Gaussian 09 GINC-KIMIK2079 CBGUSER 000213241 EM64L-G09RevD.01 17-Nov-2017 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 232.15069999999992 0 1 AuxInfo=1/0/N:15,18,16,17,13,14,10,7,12,11,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s11;s11;s12;s13;s14;s16s17;s6;s7;s7;s10;s10;s5;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29407.inp" -scrdir="/scratch/" chk=000213241.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 000213241 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 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 8 9 12 5 8 11 9 24 7 8 9 19 10 20 21 12 22 23 13 14 15 16 25 17 26 27 28 29 18 30 18 31 32 1.2006 1.2019 1.2089 1.432 1.4527 1.4486 1.4396 1.0292 1.531 1.5287 1.5261 1.1226 1.53 1.1131 1.1138 1.5182 1.1099 1.1106 1.4081 1.4044 1.5015 1.3949 1.093 1.3976 1.0885 1.0977 1.0974 1.1016 1.3996 1.0906 1.3975 1.0901 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 9 7 7 7 8 8 9 6 6 6 10 10 20 1 1 4 2 2 5 7 7 7 12 12 22 4 4 13 3 3 10 11 11 16 11 11 17 12 12 12 27 27 28 13 13 18 14 14 18 16 16 17 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 9 24 24 8 9 19 9 19 19 10 20 21 20 21 21 4 6 6 5 6 6 12 22 23 22 23 23 13 14 14 10 15 15 16 25 25 17 26 26 27 28 29 28 29 29 18 30 30 18 31 31 17 32 32 109.0472 116.7216 122.5194 109.6339 112.8961 119.5608 112.2239 112.8358 108.7338 104.4884 109.3022 109.1415 113.3232 109.3858 109.2196 109.6646 109.6317 105.304 123.2663 129.1539 107.3875 122.1197 130.3287 107.4838 111.2321 110.7729 110.7385 109.317 109.3889 105.208 116.936 122.2251 120.7817 122.526 122.3822 115.0918 119.1125 120.4837 120.4006 119.0771 121.2908 119.6276 111.989 112.1767 110.9429 107.3254 107.0162 107.1028 120.5739 119.4739 119.9522 120.6146 119.4434 119.9415 119.833 120.0324 120.1344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 5 5 11 11 5 5 8 8 4 4 24 24 8 8 8 9 9 9 19 19 19 7 7 9 9 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 23 23 4 4 14 14 4 4 13 13 3 3 3 10 10 10 11 11 25 25 11 11 26 26 13 13 30 30 14 14 31 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 24 9 24 1 6 1 6 13 14 13 14 2 6 2 6 10 20 21 10 20 21 10 20 21 1 4 1 4 1 4 2 5 2 5 2 5 12 22 23 12 22 23 12 22 23 3 15 3 15 3 15 16 25 16 25 17 26 17 26 27 28 29 27 28 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -14.7125 -150.7068 -158.8601 65.1457 -174.5212 10.1036 -32.8683 151.7565 -171.8954 5.3723 49.144 -133.5883 -169.6059 13.0996 -36.978 145.7275 58.0427 -64.6543 -179.4252 -59.6868 177.6162 62.8454 179.0814 56.3844 -58.3864 60.3164 -124.6712 -177.0964 -2.084 -60.3947 114.6177 -61.3384 115.6556 176.4745 -6.5315 59.6617 -123.3443 177.6902 -60.5113 55.8242 -59.7673 62.0311 178.3667 55.387 177.1854 -66.4791 0.342 -179.6315 -122.2993 57.7271 122.9892 -56.9844 176.6729 -3.9768 -0.6366 178.7137 -176.1786 4.5919 0.9859 -178.2436 -118.2493 120.9926 1.2536 61.7243 -59.0338 -178.7728 -0.1233 179.9417 -179.4741 0.5909 -0.5824 179.6628 178.6602 -1.0946 0.5209 -179.6402 -179.5444 0.2944 -0.1625 179.9989 179.5911 -0.2475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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= 9316 NPrTT= 48006 LenC2= 8349 LenP2D= 27402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.62D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00315 0.00372 0.00455 0.00528 0.00703 0.00961 0.01059 0.01170 0.01843 0.01995 0.02042 0.02089 0.02104 0.02112 0.02114 0.02122 0.02133 0.02246 0.02712 0.02962 0.03511 0.04146 0.04634 0.04833 0.04846 0.05232 0.06788 0.07331 0.07332 0.08423 0.09349 0.12282 0.13028 0.13588 0.15021 0.15502 0.15922 0.15972 0.15998 0.16000 0.16013 0.16051 0.16413 0.20960 0.21847 0.21955 0.21998 0.22156 0.23447 0.23918 0.24111 0.24799 0.24928 0.25013 0.25366 0.28018 0.28769 0.29322 0.29549 0.30626 0.31356 0.31791 0.32225 0.32290 0.32400 0.32568 0.32622 0.33471 0.33972 0.34171 0.34454 0.34757 0.34822 0.34995 0.35224 0.35735 0.37016 0.38253 0.40435 0.41649 0.42229 0.43108 0.45474 0.45961 0.46762 0.47989 0.83645 1.00787 1.03694 RFO step: Lambda=-5.45680957D-08. 1 2 3 0.00191415 0.00000126 0.00000000 0.00000120 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.37882 2.37504 2.37950 2.70956 2.67020 2.69499 2.64204 1.93165 2.93115 2.90376 2.89918 2.09346 2.90847 2.08596 2.08612 2.89908 2.09785 2.09743 2.68685 2.68508 2.88026 2.66281 2.06259 2.66720 2.06935 2.09158 2.09095 2.08006 2.67373 2.06985 2.66915 2.06995 2.06878 1.90952 2.09683 2.26479 1.95736 2.07439 2.16728 1.97818 1.99781 1.87837 1.82824 1.89483 1.88250 1.97922 1.89154 1.89100 1.91448 1.91508 1.86912 2.18739 2.22365 1.87174 2.17280 2.25455 1.85567 1.96790 1.93813 1.93882 1.88152 1.88430 1.84792 2.08954 2.09841 2.09516 2.12339 2.12670 2.03309 2.08217 2.08940 2.11150 2.08946 2.11383 2.07902 1.92577 1.93092 1.92369 1.86585 1.90656 1.91005 2.11294 2.07568 2.09454 2.10506 2.08078 2.09730 2.08147 2.10172 2.09999 -0.06257 -2.79317 -3.05375 0.49884 -3.08126 0.03168 -0.10906 3.00389 -2.90895 0.21919 0.41755 -2.73750 -3.05975 0.06407 -0.35487 2.76895 1.07011 -1.06006 -3.08252 -1.02546 3.12756 1.10510 -3.11761 1.03540 -0.98706 0.92846 -2.18371 3.11806 0.00589 -1.15761 2.01340 -1.02489 2.13560 3.08109 -0.04161 1.06497 -2.05773 3.13719 -1.03229 1.01939 -1.02865 1.08506 3.13674 1.02009 3.13380 -1.09770 0.01596 -3.12307 -2.12967 1.01448 2.16444 -0.97459 3.12330 -0.03454 -0.00487 3.12048 -3.11529 0.07154 0.01280 -3.08355 -2.07273 2.14929 0.03441 1.06630 -0.99487 -3.10974 -0.00789 3.13955 -3.13303 0.01441 -0.00813 -3.13928 3.08913 -0.04202 0.01255 -3.13368 -3.13494 0.00201 -0.00443 -3.14139 3.12662 -0.01034 0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 -0.00008 -0.00014 0.00011 -0.00001 -0.00015 -0.00007 -0.00023 0.00003 0.00010 0.00015 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00002 -0.00007 0.00005 0.00003 0.00022 0.00030 0.00051 0.00036 0.00025 0.00002 0.00004 -0.00037 -0.00037 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00007 -0.00003 0.00008 -0.00001 -0.00008 0.00002 -0.00008 -0.00007 0.00006 0.00004 0.00003 -0.00004 0.00009 -0.00005 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00004 0.00003 0.00010 -0.00013 0.00000 0.00009 -0.00002 0.00000 -0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00050 -0.00195 0.00042 -0.00202 0.00019 0.00037 0.00028 0.00046 -0.00002 0.00000 -0.00010 -0.00009 -0.00069 -0.00114 0.00184 0.00139 -0.00010 -0.00010 -0.00009 -0.00062 -0.00062 -0.00061 -0.00032 -0.00033 -0.00032 -0.00140 -0.00158 -0.00084 -0.00101 -0.00140 -0.00158 0.00146 0.00194 0.00082 0.00130 0.00138 0.00186 0.00025 0.00028 0.00023 0.00028 0.00031 0.00026 0.00023 0.00027 0.00022 0.00029 -0.00008 0.00033 -0.00004 0.00024 -0.00013 -0.00001 -0.00003 -0.00002 -0.00005 0.00003 -0.00007 0.00005 -0.00005 0.00047 0.00041 0.00037 0.00084 0.00079 0.00075 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00004 0.00007 0.00006 0.00002 -0.00005 0.00000 -0.00007 0.00000 0.00007 0.00001 0.00008 0.00006 0.00004 0.00005 -0.00005 -0.00018 0.00006 -0.00018 -0.00005 -0.00005 0.00005 0.00003 -0.00004 0.00007 -0.00003 -0.00001 -0.00012 0.00000 0.00003 -0.00006 0.00002 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00005 0.00002 0.00005 0.00002 0.00000 0.00006 0.00001 0.00003 0.00003 -0.00003 -0.00008 0.00004 -0.00004 0.00015 0.00000 0.00020 0.00007 -0.00002 -0.00002 -0.00025 -0.00005 0.00015 -0.00008 0.00001 -0.00005 0.00003 0.00000 0.00003 -0.00003 0.00011 -0.00007 -0.00003 0.00004 -0.00009 -0.00004 0.00005 0.00002 0.00002 -0.00003 -0.00008 0.00011 -0.00001 -0.00008 0.00009 -0.00003 0.00005 -0.00002 -0.00006 -0.00014 0.00020 -0.00003 0.00010 -0.00002 -0.00004 -0.00007 0.00006 -0.00006 0.00004 0.00002 -0.00002 0.00005 -0.00003 0.00006 -0.00001 -0.00005 -0.00043 -0.00081 0.00008 -0.00031 0.00057 0.00053 0.00002 -0.00003 0.00108 0.00113 0.00168 0.00174 -0.00010 0.00012 0.00026 0.00047 -0.00003 -0.00011 -0.00018 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2.37881 2.37513 2.37947 2.70937 2.67013 2.69504 2.64171 1.93152 2.93087 2.90383 2.89930 2.09357 2.90855 2.08594 2.08612 2.89895 2.09784 2.09745 2.68680 2.68507 2.88021 2.66283 2.06258 2.66718 2.06937 2.09160 2.09093 2.08008 2.67373 2.06984 2.66916 2.06994 2.06878 1.90948 2.09685 2.26475 1.95761 2.07464 2.16793 1.97854 1.99826 1.87846 1.82826 1.89444 1.88188 1.97914 1.89173 1.89095 1.91448 1.91504 1.86910 2.18735 2.22375 1.87168 2.17299 2.25447 1.85556 1.96796 1.93797 1.93871 1.88163 1.88436 1.84798 2.08947 2.09842 2.09522 2.12337 2.12662 2.03320 2.08216 2.08947 2.11144 2.08943 2.11380 2.07909 1.92574 1.93112 1.92365 1.86581 1.90642 1.91010 2.11289 2.07574 2.09454 2.10504 2.08081 2.09729 2.08153 2.10169 2.09996 -0.06249 -2.79592 -3.05325 0.49651 -3.08050 0.03258 -0.10876 3.00431 -2.90789 0.22032 0.41913 -2.73585 -3.06054 0.06304 -0.35277 2.77082 1.06998 -1.06028 -3.08279 -1.02622 3.12670 1.10419 -3.11795 1.03498 -0.98753 0.92633 -2.18597 3.11673 0.00443 -1.15981 2.01107 -1.02288 2.13785 3.08233 -0.04012 1.06693 -2.05552 3.13692 -1.03250 1.01908 -1.02873 1.08504 3.13662 1.01998 3.13375 -1.09786 0.01659 -3.12276 -2.12895 1.01488 2.16502 -0.97434 3.12342 -0.03445 -0.00482 3.12050 -3.11539 0.07142 0.01278 -3.08360 -2.07110 2.15086 0.03582 1.06825 -0.99297 -3.10802 -0.00793 3.13956 -3.13304 0.01445 -0.00813 -3.13927 3.08915 -0.04200 0.01256 -3.13373 -3.13498 0.00191 -0.00442 -3.14132 3.12662 -0.01027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.009904 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.966577e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 8 9 12 5 8 11 9 24 7 8 9 19 10 20 21 12 22 23 13 14 15 16 25 17 26 27 28 29 18 30 18 31 32 1.2588 1.2568 1.2592 1.4338 1.413 1.4261 1.3981 1.0222 1.5511 1.5366 1.5342 1.1078 1.5391 1.1038 1.1039 1.5341 1.1101 1.1099 1.4218 1.4209 1.5242 1.4091 1.0915 1.4114 1.0951 1.1068 1.1065 1.1007 1.4149 1.0953 1.4125 1.0954 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 9 7 7 7 8 8 9 6 6 6 10 10 20 1 1 4 2 2 5 7 7 7 12 12 22 4 4 13 3 3 10 11 11 16 11 11 17 12 12 12 27 27 28 13 13 18 14 14 18 16 16 17 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 9 24 24 8 9 19 9 19 19 10 20 21 20 21 21 4 6 6 5 6 6 12 22 23 22 23 23 13 14 14 10 15 15 16 25 25 17 26 26 27 28 29 28 29 29 18 30 30 18 31 31 17 32 32 109.4076 120.1394 129.763 112.1485 118.8536 124.176 113.3412 114.4662 107.6228 104.7507 108.5659 107.8591 113.4011 108.3772 108.3466 109.6915 109.7261 107.0924 125.3279 127.4059 107.2431 124.4925 129.1762 106.322 112.7524 111.0469 111.0864 107.8033 107.9624 105.8781 119.7221 120.2298 120.0437 121.6614 121.851 116.4875 119.2994 119.714 120.9799 119.7173 121.1137 119.1191 110.3385 110.6338 110.2192 106.9051 109.2378 109.4378 121.0627 118.9279 120.0085 120.6112 119.2198 120.1663 119.2596 120.4195 120.3203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 5 5 11 11 5 5 8 8 4 4 24 24 8 8 8 9 9 9 19 19 19 7 7 9 9 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 7 7 22 22 23 23 4 4 14 14 4 4 13 13 3 3 3 10 10 10 11 11 25 25 11 11 26 26 13 13 30 30 14 14 31 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 8 8 8 8 11 11 11 11 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 24 9 24 1 6 1 6 13 14 13 14 2 6 2 6 10 20 21 10 20 21 10 20 21 1 4 1 4 1 4 2 5 2 5 2 5 12 22 23 12 22 23 12 22 23 3 15 3 15 3 15 16 25 16 25 17 26 17 26 27 28 29 27 28 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -3.5847 -160.0367 -174.9667 28.5813 -176.5434 1.8153 -6.2488 172.11 -166.6708 12.5584 23.9237 -156.847 -175.311 3.6708 -20.3325 158.6493 61.3126 -60.7372 -176.6156 -58.7545 179.1958 63.3174 -178.6262 59.3241 -56.5543 53.1969 -125.1175 178.6515 0.3372 -66.3261 115.3595 -58.7216 122.361 176.5332 -2.3842 61.0181 -117.8993 179.7477 -59.1458 58.4069 -58.9373 62.1692 179.7219 58.447 179.5535 -62.8938 0.9146 -178.9389 -122.0212 58.1252 124.0135 -55.8401 178.9519 -1.9789 -0.2788 178.7904 -178.4932 4.0991 0.7336 -176.6742 -118.7586 123.1451 1.9716 61.0947 -57.0017 -178.1752 -0.452 179.8827 -179.5091 0.8256 -0.4658 -179.8673 176.9939 -2.4076 0.7193 -179.5465 -179.6191 0.1151 -0.2539 -179.9884 179.142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:15,18,16,17,13,14,10,7,12,11,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s11;s11;s12;s13;s14;s16s17;s6;s7;s7;s10;s10;s5;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758933 0.000000 5.313110 5.281595 0.000000 2.337768 3.479719 5.971452 0.000000 3.492014 2.314499 5.821532 1.431963 0.000000 2.469066 2.479451 4.276907 2.402995 2.391968 0.000000 3.127602 3.160603 2.752592 3.553457 3.474303 1.531030 0.000000 1.200641 3.599183 5.031511 1.452656 2.349133 1.528708 2.539977 0.000000 3.594347 1.201902 5.001634 2.346970 1.439592 1.526102 2.546880 2.415218 0.000000 3.609599 3.670810 2.395876 3.691864 3.551901 2.557344 1.530047 3.040260 3.066804 0.000000 2.965100 4.721775 6.740855 1.448558 2.452400 3.739803 4.650795 2.543808 3.657142 4.412303 0.000000 4.828695 4.833930 1.208912 5.195920 5.033230 3.894884 2.515666 4.454868 4.446442 1.518231 5.816891 0.000000 2.908697 5.907023 7.412002 2.434944 3.720946 4.506663 5.383529 3.047311 4.770524 5.245655 1.408082 6.561065 0.000000 4.262115 5.070664 7.210404 2.498059 2.845145 4.648276 5.402222 3.713397 4.205626 4.846433 1.404403 6.152562 2.445219 0.000000 5.782974 5.797329 2.379159 5.930733 5.744732 5.103109 3.885997 5.435058 5.433856 2.548156 6.251282 1.501532 7.004296 6.301948 0.000000 4.185385 7.127172 8.429383 3.717371 4.861997 5.850520 6.625710 4.403959 6.030422 6.291174 2.416533 7.503784 1.394897 2.805522 7.726187 0.000000 5.211086 6.460306 8.260754 3.760025 4.237782 5.962349 6.645393 4.886724 5.601123 5.971459 2.415269 7.159418 2.804344 1.397626 7.109279 2.420287 0.000000 5.186619 7.368687 8.822067 4.238182 5.074463 6.473951 7.181510 5.170800 6.382860 6.613919 2.791971 7.779923 2.427050 2.428103 7.782111 1.399573 1.397491 0.000000 2.842360 2.849984 4.825486 3.116880 3.166150 1.122593 2.169856 2.175244 2.170880 3.511136 4.510771 4.683654 5.115034 5.537078 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5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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1.14717 1.13111 0.24248 0.38288 0.33123 1.15937 0.83075 0.83480 0.78933 1.01168 1.01797 0.98389 0.17597 0.22481 0.21001 1.15939 0.83085 0.84462 0.76752 0.95773 1.01412 1.06131 0.14705 0.24119 0.32342 1.17421 0.81400 0.71977 0.64879 0.88660 0.88520 0.90083 0.07365 0.09981 0.14413 1.17426 0.81423 0.72272 0.64764 0.87483 0.88811 0.90519 0.11656 0.12734 0.13274 1.17450 0.81389 0.78969 0.28019 0.86630 0.81434 0.82091 0.08715 0.10818 0.11400 1.17452 0.81395 0.79416 0.24855 0.83104 0.83077 0.83861 0.08276 0.12913 0.12780 1.17422 0.81413 0.72372 0.65367 0.90192 0.89902 0.89938 0.15033 0.14041 0.14133 1.17438 0.81403 0.76584 0.32564 0.81624 0.82011 0.94503 0.00952 0.07142 -0.18531 1.17460 0.81390 0.79607 0.30777 0.86190 0.79660 0.81796 0.05666 0.09001 0.05534 1.17434 0.81407 0.75318 0.53756 0.86299 0.82620 0.94665 0.08727 0.16218 0.18188 1.17431 0.81410 0.74868 0.53393 0.88600 0.84818 0.91151 0.14335 0.22313 0.12275 1.17417 0.81425 0.72771 0.70948 0.94559 0.91008 0.90073 0.24735 0.19388 0.17744 1.17439 0.81411 0.75639 0.51968 0.86809 0.82097 0.93084 0.10647 0.19425 0.04052 1.17439 0.81412 0.75611 0.51345 0.86207 0.81486 0.94300 0.06603 0.13096 0.13027 1.17438 0.81416 0.75507 0.51931 0.88344 0.82704 0.91439 0.17932 0.19660 -0.01400 0.49689 0.21238 0.50579 0.24127 0.50524 0.23676 0.50683 0.24250 0.50643 0.24295 0.48753 0.18002 0.50892 0.20778 0.51623 0.21999 0.50695 0.25149 0.50719 0.25061 0.50607 0.23676 0.51768 0.24723 0.51812 0.24884 0.51862 0.24519 -3.8875 -0.5490 -2.2054 4.5031 -116.1693 -107.4555 -101.6772 -0.7264 0.2913 7.6734 -7.7353 0.9785 6.7568 -0.7264 0.2913 7.6734 -140.9091 -21.4802 -19.0273 -32.2077 -13.9682 -16.3384 -5.4091 3.8179 7.1715 24.9921 -5045.0624 -1446.4551 -912.1646 232.3824 12.3968 -155.3884 -78.6663 59.3757 -95.3865 -991.8908 -814.2761 -369.1545 9.4666 22.9264 -9.0693 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 0 232.15069999999992 AuxInfo=1/0/N:15,18,16,17,13,14,10,7,12,11,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s11;s11;s12;s13;s14;s16s17;s6;s7;s7;s10;s10;s5;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871442 0.000000 5.302846 5.426380 0.000000 2.374515 3.550143 6.039836 0.000000 3.536525 2.350418 6.002491 1.433836 0.000000 2.509138 2.523766 4.356697 2.375914 2.348195 0.000000 3.134320 3.215294 2.811941 3.558864 3.524731 1.551098 0.000000 1.258815 3.666398 5.117508 1.413011 2.323559 1.536602 2.579864 0.000000 3.662455 1.256819 5.139420 2.349923 1.398108 1.534178 2.594361 2.432141 0.000000 3.650803 3.717270 2.442742 3.741114 3.686723 2.582832 1.539096 3.122799 3.118714 0.000000 3.056072 4.802391 7.106533 1.426126 2.478541 3.778191 4.842695 2.570651 3.680507 4.772801 0.000000 4.839656 4.928433 1.259175 5.250386 5.199667 3.950916 2.559047 4.538434 4.541450 1.534126 6.207018 0.000000 2.982449 6.001671 7.704264 2.462933 3.764317 4.541539 5.537033 3.076160 4.808598 5.555661 1.421820 6.889856 0.000000 4.419585 5.157821 7.862433 2.468434 2.874161 4.753078 5.753570 3.796416 4.247074 5.441242 1.420884 6.834306 2.462396 0.000000 5.843118 5.896289 2.436017 6.029646 5.965691 5.182268 3.954569 5.560261 5.543299 2.600457 6.751466 1.524169 7.449815 7.149170 0.000000 4.311461 7.228483 8.908880 3.745795 4.911817 5.927229 6.881720 4.473765 6.080942 6.754418 2.442955 8.027387 1.409097 2.822782 8.413838 0.000000 5.402359 6.554998 9.052629 3.754743 4.279025 6.094081 7.061706 4.997091 5.655763 6.669530 2.449352 7.988734 2.832452 1.411420 8.160963 2.439356 0.000000 5.369851 7.477754 9.535163 4.261042 5.131647 6.598808 7.559994 5.280905 6.447937 7.255133 2.835094 8.535488 2.458624 2.453042 8.752240 1.414877 1.412454 0.000000 2.881519 2.860595 4.877528 3.076627 3.061814 1.107811 2.161849 2.161568 2.150207 3.511492 4.449434 4.718190 5.062475 5.504220 6.069219 6.464835 6.816456 7.236005 0.000000 2.916071 4.223791 2.742410 4.061126 4.337861 2.168861 1.103840 2.816491 3.520844 2.175362 5.252717 2.799315 5.685405 6.326261 4.242134 7.026065 7.555432 7.869377 2.465064 0.000000 4.146040 3.038811 2.747163 4.386909 4.059646 2.168524 1.103926 3.510960 2.855659 2.175870 5.738640 2.796044 6.524645 6.560636 4.229442 7.881704 7.916896 8.508212 2.446179 1.775786 0.000000 3.112139 4.319939 3.144968 3.336705 3.640529 2.847642 2.197371 2.793892 3.468997 1.110133 4.122857 2.151134 4.760817 4.830761 2.823977 5.878257 5.943412 6.408238 3.848464 2.546171 3.105531 0.000000 4.279160 3.167533 3.157146 3.715434 3.293649 2.842447 2.197704 3.484606 2.784670 1.109913 4.714561 2.153062 5.725896 5.121437 2.809338 6.866776 6.384269 7.166254 3.833447 3.105297 2.551943 1.771584 0.000000 4.414195 2.710981 6.926740 2.124925 1.022183 3.313446 4.505526 3.250307 2.145960 4.602724 2.714735 6.084667 4.064132 2.670073 6.741434 5.021303 3.992235 5.005430 3.900562 5.348610 4.949169 4.552024 4.064882 0.000000 2.303664 6.127022 7.397179 2.685918 4.099483 4.297318 5.235794 2.777414 4.890384 5.453974 2.179754 6.726875 1.091474 3.448811 7.434474 2.181787 3.923839 3.450796 4.671393 5.190322 6.242338 4.682707 5.817281 4.581280 0.000000 4.926484 4.600939 7.689536 2.721839 2.556541 4.709368 5.649419 4.079486 3.893637 5.251371 2.196835 6.626126 3.461224 1.095053 6.884152 3.916800 2.166908 3.436564 5.513510 6.382386 6.326895 4.808024 4.721850 2.139275 4.362595 0.000000 6.315307 5.605678 3.148212 6.084254 5.796275 5.365068 4.291777 5.833218 5.414111 2.882520 6.787905 2.172742 7.654256 6.989319 1.106819 8.583851 8.011805 8.760905 6.301275 4.818066 4.455375 3.214019 2.643485 6.451705 7.776642 6.567603 0.000000 5.562196 6.305144 3.174333 5.809353 5.951098 5.349385 4.288650 5.414855 5.765174 2.856597 6.326650 2.176234 6.901382 6.703374 1.106482 7.747615 7.583707 8.074803 6.303185 4.487096 4.804126 2.630330 3.141515 6.715272 6.919673 6.553181 1.778086 0.000000 6.706307 6.798831 2.569590 7.076838 7.023871 6.077406 4.725336 6.513726 6.516050 3.534016 7.813298 2.166640 8.451828 8.238226 1.100718 9.406883 9.226848 9.778659 6.882627 4.870832 4.871007 3.810384 3.816761 7.812540 8.376819 7.982369 1.799850 1.801803 0.000000 4.738479 8.151317 9.505146 4.622749 5.877321 6.650140 7.556085 5.140651 6.969204 7.486291 3.431542 8.689431 2.162959 3.918077 9.089459 1.095315 3.434263 2.179847 7.104791 7.562142 8.586152 6.566767 7.712991 6.042046 2.500876 5.011988 9.354998 8.371221 10.033117 0.000000 6.425923 7.062191 9.738061 4.633534 4.915571 6.910538 7.841963 5.934827 6.296718 7.343897 3.438203 8.619467 3.927779 2.168262 8.661939 3.435724 1.095369 2.179401 7.665700 8.417979 8.639403 6.664601 6.929934 4.469470 5.019120 2.479345 8.395591 8.092102 9.723482 4.345174 0.000000 6.376882 8.538592 10.528880 5.355746 6.199493 7.690882 8.630175 6.356638 7.530155 8.275850 3.929838 9.510139 3.449173 3.444907 9.639689 2.183779 2.180534 1.094749 8.320414 8.916113 9.588467 7.394780 8.180946 6.015342 4.355124 4.337745 9.640813 8.903281 10.645323 2.516983 2.515575 0.000000 0.6768328 0.2180798 0.2021695 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 48006 LenC2= 8239 LenP2D= 26942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.416698860727 -837.028612387877 0.388086472850 -837.728861061769 -0.700248673892 -837.843447118281 -0.114586056512 -837.853894216260 -0.010447097979 -837.866149918949 -0.012255702689 -837.866754430311 -0.000604511362 -837.866803585744 -0.000049155433 -837.866808822639 -0.000005236895 -837.866819966709 -0.000011144070 -837.866819227125 0.000000739584 -837.866820301553 -0.000001074428 -837.866820289634 0.000000011919 -837.866820333143 -0.000000043509 -837.866820335545 -0.000000002402 -837.866820335771 -0.000000000226 -837.866820335832 -0.000000000061 -837.866820335755 0.000000000077 -837.866820336 18 8.347376163999e+02 -4.513266369905e+03 1.561579689548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52947621e+00 -2.15999379e-01 -8.67675942e-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 7 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 1 -0.005860449 -0.057542711 0.055661415 0.045410815 0.056333521 -0.031197276 0.064004760 0.005637794 0.040864017 0.003921006 -0.019694853 -0.006816938 0.005866755 0.006915551 0.008884493 -0.003138150 0.007729064 0.007525746 0.015028605 -0.000830427 0.006853002 -0.004083968 0.062352022 -0.047194440 -0.048845224 -0.049155749 0.018237248 -0.007875090 0.006065011 0.002005835 0.009761894 0.010822046 0.013957118 -0.056438534 -0.005523942 -0.036194418 0.001076290 -0.000100864 0.010774957 0.005350260 0.006748775 -0.004951702 0.007555770 -0.013701846 -0.011495009 -0.004153593 -0.006386134 0.006538849 -0.002876864 -0.001258118 -0.009421074 -0.009500204 -0.006453517 -0.003050408 -0.002698789 -0.004740955 -0.007680301 -0.002682192 0.002577458 -0.003734689 -0.005197539 -0.002177997 0.000245545 0.001153832 -0.001315191 -0.000513040 0.001520602 -0.001430012 -0.000492713 0.004160218 0.000924135 -0.003178153 -0.000612178 0.001452053 -0.001728148 0.003151153 0.002803792 -0.001263438 -0.003329495 0.004503819 -0.003423869 -0.006322401 -0.001242893 0.001611903 0.001906959 0.000629444 0.001741483 -0.001516354 -0.001477995 0.002449082 -0.000781042 -0.000151177 -0.003621478 -0.003956855 -0.002310104 -0.001393601 0.064004760 0.019644832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.886556262270 -837.886576424524 -0.000020162254 -837.886575132620 0.000001291904 -837.886576661239 -0.000001528619 -837.886576676671 -0.000000015432 -837.886576684429 -0.000000007758 -837.886576685379 -0.000000000950 -837.886576685452 -0.000000000073 -837.886576685424 0.000000000028 -837.886576685 9 8.339211994587e+02 -4.466392126709e+03 1.538570742442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 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 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 V V V V V V V V V V V V V V V V V V V V 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57.384961 57.381369 80.080028 80.064034 105.846402 105.843411 105.842363 8.339211994587D+02 PT3597.500S 2017-11-17T09:46:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N 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 H -0.159918 -0.162484 -0.169038 -0.238579 -0.347191 -0.346988 -0.403613 0.130830 0.128716 -0.498128 0.443094 0.229181 -0.346325 -0.405937 -0.800664 -0.225726 -0.205247 -0.249709 0.290731 0.252940 0.258009 0.250674 0.250612 0.332448 0.283294 0.263780 0.241557 0.242193 0.257169 0.235083 0.233041 0.236198 0.00000 -10.03038 -10.03010 -9.99751 -9.98050 -9.94572 -9.93258 -9.92858 -9.92481 -9.92245 -9.92200 -9.91751 -9.91742 -9.90481 -1.01026 -0.97149 -0.95688 -0.94668 -0.82370 -0.77983 -0.76470 -0.71842 -0.69807 -0.69204 -0.66805 -0.62209 -0.58683 -0.57501 -0.55208 -0.54601 -0.52058 -0.48666 -0.47445 -0.46088 -0.45373 -0.42904 -0.42392 -0.41703 -0.41395 -0.40750 -0.39568 -0.38932 -0.38659 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85915 0.97567 0.86075 1.27652 1.04324 1.05552 0.42683 0.29486 0.29546 1.13254 0.85914 0.97751 0.85310 1.18680 1.04185 1.14319 0.38170 0.28414 0.36257 1.13256 0.85914 0.97888 0.86839 1.12320 1.13141 1.10745 0.28578 0.39322 0.32737 1.15923 0.83094 0.82679 0.74515 1.02312 1.02034 1.01102 0.14771 0.22906 0.20676 1.15924 0.83102 0.83577 0.72538 0.98996 1.00869 1.07527 0.15428 0.24242 0.31063 1.17423 0.81399 0.72036 0.65947 0.88305 0.88319 0.89886 0.07832 0.11222 0.13670 1.17428 0.81423 0.72533 0.64327 0.86046 0.89487 0.90770 0.10458 0.12843 0.13223 1.17451 0.81401 0.78677 0.26552 0.85527 0.82796 0.80630 0.10254 0.10156 0.12683 1.17453 0.81404 0.79093 0.23495 0.82257 0.82814 0.83611 0.08022 0.11854 0.13301 1.17424 0.81416 0.72424 0.65369 0.89111 0.89656 0.90035 0.14158 0.13867 0.14708 1.17437 0.81412 0.76554 0.29946 0.79911 0.84517 0.93796 -0.04087 0.09949 -0.17477 1.17472 0.81392 0.79657 0.34809 0.84534 0.77221 0.80655 0.06038 0.10247 0.05095 1.17435 0.81410 0.75286 0.55354 0.89040 0.81015 0.92390 0.08108 0.17394 0.17676 1.17433 0.81413 0.74684 0.54363 0.90112 0.83950 0.89117 0.12985 0.25335 0.11668 1.17420 0.81428 0.72694 0.71676 0.94415 0.90208 0.89047 0.24137 0.18732 0.17329 1.17442 0.81412 0.75676 0.53476 0.88390 0.80774 0.91035 0.05622 0.20914 0.06604 1.17442 0.81414 0.75645 0.52648 0.87999 0.80057 0.92164 0.05260 0.14843 0.12858 1.17441 0.81418 0.75503 0.53323 0.90481 0.81022 0.89172 0.16626 0.18941 0.00959 0.50271 0.20662 0.50833 0.23655 0.50894 0.23694 0.50649 0.24645 0.50665 0.24890 0.48419 0.17585 0.50721 0.19535 0.51621 0.25110 0.50342 0.26000 0.50387 0.26030 0.50549 0.23570 0.51484 0.25156 0.51530 0.25258 0.51497 0.24954 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 N 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 H -0.220529 -0.222527 -0.207395 -0.200134 -0.332663 -0.360392 -0.385381 0.138722 0.166969 -0.481677 0.480408 0.228792 -0.351078 -0.410596 -0.770864 -0.213451 -0.203291 -0.248865 0.290666 0.255129 0.254119 0.247060 0.244450 0.339964 0.297438 0.232692 0.236587 0.235824 0.258812 0.233597 0.232118 0.235495 0.00000 -1.98191178e+00 -2.86386390e-01 -1.13741057e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0375 -0.7279 -2.8910 5.8536 -113.6202 -110.5588 -102.5862 -2.3938 -1.5114 7.3535 -4.6985 -1.6371 6.3355 -2.3938 -1.5114 7.3535 -173.0610 -23.1417 -14.5629 -24.5526 -16.1034 -35.3074 -7.9641 9.7219 9.9222 35.0178 -5769.7009 -1367.6919 -848.7710 309.3550 -21.9659 -86.2894 0.7493 64.7440 -32.8851 -1107.3868 -928.5762 -344.6944 32.0793 13.1338 4.2763 0 -837.8865767 7.966E-9 2.319E-5 -3.4931863,-1.217121,4.7103073,-1.7797322,-1.1237129,5.467167 C01 [X(C13H14N2O3)] -1.9819118 -0.2863864 -1.1374106 @ 0.000001660 -0.000024267 0.000013863 0.000013702 -0.000003928 0.000003074 0.000006227 -0.000008951 0.000011492 0.000058895 0.000026586 0.000025306 0.000029632 0.000022713 0.000029874 0.000053384 -0.000020178 -0.000026175 -0.000024900 0.000009515 0.000048716 -0.000045281 0.000008538 -0.000044547 -0.000077155 0.000022395 -0.000013759 0.000030136 -0.000055064 -0.000000290 -0.000045082 -0.000031875 0.000011462 -0.000017473 0.000063682 -0.000054195 0.000033342 0.000030900 -0.000004334 -0.000015873 -0.000008140 -0.000027253 -0.000014457 -0.000004784 0.000052231 -0.000017627 -0.000020893 0.000009699 0.000020967 0.000010211 -0.000007972 0.000007067 -0.000005615 0.000015444 -0.000017173 0.000011220 -0.000014727 0.000005421 0.000003183 -0.000007278 -0.000002641 0.000002708 -0.000002046 -0.000005463 0.000007283 0.000008935 -0.000002699 0.000005717 -0.000003374 0.000001138 -0.000029050 0.000001772 -0.000004779 -0.000003309 0.000000926 0.000020293 0.000006103 0.000004920 0.000011075 0.000007658 -0.000008401 -0.000005186 -0.000001076 -0.000014709 0.000014289 -0.000004813 -0.000000575 -0.000001327 -0.000003168 -0.000001515 -0.000005197 -0.000006826 -0.000001808 -0.000004914 -0.000006476 -0.000004757 232.15069999999992 AuxInfo=1/0/N:15,18,16,17,13,14,10,7,12,11,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s11;s11;s12;s13;s14;s16s17;s6;s7;s7;s10;s10;s5;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000213241 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:15,18,16,17,13,14,10,7,12,11,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s11;s11;s12;s13;s14;s16s17;s6;s7;s7;s10;s10;s5;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30127.inp" -scrdir="/scratch/" chk=000213241-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 000213241 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 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 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 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| 0.000208 0.000051 0.118103 0.030632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.085610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.0136127534 208 488 208 65 65 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 0 232.15069999999992 AuxInfo=1/0/N:15,18,16,17,13,14,10,7,12,11,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s11;s11;s12;s13;s14;s16s17;s6;s7;s7;s10;s10;s5;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871442 0.000000 5.302846 5.426380 0.000000 2.374515 3.550143 6.039836 0.000000 3.536524 2.350419 6.002491 1.433836 0.000000 2.509137 2.523767 4.356697 2.375914 2.348195 0.000000 3.134319 3.215295 2.811941 3.558863 3.524731 1.551098 0.000000 1.258815 3.666399 5.117509 1.413011 2.323559 1.536602 2.579865 0.000000 3.662455 1.256820 5.139420 2.349923 1.398108 1.534178 2.594361 2.432141 0.000000 3.650803 3.717270 2.442741 3.741115 3.686723 2.582832 1.539096 3.122801 3.118714 0.000000 3.056072 4.802392 7.106533 1.426126 2.478541 3.778190 4.842695 2.570651 3.680507 4.772801 0.000000 4.839655 4.928433 1.259175 5.250386 5.199666 3.950915 2.559046 4.538434 4.541449 1.534125 6.207017 0.000000 2.982449 6.001671 7.704264 2.462933 3.764317 4.541539 5.537033 3.076159 4.808598 5.555661 1.421819 6.889856 0.000000 4.419585 5.157822 7.862433 2.468434 2.874161 4.753078 5.753570 3.796416 4.247075 5.441243 1.420885 6.834306 2.462396 0.000000 5.843117 5.896289 2.436017 6.029646 5.965691 5.182267 3.954568 5.560262 5.543299 2.600457 6.751466 1.524170 7.449814 7.149171 0.000000 4.311461 7.228483 8.908881 3.745795 4.911817 5.927229 6.881720 4.473766 6.080942 6.754419 2.442955 8.027387 1.409098 2.822782 8.413838 0.000000 5.402360 6.554998 9.052629 3.754743 4.279025 6.094081 7.061706 4.997091 5.655763 6.669531 2.449352 7.988734 2.832453 1.411420 8.160964 2.439357 0.000000 5.369851 7.477754 9.535163 4.261041 5.131647 6.598808 7.559994 5.280905 6.447937 7.255134 2.835094 8.535487 2.458625 2.453042 8.752240 1.414878 1.412453 0.000000 2.881519 2.860595 4.877529 3.076627 3.061814 1.107811 2.161850 2.161568 2.150207 3.511493 4.449434 4.718189 5.062475 5.504221 6.069219 6.464835 6.816456 7.236005 0.000000 2.916071 4.223791 2.742410 4.061126 4.337860 2.168861 1.103840 2.816491 3.520843 2.175363 5.252716 2.799314 5.685404 6.326261 4.242134 7.026065 7.555432 7.869377 2.465064 0.000000 4.146040 3.038811 2.747163 4.386909 4.059646 2.168525 1.103926 3.510961 2.855659 2.175870 5.738641 2.796044 6.524645 6.560637 4.229442 7.881705 7.916896 8.508212 2.446180 1.775787 0.000000 3.112138 4.319939 3.144967 3.336705 3.640528 2.847642 2.197370 2.793893 3.468996 1.110133 4.122858 2.151133 4.760816 4.830761 2.823977 5.878257 5.943412 6.408239 3.848464 2.546171 3.105531 0.000000 4.279159 3.167533 3.157146 3.715434 3.293649 2.842446 2.197704 3.484606 2.784670 1.109912 4.714561 2.153061 5.725895 5.121438 2.809338 6.866776 6.384269 7.166253 3.833447 3.105297 2.551943 1.771583 0.000000 4.414195 2.710981 6.926741 2.124925 1.022183 3.313446 4.505526 3.250307 2.145960 4.602725 2.714736 6.084667 4.064132 2.670074 6.741434 5.021303 3.992236 5.005430 3.900562 5.348610 4.949169 4.552024 4.064882 0.000000 2.303664 6.127023 7.397180 2.685918 4.099483 4.297318 5.235794 2.777414 4.890384 5.453974 2.179754 6.726875 1.091473 3.448810 7.434474 2.181787 3.923839 3.450795 4.671394 5.190323 6.242338 4.682708 5.817281 4.581280 0.000000 4.926483 4.600940 7.689536 2.721839 2.556541 4.709368 5.649419 4.079486 3.893637 5.251372 2.196835 6.626126 3.461223 1.095053 6.884152 3.916800 2.166908 3.436564 5.513510 6.382386 6.326895 4.808024 4.721850 2.139275 4.362595 0.000000 6.315306 5.605678 3.148212 6.084253 5.796274 5.365067 4.291777 5.833218 5.414111 2.882519 6.787905 2.172742 7.654255 6.989320 1.106819 8.583851 8.011805 8.760905 6.301275 4.818066 4.455374 3.214019 2.643484 6.451705 7.776642 6.567603 0.000000 5.562196 6.305144 3.174333 5.809352 5.951097 5.349384 4.288650 5.414855 5.765173 2.856597 6.326649 2.176234 6.901381 6.703374 1.106482 7.747615 7.583706 8.074802 6.303185 4.487096 4.804125 2.630330 3.141515 6.715272 6.919672 6.553180 1.778086 0.000000 6.706306 6.798831 2.569589 7.076838 7.023871 6.077406 4.725336 6.513727 6.516049 3.534015 7.813298 2.166640 8.451827 8.238227 1.100718 9.406883 9.226848 9.778659 6.882626 4.870832 4.871007 3.810383 3.816760 7.812540 8.376819 7.982369 1.799850 1.801803 0.000000 4.738480 8.151318 9.505147 4.622749 5.877321 6.650140 7.556085 5.140651 6.969204 7.486292 3.431542 8.689431 2.162959 3.918077 9.089459 1.095315 3.434263 2.179847 7.104791 7.562141 8.586153 6.566768 7.712991 6.042046 2.500876 5.011988 9.354998 8.371221 10.033117 0.000000 6.425922 7.062191 9.738061 4.633533 4.915571 6.910537 7.841963 5.934827 6.296718 7.343897 3.438203 8.619466 3.927779 2.168261 8.661939 3.435724 1.095368 2.179401 7.665700 8.417979 8.639403 6.664601 6.929934 4.469470 5.019120 2.479344 8.395591 8.092101 9.723482 4.345174 0.000000 6.376882 8.538592 10.528880 5.355746 6.199493 7.690882 8.630175 6.356638 7.530155 8.275851 3.929838 9.510139 3.449173 3.444907 9.639689 2.183779 2.180534 1.094749 8.320415 8.916113 9.588467 7.394781 8.180946 6.015343 4.355124 4.337745 9.640813 8.903280 10.645323 2.516983 2.515576 0.000000 C13H14N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:15,18,16,17,13,14,10,7,12,11,6,9,8,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,16.1,17.1,18.1/rA:32O1O1O1NNCCC3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s6;s7;s4;s3s10;s11;s11;s12;s13;s14;s16s17;s6;s7;s7;s10;s10;s5;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6768329 0.2180797 0.2021695 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= 9316 NPrTT= 48006 LenC2= 8239 LenP2D= 26942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.407728946070 -835.904664125615 1.503064820455 -836.947744755018 -1.043080629403 -837.819719124271 -0.871974369253 -837.793164957898 0.026554166373 -837.857028702887 -0.063863744989 -837.884546561138 -0.027517858251 -837.886470125538 -0.001923564400 -837.886595841483 -0.000125715945 -837.886609925786 -0.000014084303 -837.886601894778 0.000008031007 -837.886600343308 0.000001551470 -837.886602522327 -0.000002179019 -837.886602520588 0.000000001738 -837.886602584512 -0.000000063924 -837.886602594885 -0.000000010373 -837.886602595304 -0.000000000419 -837.886602595368 -0.000000000064 -837.886602595372 -0.000000000004 -837.886602595 19 8.339210032432e+02 -4.466391851333e+03 1.538570632741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. 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= 21736 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= 9.39D-15 1.01D-09 XBig12= 3.72D+02 8.70D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 9.03D+01 2.38D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 3.39D-01 5.94D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 2.11D-04 1.12D-03. 71 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 4.46D-08 2.13D-05. 11 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 3.24D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.00D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.608 36.474 127.262 17.992 -9.505 148.205 353.349 90.477 221.773 54.198 -45.547 320.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094.100S 2017-11-17T09:55:24.000+01:00 -18.76691 -18.76437 -18.76120 -14.10691 -14.08983 -10.03038 -10.03011 -9.99752 -9.98051 -9.94573 -9.93258 -9.92858 -9.92481 -9.92246 -9.92200 -9.91751 -9.91742 -9.90481 -1.01026 -0.97149 -0.95688 -0.94668 -0.82370 -0.77983 -0.76470 -0.71842 -0.69807 -0.69205 -0.66805 -0.62210 -0.58684 -0.57501 -0.55208 -0.54601 -0.52058 -0.48666 -0.47445 -0.46088 -0.45374 -0.42903 -0.42392 -0.41703 -0.41396 -0.40750 -0.39568 -0.38932 -0.38659 -0.38410 -0.37421 -0.36686 -0.35908 -0.34494 -0.33874 -0.32990 -0.32671 -0.32319 -0.32237 -0.30794 -0.29966 -0.25811 -0.24846 -0.24323 -0.22307 -0.20575 -0.20229 -0.07914 -0.06861 -0.06079 -0.05393 -0.02081 0.01920 0.05253 0.07089 0.07375 0.08254 0.08605 0.10294 0.11022 0.11413 0.12313 0.12766 0.13349 0.13577 0.14486 0.14818 0.15306 0.16075 0.16398 0.16894 0.18685 0.18983 0.19613 0.20159 0.20577 0.21197 0.22044 0.23200 0.23749 0.24806 0.25161 0.25448 0.25820 0.26096 0.27392 0.28362 0.29483 0.30714 0.31726 0.32584 0.33334 0.33706 0.33784 0.34430 0.35076 0.35591 0.35818 0.36730 0.37283 0.38235 0.38663 0.39659 0.39724 0.40430 0.41322 0.41990 0.43045 0.44222 0.45044 0.46031 0.46147 0.47125 0.47897 0.48924 0.49984 0.50360 0.52301 0.54276 0.55970 0.57343 0.58747 0.60409 0.62448 0.62998 0.63725 0.64650 0.65243 0.68851 0.69820 0.73427 0.75465 0.77091 0.78590 0.79797 0.80489 0.81272 0.82577 0.85822 0.86254 0.88650 0.89350 0.89560 0.90165 0.92727 0.93297 0.94594 0.95041 0.97068 1.00626 1.01148 1.02468 1.03499 1.06699 1.09546 1.11505 1.11836 1.12718 1.15251 1.20529 1.21641 1.26311 1.28844 1.30415 1.34366 1.38483 1.41293 1.45206 1.47918 1.62111 1.68666 1.71917 22.26902 22.37204 22.45694 22.45955 22.53025 22.53643 22.58495 22.61122 22.61252 22.63984 22.65406 22.66367 22.75016 31.42831 31.47470 41.51569 41.53431 41.55323 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 N 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 H -0.220582 -0.222533 -0.207403 -0.200249 -0.332668 -0.360549 -0.385242 0.138878 0.167006 -0.481939 0.480370 0.228887 -0.351067 -0.410402 -0.770938 -0.213470 -0.203274 -0.248859 0.290697 0.255124 0.254098 0.247124 0.244520 0.339959 0.297398 0.232632 0.236621 0.235848 0.258826 0.233614 0.232086 0.235487 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 O O O N N C C C C C C C C C C C C C -0.220582 -0.222533 -0.207403 -0.200249 0.007290 -0.069853 0.123980 0.138878 0.167006 0.009704 0.480370 0.228887 -0.053669 -0.177770 -0.039643 0.020144 0.028812 -0.013371 0.00000 -1.94622854e+00 -4.87407040e-01 -1.13058481e+00 2.10607931e+02 3.64742582e+01 1.27262329e+02 1.79923456e+01 -9.50526527e+00 1.48204766e+02 -45.6276 -11.1463 -0.0005 -0.0004 -0.0003 0.4472 8.4047 21.5758 38.4120 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 -45.5885 20.5224 38.3989 42.7764 55.9285 75.7267 97.3481 113.7149 131.4815 167.2980 201.0125 220.2522 285.5723 300.7315 351.0245 359.8499 390.7172 395.8170 405.2046 464.0265 466.1853 516.6375 556.3064 568.5001 585.5216 613.3639 638.0746 656.0249 692.1552 712.1028 742.5222 762.1434 783.8758 830.4537 836.8277 864.7149 879.7144 907.4281 937.5636 948.4780 970.8374 983.7133 995.0437 1013.7696 1032.0029 1063.9074 1082.0041 1098.5262 1128.4853 1166.4789 1169.9632 1176.9813 1192.7945 1198.6179 1209.9191 1229.5292 1260.3238 1283.2780 1299.2931 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