Gaussian 09 GINC-KIMIK2124 CBGUSER 000040576 EM64L-G09RevD.01 7-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 224.17329999999987 0 1 AuxInfo=1/0/N:14,16,17,11,13,12,10,8,15,18,9,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s8;s5;s6;s9s10;s7;s2;s3s9;s11;s13s16;s1s3;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13128.inp" -scrdir="/scratch/" chk=000040576.chk nprocshared=8 mem=31GB #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 000040576 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 14 14 12 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 5 7 14 15 18 31 5 6 8 10 7 11 13 9 19 12 15 12 20 16 21 22 17 23 24 25 26 27 28 17 29 30 32 1.2243 1.3749 1.375 1.4495 1.4634 1.3668 1.0157 1.3952 1.4312 1.4106 1.3995 1.395 1.4108 1.3996 1.3995 1.0866 1.3929 1.4928 1.3974 1.0847 1.3996 1.0863 1.0878 1.3976 1.0846 1.0927 1.0922 1.0923 1.096 1.0967 1.3927 1.0868 1.087 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 15 15 18 5 5 6 2 2 4 4 4 7 2 2 6 4 4 9 8 8 12 5 5 12 6 6 16 9 9 10 7 7 17 2 2 2 24 24 25 3 3 3 9 9 27 11 11 17 13 13 16 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 14 14 18 31 31 6 8 8 4 10 10 7 11 11 6 13 13 9 19 19 12 15 15 12 20 20 16 21 21 10 22 22 17 23 23 24 25 26 25 26 26 9 27 28 27 28 28 17 29 29 16 30 30 3 32 32 110.835 124.5945 124.5705 122.6737 118.2302 119.0876 107.3611 118.5601 134.0788 107.2147 130.0418 122.7435 107.3721 134.0655 118.5624 107.217 130.0401 122.7429 119.3597 119.9204 120.7198 120.7264 119.5379 119.7358 117.63 122.1033 120.2662 119.3568 120.783 119.8601 120.9804 120.3342 118.6854 117.6294 122.1047 120.2652 107.9916 109.7673 109.7484 110.5926 110.5875 108.1513 112.3412 107.1075 108.9403 110.8493 110.5781 106.8079 120.7257 119.5423 119.732 120.9827 119.4333 119.5839 128.5849 120.9732 110.4417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 5 5 14 14 5 5 5 7 7 7 18 18 18 31 31 31 15 15 31 31 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 11 11 4 4 7 7 2 2 6 6 4 4 19 19 8 8 15 15 8 8 8 12 12 12 5 5 20 20 6 6 21 21 7 7 23 23 11 11 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 5 5 5 5 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 4 10 4 10 6 13 6 13 24 25 26 24 25 26 9 27 28 9 27 28 1 32 1 32 2 10 2 10 7 11 7 11 9 19 9 19 12 20 12 20 2 13 2 13 16 21 16 21 17 23 17 23 12 15 12 15 10 22 10 22 3 27 28 3 27 28 9 22 9 22 17 29 17 29 16 30 16 30 13 30 13 30 -0.0415 179.9505 -179.9854 0.0067 0.0507 -179.9749 179.9945 -0.031 -90.173 30.4689 149.2026 89.8908 -149.4674 -30.7337 -90.0037 148.0517 32.8701 88.9284 -33.0162 -148.1978 0.0027 179.8266 -178.9205 0.9033 0.0158 -179.977 179.9877 -0.0051 0.0144 -179.9937 -179.9512 0.0407 -0.0215 179.8514 179.9411 -0.1859 -179.9574 0.2858 0.0336 -179.7232 -0.039 179.9842 179.9676 -0.0091 -179.9913 0.0108 -0.0001 -179.998 -179.9668 -0.2823 0.0042 179.6887 0.0191 -179.9529 -179.8529 0.1752 0.0105 -179.9476 179.9823 0.0242 89.9747 -150.2342 -31.9723 -89.9975 29.7937 148.0555 -0.036 179.9228 179.7255 -0.3157 0.014 -179.9745 -179.988 0.0235 0.01 179.9168 -179.6805 0.2263 -0.0193 -179.926 179.9692 0.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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= 8363 LenP2D= 27749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.36D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00122 0.00684 0.00991 0.01580 0.01633 0.01861 0.01942 0.01988 0.02007 0.02019 0.02046 0.02058 0.02091 0.02095 0.02108 0.02119 0.02130 0.02136 0.02142 0.02155 0.02158 0.02182 0.02393 0.05459 0.06205 0.07319 0.07617 0.07781 0.09980 0.13512 0.14154 0.15666 0.15803 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16071 0.16201 0.16378 0.21465 0.21993 0.22210 0.22476 0.22611 0.23387 0.23990 0.24530 0.24742 0.24927 0.25032 0.25047 0.27475 0.33011 0.33236 0.34077 0.34276 0.34485 0.34558 0.34643 0.34812 0.35110 0.35176 0.35236 0.35243 0.35275 0.35439 0.35502 0.38151 0.38568 0.39179 0.41079 0.41353 0.41857 0.44140 0.44655 0.45096 0.45341 0.45624 0.45882 0.46307 0.46459 0.47357 0.48767 0.49170 0.50539 0.80261 RFO step: Lambda=-6.90850241D-09. 1 2 0.00046169 0.00000017 0.00000011 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.38788 2.65940 2.66380 2.76023 2.79344 2.60998 1.93218 2.72286 2.75550 2.66537 2.66514 2.71949 2.67180 2.66750 2.67518 2.07189 2.69222 2.88040 2.66861 2.06873 2.66696 2.07057 2.07332 2.66885 2.06925 2.09263 2.08462 2.08432 2.09274 2.09005 2.68923 2.06959 2.07087 2.10612 1.89625 2.19327 2.19282 2.14540 2.06144 2.07556 1.86279 2.08733 2.33305 1.90107 2.26311 2.11900 1.86356 2.33410 2.08552 1.90090 2.25700 2.12528 2.08861 2.10653 2.08803 2.08795 2.10126 2.09383 2.05458 2.12757 2.10101 2.07788 2.10489 2.10041 2.12885 2.07655 2.07776 2.05299 2.12762 2.10253 1.95520 1.91783 1.91654 1.89602 1.89586 1.88069 1.96767 1.91472 1.83782 1.91802 1.94876 1.87317 2.10650 2.09200 2.08467 2.11817 2.08151 2.08349 2.18086 2.14486 1.95745 0.01930 -3.12515 3.11867 -0.02578 -0.01831 3.12501 -3.11770 0.02563 -1.54067 0.56861 2.63433 1.55169 -2.62222 -0.55650 -2.20361 1.93593 -0.07482 0.89490 -1.24874 3.02369 -0.01249 3.12432 -3.11067 0.02613 -0.01273 3.13144 3.13318 -0.00584 0.00153 -3.13720 3.13794 -0.00080 -0.00098 3.13617 -3.13686 0.00029 -3.12863 0.01951 0.00979 -3.12525 0.01018 -3.13299 -3.13379 0.00623 3.13726 -0.00096 -0.00119 -3.13941 3.13246 -0.01824 -0.00721 3.12528 0.00344 3.12727 -3.13375 -0.00993 0.00077 3.13520 -3.12314 0.01129 0.99325 3.13505 -1.07164 -2.16617 -0.02437 2.05213 -0.00730 3.14146 3.12785 -0.00657 -0.00253 -3.13961 3.13570 -0.00139 0.00338 3.14038 -3.12924 0.00775 0.00144 -3.13555 3.13855 0.00156 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00008 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00006 -0.00001 0.00010 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00007 0.00000 -0.00010 -0.00003 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00005 -0.00010 0.00000 0.00002 0.00008 0.00010 -0.00021 -0.00022 -0.00021 -0.00029 -0.00030 -0.00029 0.00038 0.00046 0.00034 -0.00001 0.00007 -0.00005 -0.00025 -0.00020 0.00014 0.00018 -0.00004 0.00001 -0.00005 -0.00001 0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00005 0.00008 -0.00001 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00007 0.00004 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00004 -0.00061 -0.00059 -0.00058 -0.00059 -0.00057 -0.00057 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00005 -0.00002 -0.00015 -0.00012 0.00000 0.00001 0.00010 0.00012 -0.00028 -0.00028 -0.00029 -0.00040 -0.00040 -0.00041 0.00001 0.00002 0.00005 0.00005 0.00005 0.00008 -0.00002 0.00001 -0.00006 -0.00002 0.00008 0.00005 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0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00006 0.00004 -0.00012 -0.00004 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00020 -0.00022 0.00000 0.00004 0.00018 0.00021 -0.00049 -0.00050 -0.00049 -0.00069 -0.00070 -0.00070 0.00039 0.00048 0.00039 0.00004 0.00012 0.00003 -0.00027 -0.00019 0.00008 0.00017 0.00004 0.00006 -0.00002 -0.00001 -0.00004 -0.00007 0.00004 0.00001 0.00001 0.00003 -0.00008 -0.00005 0.00003 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00005 0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00067 -0.00065 -0.00071 -0.00066 -0.00064 -0.00070 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.38788 2.65941 2.66381 2.76019 2.79331 2.61000 1.93218 2.72285 2.75550 2.66540 2.66515 2.71947 2.67180 2.66750 2.67512 2.07190 2.69225 2.88051 2.66860 2.06873 2.66696 2.07057 2.07332 2.66885 2.06925 2.09265 2.08461 2.08433 2.09272 2.09006 2.68923 2.06959 2.07087 2.10611 1.89624 2.19331 2.19278 2.14542 2.06152 2.07545 1.86279 2.08734 2.33304 1.90107 2.26313 2.11898 1.86356 2.33411 2.08551 1.90090 2.25698 2.12530 2.08862 2.10645 2.08811 2.08794 2.10138 2.09373 2.05458 2.12758 2.10100 2.07788 2.10491 2.10039 2.12886 2.07654 2.07776 2.05299 2.12762 2.10255 1.95523 1.91783 1.91656 1.89600 1.89584 1.88068 1.96770 1.91478 1.83785 1.91790 1.94873 1.87320 2.10651 2.09200 2.08467 2.11817 2.08152 2.08349 2.18088 2.14486 1.95743 0.01927 -3.12520 3.11846 -0.02601 -0.01831 3.12505 -3.11752 0.02584 -1.54115 0.56811 2.63384 1.55100 -2.62292 -0.55720 -2.20322 1.93641 -0.07444 0.89494 -1.24862 3.02372 -0.01276 3.12413 -3.11059 0.02630 -0.01269 3.13150 3.13315 -0.00584 0.00150 -3.13727 3.13798 -0.00079 -0.00097 3.13620 -3.13694 0.00024 -3.12860 0.01954 0.00980 -3.12524 0.01020 -3.13300 -3.13374 0.00624 3.13726 -0.00092 -0.00122 -3.13941 3.13243 -0.01829 -0.00720 3.12528 0.00343 3.12727 -3.13379 -0.00996 0.00078 3.13520 -3.12313 0.01129 0.99259 3.13440 -1.07235 -2.16683 -0.02501 2.05143 -0.00731 3.14146 3.12783 -0.00658 -0.00251 -3.13959 3.13569 -0.00140 0.00337 3.14037 -3.12924 0.00775 0.00145 -3.13555 3.13855 0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002095 0.000462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207732e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 18 18 5 7 14 15 18 31 5 6 8 10 7 11 13 9 19 12 15 12 20 16 21 22 17 23 24 25 26 27 28 17 29 30 32 1.2636 1.4073 1.4096 1.4607 1.4782 1.3811 1.0225 1.4409 1.4582 1.4105 1.4103 1.4391 1.4139 1.4116 1.4156 1.0964 1.4247 1.5242 1.4122 1.0947 1.4113 1.0957 1.0972 1.4123 1.095 1.1074 1.1031 1.103 1.1074 1.106 1.4231 1.0952 1.0959 1.1145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 15 15 18 5 5 6 2 2 4 4 4 7 2 2 6 4 4 9 8 8 12 5 5 12 6 6 16 9 9 10 7 7 17 2 2 2 24 24 25 3 3 3 9 9 27 11 11 17 13 13 16 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 14 14 18 31 31 6 8 8 4 10 10 7 11 11 6 13 13 9 19 19 12 15 15 12 20 20 16 21 21 10 22 22 17 23 23 24 25 26 25 26 26 9 27 28 27 28 28 17 29 29 16 30 30 3 32 32 108.647 125.6653 125.6393 122.9224 118.1115 118.9211 106.7301 119.5953 133.674 108.9235 129.6666 121.4097 106.774 133.7341 119.4917 108.9136 129.3166 121.7697 119.6688 120.6954 119.6353 119.6307 120.3936 119.9678 117.7189 121.9009 120.3791 119.0537 120.6015 120.3446 121.9743 118.9775 119.0469 117.6277 121.9039 120.4664 112.0248 109.8833 109.8097 108.6341 108.6248 107.7558 112.7394 109.7053 105.2991 109.8943 111.656 107.3245 120.6936 119.863 119.443 121.3624 119.262 119.3751 124.9543 122.8913 112.1538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 14 14 5 5 14 14 5 5 5 7 7 7 18 18 18 31 31 31 15 15 31 31 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 4 4 11 11 4 4 7 7 2 2 6 6 4 4 19 19 8 8 15 15 8 8 8 12 12 12 5 5 20 20 6 6 21 21 7 7 23 23 11 11 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 5 5 5 5 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 9 9 9 9 12 12 12 12 15 15 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 4 10 4 10 6 13 6 13 24 25 26 24 25 26 9 27 28 9 27 28 1 32 1 32 2 10 2 10 7 11 7 11 9 19 9 19 12 20 12 20 2 13 2 13 16 21 16 21 17 23 17 23 12 15 12 15 10 22 10 22 3 27 28 3 27 28 9 22 9 22 17 29 17 29 16 30 16 30 13 30 13 1.1058 -179.058 178.6865 -1.4773 -1.0493 179.05 -178.6308 1.4685 -88.2737 32.5789 150.936 88.9054 -150.242 -31.8849 -126.2578 110.9207 -4.2871 51.2741 -71.5475 173.2447 -0.7154 179.0101 -178.2282 1.4973 -0.7294 179.4183 179.5178 -0.3345 0.0879 -179.7485 179.7907 -0.0457 -0.0561 179.6894 -179.7288 0.0167 -179.2573 1.1176 0.5612 -179.0639 0.5831 -179.5073 -179.5527 0.3569 179.7517 -0.0548 -0.0684 -179.875 179.4767 -1.0449 -0.4128 179.0656 0.1973 179.1794 -179.5509 -0.5689 0.044 179.6334 -178.9425 0.647 56.9092 179.6251 -61.4004 -124.1122 -1.3963 117.5782 -0.4182 179.9926 179.2128 -0.3764 -0.1448 -179.8866 179.6623 -0.0796 0.1938 179.9306 -179.2925 0.4443 0.0828 -179.6537 179.8257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:14,16,17,11,13,12,10,8,15,18,9,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s8;s5;s6;s9s10;s7;s2;s3s9;s11;s13s16;s1s3;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.827889 0.000000 2.335407 6.313043 0.000000 4.724135 2.229920 4.529778 0.000000 5.712646 1.374948 4.999123 1.395202 0.000000 5.537380 2.229811 5.773985 1.431218 2.277424 0.000000 6.769925 1.374985 6.728210 2.277413 2.264047 1.394989 0.000000 3.496335 3.556339 3.288635 1.410632 2.412116 2.616712 3.674395 0.000000 3.589472 4.120389 2.455747 2.425731 2.763799 3.823072 4.631479 1.399463 0.000000 5.797499 2.514960 4.525790 2.453048 1.399508 3.622156 3.632469 2.827237 2.428311 0.000000 5.657952 3.556446 6.419880 2.616757 3.674581 1.410820 2.412125 3.393718 4.760580 4.983630 0.000000 4.839835 3.720832 3.286628 2.802946 2.392758 4.205673 4.612733 2.427049 1.392887 1.397404 5.404001 0.000000 7.908452 2.515039 8.058203 3.622197 3.632526 2.452916 1.399578 4.983506 6.014496 4.962936 2.827192 6.003680 0.000000 8.121040 1.449549 7.364931 3.632777 2.500969 3.632525 2.500727 4.879639 5.206857 3.100713 4.879497 4.482986 3.100274 0.000000 2.933258 5.611090 1.463425 3.792586 4.256539 5.108560 6.053652 2.499321 1.492753 3.789272 5.832780 2.496207 7.414530 6.687196 0.000000 6.961281 4.120571 7.789880 3.823228 4.631730 2.425943 2.763923 4.760668 6.100951 6.014682 1.399561 6.621938 2.428294 5.206612 7.222194 0.000000 7.967094 3.721056 8.504859 4.205757 4.612930 2.802957 2.392948 5.403932 6.621813 6.003813 2.426941 6.869323 1.397565 4.482726 7.902521 1.392673 0.000000 1.224294 6.814946 1.366758 4.875348 5.606955 5.898165 6.990421 3.642123 3.300886 5.419563 6.276564 4.340230 8.220582 7.983720 2.483791 7.607392 8.469077 0.000000 2.873665 4.397772 3.368523 2.167879 3.399900 2.949516 4.229108 1.086603 2.166294 3.913837 3.265624 3.413491 5.402414 5.790645 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0.21276 1.17425 0.81379 0.76286 0.28972 0.84031 0.96500 0.83036 -0.00899 -0.08649 0.19028 1.17420 0.81374 0.74980 0.41392 0.90717 0.93500 0.82743 -0.11530 -0.08296 0.20715 1.17425 0.81378 0.76335 0.27568 0.96271 0.83930 0.83240 -0.10220 0.01468 0.19160 1.17433 0.81389 0.74851 0.58507 0.91632 0.94887 0.76624 0.12706 0.24990 0.23297 1.17430 0.81397 0.75467 0.33624 0.90210 0.91864 0.80764 -0.20095 -0.25332 0.19452 1.17427 0.81409 0.74389 0.51804 0.91637 0.93154 0.80972 0.04828 0.16586 0.26073 1.17435 0.81401 0.75099 0.55078 0.93307 0.92521 0.76548 0.13410 0.11911 0.23514 1.17434 0.81402 0.75023 0.55382 0.92495 0.92807 0.78240 0.15153 0.09517 0.25016 1.17427 0.81411 0.74444 0.52026 0.91522 0.93101 0.81112 0.11482 0.09598 0.26295 1.17418 0.81436 0.73539 0.70437 0.92827 0.83545 0.95780 0.17671 0.12105 0.20758 1.17421 0.81418 0.72711 0.73409 0.88535 0.96916 0.82682 0.10925 0.27850 0.12019 1.17434 0.81413 0.75122 0.51369 0.91137 0.93638 0.78825 -0.01897 0.14640 0.24229 1.17438 0.81411 0.75497 0.52376 0.94040 0.91400 0.76964 0.12131 -0.01624 0.23271 1.17448 0.81437 0.79710 0.32196 0.80619 0.84977 0.89011 0.15334 0.08808 0.16200 0.51684 0.20767 0.52069 0.24518 0.52002 0.23595 0.52134 0.24651 0.52062 0.24425 0.51558 0.24081 0.51608 0.24876 0.51571 0.24723 0.51911 0.25724 0.51248 0.22950 0.51986 0.25059 0.52022 0.25129 0.49908 0.19678 0.52062 0.32047 0.3762 5.4350 0.8666 5.5165 -85.8308 -101.0046 -106.5265 -10.3909 -0.5540 4.5374 11.9565 -3.2173 -8.7392 -10.3909 -0.5540 4.5374 -21.1598 32.8205 2.4743 52.1271 66.4710 31.6030 -19.5195 -2.1713 -2.1238 2.1632 -4459.7913 -1655.7387 -263.1046 -235.4270 -94.1323 -133.0969 33.9665 -23.9848 -13.7251 -1152.5096 -852.8755 -341.8865 12.1911 8.4455 30.1329 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 0 224.17329999999987 AuxInfo=1/0/N:14,16,17,11,13,12,10,8,15,18,9,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s8;s5;s6;s9s10;s7;s2;s3s9;s11;s13s16;s1s3;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.939841 0.000000 2.346063 6.438161 0.000000 5.690194 2.317716 4.402472 0.000000 6.682867 1.407295 5.120275 1.440874 0.000000 6.630054 2.317998 5.576878 1.458150 2.326355 0.000000 7.925239 1.409622 6.677492 2.325593 2.288246 1.439092 0.000000 4.303243 3.642749 3.072213 1.410452 2.464318 2.637430 3.722699 0.000000 4.098071 4.212420 2.500068 2.443378 2.822873 3.865546 4.694857 1.415643 0.000000 6.577149 2.550159 4.828556 2.486609 1.410329 3.673901 3.670149 2.872552 2.480847 0.000000 6.752406 3.646038 6.070230 2.641142 3.727130 1.413856 2.464406 3.409561 4.795473 5.037272 0.000000 5.394376 3.773409 3.626283 2.818194 2.415780 4.246596 4.655177 2.455192 1.424662 1.412168 5.444355 0.000000 9.119555 2.549720 7.979413 3.676451 3.669738 2.490506 1.411578 5.036621 6.086539 5.015948 2.878507 6.059614 0.000000 9.232907 1.460653 7.615052 3.732597 2.551663 3.732467 2.553426 4.981082 5.318575 3.160919 4.983381 4.557874 3.156663 0.000000 2.915770 5.735535 1.478223 3.843941 4.346820 5.182469 6.151722 2.551620 1.524242 3.866410 5.896750 2.553898 7.520024 6.827903 0.000000 8.105415 4.200182 7.462588 3.858337 4.684874 2.434903 2.807746 4.788044 6.148340 6.074523 1.411293 6.671785 2.472193 5.304241 7.298456 0.000000 9.177010 3.774056 8.300251 4.252021 4.657426 2.824336 2.415793 5.447363 6.685172 6.061074 2.463178 6.924590 1.412295 4.554198 7.998301 1.423079 0.000000 1.263610 7.467636 1.381139 5.271864 6.202472 6.266841 7.514145 3.900842 3.631725 6.063459 6.485606 4.889175 8.735947 8.734536 2.512360 7.852318 8.862246 0.000000 3.653065 4.501801 2.905957 2.184096 3.465933 2.979168 4.294430 1.096399 2.177408 3.968880 3.287817 3.448036 5.469632 5.906875 2.752859 4.696665 5.609243 3.359195 0.000000 7.543740 2.891305 5.733697 3.488224 2.195272 4.519611 4.217490 3.967115 3.469068 1.094723 5.922240 2.180884 5.440251 2.965383 4.734366 6.836316 6.630678 7.016681 5.063361 0.000000 5.977586 4.503571 5.576672 2.981721 4.297983 2.185585 3.464695 3.288057 4.700315 5.468284 1.095697 5.604041 3.974166 5.908008 5.562323 2.180535 3.456683 5.785841 2.818313 6.450990 0.000000 5.650678 4.697494 3.861218 3.915241 3.411468 5.341675 5.688502 3.442721 2.178972 2.168520 6.537982 1.097154 7.080459 5.278560 2.741433 7.768540 7.995767 5.150535 4.344990 2.498539 6.664267 0.000000 10.095921 2.887973 8.853988 4.519831 4.213374 3.490949 2.196668 5.919256 6.846360 5.437348 3.973392 6.626854 1.095001 2.956808 8.326895 3.463375 2.182159 9.687499 6.450650 5.658317 5.068999 7.581408 0.000000 9.628532 2.138440 8.157647 4.253205 3.092114 4.254626 3.097846 5.455719 5.739883 3.566272 5.460872 4.932184 3.569470 1.107374 7.217328 5.730653 4.934643 9.251300 6.378180 3.263392 6.381614 5.584271 3.264398 0.000000 9.274021 2.108655 7.469478 4.081337 2.727767 4.387005 3.393024 5.157021 5.231931 2.870050 5.716022 4.257830 4.136250 1.103132 6.683860 6.174771 5.512142 8.687650 6.165637 2.382835 6.559834 4.810184 3.957620 1.795500 0.000000 10.005730 2.107611 8.372852 4.386176 3.392197 4.078019 2.724647 5.713339 6.190105 4.143322 5.154485 5.517940 2.856911 1.102973 7.707973 5.211500 4.245389 9.459640 6.557768 3.970821 6.162493 6.265930 2.363554 1.795267 1.782009 0.000000 3.570273 6.231232 2.124969 4.610863 4.824503 6.023369 6.843851 3.459604 2.167604 4.031441 6.863149 2.619976 8.243667 7.156310 1.107428 8.247526 8.846584 3.172710 3.821181 4.701556 6.606305 2.339527 8.967956 7.504719 6.864186 8.090104 0.000000 2.406876 6.208411 2.066683 4.214657 4.863904 5.443776 6.502077 2.891579 2.188794 4.508993 6.010741 3.278034 7.824531 7.351451 1.106009 7.407106 8.198159 2.523774 2.839721 5.395813 5.569677 3.491549 8.674168 7.624146 7.325994 8.254220 1.783008 0.000000 8.453229 5.294558 8.037159 4.791894 5.728431 3.429857 3.902753 5.559202 6.958922 7.100743 2.174943 7.607139 3.454714 6.387825 7.989382 1.095179 2.181004 8.264480 5.285437 7.898467 2.510162 8.702963 4.354812 6.791888 7.264016 6.249484 8.991642 8.021027 0.000000 10.197639 4.698386 9.370233 5.345915 5.690010 3.920047 3.412109 6.539600 7.780705 7.081591 3.448242 7.995058 2.169906 5.275437 9.090958 2.180824 1.095856 9.897549 6.667911 7.585459 4.351657 9.058197 2.503195 5.588314 6.259510 4.798171 9.942386 9.275095 2.498967 0.000000 3.237918 6.344224 1.022466 4.471381 5.081798 5.614709 6.625611 3.311717 2.775172 4.779916 6.159253 3.688460 7.908444 7.463925 2.157527 7.505721 8.273173 2.078184 3.279404 5.628259 5.748194 3.914697 8.743413 8.118849 7.234056 8.150583 2.598049 2.988812 8.108688 9.329378 0.000000 2.090070 8.044647 2.076197 5.878014 6.841795 6.761772 8.019273 4.592271 4.442130 6.767984 6.870731 5.658508 9.180800 9.320138 3.457105 8.179641 9.229733 1.114509 3.995197 7.713852 6.127698 5.929743 10.144448 9.929423 9.253353 9.963411 4.050066 3.617742 8.517737 10.231032 2.300122 0.000000 0.7572596 0.2338726 0.1824685 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= 202 202 202 203 203 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 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= 8274 LenP2D= 27335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.66D-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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.431677705485 -763.379000454369 0.052677251116 -763.616645668293 -0.237645213924 -763.669003747779 -0.052358079486 -763.725357885025 -0.056354137247 -763.730774875509 -0.005416990484 -763.731797651870 -0.001022776361 -763.731899147119 -0.000101495249 -763.731900689875 -0.000001542756 -763.731832002726 0.000068687149 -763.731832016645 -0.000000013920 -763.731832228289 -0.000000211644 -763.731832324536 -0.000000096247 -763.731832338724 -0.000000014188 -763.731832340330 -0.000000001606 -763.731832340382 -0.000000000051 -763.731832340413 -0.000000000031 -763.731832340 17 7.611516399198e+02 -4.213052259873e+03 1.470743876279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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. 1.48017473e-01 2.13829577e+00 3.40939771e-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 7 7 6 6 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 0.026745066 -0.039897297 -0.028972096 0.017641508 0.032639482 0.015130952 -0.003417585 -0.000203532 -0.006373517 -0.030795758 -0.024038465 -0.008253170 -0.001366080 0.017609666 0.002473541 -0.006600718 -0.038237911 -0.007786272 0.016097603 0.005486489 0.002835391 0.011784391 -0.005978677 -0.000724507 -0.002148250 -0.014787932 -0.007065991 0.001247453 0.007299433 0.002155156 -0.007659653 -0.000622400 -0.001429939 0.005988112 0.017784244 0.004474740 0.005529863 0.005218745 0.001636037 -0.001776962 -0.003544560 -0.003198038 -0.008063201 0.001024645 -0.006454785 -0.010967293 -0.015672207 -0.004392315 0.015479286 0.007698454 0.004004027 -0.025967600 0.030073853 0.031553738 -0.004030855 -0.005357593 -0.000847330 0.002221340 0.006478621 0.000882297 -0.004961946 -0.003992989 -0.001275727 -0.005198587 0.003834302 -0.000992722 0.004743958 0.004977738 0.001253577 0.006491492 0.010551366 -0.003333358 -0.002680565 0.005920160 0.002268355 0.006205999 0.000592061 0.002735753 -0.002472637 0.005311860 -0.003484426 -0.001203895 -0.005767917 -0.000339361 0.001286318 -0.005629821 -0.000747193 0.005887869 -0.001309750 0.000740774 -0.001715898 0.001867405 0.004237092 -0.006322775 0.000672526 0.009289319 0.039897297 0.011980367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.748722579968 -763.748735835390 -0.000013255423 -763.748735512148 0.000000323242 -763.748735910469 -0.000000398321 -763.748735922483 -0.000000012014 -763.748735927310 -0.000000004827 -763.748735927588 -0.000000000279 -763.748735927639 -0.000000000051 -763.748735927676 -0.000000000037 -763.748735928 9 7.599459552142e+02 -4.154457344646e+03 1.442004276721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 4160749568 MDV= 3924360535 LenX= 3924360535 LenY= 3924316830 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 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 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57.398988 57.395667 57.384993 57.383844 80.076164 80.071242 105.849623 7.599459552142D+02 PT4057.400S Sun May 7 02:54:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C 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 -0.242908 -0.208082 -0.275395 0.198062 0.228928 0.169847 0.234442 -0.563166 0.552205 -0.382793 -0.402254 -0.424693 -0.384187 -0.655157 -0.638854 -0.259106 -0.229033 -0.057390 0.275491 0.234129 0.244029 0.232155 0.235128 0.243609 0.235161 0.237068 0.223651 0.258019 0.229548 0.228495 0.304138 0.158913 0.00000 -9.94574 -9.94453 -9.93739 -9.91345 -9.91221 -9.91205 -9.91022 -9.91009 -9.90925 -9.90736 -9.90731 -9.90677 -9.90072 -0.94119 -0.90959 -0.84580 -0.77937 -0.77243 -0.72431 -0.69739 -0.68219 -0.66153 -0.64897 -0.61828 -0.57769 -0.55213 -0.53947 -0.52759 -0.52544 -0.48741 -0.47318 -0.47241 -0.44086 -0.42438 -0.42040 -0.41154 -0.40412 -0.39917 -0.39523 -0.38519 -0.37296 -0.36926 -0.36232 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13254 0.85921 0.97475 0.86112 1.07609 1.21190 1.08273 0.39919 0.41744 0.25469 1.15910 0.83110 0.81488 0.72266 0.96477 0.96268 1.17546 0.10949 0.07981 0.41837 1.15923 0.83119 0.83422 0.66558 1.12071 1.00879 0.96921 0.40652 0.15316 0.15391 1.17427 0.81376 0.74769 0.44839 0.92972 0.89131 0.81221 -0.11221 -0.12939 0.22433 1.17434 0.81385 0.76073 0.33805 0.82262 0.95073 0.81737 -0.01596 -0.09557 0.20477 1.17428 0.81380 0.74757 0.45158 0.89088 0.92643 0.81566 -0.12540 -0.09494 0.22534 1.17434 0.81384 0.76119 0.32829 0.95256 0.81783 0.81812 -0.11348 0.00134 0.20707 1.17433 0.81391 0.74467 0.59747 0.91492 0.94264 0.76704 0.11958 0.23306 0.23373 1.17436 0.81403 0.75077 0.39626 0.88855 0.91183 0.79295 -0.16570 -0.29923 0.22752 1.17430 0.81411 0.74375 0.53374 0.90986 0.92928 0.79953 0.04805 0.14731 0.26412 1.17437 0.81403 0.75001 0.55929 0.93062 0.92239 0.76113 0.13566 0.10414 0.24110 1.17439 0.81404 0.74924 0.57839 0.92021 0.91951 0.76811 0.15748 0.11737 0.26009 1.17431 0.81413 0.74473 0.53507 0.91204 0.92587 0.79919 0.11057 0.09030 0.26616 1.17421 0.81441 0.73289 0.71349 0.91491 0.82739 0.95877 0.17487 0.12209 0.21497 1.17426 0.81419 0.72552 0.72476 0.88603 0.90037 0.87038 0.11296 0.20349 0.14484 1.17439 0.81416 0.75115 0.52849 0.90203 0.93218 0.77574 -0.02234 0.14544 0.25500 1.17442 0.81414 0.75463 0.53925 0.93329 0.90668 0.75818 0.11520 -0.01888 0.24771 1.17456 0.81436 0.79844 0.35252 0.75747 0.83507 0.91313 0.16834 0.12787 0.10332 0.51403 0.22979 0.51558 0.25130 0.51570 0.24628 0.51603 0.25375 0.51564 0.25210 0.50973 0.24831 0.51127 0.25301 0.51117 0.25180 0.51456 0.25679 0.50363 0.22998 0.51584 0.25951 0.51597 0.26115 0.49502 0.20053 0.51140 0.32087 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 N N C C 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 -0.269644 -0.238311 -0.302502 0.199907 0.229070 0.174808 0.238894 -0.541366 0.508656 -0.364061 -0.392750 -0.458821 -0.372375 -0.648003 -0.556809 -0.256243 -0.224631 -0.045088 0.256182 0.233121 0.238019 0.230222 0.232252 0.241961 0.235727 0.237028 0.228654 0.266396 0.224653 0.222876 0.304452 0.167725 0.00000 1.23140241e+00 1.66523581e+00 1.23379402e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1299 4.2326 3.1360 6.1275 -106.6048 -95.9066 -109.6784 -7.1439 -13.0818 -4.9202 -2.5416 8.1567 -5.6151 -7.1439 -13.0818 -4.9202 152.6263 19.5553 12.8265 59.1412 78.4558 81.7730 -5.7720 -0.4527 17.0780 33.6133 -5812.2910 -1719.1800 -210.0913 -469.3620 -463.9018 -213.2753 -29.5923 -184.8713 -11.8532 -1283.4532 -998.4604 -376.6078 -161.8482 -109.1700 -33.0035 0 -763.7487359 4.52E-9 1.072E-5 -1.8895982,6.0642983,-4.1747001,-5.3113385,-9.7260106,-3.6580213 C01 [X(C15H14N2O1)] 1.2314024 1.6652358 1.233794 @ -0.000001871 -0.000002839 0.000004237 0.000001104 0.000016802 0.000014606 0.000014750 0.000037781 -0.000018042 0.000009918 0.000002101 -0.000003279 -0.000000861 -0.000004670 0.000000274 0.000000337 0.000004685 -0.000002674 0.000001132 -0.000006337 -0.000012417 -0.000022935 0.000019044 -0.000002100 0.000030846 -0.000032596 0.000000739 -0.000011277 -0.000000189 0.000002649 0.000002050 0.000003503 0.000001915 0.000002743 0.000011367 0.000004360 0.000001114 0.000003859 0.000000424 -0.000009860 -0.000013179 -0.000009665 -0.000046924 -0.000024816 0.000021502 0.000001306 0.000003038 -0.000002401 0.000003539 0.000005151 -0.000002199 0.000006087 -0.000020121 0.000005400 0.000008366 -0.000004845 0.000003858 -0.000004262 0.000000565 -0.000001856 0.000003657 -0.000000116 -0.000000016 -0.000003621 -0.000002258 0.000000330 -0.000000497 0.000005457 -0.000004098 0.000001155 0.000003668 -0.000004384 -0.000003604 0.000003676 -0.000005938 -0.000000460 0.000005580 0.000000372 0.000006664 -0.000002302 0.000001466 0.000002635 -0.000003630 0.000000301 0.000004100 0.000002853 -0.000001439 0.000002423 0.000004608 -0.000003432 -0.000001262 -0.000014020 0.000006998 0.000003506 -0.000001819 0.000004509 224.17329999999987 AuxInfo=1/0/N:14,16,17,11,13,12,10,8,15,18,9,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s8;s5;s6;s9s10;s7;s2;s3s9;s11;s13s16;s1s3;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000040576 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:14,16,17,11,13,12,10,8,15,18,9,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s8;s5;s6;s9s10;s7;s2;s3s9;s11;s13s16;s1s3;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14932.inp" -scrdir="/scratch/" chk=000040576-Freq.chk nprocshared=8 mem=31GB #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 000040576 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 14 14 12 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000212 0.000050 0.108088 0.030453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.866786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.7583853144 208 488 208 63 63 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 0 224.17329999999987 AuxInfo=1/0/N:14,16,17,11,13,12,10,8,15,18,9,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s8;s5;s6;s9s10;s7;s2;s3s9;s11;s13s16;s1s3;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.939840 0.000000 2.346063 6.438161 0.000000 5.690194 2.317716 4.402472 0.000000 6.682867 1.407294 5.120275 1.440874 0.000000 6.630053 2.317999 5.576878 1.458150 2.326355 0.000000 7.925240 1.409622 6.677493 2.325593 2.288246 1.439093 0.000000 4.303243 3.642748 3.072213 1.410452 2.464318 2.637430 3.722699 0.000000 4.098071 4.212420 2.500067 2.443379 2.822874 3.865546 4.694858 1.415644 0.000000 6.577148 2.550159 4.828556 2.486610 1.410329 3.673902 3.670149 2.872551 2.480847 0.000000 6.752406 3.646038 6.070229 2.641141 3.727129 1.413855 2.464407 3.409561 4.795473 5.037272 0.000000 5.394377 3.773408 3.626284 2.818194 2.415779 4.246596 4.655177 2.455192 1.424663 1.412167 5.444354 0.000000 9.119555 2.549720 7.979414 3.676451 3.669738 2.490507 1.411578 5.036622 6.086540 5.015948 2.878508 6.059614 0.000000 9.232907 1.460653 7.615052 3.732597 2.551663 3.732468 2.553425 4.981082 5.318575 3.160919 4.983381 4.557873 3.156663 0.000000 2.915769 5.735535 1.478223 3.843941 4.346821 5.182469 6.151723 2.551621 1.524242 3.866410 5.896750 2.553899 7.520025 6.827904 0.000000 8.105415 4.200183 7.462588 3.858336 4.684874 2.434902 2.807746 4.788044 6.148340 6.074523 1.411293 6.671785 2.472192 5.304241 7.298456 0.000000 9.177010 3.774055 8.300251 4.252020 4.657425 2.824335 2.415793 5.447362 6.685172 6.061073 2.463177 6.924589 1.412294 4.554197 7.998301 1.423079 0.000000 1.263610 7.467636 1.381139 5.271864 6.202472 6.266840 7.514145 3.900842 3.631725 6.063458 6.485606 4.889175 8.735947 8.734536 2.512359 7.852318 8.862246 0.000000 3.653065 4.501801 2.905957 2.184097 3.465933 2.979168 4.294431 1.096399 2.177408 3.968880 3.287817 3.448036 5.469633 5.906875 2.752859 4.696666 5.609242 3.359195 0.000000 7.543740 2.891304 5.733697 3.488225 2.195272 4.519611 4.217490 3.967114 3.469068 1.094723 5.922239 2.180883 5.440251 2.965383 4.734366 6.836315 6.630677 7.016681 5.063361 0.000000 5.977586 4.503571 5.576671 2.981721 4.297983 2.185585 3.464696 3.288057 4.700315 5.468284 1.095698 5.604041 3.974167 5.908008 5.562322 2.180535 3.456683 5.785840 2.818313 6.450990 0.000000 5.650678 4.697493 3.861218 3.915242 3.411469 5.341675 5.688503 3.442721 2.178972 2.168520 6.537982 1.097154 7.080460 5.278560 2.741433 7.768540 7.995767 5.150535 4.344990 2.498539 6.664267 0.000000 10.095922 2.887974 8.853988 4.519831 4.213374 3.490949 2.196668 5.919256 6.846361 5.437348 3.973392 6.626854 1.095001 2.956808 8.326896 3.463375 2.182159 9.687499 6.450650 5.658317 5.069000 7.581408 0.000000 9.628532 2.138440 8.157647 4.253205 3.092114 4.254627 3.097845 5.455719 5.739884 3.566273 5.460872 4.932184 3.569470 1.107373 7.217329 5.730653 4.934642 9.251299 6.378180 3.263392 6.381614 5.584272 3.264398 0.000000 9.274021 2.108655 7.469479 4.081338 2.727767 4.387006 3.393024 5.157021 5.231932 2.870051 5.716022 4.257829 4.136251 1.103132 6.683861 6.174771 5.512142 8.687650 6.165637 2.382835 6.559834 4.810184 3.957621 1.795501 0.000000 10.005730 2.107611 8.372853 4.386176 3.392197 4.078019 2.724647 5.713339 6.190105 4.143322 5.154485 5.517939 2.856911 1.102973 7.707973 5.211500 4.245389 9.459640 6.557768 3.970820 6.162493 6.265930 2.363554 1.795266 1.782009 0.000000 3.570273 6.231231 2.124969 4.610863 4.824502 6.023368 6.843852 3.459603 2.167604 4.031441 6.863148 2.619977 8.243667 7.156309 1.107428 8.247526 8.846583 3.172710 3.821180 4.701556 6.606305 2.339527 8.967956 7.504719 6.864186 8.090104 0.000000 2.406876 6.208411 2.066682 4.214658 4.863904 5.443776 6.502078 2.891579 2.188793 4.508993 6.010741 3.278034 7.824532 7.351451 1.106009 7.407107 8.198159 2.523773 2.839721 5.395813 5.569677 3.491549 8.674169 7.624146 7.325994 8.254220 1.783008 0.000000 8.453229 5.294559 8.037160 4.791894 5.728431 3.429857 3.902754 5.559203 6.958923 7.100744 2.174944 7.607140 3.454715 6.387825 7.989383 1.095180 2.181005 8.264480 5.285438 7.898467 2.510163 8.702964 4.354812 6.791888 7.264017 6.249484 8.991643 8.021028 0.000000 10.197639 4.698386 9.370232 5.345914 5.690010 3.920047 3.412108 6.539600 7.780704 7.081591 3.448241 7.995057 2.169905 5.275437 9.090958 2.180823 1.095856 9.897549 6.667911 7.585458 4.351657 9.058197 2.503195 5.588314 6.259510 4.798171 9.942385 9.275095 2.498967 0.000000 3.237918 6.344224 1.022466 4.471381 5.081798 5.614709 6.625612 3.311717 2.775172 4.779915 6.159253 3.688460 7.908444 7.463925 2.157527 7.505721 8.273173 2.078184 3.279403 5.628259 5.748194 3.914697 8.743413 8.118849 7.234056 8.150583 2.598048 2.988812 8.108689 9.329377 0.000000 2.090069 8.044646 2.076196 5.878014 6.841795 6.761771 8.019273 4.592271 4.442130 6.767983 6.870730 5.658508 9.180801 9.320138 3.457105 8.179641 9.229732 1.114509 3.995196 7.713852 6.127697 5.929743 10.144448 9.929423 9.253353 9.963411 4.050066 3.617741 8.517737 10.231032 2.300122 0.000000 C15H14N2O 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 0 224.17329999999987 AuxInfo=1/0/N:14,16,17,11,13,12,10,8,15,18,9,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:32O1NNC3C3C3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s4;s8;s5;s6;s9s10;s7;s2;s3s9;s11;s13s16;s1s3;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s17;s3;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7572597 0.2338726 0.1824685 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= 8274 LenP2D= 27335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.66D-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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.462001775132 -763.359222318092 0.102779457040 -763.634733445458 -0.275511127365 -763.617633523566 0.017099921891 -763.715512877240 -0.097879353674 -763.747146101528 -0.031633224288 -763.748196286658 -0.001050185129 -763.748531734122 -0.000335447465 -763.748536607481 -0.000004873359 -763.748741612371 -0.000205004890 -763.748740931519 0.000000680853 -763.748742027115 -0.000001095596 -763.748742097542 -0.000000070428 -763.748742149970 -0.000000052428 -763.748742157542 -0.000000007572 -763.748742157575 -0.000000000033 -763.748742157618 -0.000000000043 -763.748742158 17 7.599459663776e+02 -4.154457366196e+03 1.442004272346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 4160749568 MDV= 3924360191 LenX= 3924360191 LenY= 3924316486 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811817. 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= 9.23D-15 1.01D-09 XBig12= 6.18D+02 1.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 1.25D+02 2.09D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 7.38D-01 8.29D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 2.66D-04 1.38D-03. 69 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 6.03D-08 2.14D-05. 13 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 5.14D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.55D-15 3.72D-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 188.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.148 -18.372 211.128 6.849 1.615 90.802 480.982 -34.750 444.113 26.668 17.600 157.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1514.100S Sun May 7 02:58:15 2017 -18.73313 -14.05027 -14.03008 -9.99245 -9.94684 -9.94574 -9.94453 -9.93739 -9.91345 -9.91221 -9.91206 -9.91021 -9.91010 -9.90925 -9.90735 -9.90732 -9.90676 -9.90072 -0.94119 -0.90959 -0.84580 -0.77937 -0.77243 -0.72431 -0.69739 -0.68219 -0.66153 -0.64897 -0.61828 -0.57769 -0.55213 -0.53947 -0.52759 -0.52544 -0.48741 -0.47318 -0.47241 -0.44086 -0.42438 -0.42040 -0.41154 -0.40413 -0.39917 -0.39523 -0.38519 -0.37296 -0.36926 -0.36232 -0.35706 -0.34217 -0.33732 -0.32451 -0.32418 -0.31506 -0.30316 -0.29839 -0.28184 -0.25441 -0.23259 -0.21686 -0.20342 -0.19702 -0.17947 -0.06351 -0.03592 -0.02396 -0.01359 -0.00116 0.06234 0.07007 0.07881 0.08805 0.09212 0.09965 0.10599 0.11448 0.11934 0.12284 0.13094 0.13305 0.13945 0.14304 0.14717 0.15490 0.16756 0.17741 0.18120 0.18997 0.19761 0.20681 0.21082 0.21160 0.22655 0.23170 0.24073 0.25651 0.25914 0.26464 0.27054 0.27679 0.28301 0.29184 0.30280 0.30714 0.30916 0.31819 0.32296 0.33225 0.33490 0.34737 0.35143 0.35368 0.35577 0.36470 0.36988 0.37201 0.38084 0.38479 0.39091 0.39909 0.39949 0.40674 0.41367 0.41531 0.42847 0.43645 0.43795 0.45615 0.46318 0.47405 0.48085 0.48894 0.50624 0.50943 0.51916 0.53105 0.54793 0.58834 0.59561 0.60628 0.60795 0.61777 0.63038 0.64050 0.64519 0.66494 0.67996 0.68441 0.70344 0.72744 0.73146 0.75051 0.75769 0.78680 0.82770 0.83930 0.87002 0.87617 0.88926 0.92388 0.92748 0.95088 0.95997 0.96869 0.97508 0.99099 1.00302 1.02105 1.02337 1.05503 1.07282 1.08746 1.10018 1.11523 1.12617 1.13235 1.15852 1.16959 1.19670 1.20480 1.22996 1.23295 1.25394 1.29062 1.35251 1.39450 1.43248 1.46238 1.52753 1.63835 22.27345 22.39853 22.45507 22.51917 22.54787 22.57645 22.58177 22.61655 22.63818 22.66313 22.68448 22.71851 22.74795 22.77828 22.82135 31.43107 31.54365 41.51932 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 N N C C 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 -0.269626 -0.238362 -0.302400 0.199975 0.229048 0.174917 0.238839 -0.541425 0.508608 -0.363934 -0.392827 -0.458821 -0.372342 -0.648111 -0.556887 -0.256305 -0.224644 -0.045234 0.256225 0.233109 0.237997 0.230221 0.232285 0.241999 0.235761 0.237058 0.228684 0.266422 0.224661 0.222886 0.304444 0.167778 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 N N C C C C C C C C C C C C C C C -0.269626 -0.238362 0.002045 0.199975 0.229048 0.174917 0.238839 -0.285201 0.508608 -0.130825 -0.154830 -0.228600 -0.140058 0.066708 -0.061781 -0.031645 -0.001758 0.122545 0.00000 1.44927895e+00 1.54152068e+00 1.15548238e+00 2.64147505e+02 -1.83724601e+01 2.11127786e+02 6.84891801e+00 1.61490983e+00 9.08023429e+01 -5.1733 -4.0879 -0.0007 -0.0004 -0.0004 4.7420 15.2892 26.0418 58.4704 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 15.2556 26.0245 58.4358 68.7874 114.4941 122.9835 137.5401 169.8589 226.4698 247.8972 272.2448 299.3514 308.1491 360.8387 381.7577 423.2632 443.2440 463.8220 519.5083 553.2866 567.0550 583.6824 603.9607 622.2517 627.7527 688.7283 719.7198 738.3116 753.8869 755.4452 776.9736 808.3424 845.7087 853.5552 881.5627 911.1740 936.2066 939.0222 944.3390 963.9445 973.9575 1006.2500 1014.9839 1022.3473 1053.8437 1116.1191 1123.4733 1128.6159 1153.0294 1166.9408 1183.9056 1187.9930 1225.0718 1239.5404 1255.5499 1299.8649 1326.6485 1346.9948 1357.0910 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