1958 1462.7168 1463.1699 1467.1035 1469.1053 1473.5917 1476.4660 1478.9954 1484.2709 1489.0987 1491.8327 2952.1775 2952.8124 2956.9479 2959.7139 2966.8963 2970.5057 2972.4610 2986.1420 2993.1050 2995.7103 3001.8775 3003.2582 3014.8909 3029.7912 3041.9347 3053.6796 3069.0510 3071.3347 3082.5718 3605.0733 3609.0051 1.2856 4.8594 4.6801 4.6588 1.9150 1.7191 4.9690 3.2144 1.6856 2.7016 4.0664 1.8419 3.5483 2.1437 2.9150 1.1348 2.6254 2.7630 4.2373 3.1049 3.7206 9.3995 5.1961 4.1504 3.3293 3.1710 11.9793 7.5792 1.0684 1.0799 9.4575 1.1009 1.1330 1.1838 1.9084 1.2098 9.2738 1.1849 1.2512 4.2561 1.5861 4.1591 1.0990 3.4209 2.9415 2.6124 2.1417 2.5275 3.4840 2.9881 1.3575 1.7477 1.3109 1.4015 1.3052 1.2898 1.1318 1.0863 1.0802 1.2999 1.0903 1.1203 1.3527 1.4530 1.6660 1.6082 1.3914 1.2172 1.0716 1.0722 1.0675 1.0780 1.0801 1.0424 1.0824 1.0873 1.0917 1.0972 1.0587 1.0588 1.0589 1.0592 1.0590 1.0584 1.0367 1.0966 1.0984 1.0582 1.1010 1.0566 1.1035 1.1046 1.1045 1.1052 1.1007 1.0993 1.1091 1.0662 1.0667 0.0298 0.0014 0.0026 0.0055 0.0028 0.0060 0.0187 0.0129 0.0122 0.0255 0.0390 0.0236 0.0492 0.0316 0.0527 0.0340 0.0881 0.1209 0.1938 0.1792 0.2579 0.6973 0.4545 0.4214 0.4448 0.4318 2.8264 2.3150 0.3299 0.3383 3.0991 0.3614 0.4041 0.4756 0.8854 0.5643 4.7050 0.6424 0.7210 2.4535 0.9206 2.4937 0.6734 2.1703 1.9585 1.7815 1.4735 1.7638 2.4940 2.2252 1.0497 1.4480 1.1419 1.2222 1.2039 1.1966 1.0859 1.0552 1.0540 1.2742 1.0832 1.1161 1.3942 1.5527 1.8037 1.7465 1.5418 1.3840 1.3509 1.3524 1.3538 1.3708 1.3819 1.3388 1.3950 1.4113 1.4263 1.4387 5.4362 5.4392 5.4549 5.4667 5.4922 5.5028 5.3970 5.7611 5.7978 5.5952 5.8454 5.6152 5.9096 5.9742 6.0219 6.0721 6.1084 6.1094 6.2092 8.1640 8.1859 61.4312 0.0141 0.2988 1.5328 0.0069 2.6828 1.0324 1.8905 1.8468 5.7602 30.1262 0.3948 39.7518 0.9078 63.5972 0.0007 24.6319 93.3632 36.6882 5.8639 0.7372 29.8177 19.6467 3.2928 1.2109 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