Gaussian 09 GINC-KIMIK2024 CBGUSER 000036128 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12649999999996 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,11,14,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.3,11.2,12.2/rA:31ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s6;s7;s8s9;s5;s5;s1s3s11;s1s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22236.inp" -scrdir="/scratch/" chk=000036128.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036128 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 13 14 5 6 7 4 13 14 11 12 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 13 26 27 28 29 30 31 1.3428 1.361 1.4627 1.4697 1.4696 1.3824 1.2864 1.3126 1.5396 1.5287 1.0997 1.5294 1.0978 1.092 1.5296 1.0939 1.098 1.5245 1.0977 1.096 1.5244 1.096 1.0977 1.0955 1.0969 1.5099 1.0978 1.0935 1.0951 1.0964 1.0957 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 4 3 2 2 2 11 11 12 2 2 2 8 8 16 2 2 2 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 5 13 13 26 5 5 5 28 28 29 1 1 3 1 1 4 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 6 7 7 13 14 11 12 15 12 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 3 11 11 4 31 31 99.4699 110.4642 110.4763 111.1876 104.4603 105.8955 109.5177 108.3353 110.4992 112.5303 108.3783 107.5693 111.1384 111.1605 112.5342 109.7692 104.0902 107.8705 111.1554 112.392 111.1334 104.3281 109.7115 107.8556 111.3399 109.6327 109.8097 109.3998 109.6161 106.9397 111.3179 109.8033 109.6265 109.6304 109.4129 106.9482 110.4565 110.1107 109.4922 110.0959 109.4944 107.1267 113.6059 110.2646 112.5204 109.5224 103.246 107.3064 112.6236 112.0983 111.0521 109.2478 104.8275 106.5733 116.5984 115.1937 128.2079 113.5759 117.3206 129.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 14 14 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 4 4 3 3 2 2 2 12 12 12 15 15 15 2 2 2 11 11 11 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 26 26 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 3 11 4 31 11 12 15 11 12 15 8 16 17 8 16 17 9 18 19 9 18 19 14 1 11 1 31 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 1 3 1 3 1 3 -0.0049 -179.9474 -0.0083 -179.9868 59.7664 -177.158 -59.5511 -176.7888 -53.7131 63.8937 -178.0125 59.4051 -61.7166 58.9556 -63.6268 175.2515 178.0042 61.489 -59.4945 -58.9709 -175.4861 63.5304 -0.0186 0.015 179.9488 0.0172 179.9926 -178.3239 58.302 -61.4584 61.1203 -62.2538 177.9858 -57.7081 178.9178 59.1575 75.7485 -47.9387 -167.027 -163.0181 73.2947 -45.7936 -43.7175 -167.4048 73.507 -55.804 65.3933 -177.3934 67.5785 -171.2242 -54.0109 -177.1814 -55.9841 61.2292 55.8168 177.4053 -65.3784 177.1776 -61.2339 55.9824 -67.5026 54.086 171.3022 52.3269 174.1375 -68.3281 -69.0064 52.8043 170.3387 174.0288 -64.1605 53.3739 -52.3197 -174.1391 68.3339 -174.0088 64.1718 -53.3552 69.0002 -52.8192 -170.3462 -123.7715 56.2939 0.0072 -179.9274 114.0685 -65.866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6464 LenP2D= 21839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.19D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00263 0.00574 0.00600 0.00644 0.00661 0.00946 0.01495 0.01711 0.02255 0.02559 0.02933 0.03465 0.04066 0.04106 0.04167 0.04394 0.04684 0.04983 0.05076 0.05152 0.05366 0.05411 0.05655 0.05685 0.05949 0.06143 0.06217 0.06555 0.06827 0.07891 0.07972 0.08131 0.08345 0.08926 0.09072 0.09278 0.09490 0.11992 0.12367 0.12981 0.15030 0.15389 0.15882 0.15992 0.16046 0.16208 0.17402 0.18893 0.20831 0.21628 0.21854 0.24594 0.26182 0.27032 0.28312 0.29005 0.29280 0.29907 0.30781 0.31051 0.31781 0.33762 0.33791 0.33921 0.33940 0.33965 0.33984 0.34059 0.34117 0.34132 0.34151 0.34209 0.34251 0.34345 0.34437 0.34530 0.34931 0.35405 0.36181 0.37887 0.39364 0.44790 0.47336 0.52755 0.57988 0.65050 RFO step: Lambda=-1.25405016D-07. 1 2 0.00059172 0.00000021 0.00000026 0.00000023 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 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 D83 D84 D85 D86 D87 2.69935 2.66140 2.82429 2.81595 2.81037 2.74894 2.51835 2.50482 2.96495 2.91286 2.11245 2.91227 2.12026 2.08834 2.91907 2.08243 2.12148 2.91843 2.09223 2.09196 2.91786 2.09247 2.09272 2.09060 2.09740 2.81902 2.08412 2.08625 2.08434 2.08936 2.08746 2.05029 1.78482 1.94646 2.03390 1.92586 1.86722 1.84959 1.88123 1.98999 1.92832 1.90629 1.87233 1.88229 1.94729 1.92737 1.90770 1.90477 1.91375 1.86095 1.93187 1.90766 1.94533 1.90280 1.89880 1.87614 1.92812 1.89981 1.90762 1.91365 1.93326 1.88047 1.94128 1.90322 1.89395 1.93289 1.91147 1.87959 1.91492 1.93230 1.90822 1.93074 1.90945 1.86748 1.96665 1.89933 1.90681 1.91460 1.89913 1.87512 1.95663 1.94218 1.90915 1.89762 1.87174 1.88381 1.94695 2.07787 2.25814 1.97619 2.06286 2.24413 0.00389 3.12469 -0.00402 3.13672 1.39712 -2.76668 -0.64358 -2.65335 -0.53397 1.58914 -2.94879 1.21275 -0.82925 1.04493 -1.07672 -3.11872 3.00451 0.90850 -1.16285 -1.03595 -3.13196 1.07987 -0.00009 -0.00248 -3.12056 0.00269 -3.13794 -2.92818 1.22746 -0.81502 1.18433 -0.94322 -2.98570 -0.85140 -2.97894 1.26176 1.14725 -0.98222 -3.06208 -3.03049 1.12323 -0.95663 -1.00110 -3.13057 1.07276 -0.99826 1.10383 -3.12972 1.13643 -3.04467 -0.99503 -3.11428 -1.01219 1.03744 0.99934 3.13597 -1.10441 3.09826 -1.04830 0.99450 -1.14377 0.99286 3.03567 0.93562 3.07154 -1.15847 -1.15817 0.97775 3.03093 3.05194 -1.09533 0.95785 -0.94335 -3.08020 1.14999 -3.06274 1.08360 -0.96940 1.15004 -0.98681 -3.03980 -2.08659 1.02998 0.03230 -3.13432 2.07907 -1.08755 -0.00014 0.00006 -0.00003 -0.00002 0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00005 -0.00004 0.00004 0.00000 -0.00001 -0.00003 -0.00005 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 -0.00006 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00007 0.00002 -0.00006 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00002 -0.00002 0.00005 0.00007 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00011 0.00010 -0.00013 0.00008 -0.00017 0.00004 -0.00041 0.00019 -0.00012 -0.00014 -0.00007 -0.00020 0.00003 -0.00003 0.00009 0.00003 0.00001 0.00013 -0.00004 0.00005 0.00008 0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00011 0.00003 0.00017 0.00014 -0.00002 -0.00005 -0.00003 0.00021 0.00013 -0.00009 -0.00012 -0.00013 0.00016 0.00002 -0.00001 -0.00004 -0.00011 -0.00003 0.00007 -0.00009 0.00003 0.00002 -0.00003 0.00000 0.00013 -0.00003 -0.00001 -0.00006 0.00002 -0.00005 0.00005 0.00007 -0.00002 0.00003 -0.00008 -0.00005 -0.00003 0.00003 -0.00003 0.00013 -0.00007 -0.00003 -0.00003 0.00004 0.00000 -0.00002 -0.00003 0.00005 0.00007 0.00008 0.00001 -0.00001 -0.00003 -0.00013 0.00016 0.00010 -0.00026 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0.00038 0.00023 -0.00001 0.00014 0.00007 -0.00011 0.00003 -0.00003 -0.00007 0.00007 0.00001 -0.00023 -0.00008 -0.00012 -0.00025 -0.00009 -0.00014 -0.00014 0.00001 -0.00003 0.00005 -0.00005 -0.00004 -0.00011 -0.00020 -0.00019 0.00000 -0.00010 -0.00009 0.00030 0.00015 0.00030 0.00014 0.00028 0.00013 2.69894 2.66159 2.82418 2.81585 2.81037 2.74876 2.51831 2.50479 2.96501 2.91290 2.11246 2.91240 2.12021 2.08840 2.91912 2.08245 2.12141 2.91842 2.09225 2.09198 2.91790 2.09248 2.09273 2.09059 2.09742 2.81911 2.08412 2.08625 2.08434 2.08937 2.08752 2.05027 1.78469 1.94643 2.03389 1.92594 1.86718 1.84955 1.88120 1.99015 1.92846 1.90617 1.87227 1.88219 1.94745 1.92738 1.90770 1.90474 1.91360 1.86095 1.93195 1.90754 1.94533 1.90279 1.89881 1.87617 1.92828 1.89977 1.90759 1.91360 1.93329 1.88039 1.94134 1.90328 1.89391 1.93293 1.91139 1.87952 1.91487 1.93234 1.90821 1.93087 1.90939 1.86743 1.96661 1.89940 1.90687 1.91452 1.89909 1.87517 1.95673 1.94223 1.90918 1.89762 1.87170 1.88365 1.94715 2.07794 2.25787 1.97621 2.06266 2.24432 0.00399 3.12465 -0.00407 3.13669 1.39624 -2.76763 -0.64444 -2.65415 -0.53483 1.58836 -2.94919 1.21226 -0.82974 1.04449 -1.07724 -3.11925 3.00471 0.90874 -1.16257 -1.03572 -3.13169 1.08018 -0.00002 -0.00258 -3.12051 0.00269 -3.13797 -2.92865 1.22708 -0.81553 1.18375 -0.94371 -2.98632 -0.85176 -2.97922 1.26136 1.14783 -0.98175 -3.06147 -3.02993 1.12368 -0.95603 -1.00073 -3.13031 1.07316 -0.99790 1.10420 -3.12949 1.13689 -3.04418 -0.99469 -3.11392 -1.01181 1.03768 0.99934 3.13611 -1.10434 3.09815 -1.04827 0.99447 -1.14383 0.99294 3.03568 0.93539 3.07147 -1.15858 -1.15842 0.97765 3.03079 3.05180 -1.09531 0.95782 -0.94330 -3.08025 1.14995 -3.06284 1.08339 -0.96959 1.15004 -0.98690 -3.03989 -2.08629 1.03012 0.03260 -3.13417 2.07935 -1.08742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000020 0.002951 0.000592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.370523e-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 1 1 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 13 14 5 6 7 4 13 14 11 12 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 13 26 27 28 29 30 31 1.4284 1.4084 1.4945 1.4901 1.4872 1.4547 1.3327 1.3255 1.569 1.5414 1.1179 1.5411 1.122 1.1051 1.5447 1.102 1.1226 1.5444 1.1072 1.107 1.5441 1.1073 1.1074 1.1063 1.1099 1.4918 1.1029 1.104 1.103 1.1056 1.1046 1.085 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 13 5 5 6 4 3 2 2 2 11 11 12 2 2 2 8 8 16 2 2 2 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 5 5 5 13 13 26 5 5 5 28 28 29 1 1 3 1 1 4 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 6 7 7 13 14 11 12 15 12 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 3 11 11 4 31 31 102.2625 111.5237 116.5338 110.3435 106.9838 105.9738 107.7863 114.018 110.4848 109.2223 107.2768 107.8474 111.5713 110.4301 109.3033 109.135 109.65 106.6249 110.6878 109.3007 111.4591 109.0225 108.793 107.4949 110.4729 108.8513 109.2985 109.644 110.7675 107.7429 111.227 109.0462 108.5152 110.7465 109.5189 107.6927 109.7167 110.7128 109.3331 110.623 109.4034 106.9986 112.6809 108.8237 109.252 109.6985 108.8123 107.4365 112.1068 111.2785 109.3864 108.7258 107.2431 107.9341 111.5522 119.0532 129.3816 113.2273 118.1932 128.5794 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 13 4 4 3 3 2 2 2 12 12 12 15 15 15 2 2 2 11 11 11 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 26 26 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 3 11 4 31 11 12 15 11 12 15 8 16 17 8 16 17 9 18 19 9 18 19 14 1 11 1 31 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 1 3 1 3 1 0.2229 179.0315 -0.2302 179.7211 80.049 -158.5191 -36.8742 -152.026 -30.5941 91.0508 -168.9532 69.4857 -47.5126 59.8698 -61.6913 -178.6896 172.1459 52.0533 -66.6263 -59.3557 -179.4483 61.8722 -0.005 -0.1422 -178.7947 0.1544 -179.7908 -167.7721 70.3285 -46.6972 67.857 -54.0424 -171.0681 -48.7815 -170.6808 72.2934 65.7324 -56.277 -175.444 -173.6345 64.3561 -54.8109 -57.3589 -179.3683 61.4647 -57.196 63.2449 -179.3197 65.1125 -174.4466 -57.0112 -178.4352 -57.9942 59.4411 57.258 179.6778 -63.278 177.5169 -60.0633 56.9809 -65.533 56.8868 173.931 53.6071 175.9863 -66.3752 -66.3583 56.0209 173.6593 174.8632 -62.7576 54.8808 -54.0498 -176.4824 65.8897 -175.482 62.0854 -55.5425 65.8927 -56.5399 -174.1678 -119.5529 59.0134 1.8505 -179.5831 119.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,14,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.3,11.2,12.2/rA:31ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s6;s7;s8s9;s5;s5;s1s3s11;s1s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723223 0.000000 2.237097 4.515116 0.000000 2.237047 5.753736 1.382445 0.000000 3.556970 1.462708 3.157211 4.361580 0.000000 5.268990 1.469716 4.828986 6.148620 2.408898 0.000000 5.889749 1.469579 5.479635 6.712120 2.408962 2.425072 0.000000 6.617941 2.473966 6.348889 7.653404 3.772907 1.529443 2.900215 0.000000 7.138108 2.474205 6.872962 8.127812 3.773201 2.900718 1.529562 2.504390 0.000000 7.560476 2.922585 7.147297 8.476859 4.291430 2.521921 2.521607 1.524457 1.524359 0.000000 2.410210 2.452505 2.517399 3.599703 1.539631 2.862586 3.767847 4.248312 4.924286 5.186447 0.000000 3.709985 2.425554 3.671455 4.572250 1.528715 3.745948 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85914 0.97037 0.85714 1.04977 1.19638 1.20708 0.13197 0.42780 0.32153 1.15939 0.83079 0.83133 0.77764 0.90651 0.90780 1.21091 0.05536 0.01932 0.36337 1.15996 0.82998 0.91125 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0.24700 0.52004 0.29819 0.51663 0.27333 0.51890 0.28514 0.51886 0.28455 0.51658 0.27429 0.52056 0.26089 0.51870 0.28553 0.50936 0.24085 0.51542 0.23991 0.51629 0.24507 0.51159 0.25387 0.51654 0.24647 0.50897 0.21011 -1.8651 -0.1134 2.3331 2.9892 -85.2669 -81.6111 -91.2568 -0.8207 14.1393 1.1338 0.7780 4.4339 -5.2119 -0.8207 14.1393 1.1338 34.0697 6.0568 7.1452 9.5274 -4.4242 56.5935 -4.6266 0.2249 0.5894 0.3059 -4221.4539 -592.4591 -295.2779 -9.8674 255.8445 18.5445 0.6346 10.3528 0.3922 -818.1507 -827.0580 -149.4741 3.1211 -1.8578 -0.8784 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 0 178.12649999999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,14,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.3,11.2,12.2/rA:31ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s6;s7;s8s9;s5;s5;s1s3s11;s1s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876723 0.000000 2.283630 4.511775 0.000000 2.283161 5.844420 1.454678 0.000000 3.636568 1.494548 3.206000 4.463110 0.000000 5.610779 1.490139 4.771220 6.210321 2.467460 0.000000 6.006726 1.487181 5.714255 6.987827 2.535986 2.443986 0.000000 6.874203 2.506820 6.224515 7.652519 3.832057 1.541105 2.935351 0.000000 7.210043 2.494183 6.995854 8.315958 3.872657 2.913661 1.544705 2.525507 0.000000 7.773733 2.958638 7.216798 8.629859 4.402023 2.534752 2.548997 1.544366 1.544064 0.000000 2.517017 2.475474 2.554214 3.712755 1.568982 3.129049 3.804400 4.361984 4.881092 5.286391 0.000000 3.707360 2.546566 3.802032 4.721617 1.541421 3.828584 2.879419 5.046699 4.342114 5.268642 2.535776 0.000000 1.428435 3.809490 1.332653 2.241556 2.547955 4.348130 5.047627 5.701449 6.266561 6.656231 1.491759 3.087747 0.000000 1.408355 5.950932 2.221322 1.325494 4.590931 6.545790 7.070201 7.908275 8.361069 8.845968 3.632573 4.624088 2.208718 0.000000 3.961655 2.156995 2.846751 4.175090 1.117858 2.571499 3.069378 4.089253 4.425815 4.704710 2.180158 2.163742 2.688715 4.619225 0.000000 6.087838 2.155598 4.892267 6.333793 2.814141 1.121994 2.722793 2.183452 3.327725 2.814948 3.751180 4.066049 4.739453 6.854111 2.492677 0.000000 5.109190 2.128497 4.171751 5.600870 2.615362 1.105103 3.401283 2.177535 3.921663 3.493352 2.733232 4.137209 3.816480 5.976342 2.630723 1.785949 0.000000 5.846701 2.123537 5.892285 7.027438 2.739520 3.399159 1.101973 3.930648 2.170276 3.495579 3.952093 2.488606 5.105228 6.948277 3.451860 3.727777 4.232445 0.000000 6.477554 2.166473 5.857639 7.134658 2.890163 2.739355 1.122639 3.357011 2.182600 2.830599 4.360980 3.164296 5.421376 7.384405 3.034671 2.536538 3.739360 1.794010 0.000000 6.729546 2.774395 6.396526 7.766426 4.079669 2.168740 3.355597 1.107160 2.815279 2.181856 4.287284 5.258368 5.698343 7.866136 4.557807 3.093524 2.485974 4.168523 4.049574 0.000000 7.533292 3.454521 6.649505 8.089155 4.629697 2.174430 3.929512 1.107019 3.496002 2.196122 5.064644 5.949318 6.289421 8.468731 4.688770 2.486705 2.502202 4.971162 4.161688 1.788384 0.000000 8.060427 3.443172 7.867094 9.154744 4.693403 3.911737 2.174518 3.496534 1.107286 2.195791 5.828100 4.904257 7.161379 9.193047 5.196259 4.136238 4.963380 2.494746 2.480351 3.838426 4.354824 0.000000 7.081362 2.754885 7.177203 8.444668 4.112499 3.328314 2.167703 2.809476 1.107420 2.180172 4.831235 4.544395 6.282826 8.335756 4.869958 4.018263 4.157792 2.466430 3.090387 2.646361 3.835527 1.788238 0.000000 8.684291 3.952344 8.218689 9.630398 5.428867 3.501412 3.512347 2.194882 2.193476 1.106296 6.197671 6.269832 7.609825 9.803821 5.784360 3.834738 4.343531 4.338558 3.844851 2.505618 2.565533 2.559398 2.505388 0.000000 8.205184 3.393011 7.388569 8.812780 4.675907 2.824177 2.837051 2.179876 2.180521 1.109894 5.748548 5.507693 7.001087 9.164930 4.743582 2.645158 3.825446 3.834597 2.661663 3.093792 2.496184 2.500928 3.093640 1.781484 0.000000 2.566084 2.790285 3.408388 4.327498 2.189672 3.697580 3.956342 4.680591 4.889806 5.497444 1.102869 2.709245 2.133254 3.910641 3.085682 4.486951 3.422891 3.890240 4.719590 4.384674 5.500074 5.807598 4.610318 6.310115 6.117426 0.000000 3.221853 2.605153 2.899422 4.149324 2.196080 2.735909 4.080463 3.839505 4.915963 5.015868 1.103995 3.486815 2.122803 4.222461 2.584398 3.462119 2.023218 4.468972 4.645041 3.701805 4.381825 5.956877 4.849591 5.855298 5.515169 1.778990 0.000000 4.721965 2.887823 4.551177 5.469407 2.207309 4.092827 2.708971 5.244213 4.211854 5.191367 3.516314 1.102984 4.047261 5.504349 2.507876 4.096087 4.613151 2.261297 2.663109 5.624633 6.130375 4.563289 4.620078 6.206702 5.252509 3.764964 4.364066 0.000000 3.875509 2.805510 4.513882 5.335248 2.198952 4.250573 2.997915 5.243193 4.250608 5.380108 2.825414 1.105644 3.546459 4.980738 3.099763 4.700416 4.588471 2.318600 3.571497 5.259917 6.244613 4.773994 4.210251 6.273545 5.793597 2.544241 3.779182 1.795004 0.000000 3.082582 3.481049 3.266198 3.922165 2.174072 4.620469 3.961828 5.952212 5.436989 6.298289 2.716679 1.104638 2.689838 3.787013 2.494860 4.790607 4.736333 3.577635 4.145764 6.150678 6.786692 6.001772 5.621575 7.317502 6.497243 2.957176 3.765479 1.777394 1.787408 0.000000 2.145795 6.919574 3.289237 2.174330 5.566820 7.583705 7.991927 8.918459 9.279186 9.836287 4.591891 5.434380 3.237275 1.084969 5.653316 7.919756 7.020276 7.778694 8.335195 8.821936 9.503594 10.086201 9.196883 10.778809 10.185782 4.707497 5.200615 6.301134 5.675551 4.533809 0.000000 1.9568321 0.2872028 0.2692532 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6432 LenP2D= 21642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.39D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -629.554229651575 -629.635247045182 -0.081017393607 -629.740039800101 -0.104792754919 -627.616096150407 2.123943649694 -629.569653301844 -1.953557151438 -629.793553286346 -0.223899984501 -629.817801795068 -0.024248508722 -629.819641923806 -0.001840128738 -629.819715214495 -0.000073290689 -629.819720875556 -0.000005661060 -629.819611636835 0.000109238720 -629.819611699524 -0.000000062689 -629.819611950425 -0.000000250901 -629.819612015341 -0.000000064916 -629.819612025917 -0.000000010576 -629.819612025999 -0.000000000082 -629.819612026008 -0.000000000009 -629.819612025991 0.000000000017 -629.819612026 18 6.280049467490e+02 -3.312297102979e+03 1.131671097059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.33796814e-01 -4.46183949e-02 9.17924447e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013132608 -0.004034465 0.030579867 -0.000076254 0.005038156 0.006321280 -0.011949056 0.004153922 -0.043598815 0.048502539 -0.006761632 -0.013208272 0.005689107 -0.007661764 0.007538472 -0.016838010 0.007925784 0.010983569 -0.017780531 -0.003641815 0.011974796 -0.004889811 0.000409416 -0.001971942 -0.004504682 0.002998516 -0.001845635 -0.005054429 0.001093549 0.000830061 0.019068379 0.000993296 -0.005314416 0.016089721 -0.006492641 0.000547342 -0.114934473 0.009611887 0.024252061 0.060254001 -0.009147049 0.010627890 0.003517406 0.002853047 -0.013177960 0.001176815 0.001726682 -0.014625761 0.010176035 -0.000325185 0.001892499 0.008901813 -0.002372648 0.001138029 0.000675839 -0.000265097 -0.015023467 0.001761106 -0.000773412 0.006201940 -0.000047216 0.007360108 -0.002339607 -0.003136747 -0.006374555 -0.003193386 0.001793915 -0.000834426 0.006243704 -0.007275842 0.001694334 0.001444609 -0.000773987 0.000649932 -0.008158001 -0.000477918 -0.002056599 0.003580117 -0.008521542 0.005149552 -0.002221323 -0.003196131 -0.001832513 -0.002093238 -0.004145879 0.000986847 0.004723600 0.007822391 0.000440710 -0.001037657 0.005040835 -0.000511937 -0.001070353 0.114934473 0.016989040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.847006997537 -629.847034668462 -0.000027670925 -629.847032692407 0.000001976055 -629.847035415442 -0.000002723036 -629.847035445144 -0.000000029702 -629.847035488211 -0.000000043067 -629.847035489992 -0.000000001781 -629.847035490284 -0.000000000292 -629.847035490300 -0.000000000016 -629.847035490 9 6.268159506830e+02 -3.275195333872e+03 1.114007029379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.858722 -14.044075 -14.038319 -13.990120 -10.007110 -10.000616 -9.941521 -9.923295 -9.917338 -9.917118 -9.893098 -9.891202 -9.890966 -9.890798 -1.067854 -0.906341 -0.843480 -0.789887 -0.733469 -0.695898 -0.680488 -0.649950 -0.602692 -0.586661 -0.559108 -0.546212 -0.518270 -0.490783 -0.471185 -0.458098 -0.440918 -0.424202 -0.411791 -0.398474 -0.395517 -0.388990 -0.377208 -0.371022 -0.365003 -0.354668 -0.335595 -0.326896 -0.319806 -0.311085 -0.306188 -0.300290 -0.282132 -0.275684 -0.270147 -0.269325 -0.255122 -0.236049 -0.166192 -0.066434 -0.033189 0.050031 0.053529 0.084111 0.087976 0.090100 0.100081 0.104390 0.107232 0.112922 0.116095 0.133805 0.135240 0.139188 0.140946 0.148723 0.160510 0.163816 0.168086 0.177979 0.184482 0.189528 0.195532 0.202604 0.205973 0.210118 0.216003 0.226594 0.231756 0.240343 0.242681 0.255017 0.259862 0.273670 0.286849 0.288604 0.298100 0.302871 0.311071 0.312569 0.320970 0.347265 0.353838 0.365547 0.373752 0.375637 0.385319 0.397699 0.400917 0.415991 0.427187 0.436763 0.443720 0.450928 0.475550 0.484299 0.489119 0.496306 0.505602 0.508211 0.528814 0.539575 0.548056 0.564868 0.582241 0.619919 0.645288 0.709854 0.714984 0.736106 0.750047 0.768678 0.823639 0.828946 0.833178 0.867922 0.881997 0.900518 0.942456 0.954248 0.964777 0.988232 0.993488 1.025435 1.047341 1.053033 1.088294 1.103599 1.110200 1.130697 1.136503 1.143131 1.146870 1.163112 1.179676 1.202315 1.219373 1.239026 1.311217 1.338359 1.379724 1.390646 1.422091 1.482988 1.607735 1.681162 22.408579 22.419672 22.490864 22.565365 22.586996 22.611920 22.638161 22.659817 22.675823 22.678817 31.425369 31.486459 31.563205 41.461481 29.115080 22.047933 22.046920 22.049087 15.954055 15.953647 15.960281 15.955410 15.957975 15.958526 15.956001 15.958773 15.957431 15.957522 2.306119 2.375045 1.668866 1.990377 1.454425 1.575464 1.414789 1.522886 1.795616 1.551001 1.466133 1.751402 1.506235 1.173929 1.501393 1.159933 1.299792 1.271207 1.251147 1.183402 1.608419 1.431040 1.153965 1.248918 1.271010 1.201015 1.301214 1.238474 1.273235 1.254916 1.947530 1.156304 1.116769 1.370682 1.612015 1.739462 1.537578 2.227200 1.670427 2.075948 2.065946 2.395473 2.054661 1.203635 1.148921 1.392946 1.190405 1.131260 1.507509 1.357857 0.927861 1.282991 1.126741 1.236048 1.207740 1.119688 1.150843 1.572161 1.413630 1.513149 1.326405 1.408993 1.338712 1.472255 1.522766 1.474738 1.363881 1.277357 1.397195 1.850630 1.364950 1.710034 1.414476 1.469605 1.327016 1.433392 1.528106 1.725466 1.517455 1.543362 1.614482 1.688180 1.779919 1.735036 2.029945 1.985181 2.179319 2.056920 2.262478 2.215594 2.303626 2.012581 2.451683 1.865767 2.314555 2.527236 2.672933 2.241116 2.415927 1.898413 2.115765 2.030325 2.083160 2.001711 1.963915 2.074478 2.099081 2.371031 2.126416 2.339604 2.182693 2.386587 2.442592 2.635853 2.520259 2.544906 2.883952 2.858962 3.013726 2.922204 2.757196 2.914545 3.044938 2.826010 2.871032 2.932304 2.920040 2.610217 2.601110 2.666712 2.657127 2.751865 2.708927 2.755226 2.765158 2.694864 2.659713 2.756584 3.772554 2.857882 2.770923 3.091081 3.623627 3.046942 3.997234 5.319190 57.410206 57.401316 57.409364 57.412026 57.412477 57.394047 57.383652 57.392402 57.371164 57.388398 80.079934 80.059251 80.071372 105.846030 6.268159506830D+02 PT2084.800S Fri May 5 05:55:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.153566 -0.062417 -0.083814 -0.080238 0.039898 -0.360570 -0.369028 -0.425656 -0.421825 -0.411759 -0.526462 -0.807362 0.128190 -0.207262 0.223307 0.186499 0.208682 0.230026 0.181768 0.210044 0.195965 0.196589 0.209130 0.218549 0.195775 0.249795 0.244663 0.238636 0.234537 0.236987 0.280921 0.00000 -10.00062 -9.94152 -9.92330 -9.91734 -9.91712 -9.89310 -9.89120 -9.89097 -9.89080 -1.06785 -0.90634 -0.84348 -0.78989 -0.73347 -0.69590 -0.68049 -0.64995 -0.60269 -0.58666 -0.55911 -0.54621 -0.51827 -0.49078 -0.47118 -0.45810 -0.44092 -0.42420 -0.41179 -0.39847 -0.39552 -0.38899 -0.37721 -0.37102 -0.36500 -0.35467 -0.33560 -0.32690 -0.31981 -0.31109 -0.30619 -0.30029 -0.28213 -0.27568 -0.27015 -0.26932 -0.25512 -0.23605 -0.16619 -0.06643 -0.03319 0.05003 0.05353 0.08411 0.08798 0.09010 0.10008 0.10439 0.10723 0.11292 0.11610 0.13380 0.13524 0.13919 0.14095 0.14872 0.16051 0.16382 0.16809 0.17798 0.18448 0.18953 0.19553 0.20260 0.20597 0.21012 0.21600 0.22659 0.23176 0.24034 0.24268 0.25502 0.25986 0.27367 0.28685 0.28860 0.29810 0.30287 0.31107 0.31257 0.32097 0.34726 0.35384 0.36555 0.37375 0.37564 0.38532 0.39770 0.40092 0.41599 0.42719 0.43676 0.44372 0.45093 0.47555 0.48430 0.48912 0.49631 0.50560 0.50821 0.52881 0.53958 0.54806 0.56487 0.58224 0.61992 0.64529 0.70985 0.71498 0.73611 0.75005 0.76868 0.82364 0.82895 0.83318 0.86792 0.88200 0.90052 0.94246 0.95425 0.96478 0.98823 0.99349 1.02543 1.04734 1.05303 1.08829 1.10360 1.11020 1.13070 1.13650 1.14313 1.14687 1.16311 1.17968 1.20232 1.21937 1.23903 1.31122 1.33836 1.37972 1.39065 1.42209 1.48299 1.60774 1.68116 22.40858 22.41967 22.49086 22.56536 22.58700 22.61192 22.63816 22.65982 22.67582 22.67882 31.42537 31.48646 31.56320 41.46148 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 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13250 0.85912 0.96860 0.89023 1.00503 1.19520 1.19665 0.16357 0.43586 0.37729 1.15939 0.83087 0.82562 0.78509 0.88871 0.90756 1.21220 0.05994 0.04857 0.38670 1.16014 0.82987 0.91735 0.82859 0.83343 0.91875 1.05528 0.06059 0.28520 0.24421 1.16019 0.82991 0.92437 0.81072 0.89586 0.87239 1.02667 0.12501 0.25543 0.19049 1.17442 0.81413 0.73371 0.55682 0.78724 0.87607 0.90409 -0.00596 0.00036 0.14132 1.17434 0.81417 0.73116 0.63362 0.90484 0.82865 0.89366 0.10613 0.09731 0.18681 1.17434 0.81422 0.73105 0.63531 0.84585 0.86419 0.91683 0.05101 0.12552 0.21411 1.17429 0.81423 0.72397 0.62213 0.85487 0.89081 0.91472 0.05372 0.15241 0.19330 1.17429 0.81422 0.72350 0.62592 0.86990 0.88221 0.90637 0.08681 0.12653 0.18127 1.17430 0.81428 0.72419 0.61318 0.89032 0.85844 0.90596 0.17138 0.06700 0.18306 1.17425 0.81410 0.72761 0.65886 0.83014 0.93635 0.92235 0.07511 0.19361 0.16348 1.17422 0.81429 0.72249 0.71930 0.92364 0.86913 0.92435 0.24837 0.14316 0.23465 1.17460 0.81382 0.80015 0.32057 0.88816 0.79499 0.79610 -0.08139 0.22192 0.08174 1.17452 0.81403 0.80424 0.40729 0.84818 0.84401 0.83815 0.11562 0.19019 0.10881 0.51356 0.25824 0.51026 0.30567 0.52001 0.27332 0.52016 0.25144 0.51108 0.31903 0.51213 0.28309 0.51375 0.29265 0.51379 0.29321 0.51190 0.28559 0.51556 0.26847 0.51296 0.29627 0.50688 0.24301 0.50869 0.24357 0.51243 0.24973 0.50937 0.27137 0.51118 0.24882 0.50409 0.21745 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.224051 -0.104666 -0.133413 -0.091040 0.017806 -0.370678 -0.372433 -0.394446 -0.391013 -0.402124 -0.495867 -0.773598 0.189336 -0.145060 0.228195 0.184061 0.206662 0.228397 0.169882 0.204786 0.193602 0.192998 0.202507 0.215966 0.190774 0.250109 0.247744 0.237839 0.219264 0.240000 0.278460 0.00000 -8.24534795e-01 -5.88921868e-01 7.97562245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0958 -1.4969 2.0272 3.2776 -84.1454 -83.8504 -89.8830 -5.7928 12.2113 2.8425 1.8142 2.1092 -3.9234 -5.7928 12.2113 2.8425 43.5428 -4.9407 -5.1707 3.4281 -27.5584 47.3991 -2.5496 -4.5139 0.1148 8.3921 -4271.1327 -629.8583 -301.2237 -133.0488 193.2631 -7.9223 25.0628 -51.6144 26.6864 -868.9318 -849.5612 -157.0798 33.0707 -11.4397 -12.2821 0 -629.8470355 8.965E-9 3.688E-5 1.3487949,1.568153,-2.9169478,-4.3068195,9.0788133,2.1133473 C01 [X(C10H17N3O1)] -0.8245348 -0.5889219 0.7975622 @ -0.000169195 0.000022931 0.000006150 0.000048154 0.000001547 -0.000008876 -0.000009724 0.000008165 0.000029818 -0.000045632 -0.000001742 -0.000006589 -0.000076983 -0.000004212 -0.000028821 0.000028944 -0.000031998 0.000004557 -0.000015313 -0.000009198 -0.000029852 -0.000026023 -0.000002717 -0.000015053 0.000003801 -0.000013367 -0.000025249 -0.000024699 0.000023750 0.000039165 -0.000035627 0.000018665 0.000002196 -0.000005621 0.000020377 -0.000020749 0.000227720 -0.000074371 0.000054324 0.000043758 0.000027684 -0.000082918 0.000011583 -0.000005901 0.000000588 0.000004255 0.000007190 0.000020459 0.000029623 0.000010994 0.000011117 0.000005194 0.000000800 0.000004834 0.000004262 0.000008271 0.000021605 -0.000001071 0.000005092 0.000002838 -0.000001026 0.000011808 0.000004447 -0.000009148 -0.000000752 0.000004349 -0.000001769 -0.000001331 -0.000002185 -0.000005995 0.000006174 -0.000005148 -0.000001419 0.000002815 -0.000003131 0.000011671 0.000001630 0.000004364 -0.000011096 0.000006603 -0.000002566 0.000008931 -0.000004641 -0.000002372 0.000010876 -0.000013504 -0.000002243 0.000021357 -0.000012292 0.000006255 -0.000019786 -0.000008470 0.000018686 178.12649999999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,14,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.3,11.2,12.2/rA:31ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s6;s7;s8s9;s5;s5;s1s3s11;s1s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036128 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H17N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,11,14,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.3,11.2,12.2/rA:31ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s6;s7;s8s9;s5;s5;s1s3s11;s1s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22925.inp" -scrdir="/scratch/" chk=000036128-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 000036128 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000334 0.000095 0.145471 0.030460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.062616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.5253358845 174 404 174 53 53 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 31 31 31 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 0 178.12649999999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,14,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.3,11.2,12.2/rA:31ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s6;s7;s8s9;s5;s5;s1s3s11;s1s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876724 0.000000 2.283630 4.511774 0.000000 2.283161 5.844419 1.454677 0.000000 3.636569 1.494548 3.205999 4.463109 0.000000 5.610780 1.490140 4.771220 6.210321 2.467461 0.000000 6.006726 1.487181 5.714255 6.987826 2.535986 2.443986 0.000000 6.874203 2.506820 6.224515 7.652519 3.832057 1.541104 2.935351 0.000000 7.210043 2.494183 6.995854 8.315957 3.872657 2.913661 1.544705 2.525507 0.000000 7.773734 2.958638 7.216798 8.629859 4.402024 2.534752 2.548997 1.544366 1.544064 0.000000 2.517017 2.475474 2.554214 3.712754 1.568982 3.129049 3.804399 4.361984 4.881092 5.286392 0.000000 3.707361 2.546566 3.802032 4.721617 1.541422 3.828585 2.879419 5.046699 4.342115 5.268643 2.535776 0.000000 1.428435 3.809490 1.332653 2.241555 2.547954 4.348130 5.047627 5.701450 6.266562 6.656232 1.491759 3.087747 0.000000 1.408355 5.950932 2.221322 1.325493 4.590930 6.545790 7.070201 7.908275 8.361069 8.845968 3.632572 4.624088 2.208718 0.000000 3.961656 2.156994 2.846752 4.175090 1.117858 2.571500 3.069378 4.089253 4.425815 4.704710 2.180158 2.163742 2.688715 4.619225 0.000000 6.087839 2.155598 4.892267 6.333792 2.814141 1.121994 2.722793 2.183452 3.327725 2.814948 3.751180 4.066049 4.739452 6.854110 2.492677 0.000000 5.109191 2.128496 4.171751 5.600870 2.615362 1.105102 3.401282 2.177535 3.921663 3.493353 2.733232 4.137209 3.816480 5.976342 2.630723 1.785949 0.000000 5.846701 2.123538 5.892285 7.027438 2.739520 3.399159 1.101974 3.930649 2.170277 3.495579 3.952093 2.488606 5.105228 6.948277 3.451860 3.727778 4.232445 0.000000 6.477554 2.166473 5.857639 7.134658 2.890163 2.739355 1.122639 3.357011 2.182599 2.830599 4.360980 3.164297 5.421376 7.384405 3.034670 2.536538 3.739360 1.794010 0.000000 6.729546 2.774396 6.396526 7.766425 4.079670 2.168740 3.355597 1.107160 2.815280 2.181856 4.287285 5.258369 5.698344 7.866135 4.557807 3.093524 2.485974 4.168523 4.049574 0.000000 7.533294 3.454521 6.649506 8.089155 4.629697 2.174430 3.929512 1.107019 3.496001 2.196123 5.064645 5.949318 6.289421 8.468731 4.688771 2.486706 2.502202 4.971162 4.161688 1.788384 0.000000 8.060428 3.443173 7.867094 9.154743 4.693404 3.911737 2.174518 3.496534 1.107286 2.195790 5.828100 4.904257 7.161379 9.193047 5.196259 4.136238 4.963380 2.494746 2.480350 3.838427 4.354824 0.000000 7.081363 2.754885 7.177203 8.444668 4.112500 3.328314 2.167703 2.809476 1.107420 2.180172 4.831235 4.544395 6.282827 8.335756 4.869958 4.018263 4.157792 2.466430 3.090386 2.646362 3.835527 1.788237 0.000000 8.684292 3.952344 8.218689 9.630397 5.428867 3.501411 3.512346 2.194882 2.193475 1.106295 6.197671 6.269832 7.609825 9.803820 5.784359 3.834738 4.343530 4.338558 3.844850 2.505617 2.565532 2.559398 2.505388 0.000000 8.205185 3.393011 7.388568 8.812779 4.675907 2.824176 2.837051 2.179876 2.180520 1.109894 5.748549 5.507693 7.001087 9.164929 4.743582 2.645158 3.825446 3.834597 2.661663 3.093792 2.496183 2.500928 3.093639 1.781484 0.000000 2.566083 2.790285 3.408387 4.327497 2.189672 3.697581 3.956342 4.680591 4.889807 5.497445 1.102868 2.709245 2.133254 3.910640 3.085682 4.486951 3.422891 3.890240 4.719590 4.384674 5.500075 5.807599 4.610319 6.310116 6.117426 0.000000 3.221853 2.605153 2.899421 4.149323 2.196080 2.735910 4.080463 3.839504 4.915963 5.015869 1.103996 3.486815 2.122803 4.222461 2.584398 3.462119 2.023217 4.468972 4.645041 3.701805 4.381826 5.956877 4.849592 5.855298 5.515169 1.778991 0.000000 4.721965 2.887823 4.551177 5.469406 2.207309 4.092827 2.708971 5.244213 4.211854 5.191367 3.516314 1.102983 4.047261 5.504348 2.507876 4.096086 4.613150 2.261297 2.663110 5.624633 6.130375 4.563289 4.620077 6.206701 5.252508 3.764964 4.364066 0.000000 3.875510 2.805509 4.513882 5.335248 2.198951 4.250573 2.997914 5.243192 4.250608 5.380107 2.825413 1.105644 3.546459 4.980738 3.099762 4.700415 4.588470 2.318600 3.571497 5.259917 6.244612 4.773994 4.210251 6.273544 5.793596 2.544241 3.779182 1.795004 0.000000 3.082582 3.481049 3.266198 3.922164 2.174073 4.620470 3.961828 5.952213 5.436989 6.298289 2.716678 1.104637 2.689838 3.787013 2.494860 4.790607 4.736333 3.577635 4.145764 6.150679 6.786692 6.001773 5.621575 7.317501 6.497243 2.957176 3.765480 1.777394 1.787408 0.000000 2.145794 6.919574 3.289237 2.174330 5.566819 7.583705 7.991927 8.918459 9.279185 9.836287 4.591890 5.434380 3.237274 1.084969 5.653316 7.919755 7.020276 7.778693 8.335195 8.821936 9.503595 10.086201 9.196882 10.778808 10.185782 4.707496 5.200615 6.301134 5.675551 4.533808 0.000000 C10H17N3O 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 0 178.12649999999996 AuxInfo=1/0/N:12,10,8,9,6,7,11,14,5,13,4,3,2,1/E:(3,4)(5,6)/CRV:8.3,10.3,11.2,12.2/rA:31ONN2N2CCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s2;s6;s7;s8s9;s5;s5;s1s3s11;s1s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9568321 0.2872028 0.2692532 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= 7021 NPrTT= 35325 LenC2= 6432 LenP2D= 21642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.39D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 171 171 172 172 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -629.602578738463 -629.630446749976 -0.027868011513 -629.669775869202 -0.039329119226 -629.539177028521 0.130598840681 -629.832789403559 -0.293612375038 -629.829267269492 0.003522134067 -629.840442717849 -0.011175448357 -629.846874540027 -0.006431822178 -629.846946299357 -0.000071759330 -629.846954108929 -0.000007809572 -629.846957015917 -0.000002906988 -629.846935705018 0.000021310899 -629.846935724135 -0.000000019117 -629.846935890661 -0.000000166526 -629.846935942537 -0.000000051876 -629.846935959322 -0.000000016785 -629.846935960966 -0.000000001645 -629.846935961003 -0.000000000036 -629.846935961025 -0.000000000022 -629.846935961 19 6.268164116309e+02 -3.275195938024e+03 1.114007254547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596644. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.68D-15 1.04D-09 XBig12= 1.80D+02 6.42D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.68D-15 1.04D-09 XBig12= 3.78D+01 2.00D+00. 93 vectors produced by pass 2 Test12= 6.68D-15 1.04D-09 XBig12= 1.75D-01 7.55D-02. 93 vectors produced by pass 3 Test12= 6.68D-15 1.04D-09 XBig12= 5.87D-05 1.03D-03. 49 vectors produced by pass 4 Test12= 6.68D-15 1.04D-09 XBig12= 8.84D-09 2.59D-05. 6 vectors produced by pass 5 Test12= 6.68D-15 1.04D-09 XBig12= 8.65D-13 1.47D-07. 2 vectors produced by pass 6 Test12= 6.68D-15 1.04D-09 XBig12= 2.85D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.58D-15 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.309 -2.822 109.458 1.094 4.787 102.060 244.556 -4.137 182.888 3.807 27.096 207.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1575.200S Fri May 5 06:02:25 2017 -18.85872 -14.04408 -14.03832 -13.99011 -10.00711 -10.00062 -9.94152 -9.92330 -9.91733 -9.91710 -9.89309 -9.89119 -9.89096 -9.89079 -1.06785 -0.90634 -0.84347 -0.78989 -0.73346 -0.69590 -0.68048 -0.64995 -0.60269 -0.58666 -0.55910 -0.54621 -0.51827 -0.49078 -0.47118 -0.45808 -0.44092 -0.42419 -0.41178 -0.39847 -0.39551 -0.38899 -0.37721 -0.37102 -0.36500 -0.35467 -0.33559 -0.32690 -0.31981 -0.31109 -0.30619 -0.30029 -0.28213 -0.27568 -0.27015 -0.26933 -0.25512 -0.23605 -0.16620 -0.06644 -0.03319 0.05003 0.05353 0.08412 0.08799 0.09012 0.10008 0.10439 0.10724 0.11293 0.11610 0.13380 0.13524 0.13919 0.14094 0.14873 0.16050 0.16382 0.16809 0.17798 0.18448 0.18954 0.19554 0.20261 0.20598 0.21013 0.21601 0.22660 0.23177 0.24035 0.24269 0.25502 0.25988 0.27367 0.28685 0.28861 0.29812 0.30287 0.31108 0.31259 0.32102 0.34728 0.35386 0.36555 0.37377 0.37566 0.38532 0.39771 0.40094 0.41602 0.42720 0.43679 0.44373 0.45093 0.47557 0.48430 0.48912 0.49632 0.50560 0.50822 0.52883 0.53959 0.54806 0.56491 0.58225 0.61991 0.64532 0.70984 0.71498 0.73611 0.75008 0.76868 0.82365 0.82898 0.83322 0.86792 0.88201 0.90053 0.94247 0.95424 0.96478 0.98825 0.99349 1.02543 1.04734 1.05306 1.08830 1.10360 1.11020 1.13070 1.13651 1.14315 1.14688 1.16311 1.17968 1.20232 1.21938 1.23902 1.31122 1.33834 1.37970 1.39065 1.42210 1.48298 1.60773 1.68116 22.40858 22.41967 22.49087 22.56537 22.58701 22.61193 22.63817 22.65982 22.67583 22.67883 31.42536 31.48646 31.56322 41.46148 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 O N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.224050 -0.104651 -0.133438 -0.091039 0.017922 -0.370760 -0.371810 -0.394524 -0.391340 -0.401950 -0.495830 -0.773766 0.189344 -0.145064 0.228206 0.183998 0.206681 0.228266 0.169729 0.204807 0.193624 0.192998 0.202512 0.215971 0.190733 0.250105 0.247728 0.237835 0.219278 0.240022 0.278462 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 O N N N C C C C C C C C C C -0.224050 -0.104651 -0.133438 -0.091039 0.246128 0.019919 0.026185 0.003907 0.004170 0.004754 0.002004 -0.076632 0.189344 0.133398 0.00000 7.97584235e-01 6.96744226e-01 7.35468108e-01 1.74308625e+02 -2.82249503e+00 1.09458183e+02 1.09421499e+00 4.78692980e+00 1.02060468e+02 -23.8262 -3.1892 0.0005 0.0005 0.0007 7.3751 8.4585 33.3778 48.2725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4269 32.4635 48.0693 84.7518 112.7186 182.0970 232.4573 261.4870 269.7777 292.9245 310.8959 353.1843 377.1119 396.5436 442.2056 451.4803 475.0223 554.9647 620.2524 652.1646 708.7400 767.3236 790.8107 805.7479 831.0598 842.6906 851.7783 866.4037 876.6344 893.0101 911.9964 913.7392 950.2577 958.2411 978.6630 1020.4539 1047.7314 1061.8114 1068.3790 1112.3310 1115.9608 1130.1513 1147.6661 1152.0190 1162.7692 1191.9139 1232.8787 1246.2449 1259.3938 1268.9692 1292.1081 1294.8376 1327.0078 1332.5090 1339.2650 1344.8369 1351.6471 1356.0488 1386.7740 1393.2655 1410.1557 1445.6340 1451.4001 1459.5029 1465.2094 1467.8077 1475.8492 1480.4030 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