Gaussian 09 GINC-KIMIK2068 CBGUSER 000288534 EM64L-G09RevD.01 14-Apr-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 250.14279999999985 0 1 AuxInfo=1/0/N:19,7,8,10,11,17,13,18,9,14,16,12,15,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:32OOOO1O1NCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s9;s9;s2s12;s3s4s12;s2s5s13;s14;s3s17;s18;s7;s7;s8;s8;s10;s10;s11;s11;s13;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13749.inp" -scrdir="/scratch/" chk=000288534.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 000288534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 17 17 18 19 19 19 10 11 14 16 15 18 15 16 7 8 9 10 20 21 11 22 23 12 13 24 25 26 27 14 15 16 28 17 18 29 19 30 31 32 1.4405 1.4415 1.3221 1.5121 1.4764 1.3489 1.1991 1.1935 1.4909 1.4928 1.3975 1.5396 1.1167 1.1099 1.536 1.1113 1.1177 1.4547 1.39 1.1041 1.1061 1.1054 1.104 1.4156 1.4324 1.4075 1.0912 1.4264 1.3651 1.0906 1.4792 1.1033 1.103 1.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 15 7 7 8 6 6 6 10 10 20 6 6 6 11 11 22 6 6 12 1 1 1 7 7 24 1 1 1 8 8 26 9 9 14 9 9 16 2 2 12 3 3 4 2 2 5 14 14 18 3 3 17 18 18 18 30 30 31 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 16 18 8 9 9 10 20 21 20 21 21 11 22 23 22 23 23 12 13 13 7 24 25 24 25 25 8 26 27 26 27 27 14 15 15 16 28 28 12 17 17 4 12 12 5 13 13 18 29 29 17 19 19 30 31 32 31 32 32 112.8257 121.2958 122.676 110.9622 121.4251 119.883 110.7819 107.3166 112.1141 110.8244 109.5416 106.1538 111.6245 110.9406 106.3757 111.4886 109.7863 106.356 120.8437 120.6657 118.3297 111.2265 109.0697 102.1486 112.1536 111.7864 109.9907 109.7961 102.3275 109.2437 112.3666 112.5761 110.0198 117.8413 123.5846 118.3126 124.761 121.3797 113.8315 123.2272 114.8959 121.872 108.526 116.1714 135.3006 108.6717 113.9911 137.3059 119.2216 118.3665 122.407 121.2094 111.605 127.183 111.5582 111.6554 112.0003 107.0496 107.0562 107.2304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 16 16 14 14 18 18 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 13 13 6 6 12 12 9 9 15 15 9 9 14 14 9 9 28 28 2 2 12 12 14 14 29 29 3 3 3 17 17 17 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 10 10 10 11 11 11 14 14 16 16 15 15 18 18 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 7 24 25 8 26 27 12 17 5 13 4 12 17 19 10 20 21 10 20 21 11 22 23 11 22 23 12 13 12 13 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 14 15 14 15 16 28 16 28 2 17 2 17 3 4 3 4 2 5 2 5 18 29 18 29 3 19 3 19 30 31 32 30 31 32 58.1321 -66.0825 177.5313 -58.2207 -177.7348 65.6849 3.3954 -175.8164 174.7308 -6.9465 -176.6915 3.7421 0.8293 -179.7209 52.4958 -68.61 175.2058 -96.7459 142.1483 25.9641 -53.8336 -178.8365 65.904 95.9463 -29.0566 -144.3161 -50.2568 134.4307 163.1653 -12.1473 -54.326 68.1246 -167.8026 64.6838 -172.8655 -48.7928 -178.5175 -56.0668 68.0059 55.7165 168.8878 -66.2223 -179.5861 -66.4148 58.4751 -61.9886 51.1827 176.0726 177.8228 -8.1596 -6.7575 167.26 178.3713 -3.6705 2.9431 -179.0986 3.627 -177.2149 -170.7131 8.4451 177.9554 -1.46 -8.0534 172.5311 3.6643 -178.6794 -174.4302 3.2262 175.3622 -3.8585 -3.8614 176.9179 -0.892 179.75 178.2958 -1.0622 -119.2617 120.9985 0.7229 60.1477 -59.5921 -179.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8838 LenP2D= 29144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.82D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00595 0.00710 0.01053 0.01292 0.01344 0.01587 0.01769 0.01802 0.01827 0.01977 0.02000 0.02053 0.02164 0.02220 0.02362 0.03161 0.03594 0.04070 0.04653 0.04784 0.05086 0.05289 0.05506 0.05795 0.06198 0.06392 0.07448 0.07485 0.08886 0.08925 0.09059 0.09564 0.10659 0.11532 0.11659 0.13239 0.15128 0.15986 0.16000 0.16032 0.16084 0.16482 0.16614 0.19504 0.21675 0.23384 0.23640 0.23740 0.24199 0.24730 0.24884 0.25087 0.25543 0.25966 0.27472 0.28726 0.29673 0.31415 0.31862 0.31908 0.32272 0.32559 0.32840 0.32961 0.33024 0.33083 0.33146 0.33245 0.33320 0.33356 0.33408 0.34737 0.34762 0.35321 0.35853 0.37027 0.38328 0.38847 0.39123 0.41249 0.43328 0.45568 0.49121 0.50605 0.53829 0.54287 0.79527 0.99642 1.06783 RFO step: Lambda=-7.56841784D-07. 1 2 3 0.00124599 0.00000122 0.00000000 0.00000109 0.00000075 0.00000075 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 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 2.78072 2.78297 2.58580 2.86479 2.80566 2.61470 2.35304 2.34797 2.80673 2.80095 2.61987 2.92570 2.08637 2.07729 2.91514 2.08147 2.09320 2.78664 2.66326 2.10188 2.08351 2.08262 2.10017 2.68153 2.75771 2.69942 2.06229 2.70737 2.60369 2.06102 2.84169 2.08767 2.08690 2.08020 1.92246 2.11170 2.14642 1.94662 2.16455 2.13205 1.90555 1.90825 1.93309 1.93388 1.90187 1.88129 1.94257 1.92814 1.86536 1.95386 1.88820 1.88204 2.11728 2.10457 2.06098 1.95887 1.91450 1.83949 1.91672 1.92249 1.91011 1.91282 1.84322 1.92041 1.94135 1.93277 1.91131 2.06099 2.14843 2.05978 2.17971 2.10871 1.98987 2.14649 1.99722 2.13925 1.99561 2.01321 2.27434 2.00271 1.99128 2.28713 2.08404 2.07930 2.11980 2.09963 1.97494 2.20837 1.93393 1.93689 1.91923 1.87741 1.89502 1.90020 1.02477 -1.11098 3.11752 -1.01477 -3.10752 1.11451 0.10099 -3.01818 3.05808 -0.14476 -2.97681 0.15870 -0.01423 3.10498 0.95031 -1.16800 3.04459 -1.89584 2.26905 0.19844 -0.98789 3.11336 1.07032 1.86462 -0.31731 -2.36034 -0.72629 2.44446 2.74096 -0.37148 -0.97804 1.15645 -3.02178 1.12463 -3.02407 -0.91911 -3.09143 -0.95695 1.14801 1.00614 3.03780 -1.11572 -3.10957 -1.07792 1.05175 -1.03823 0.99343 3.12309 3.02015 -0.30411 -0.14990 2.80903 -3.06768 -0.03880 0.10215 3.13103 0.05041 -3.11541 -2.91794 0.19942 3.08342 -0.06544 -0.24071 2.89361 0.04114 3.10896 -2.99451 0.07331 3.06911 -0.06289 -0.05017 3.10102 -0.04531 3.12190 3.08646 -0.02952 -2.06572 2.13288 0.02940 1.05182 -1.03277 -3.13625 -0.00004 -0.00004 -0.00001 0.00002 -0.00008 0.00009 0.00014 0.00006 0.00000 0.00002 0.00005 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 -0.00009 0.00000 0.00009 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00007 0.00005 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00005 -0.00003 0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00008 0.00007 0.00009 -0.00007 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00005 -0.00002 -0.00004 0.00009 -0.00010 0.00007 -0.00012 -0.00007 0.00011 -0.00007 0.00011 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00012 0.00011 0.00017 -0.00010 0.00013 -0.00008 -0.00006 -0.00001 -0.00005 -0.00007 0.00001 -0.00004 0.00000 0.00001 0.00012 0.00007 -0.00008 0.00008 0.00010 -0.00002 -0.00004 0.00001 -0.00008 0.00004 -0.00003 -0.00007 -0.00003 -0.00005 0.00000 0.00000 -0.00007 0.00001 0.00002 0.00003 0.00004 0.00001 0.00004 0.00003 0.00024 -0.00004 -0.00009 -0.00003 -0.00017 0.00015 0.00017 -0.00002 0.00010 0.00000 -0.00008 0.00029 -0.00018 -0.00017 0.00015 -0.00004 -0.00015 -0.00014 0.00011 -0.00017 0.00015 -0.00003 0.00008 -0.00003 -0.00005 0.00000 0.00020 -0.00019 0.00008 -0.00002 -0.00006 0.00004 0.00014 0.00004 -0.00017 0.00002 -0.00012 0.00008 0.00000 0.00000 -0.00002 0.00014 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00004 0.00004 -0.00003 -0.00007 0.00021 0.00004 -0.00001 0.00018 -0.00002 -0.00008 -0.00022 0.00073 -0.00170 0.00066 0.00205 -0.00054 0.00013 0.00004 0.00027 0.00016 0.00031 -0.00053 -0.00065 -0.00049 0.00007 -0.00039 -0.00014 0.00091 0.00045 0.00070 0.00070 0.00192 -0.00020 0.00101 -0.00038 -0.00023 -0.00006 -0.00038 -0.00023 -0.00006 -0.00021 -0.00006 0.00011 -0.00035 -0.00030 -0.00020 -0.00005 -0.00001 0.00010 -0.00020 -0.00015 -0.00005 0.00070 0.00047 -0.00049 -0.00071 -0.00012 0.00010 0.00105 0.00126 0.00013 -0.00090 0.00035 -0.00068 0.00102 -0.00207 0.00079 -0.00230 -0.00110 0.00175 -0.00131 0.00154 -0.00069 -0.00041 0.00025 0.00053 0.00004 0.00014 -0.00025 -0.00015 -0.00071 -0.00077 -0.00070 -0.00080 -0.00086 -0.00079 -0.00036 -0.00028 -0.00048 0.00005 -0.00051 0.00019 0.00007 -0.00003 -0.00007 0.00017 0.00011 0.00011 0.00000 0.00002 -0.00024 -0.00011 0.00010 -0.00019 -0.00018 0.00006 0.00006 0.00000 0.00016 0.00001 0.00016 0.00020 0.00003 0.00012 -0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00017 0.00011 0.00001 -0.00049 0.00017 0.00009 0.00014 0.00017 -0.00013 -0.00029 0.00002 -0.00018 -0.00004 0.00006 -0.00044 0.00039 0.00026 -0.00049 0.00018 0.00034 0.00028 -0.00011 0.00030 -0.00023 -0.00008 -0.00014 0.00021 0.00008 -0.00002 -0.00030 0.00022 -0.00019 0.00001 -0.00010 0.00007 -0.00028 0.00003 0.00025 -0.00001 0.00015 -0.00012 0.00002 0.00012 -0.00014 -0.00006 0.00006 0.00007 0.00006 -0.00013 0.00007 -0.00005 0.00001 0.00005 -0.00003 0.00008 -0.00005 -0.00010 -0.00003 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0.00016 0.00003 -0.00025 0.00013 0.00000 0.00011 0.00000 0.00002 -0.00013 0.00000 -0.00008 -0.00003 -0.00002 -0.00015 0.00021 0.00008 -0.00034 0.00015 0.00020 0.00014 0.00000 0.00013 -0.00008 -0.00011 -0.00007 0.00019 0.00003 -0.00003 -0.00010 0.00002 -0.00011 -0.00001 -0.00016 0.00011 -0.00014 0.00007 0.00008 0.00001 0.00003 -0.00004 0.00001 0.00012 -0.00016 0.00007 0.00005 0.00010 0.00004 -0.00011 0.00007 -0.00003 -0.00003 0.00006 0.00001 0.00006 0.00000 -0.00006 -0.00006 0.00005 -0.00033 -0.00032 -0.00031 0.00022 0.00022 0.00035 -0.00059 -0.00049 -0.00159 0.00178 0.00221 -0.00183 0.00062 0.00066 -0.00006 -0.00015 -0.00021 0.00022 0.00013 0.00007 0.00003 0.00030 0.00023 -0.00032 -0.00005 -0.00012 -0.00054 -0.00080 -0.00021 -0.00046 0.00019 0.00023 0.00002 0.00034 0.00038 0.00017 0.00027 0.00031 0.00010 -0.00012 -0.00003 -0.00022 -0.00033 -0.00024 -0.00044 -0.00018 -0.00009 -0.00029 0.00108 0.00074 0.00133 0.00099 0.00021 0.00035 -0.00003 0.00011 -0.00102 -0.00113 -0.00066 -0.00078 0.00218 -0.00265 0.00182 -0.00301 -0.00147 0.00260 -0.00160 0.00246 -0.00061 -0.00021 -0.00051 -0.00011 0.00058 0.00054 0.00018 0.00013 0.00184 0.00186 0.00176 0.00188 0.00191 0.00180 2.78047 2.78280 2.58549 2.86474 2.80528 2.61481 2.35305 2.34793 2.80661 2.80105 2.61998 2.92577 2.08638 2.07732 2.91502 2.08144 2.09323 2.78653 2.66318 2.10193 2.08353 2.08262 2.10024 2.68158 2.75784 2.69955 2.06229 2.70744 2.60365 2.06103 2.84163 2.08769 2.08689 2.08020 1.92254 2.11188 2.14658 1.94665 2.16430 2.13218 1.90556 1.90836 1.93309 1.93390 1.90175 1.88129 1.94249 1.92811 1.86534 1.95371 1.88841 1.88212 2.11695 2.10471 2.06118 1.95901 1.91450 1.83962 1.91664 1.92237 1.91004 1.91301 1.84325 1.92038 1.94125 1.93280 1.91120 2.06098 2.14827 2.05989 2.17957 2.10878 1.98994 2.14650 1.99725 2.13921 1.99562 2.01333 2.27418 2.00278 1.99133 2.28723 2.08408 2.07920 2.11986 2.09960 1.97491 2.20843 1.93394 1.93696 1.91923 1.87735 1.89496 1.90025 1.02444 -1.11130 3.11721 -1.01455 -3.10730 1.11486 0.10040 -3.01866 3.05649 -0.14298 -2.97459 0.15687 -0.01361 3.10564 0.95025 -1.16815 3.04437 -1.89561 2.26918 0.19851 -0.98787 3.11366 1.07055 1.86430 -0.31736 -2.36047 -0.72683 2.44367 2.74075 -0.37194 -0.97784 1.15668 -3.02176 1.12497 -3.02369 -0.91894 -3.09116 -0.95664 1.14811 1.00602 3.03777 -1.11595 -3.10991 -1.07816 1.05131 -1.03841 0.99334 3.12280 3.02123 -0.30337 -0.14857 2.81002 -3.06747 -0.03845 0.10212 3.13114 0.04939 -3.11655 -2.91861 0.19865 3.08560 -0.06809 -0.23890 2.89060 0.03967 3.11155 -2.99611 0.07577 3.06849 -0.06310 -0.05068 3.10091 -0.04472 3.12244 3.08663 -0.02939 -2.06388 2.13475 0.03116 1.05370 -1.03086 -3.13444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000035 0.005795 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.752432e-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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 17 17 18 19 19 19 10 11 14 16 15 18 15 16 7 8 9 10 20 21 11 22 23 12 13 24 25 26 27 14 15 16 28 17 18 29 19 30 31 32 1.4715 1.4727 1.3683 1.516 1.4847 1.3836 1.2452 1.2425 1.4853 1.4822 1.3864 1.5482 1.1041 1.0993 1.5426 1.1015 1.1077 1.4746 1.4093 1.1123 1.1025 1.1021 1.1114 1.419 1.4593 1.4285 1.0913 1.4327 1.3778 1.0906 1.5038 1.1047 1.1043 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 14 15 7 7 8 6 6 6 10 10 20 6 6 6 11 11 22 6 6 12 1 1 1 7 7 24 1 1 1 8 8 26 9 9 14 9 9 16 2 2 12 3 3 4 2 2 5 14 14 18 3 3 17 18 18 18 30 30 31 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 16 18 8 9 9 10 20 21 20 21 21 11 22 23 22 23 23 12 13 13 7 24 25 24 25 25 8 26 27 26 27 27 14 15 15 16 28 28 12 17 17 4 12 12 5 13 13 18 29 29 17 19 19 30 31 32 31 32 32 110.1488 120.9914 122.9808 111.5328 124.0196 122.1573 109.1802 109.3344 110.758 110.8033 108.9692 107.7899 111.3008 110.4745 106.877 111.9479 108.1856 107.8329 121.3115 120.5828 118.0854 112.2349 109.6928 105.3953 109.8202 110.1503 109.4411 109.5966 105.6087 110.0313 111.2311 110.7397 109.51 118.0861 123.0959 118.0169 124.8882 120.8202 114.0109 122.9846 114.4323 122.57 114.3399 115.3487 130.3103 114.7466 114.0921 131.0431 119.4069 119.1354 121.4553 120.3001 113.1557 126.5301 110.8061 110.9758 109.964 107.5677 108.5768 108.8733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 11 11 10 10 10 16 16 14 14 18 18 15 15 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 13 13 6 6 12 12 9 9 15 15 9 9 14 14 9 9 28 28 2 2 12 12 14 14 29 29 3 3 3 17 17 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 10 10 10 11 11 11 14 14 16 16 15 15 18 18 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 7 24 25 8 26 27 12 17 5 13 4 12 17 19 10 20 21 10 20 21 11 22 23 11 22 23 12 13 12 13 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 14 15 14 15 16 28 16 28 2 17 2 17 3 4 3 4 2 5 2 5 18 29 18 29 3 19 3 19 30 31 32 30 31 58.7149 -63.6546 178.6207 -58.142 -178.0477 63.8568 5.7863 -172.9289 175.2151 -8.2942 -170.5586 9.0929 -0.8153 177.902 54.4486 -66.9212 174.4421 -108.6235 130.0067 11.37 -56.6021 178.3823 61.325 106.8351 -18.1805 -135.2378 -41.6133 140.0575 157.0452 -21.284 -56.0373 66.2599 -173.1351 64.4366 -173.2662 -52.6612 -177.1261 -54.8289 65.7761 57.6478 174.0532 -63.9261 -178.1655 -61.7601 60.2606 -59.4861 56.9192 178.9399 173.0417 -17.424 -8.5886 160.9456 -175.765 -2.2233 5.853 179.3947 2.888 -178.5 -167.1859 11.426 176.667 -3.7494 -13.7919 165.7916 2.357 178.1301 -171.5729 4.2002 175.8468 -3.6032 -2.8744 177.6756 -2.5959 178.8718 176.841 -1.6913 -118.3568 122.205 1.6844 60.2649 -59.1732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 250.14279999999985 AuxInfo=1/0/N:19,7,8,10,11,17,13,18,9,14,16,12,15,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:32OOOO1O1NCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s9;s9;s2s12;s3s4s12;s2s5s13;s14;s3s17;s18;s7;s7;s8;s8;s10;s10;s11;s11;s13;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.508144 0.000000 6.830937 4.076081 0.000000 5.215005 4.796820 2.177772 0.000000 6.625415 2.206016 6.150295 6.414840 0.000000 2.876096 4.223609 4.432458 2.983527 4.839023 0.000000 2.459972 5.150726 4.453745 2.776068 6.027552 1.490929 0.000000 2.436554 5.143034 5.882042 4.330264 5.154232 1.492810 2.458420 0.000000 3.949407 2.826201 3.843955 3.111473 3.643658 1.397504 2.519638 2.502065 0.000000 1.440522 5.844706 5.701146 4.237468 6.396651 2.494428 1.539609 2.860647 3.398120 0.000000 1.441501 5.828162 6.847080 5.365032 5.590808 2.505515 2.889720 1.535957 3.384694 2.400856 0.000000 5.070745 2.408902 2.469216 2.435500 4.050248 2.480680 3.110792 3.829506 1.454707 4.202103 4.743153 0.000000 4.435529 2.449187 4.901350 4.462945 2.423821 2.422117 3.673434 2.864045 1.390011 4.182460 3.505807 2.442830 0.000000 6.218847 1.322056 2.762015 3.617750 3.429268 3.745696 4.447125 4.949382 2.458374 5.359961 5.766356 1.415607 2.779428 0.000000 5.455752 3.676285 1.476382 1.199147 5.457437 2.968467 3.103119 4.413390 2.544274 4.438648 5.414386 1.432420 3.770690 2.445244 0.000000 5.754195 1.512141 5.100997 5.236269 1.193481 3.741887 4.904126 4.260602 2.478768 5.402311 4.830675 2.886196 1.407536 2.472110 4.304040 0.000000 7.417041 2.317381 2.364629 4.020677 4.513071 4.960575 5.439929 6.263348 3.787719 6.410839 7.098798 2.484160 4.204235 1.426422 2.854405 3.743243 0.000000 7.641336 3.567199 1.348922 3.441705 5.760757 5.199776 5.406674 6.616048 4.293424 6.518686 7.523430 2.841495 5.051381 2.408205 2.479858 4.873486 1.365115 0.000000 8.980513 4.863561 2.340292 4.500148 7.055331 6.610602 6.684548 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85941 0.94636 0.88125 1.11601 1.21086 1.10759 0.33655 0.35987 0.26987 1.13239 0.85919 0.95783 0.89298 1.17812 1.07962 1.17748 0.35884 0.19614 0.40450 1.13242 0.85917 0.96072 0.88412 1.03298 1.20023 1.19686 0.17380 0.36788 0.43308 1.13242 0.85919 0.97251 0.84414 1.23024 1.12942 1.05966 0.33909 0.24138 0.36387 1.13244 0.85919 0.97641 0.83153 1.25719 1.08580 1.07184 0.38991 0.19930 0.35232 1.15921 0.83101 0.81566 0.77390 0.95816 1.06892 1.03024 0.10620 0.21206 0.22396 1.17432 0.81414 0.73509 0.63798 0.93377 0.87565 0.82525 0.14838 0.12541 0.10448 1.17431 0.81419 0.73297 0.64800 0.81406 0.94190 0.88333 0.09260 0.21381 0.12755 1.17442 0.81389 0.77086 0.29420 0.86622 0.91024 0.78879 -0.13913 -0.11026 0.14740 1.17438 0.81413 0.74619 0.60102 0.79735 0.94050 0.86492 0.09064 0.17824 0.11580 1.17437 0.81419 0.74752 0.58838 0.94084 0.85280 0.81160 0.17665 0.11916 0.08629 1.17408 0.81393 0.73352 0.45309 0.90025 0.88437 0.91113 -0.07486 0.00088 0.28337 1.17411 0.81413 0.73244 0.53666 0.91631 0.89427 0.90053 0.19194 0.05725 0.28143 1.17442 0.81375 0.78231 0.30358 0.96582 0.81671 0.76823 -0.07326 0.00392 0.13749 1.17449 0.81372 0.79332 0.24018 0.77161 0.94040 0.78943 0.10221 0.12949 0.15711 1.17457 0.81373 0.80285 0.21186 0.81462 0.88713 0.78386 0.17486 0.08006 0.15147 1.17418 0.81411 0.73783 0.53760 0.91060 0.92624 0.85655 0.15539 0.09257 0.24376 1.17448 0.81392 0.78561 0.28833 0.84746 0.90222 0.77181 -0.09942 -0.00233 0.15960 1.17413 0.81432 0.72429 0.72575 0.89108 0.94003 0.93006 0.15922 0.22822 0.20534 0.50663 0.24632 0.50700 0.25129 0.50887 0.25591 0.50645 0.23848 0.51593 0.28698 0.51266 0.25529 0.51316 0.25783 0.51650 0.27201 0.51080 0.24332 0.50649 0.21452 0.50446 0.24553 0.50479 0.24712 0.50242 0.23311 0.6534 1.7148 1.5126 2.3781 -93.1253 -136.1095 -106.6513 9.1572 10.3854 -2.6266 18.8368 -24.1475 5.3107 9.1572 10.3854 -2.6266 140.1393 23.9746 44.7604 -23.4563 4.6216 1.7020 -6.5116 4.9739 44.7460 -8.1160 -4261.6607 -2167.8654 -551.3740 56.3368 117.4887 -76.0520 -362.1356 -108.8647 -263.7533 -983.2525 -774.9946 -415.1247 -55.1998 -12.4947 -37.1229 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 0 250.14279999999985 AuxInfo=1/0/N:19,7,8,10,11,17,13,18,9,14,16,12,15,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:32OOOO1O1NCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s9;s9;s2s12;s3s4s12;s2s5s13;s14;s3s17;s18;s7;s7;s8;s8;s10;s10;s11;s11;s13;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723575 0.000000 6.925792 4.140326 0.000000 5.212382 4.851957 2.297531 0.000000 6.835083 2.327862 6.303564 6.474276 0.000000 2.900329 4.246074 4.471036 2.963679 4.857157 0.000000 2.507273 5.185619 4.455446 2.789600 6.088044 1.485256 0.000000 2.464221 5.210317 5.869658 4.174232 5.216634 1.482197 2.453346 0.000000 4.086433 2.862967 3.879030 3.084157 3.699353 1.386376 2.536156 2.511245 0.000000 1.471493 5.995438 5.793351 4.310360 6.546092 2.472633 1.548216 2.852332 3.493175 0.000000 1.472682 6.012068 6.926414 5.310474 5.752855 2.497556 2.912853 1.542624 3.485876 2.413918 0.000000 5.202599 2.449511 2.487789 2.455837 4.158762 2.494284 3.112237 3.837485 1.474626 4.301432 4.848408 0.000000 4.649019 2.471170 4.946358 4.434907 2.432107 2.428265 3.726727 2.928294 1.409339 4.331436 3.683686 2.473374 0.000000 6.390019 1.368344 2.780422 3.656522 3.577492 3.756567 4.450616 4.981422 2.481611 5.481796 5.912609 1.419006 2.812416 0.000000 5.561330 3.739007 1.484690 1.245176 5.581061 3.014327 3.132452 4.391789 2.579580 4.554427 5.490551 1.459317 3.811606 2.467510 0.000000 5.996506 1.515980 5.155373 5.243068 1.242490 3.765896 4.960389 4.350606 2.515902 5.569504 5.040485 2.926200 1.428469 2.511334 4.356275 0.000000 7.592875 2.355132 2.395098 4.111990 4.674106 4.987673 5.453691 6.295197 3.822447 6.547191 7.248809 2.500994 4.241828 1.432678 2.887581 3.777656 0.000000 7.794686 3.623821 1.383640 3.577791 5.931369 5.251483 5.429857 6.644600 4.345452 6.649723 7.657282 2.873723 5.107354 2.426810 2.520969 4.927299 1.377814 0.000000 9.156702 4.928657 2.410830 4.692933 7.242417 6.695071 6.739308 8.100667 5.843313 7.945891 9.108971 4.369431 6.597662 3.859044 3.827578 6.322560 2.574146 1.503756 0.000000 2.818334 5.995408 4.698811 2.653386 6.938154 2.123853 1.104058 2.755953 3.292885 2.197746 3.363115 3.749819 4.527537 5.156593 3.406582 5.795590 6.061455 5.849847 7.073667 0.000000 3.439111 4.880004 3.665565 2.406852 6.149326 2.138144 1.099255 3.410217 2.661993 2.170660 3.886392 2.717445 3.952563 3.969153 2.548967 4.968832 4.771089 4.622044 5.854076 1.780142 0.000000 3.434503 4.950112 6.188049 4.686559 4.611813 2.133605 3.412403 1.101468 2.632298 3.871044 2.205239 4.005272 2.582175 4.945860 4.749643 3.899005 6.310001 6.816727 8.296218 3.739833 4.251761 0.000000 2.687895 6.040409 6.107269 4.121898 6.185935 2.092160 2.672889 1.107674 3.275336 3.207284 2.161760 4.399482 3.886283 5.654739 4.631992 5.286938 6.873405 7.043994 8.438924 2.506340 3.695610 1.785341 0.000000 2.122614 5.534369 5.865121 4.764859 6.002362 2.775788 2.191322 3.284004 3.412524 1.112269 2.694888 4.206154 4.030455 5.175575 4.722930 5.108773 6.253738 6.519062 7.824906 3.110589 2.476499 4.131183 3.923285 0.000000 2.059689 6.884729 6.184553 4.698150 7.583476 3.429202 2.188296 3.829062 4.453310 1.102548 3.337575 5.061274 5.385881 6.253976 5.076749 6.584269 7.182124 7.121292 8.301762 2.494745 2.547918 4.891225 3.977825 1.808063 0.000000 2.063189 6.906564 7.919336 6.195353 6.393117 3.454759 3.889948 2.196715 4.439291 3.338632 1.102073 5.838598 4.487358 6.886397 6.459063 5.810668 8.246620 8.671128 10.129901 4.149677 4.915936 2.577669 2.492969 3.681541 4.112767 0.000000 2.127241 5.555057 7.025962 5.718086 5.092465 2.801652 3.336397 2.197507 3.407382 2.701514 1.111361 4.785453 3.298375 5.647858 5.663444 4.505529 7.012097 7.580775 9.045547 4.050934 4.114423 2.565739 3.095446 2.503883 3.684949 1.807702 0.000000 4.309708 3.441708 5.957937 5.183461 2.689985 2.686406 4.011518 2.620173 2.180187 4.325595 3.112318 3.478408 1.091315 3.900662 4.730281 2.121360 5.329120 6.187858 7.682043 4.778454 4.471255 2.089154 3.653135 4.034864 5.424752 3.746924 2.634351 0.000000 8.484516 2.547509 3.392411 5.198623 4.714689 5.915137 6.450080 7.162939 4.663603 7.457586 8.066412 3.471862 4.828137 2.182566 3.976469 4.060276 1.090644 2.157824 2.855784 7.109750 5.775444 7.084626 7.807333 7.063018 8.114960 9.049308 7.727341 5.882356 0.000000 9.922348 5.172053 3.144482 5.338452 7.404255 7.313200 7.520386 8.651743 6.375942 8.785910 9.753297 4.927810 6.999500 4.259561 4.476554 6.586001 2.921708 2.159153 1.104749 7.828988 6.712389 8.727636 8.981036 8.673524 9.212529 10.738236 9.687623 8.086885 2.942828 0.000000 9.538234 5.191303 3.170025 5.444560 7.491548 7.224325 7.193919 8.664465 6.334310 8.255765 9.541055 4.891822 7.015663 4.248183 4.516829 6.641761 2.917728 2.160972 1.104341 7.631763 6.236864 8.892082 9.088203 8.013016 8.567997 10.597051 9.378410 8.092876 2.949533 1.782280 0.000000 9.242847 5.760730 2.435535 4.527239 8.070622 6.896960 6.762040 8.305008 6.234914 8.010177 9.329090 4.780421 7.159919 4.565375 3.917554 7.067948 3.446124 2.145551 1.100796 6.947433 5.856068 8.599297 8.516658 8.012491 8.248920 10.339069 9.377444 8.220525 3.897445 1.790827 1.793820 0.000000 0.5631047 0.2747840 0.1982136 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= 209 210 210 210 210 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9870 NPrTT= 51159 LenC2= 8796 LenP2D= 28942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.10D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -932.500710080258 -932.560709154984 -0.059999074726 -932.617964070071 -0.057254915087 -932.240431990800 0.377532079271 -932.842883090390 -0.602451099589 -932.855420250385 -0.012537159995 -932.860385257529 -0.004965007145 -932.861356645451 -0.000971387921 -932.861420212139 -0.000063566688 -932.861439416380 -0.000019204241 -932.861441117066 -0.000001700686 -932.861274124372 0.000166992693 -932.861274112862 0.000000011511 -932.861274448424 -0.000000335563 -932.861274604355 -0.000000155930 -932.861274636285 -0.000000031930 -932.861274638016 -0.000000001731 -932.861274638135 -0.000000000119 -932.861274638086 0.000000000049 -932.861274638 19 9.296363460868e+02 -5.110165414073e+03 1.782891462691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57070836e-01 6.74661061e-01 5.95088653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019411357 0.005699713 0.003299099 0.003091312 -0.012178613 0.000571599 -0.000032879 0.000976043 0.000875864 -0.057593795 0.055628895 -0.014905715 -0.009077991 -0.078519246 -0.026953739 -0.001556130 -0.010252303 0.004956035 0.005187008 0.014944382 0.001696891 0.003019290 0.004066731 -0.011594025 -0.008160443 0.013877781 -0.002049259 -0.002199961 0.007116104 0.004211620 -0.009070188 -0.001072629 -0.005820587 -0.001792935 -0.004672438 0.002903462 -0.014023358 -0.010423275 -0.007531553 0.008265597 0.025483428 0.008866156 0.039057427 -0.027502738 0.009132747 0.012477091 0.048011670 0.016948622 0.003453268 -0.010980249 -0.001495811 0.011458416 0.000314950 0.004075788 0.019501102 0.007052427 0.006153663 0.000778334 -0.006189743 0.004315208 -0.006296674 -0.003634982 -0.005205226 0.000420372 0.003988591 0.004616174 0.000765596 -0.005091888 0.005215042 0.006030110 -0.002444900 0.002975381 0.008450288 0.000592576 0.001660307 0.004761731 -0.004485938 -0.004923366 0.003375389 -0.004999766 -0.001760839 0.000302968 0.000424029 0.001309224 0.000779131 0.001227684 -0.000052827 0.000978318 -0.001643335 -0.000829361 0.000586563 -0.002009099 0.000802328 -0.003523602 -0.003303863 -0.001462901 0.078519246 0.015391711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.882724118360 -932.882750819580 -0.000026701220 -932.882749979152 0.000000840428 -932.882751201541 -0.000001222390 -932.882751233225 -0.000000031684 -932.882751261240 -0.000000028015 -932.882751262971 -0.000000001731 -932.882751263039 -0.000000000069 -932.882751263061 -0.000000000022 -932.882751263042 0.000000000019 -932.882751263 10 9.286518016623e+02 -5.071686151253e+03 1.764260854323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85934 0.95120 0.90065 1.10210 1.20274 1.09468 0.34215 0.36989 0.27896 1.13244 0.85919 0.95746 0.90590 1.17545 1.05451 1.17783 0.36699 0.20996 0.41309 1.13244 0.85921 0.95861 0.89364 1.01736 1.20069 1.19281 0.18700 0.37753 0.43196 1.13252 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7.81502973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0586 2.2376 1.9864 3.1738 -92.1829 -138.7001 -107.0832 10.6056 10.6477 -2.5613 20.4725 -26.0447 5.5722 10.6056 10.6477 -2.5613 158.0610 36.9514 48.8847 -21.9691 2.7422 2.6129 -8.2587 7.4693 51.9368 -7.6967 -4398.7047 -2273.8012 -560.7978 101.0477 141.1183 -58.6462 -374.9866 -101.9030 -271.8556 -1020.4550 -791.4362 -434.4710 -55.8232 -8.1879 -34.6782 0 -932.8827513 5.602E-9 8.333E-5 15.2207763,-19.3635798,4.1428035,7.8849705,7.9162818,-1.904271 C01 [X(C13H13N1O5)] 0.4164954 0.8803223 0.781503 @ 0.000047217 -0.000012879 -0.000025250 0.000064638 0.000028644 -0.000077167 -0.000106360 0.000033572 -0.000141964 -0.000052408 0.000097675 -0.000179609 0.000064248 -0.000005178 -0.000186425 -0.000000227 0.000009571 -0.000022395 0.000067222 0.000020561 -0.000030550 0.000008106 0.000068474 -0.000042281 0.000087917 -0.000028656 -0.000014485 -0.000046873 -0.000017405 -0.000019853 0.000026015 0.000029885 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AuxInfo=1/0/N:19,7,8,10,11,17,13,18,9,14,16,12,15,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:32OOOO1O1NCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s9;s9;s2s12;s3s4s12;s2s5s13;s14;s3s17;s18;s7;s7;s8;s8;s10;s10;s11;s11;s13;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000288534 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:19,7,8,10,11,17,13,18,9,14,16,12,15,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:32OOOO1O1NCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s9;s9;s2s12;s3s4s12;s2s5s13;s14;s3s17;s18;s7;s7;s8;s8;s10;s10;s11;s11;s13;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31994.inp" -scrdir="/scratch/" chk=000288534-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000483 0.000101 0.082327 0.021385 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.604621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.8907134907 216 508 216 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:19,7,8,10,11,17,13,18,9,14,16,12,15,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:32OOOO1O1NCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s9;s9;s2s12;s3s4s12;s2s5s13;s14;s3s17;s18;s7;s7;s8;s8;s10;s10;s11;s11;s13;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.723576 0.000000 6.925792 4.140325 0.000000 5.212383 4.851957 2.297530 0.000000 6.835084 2.327862 6.303563 6.474277 0.000000 2.900329 4.246074 4.471035 2.963679 4.857158 0.000000 2.507273 5.185620 4.455446 2.789600 6.088044 1.485256 0.000000 2.464222 5.210318 5.869657 4.174232 5.216634 1.482198 2.453346 0.000000 4.086434 2.862968 3.879030 3.084157 3.699354 1.386375 2.536156 2.511244 0.000000 1.471493 5.995438 5.793350 4.310360 6.546092 2.472632 1.548216 2.852332 3.493174 0.000000 1.472683 6.012068 6.926414 5.310475 5.752855 2.497557 2.912853 1.542624 3.485876 2.413918 0.000000 5.202599 2.449512 2.487788 2.455837 4.158763 2.494284 3.112236 3.837485 1.474626 4.301431 4.848409 0.000000 4.649020 2.471170 4.946357 4.434908 2.432107 2.428265 3.726727 2.928294 1.409338 4.331435 3.683686 2.473374 0.000000 6.390020 1.368345 2.780422 3.656522 3.577492 3.756567 4.450616 4.981422 2.481611 5.481796 5.912609 1.419006 2.812416 0.000000 5.561330 3.739007 1.484690 1.245176 5.581061 3.014327 3.132452 4.391789 2.579581 4.554427 5.490551 1.459316 3.811606 2.467509 0.000000 5.996507 1.515980 5.155372 5.243069 1.242490 3.765896 4.960389 4.350606 2.515902 5.569504 5.040486 2.926200 1.428469 2.511334 4.356274 0.000000 7.592875 2.355131 2.395098 4.111990 4.674106 4.987672 5.453691 6.295197 3.822448 6.547191 7.248809 2.500994 4.241827 1.432678 2.887581 3.777655 0.000000 7.794686 3.623821 1.383640 3.577791 5.931369 5.251483 5.429858 6.644600 4.345453 6.649723 7.657282 2.873723 5.107354 2.426810 2.520969 4.927299 1.377815 0.000000 9.156702 4.928657 2.410831 4.692933 7.242417 6.695071 6.739309 8.100668 5.843314 7.945891 9.108971 4.369431 6.597662 3.859044 3.827578 6.322560 2.574146 1.503756 0.000000 2.818334 5.995409 4.698811 2.653386 6.938155 2.123853 1.104058 2.755954 3.292886 2.197746 3.363116 3.749819 4.527538 5.156593 3.406582 5.795591 6.061455 5.849847 7.073668 0.000000 3.439111 4.880005 3.665565 2.406851 6.149326 2.138144 1.099255 3.410217 2.661993 2.170660 3.886392 2.717445 3.952563 3.969153 2.548966 4.968833 4.771090 4.622044 5.854077 1.780142 0.000000 3.434504 4.950112 6.188048 4.686559 4.611813 2.133605 3.412403 1.101468 2.632298 3.871044 2.205239 4.005272 2.582175 4.945860 4.749643 3.899005 6.310000 6.816727 8.296218 3.739834 4.251761 0.000000 2.687896 6.040409 6.107268 4.121899 6.185936 2.092160 2.672889 1.107674 3.275336 3.207283 2.161760 4.399482 3.886283 5.654739 4.631991 5.286938 6.873405 7.043994 8.438924 2.506339 3.695609 1.785342 0.000000 2.122614 5.534369 5.865121 4.764859 6.002362 2.775787 2.191322 3.284005 3.412524 1.112269 2.694888 4.206154 4.030455 5.175575 4.722929 5.108774 6.253738 6.519062 7.824906 3.110589 2.476499 4.131183 3.923285 0.000000 2.059688 6.884729 6.184552 4.698150 7.583476 3.429201 2.188296 3.829062 4.453309 1.102548 3.337575 5.061273 5.385881 6.253975 5.076748 6.584269 7.182123 7.121291 8.301762 2.494745 2.547917 4.891225 3.977825 1.808062 0.000000 2.063190 6.906565 7.919335 6.195354 6.393118 3.454760 3.889949 2.196715 4.439291 3.338632 1.102073 5.838598 4.487359 6.886397 6.459063 5.810668 8.246621 8.671128 10.129901 4.149678 4.915937 2.577669 2.492969 3.681542 4.112767 0.000000 2.127241 5.555057 7.025961 5.718086 5.092466 2.801652 3.336396 2.197507 3.407381 2.701514 1.111361 4.785453 3.298375 5.647858 5.663444 4.505530 7.012096 7.580775 9.045547 4.050934 4.114423 2.565739 3.095446 2.503883 3.684949 1.807702 0.000000 4.309709 3.441709 5.957937 5.183462 2.689986 2.686407 4.011518 2.620173 2.180187 4.325595 3.112318 3.478409 1.091316 3.900663 4.730282 2.121360 5.329120 6.187859 7.682044 4.778455 4.471256 2.089153 3.653135 4.034864 5.424751 3.746925 2.634351 0.000000 8.484516 2.547509 3.392411 5.198623 4.714688 5.915137 6.450080 7.162939 4.663604 7.457586 8.066412 3.471862 4.828137 2.182566 3.976470 4.060275 1.090644 2.157824 2.855785 7.109750 5.775444 7.084626 7.807333 7.063017 8.114959 9.049308 7.727341 5.882356 0.000000 9.922348 5.172053 3.144482 5.338451 7.404254 7.313200 7.520386 8.651743 6.375942 8.785909 9.753297 4.927809 6.999500 4.259561 4.476554 6.586001 2.921708 2.159153 1.104748 7.828988 6.712389 8.727636 8.981035 8.673523 9.212528 10.738236 9.687623 8.086886 2.942829 0.000000 9.538234 5.191303 3.170026 5.444560 7.491548 7.224325 7.193920 8.664465 6.334311 8.255765 9.541056 4.891822 7.015663 4.248183 4.516829 6.641761 2.917729 2.160971 1.104340 7.631763 6.236864 8.892082 9.088203 8.013015 8.567996 10.597052 9.378410 8.092877 2.949533 1.782279 0.000000 9.242847 5.760730 2.435536 4.527239 8.070622 6.896960 6.762040 8.305008 6.234914 8.010176 9.329090 4.780421 7.159919 4.565374 3.917554 7.067948 3.446125 2.145551 1.100796 6.947434 5.856068 8.599297 8.516658 8.012490 8.248920 10.339069 9.377444 8.220526 3.897445 1.790827 1.793819 0.000000 C13H13NO5 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 0 250.14279999999985 AuxInfo=1/0/N:19,7,8,10,11,17,13,18,9,14,16,12,15,6,5,4,1,3,2/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:32OOOO1O1NCCC3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s9;s9;s2s12;s3s4s12;s2s5s13;s14;s3s17;s18;s7;s7;s8;s8;s10;s10;s11;s11;s13;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5631047 0.2747840 0.1982136 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= 9870 NPrTT= 51159 LenC2= 8796 LenP2D= 28942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.10D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -932.514459892005 -932.464222062255 0.050237829750 -932.427100654092 0.037121408162 -932.256058842910 0.171041811182 -932.864461458857 -0.608402615947 -932.847491700621 0.016969758236 -932.878836073837 -0.031344373216 -932.882690842158 -0.003854768322 -932.882825135399 -0.000134293241 -932.882846275337 -0.000021139938 -932.882849914610 -0.000003639272 -932.882667587321 0.000182327289 -932.882667263574 0.000000323746 -932.882667865569 -0.000000601994 -932.882668173176 -0.000000307608 -932.882668222907 -0.000000049730 -932.882668225316 -0.000000002410 -932.882668225690 -0.000000000373 -932.882668225775 -0.000000000085 -932.882668225773 0.000000000002 -932.882668225763 0.000000000010 -932.882668226 21 9.286522960917e+02 -5.071686732242e+03 1.764261054434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753399. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 7.67D+02 1.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 2.60D+02 2.55D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 1.94D+00 1.51D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 1.53D-03 3.63D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 3.16D-07 4.13D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.44D-11 3.28D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.03D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.649 0.175 204.987 -14.242 4.760 97.579 391.416 -33.185 532.146 -46.543 42.539 166.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2368.100S 2018-04-14T11:44:44.000+02:00 -18.84064 -18.82880 -18.77928 -18.77167 -18.75734 -14.05494 -10.04910 -10.02952 -10.01937 -10.01516 -9.99615 -9.96224 -9.95961 -9.95781 -9.95536 -9.94978 -9.93641 -9.92668 -9.92109 -1.03170 -1.01763 -0.96592 -0.95498 -0.95255 -0.89642 -0.78330 -0.76203 -0.73470 -0.72570 -0.67529 -0.67053 -0.62089 -0.61520 -0.60336 -0.58828 -0.53578 -0.53193 -0.50179 -0.49750 -0.47902 -0.44903 -0.44577 -0.44276 -0.43699 -0.42834 -0.42218 -0.41262 -0.40835 -0.39928 -0.39435 -0.38897 -0.37876 -0.37594 -0.37427 -0.36803 -0.34419 -0.34249 -0.34156 -0.33239 -0.32764 -0.31844 -0.31272 -0.28009 -0.25555 -0.25040 -0.23741 -0.23337 -0.21862 -0.19529 -0.10821 -0.08558 -0.04381 0.00417 0.02983 0.03712 0.04762 0.06541 0.07069 0.07872 0.08507 0.08979 0.09478 0.10188 0.10777 0.10989 0.11562 0.12241 0.13161 0.13888 0.14488 0.14913 0.15748 0.16271 0.16477 0.17021 0.18248 0.18628 0.19084 0.20006 0.20249 0.21950 0.22617 0.23344 0.23814 0.24663 0.25412 0.25620 0.26325 0.27540 0.28348 0.28515 0.29034 0.29327 0.30279 0.30651 0.31609 0.32532 0.32752 0.33635 0.34674 0.35033 0.35995 0.36458 0.37428 0.38309 0.38446 0.39480 0.40074 0.41506 0.42317 0.42805 0.44009 0.45869 0.46677 0.47679 0.48127 0.48577 0.49650 0.51025 0.52136 0.53672 0.55006 0.55792 0.58075 0.59561 0.63779 0.64214 0.67623 0.71331 0.72165 0.73898 0.75709 0.78006 0.79540 0.80013 0.82325 0.83882 0.85014 0.85765 0.86393 0.86907 0.89344 0.89624 0.90262 0.90905 0.92925 0.93444 0.95321 0.97147 0.97913 0.99669 1.00393 1.02733 1.04209 1.05753 1.06259 1.07066 1.09179 1.10908 1.11453 1.14230 1.14745 1.16337 1.19095 1.21575 1.22788 1.25848 1.27090 1.32106 1.34939 1.46792 1.50413 1.62768 1.67269 1.69543 1.73173 1.75988 22.25007 22.43579 22.45495 22.48113 22.51538 22.53050 22.54701 22.58117 22.59863 22.62706 22.66871 22.68421 22.72086 31.53474 41.47423 41.50137 41.50588 41.55404 41.56137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.234195 -0.252829 -0.251221 -0.197762 -0.201186 -0.179162 -0.363046 -0.432069 0.464686 -0.316906 -0.301921 -0.050957 -0.476513 0.309567 0.081778 0.112877 -0.419757 0.339860 -0.769010 0.259698 0.234895 0.238312 0.256915 0.193857 0.232517 0.229148 0.205632 0.245819 0.278366 0.250919 0.248467 0.263225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N C C C C C C C C C C C C C -0.234195 -0.252829 -0.251221 -0.197762 -0.201186 -0.179162 0.131547 0.063157 0.464686 0.109468 0.132858 -0.050957 -0.230694 0.309567 0.081778 0.112877 -0.141392 0.339860 -0.006400 0.00000 -5.41765421e-01 -1.03791731e+00 4.33887645e-01 2.30648907e+02 1.75236389e-01 2.04987273e+02 -1.42420201e+01 4.75987761e+00 9.75787495e+01 -126.9564 -17.1829 -7.1008 0.0007 0.0008 0.0009 6.1852 37.9699 39.9543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -126.9553 37.2379 39.5294 78.6200 86.7692 140.7997 154.9605 179.9539 182.0088 213.8852 239.5781 256.9523 286.3889 314.4170 324.0743 347.4188 390.0165 412.6892 448.6708 453.4754 491.3002 518.0455 539.1314 551.8459 564.9982 601.0697 635.3220 639.8528 651.5041 660.9071 692.8476 713.8119 757.8317 793.6522 805.0367 822.1773 828.9094 845.7170 851.6210 900.0613 944.1852 990.9848 1002.9330 1011.9180 1038.4255 1049.2354 1064.6723 1077.7000 1108.8375 1119.2699 1163.0799 1163.9729 1189.1031 1199.7548 1236.2026 1252.8813 1271.4764 1298.9356 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