Gaussian 09 GINC-KIMIK2029 CBGUSER 000128268 EM64L-G09RevD.01 3-Jul-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 250.19069999999988 0 1 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,15,16,9,8,7,6,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s2;s5s8;s7;s7;s6;s6;s1;s10s14;s11s14;s12;s13;s17s18;s1;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30229.inp" -scrdir="/scratch/" chk=000128268.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 000128268 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 16 14 14 14 12 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 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 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 0 2 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 14 20 4 6 8 5 7 21 5 9 12 13 10 11 9 22 23 15 24 16 25 17 26 18 27 15 16 28 29 19 30 19 31 32 33 34 35 1.3609 1.4268 1.3492 1.3828 1.3702 1.3578 1.4445 1.0201 1.3357 1.4078 1.395 1.3949 1.3779 1.3782 1.3735 1.0801 1.0808 1.3948 1.086 1.3948 1.0807 1.3949 1.0844 1.3949 1.087 1.395 1.395 1.0846 1.0868 1.3946 1.0861 1.395 1.0861 1.0861 1.0952 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 6 5 5 7 2 3 3 4 2 2 12 3 3 10 2 2 9 5 5 8 7 7 15 7 7 16 6 6 17 6 6 18 1 1 15 10 10 14 11 11 14 12 12 19 13 13 19 17 17 18 1 1 1 33 33 34 1 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 6 8 8 7 21 21 5 4 9 9 12 13 13 10 11 11 9 22 22 8 23 23 15 24 24 16 25 25 17 26 26 18 27 27 15 16 16 14 28 28 14 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 117.0782 120.8624 113.0963 126.0412 134.166 116.444 109.39 103.5034 125.9454 121.3472 112.7074 119.9892 120.0162 119.9943 118.7921 118.7531 122.4548 106.2152 124.6131 129.1717 104.4777 128.9234 126.5989 118.7776 121.7019 119.5205 118.7765 124.5635 116.66 120.0068 123.5484 116.4448 119.9988 122.3877 117.6135 120.0146 119.9954 119.99 120.0044 116.1716 123.824 119.9967 119.724 120.2792 119.9961 120.0635 119.9404 119.995 120.0384 119.9665 120.0089 120.0033 119.9878 111.5531 111.5573 107.1667 112.2758 106.969 106.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 6 8 4 4 8 8 4 4 6 6 7 7 21 21 5 5 21 21 2 2 3 3 4 4 2 2 13 13 2 2 12 12 3 3 11 11 3 3 10 10 2 2 22 22 7 7 24 24 7 7 25 25 6 6 26 26 6 6 27 27 1 1 16 16 1 1 15 15 12 12 30 30 13 13 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 14 14 20 20 20 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 5 5 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 15 16 33 34 35 5 5 12 13 12 13 9 22 9 22 4 9 4 9 10 11 10 11 3 9 8 23 8 23 17 26 17 26 18 27 18 27 15 24 15 24 16 25 16 25 5 23 5 23 14 28 14 28 14 29 14 29 19 30 19 30 19 31 19 31 10 28 10 28 11 29 11 29 18 32 18 32 17 32 17 32 -0.0025 -179.9303 63.2184 -63.2416 179.9904 179.997 0.0112 -179.987 -0.1441 -0.0032 179.8397 -0.0192 179.9876 179.9959 0.0028 0.1453 -179.9481 -179.8931 0.0135 179.954 -0.0088 -0.0096 -179.9724 179.9146 0.0011 -179.9304 0.0667 -0.0124 179.9847 179.8524 -0.1393 0.0095 -179.9822 -179.8476 0.1217 -0.0047 179.9646 -179.9535 0.0304 0.0079 179.9917 179.9535 -0.0309 -0.0079 -179.9923 0.018 -179.9792 -179.9892 0.0135 -0.0086 -179.9996 -179.9927 0.0162 0.0086 179.9856 179.9942 -0.0288 -0.0142 -179.996 179.978 -0.0038 0.0047 179.9845 -179.966 0.0138 -179.9183 0.072 0.0095 179.9998 179.9183 -0.0586 -0.0095 -179.9864 0.0143 -179.9893 179.9961 -0.0074 -0.0095 179.994 -179.9893 0.0142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 9400 LenP2D= 30218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.46D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01103 0.01337 0.01672 0.01919 0.01961 0.02009 0.02083 0.02113 0.02137 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02165 0.02202 0.02209 0.02224 0.02249 0.02259 0.02274 0.02278 0.02312 0.02353 0.09845 0.10674 0.13953 0.14563 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16038 0.16111 0.20740 0.21737 0.22004 0.22096 0.22442 0.23317 0.23473 0.23887 0.24164 0.24723 0.24939 0.25003 0.25174 0.29437 0.33958 0.34204 0.34216 0.34994 0.35174 0.35200 0.35255 0.35269 0.35273 0.35378 0.35459 0.35542 0.35849 0.35920 0.36714 0.38070 0.41045 0.41939 0.42222 0.42461 0.42702 0.44317 0.44700 0.45761 0.46352 0.46480 0.46501 0.46552 0.46802 0.47645 0.48166 0.48887 0.49134 0.50204 0.53064 0.55004 0.58200 0.60927 RFO step: Lambda=-6.14424099D-07. 1 2 0.00035060 0.00000008 0.00000007 0.00000003 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 R35 R36 R37 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 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 2.66323 2.76162 2.66455 2.69506 2.62108 2.62873 2.67649 1.92713 2.58645 2.72624 2.68142 2.67921 2.68311 2.69221 2.63293 2.05225 2.05596 2.66529 2.07527 2.65583 2.06176 2.66457 2.06808 2.66408 2.06328 2.67690 2.67478 2.06735 2.06837 2.67207 2.07042 2.67262 2.07044 2.06910 2.09466 2.09466 2.07876 2.04435 2.08451 1.94757 2.25111 2.26531 2.00101 2.01687 1.81587 2.16669 2.16800 1.94849 2.10419 2.08590 2.09309 2.05916 2.15177 2.07226 1.87722 2.14170 2.26426 1.83564 2.23366 2.21389 2.11638 2.08987 2.07694 2.09375 2.08084 2.10860 2.09018 2.11216 2.08084 2.08818 2.07344 2.12157 2.17848 2.01894 2.08576 2.08652 2.07892 2.11774 2.11171 2.10447 2.06701 2.10610 2.08112 2.09596 2.10869 2.07995 2.09455 2.08012 2.10050 2.10256 1.94572 1.94572 1.83735 1.90828 1.91275 1.91275 0.00008 -3.14151 1.06893 -1.06906 3.14153 3.14151 0.00003 3.14074 -0.00086 -0.00099 3.14060 -0.00007 3.14141 -3.14154 -0.00005 0.00059 -3.14109 -3.14124 0.00027 3.14120 -0.00042 -0.00016 3.14141 3.14154 0.00002 -3.14158 0.00013 -0.00007 -3.14154 3.14152 -0.00014 -0.00007 3.14145 -3.14155 0.00004 0.00004 -3.14156 3.14159 -0.00002 0.00002 -3.14159 3.14158 -0.00002 -0.00004 3.14155 0.00008 3.14155 -3.14139 0.00008 0.00001 3.14159 -3.14156 0.00002 0.00002 -3.14159 -3.14156 0.00002 0.00005 -3.14159 -3.14148 0.00007 0.00001 3.14159 -3.14157 0.00000 3.14157 -0.00001 -0.00002 3.14158 -3.14158 0.00003 0.00001 -3.14157 0.00000 3.14157 -3.14154 0.00003 -0.00004 3.14158 3.14157 0.00001 0.00001 0.00013 0.00024 -0.00009 0.00000 -0.00011 0.00012 0.00003 0.00002 0.00011 0.00004 0.00003 -0.00011 0.00000 0.00011 0.00002 0.00004 0.00018 0.00000 0.00015 0.00000 0.00007 0.00005 0.00007 0.00003 -0.00001 0.00007 0.00005 0.00002 0.00008 0.00002 0.00010 0.00002 0.00004 -0.00002 -0.00002 0.00008 -0.00003 -0.00002 0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00006 -0.00003 -0.00003 0.00006 -0.00001 0.00004 -0.00003 0.00000 -0.00010 0.00010 0.00002 0.00005 -0.00007 -0.00003 0.00004 -0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00008 -0.00006 0.00004 0.00001 -0.00005 0.00003 0.00003 -0.00006 -0.00005 0.00002 0.00002 0.00001 -0.00005 0.00004 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00006 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00015 0.00028 -0.00012 -0.00022 -0.00004 0.00022 0.00003 -0.00012 -0.00015 -0.00005 0.00002 -0.00009 -0.00003 0.00000 0.00004 -0.00003 0.00009 -0.00002 0.00007 -0.00003 0.00006 0.00000 0.00005 -0.00003 -0.00008 -0.00004 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00007 -0.00008 0.00001 -0.00046 -0.00006 0.00009 -0.00003 0.00024 -0.00005 -0.00019 -0.00019 -0.00003 -0.00009 0.00013 -0.00013 0.00013 0.00000 0.00012 -0.00017 0.00004 -0.00006 0.00009 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00007 0.00009 -0.00001 0.00013 -0.00012 0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00008 -0.00016 0.00008 0.00008 -0.00004 -0.00008 0.00012 -0.00006 0.00010 -0.00004 -0.00003 0.00009 -0.00006 -0.00004 0.00011 -0.00007 0.00004 0.00000 -0.00004 -0.00011 -0.00011 -0.00021 0.00034 0.00003 0.00003 0.00000 -0.00001 0.00015 -0.00014 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -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 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00031 0.00033 -0.00015 0.00009 -0.00019 0.00020 0.00004 0.00012 0.00029 0.00011 0.00002 -0.00023 -0.00002 0.00023 0.00002 0.00012 0.00031 0.00000 0.00027 0.00000 0.00009 0.00015 0.00010 0.00010 0.00001 0.00017 0.00014 0.00006 0.00016 0.00007 0.00024 0.00005 0.00010 -0.00003 -0.00003 0.00025 0.00021 -0.00005 -0.00007 0.00012 -0.00018 0.00029 -0.00011 -0.00007 0.00000 -0.00017 0.00017 0.00006 0.00009 -0.00014 -0.00012 -0.00027 0.00039 0.00019 0.00029 -0.00048 -0.00022 0.00027 -0.00005 -0.00029 0.00036 -0.00008 -0.00011 0.00046 -0.00035 0.00015 0.00013 -0.00028 0.00010 0.00024 -0.00034 -0.00012 0.00003 0.00009 0.00008 -0.00031 0.00023 -0.00016 -0.00001 0.00017 -0.00004 -0.00002 0.00006 0.00001 -0.00006 0.00004 -0.00009 0.00004 0.00005 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0.00012 -0.00011 -0.00011 0.00026 -0.00025 -0.00011 0.00002 0.00009 0.00006 0.00024 -0.00030 -0.00025 -0.00003 -0.00026 0.00029 -0.00007 0.00022 -0.00014 0.00000 -0.00043 0.00043 0.00013 0.00038 -0.00051 -0.00019 0.00027 -0.00007 -0.00031 0.00029 0.00001 -0.00012 0.00059 -0.00047 0.00016 0.00016 -0.00033 0.00012 0.00030 -0.00042 -0.00028 0.00011 0.00017 0.00004 -0.00039 0.00035 -0.00022 0.00010 0.00012 -0.00007 0.00007 0.00000 -0.00003 0.00006 -0.00003 -0.00004 0.00004 0.00001 -0.00024 -0.00024 0.00004 0.00059 -0.00009 -0.00009 -0.00003 -0.00003 0.00023 -0.00019 0.00002 -0.00001 -0.00007 0.00005 0.00008 0.00012 0.00014 0.00015 0.00006 0.00009 0.00000 -0.00019 -0.00010 -0.00014 -0.00005 0.00008 0.00008 0.00002 0.00003 0.00003 -0.00005 0.00006 -0.00005 0.00014 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00017 -0.00006 -0.00007 0.00003 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66332 2.76208 2.66517 2.69478 2.62096 2.62850 2.67691 1.92720 2.58644 2.72638 2.68149 2.67925 2.68279 2.69216 2.63316 2.05230 2.05605 2.66569 2.07526 2.65617 2.06174 2.66472 2.06823 2.66422 2.06336 2.67683 2.67491 2.06748 2.06842 2.67222 2.07046 2.67285 2.07048 2.06921 2.09455 2.09455 2.07902 2.04410 2.08441 1.94759 2.25119 2.26537 2.00125 2.01657 1.81562 2.16666 2.16774 1.94878 2.10412 2.08612 2.09295 2.05916 2.15134 2.07269 1.87735 2.14208 2.26375 1.83545 2.23392 2.21382 2.11607 2.09016 2.07696 2.09363 2.08143 2.10813 2.09034 2.11233 2.08051 2.08830 2.07374 2.12115 2.17820 2.01905 2.08593 2.08656 2.07853 2.11809 2.11149 2.10457 2.06713 2.10604 2.08119 2.09596 2.10866 2.08000 2.09452 2.08008 2.10054 2.10257 1.94548 1.94548 1.83739 1.90887 1.91266 1.91266 0.00006 -3.14154 1.06916 -1.06925 3.14155 3.14150 -0.00004 3.14079 -0.00078 -0.00087 3.14074 0.00008 3.14148 -3.14144 -0.00005 0.00040 -3.14119 -3.14137 0.00022 3.14128 -0.00034 -0.00014 3.14144 3.14157 -0.00002 -3.14152 0.00008 0.00007 -3.14151 3.14154 -0.00012 -0.00007 3.14145 -3.14157 0.00002 0.00004 -3.14155 3.14159 -0.00002 0.00002 3.14159 3.14158 -0.00002 -0.00003 3.14155 -0.00009 3.14149 -3.14147 0.00011 0.00001 3.14159 -3.14157 0.00001 0.00002 -3.14159 -3.14156 0.00002 0.00005 -3.14159 -3.14147 0.00007 0.00001 3.14159 -3.14158 -0.00001 3.14157 -0.00001 -0.00002 3.14159 -3.14159 0.00002 0.00000 -3.14157 0.00000 3.14157 -3.14154 0.00003 -0.00003 3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000044 0.001531 0.000351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.865995e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 14 20 4 6 8 5 7 21 5 9 12 13 10 11 9 22 23 15 24 16 25 17 26 18 27 15 16 28 29 19 30 19 31 32 33 34 35 1.4093 1.4614 1.41 1.4262 1.387 1.3911 1.4163 1.0198 1.3687 1.4427 1.4189 1.4178 1.4198 1.4247 1.3933 1.086 1.088 1.4104 1.0982 1.4054 1.091 1.41 1.0944 1.4098 1.0918 1.4166 1.4154 1.094 1.0945 1.414 1.0956 1.4143 1.0956 1.0949 1.1084 1.1084 1.1 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 4 4 6 5 5 7 2 3 3 4 2 2 12 3 3 10 2 2 9 5 5 8 7 7 15 7 7 16 6 6 17 6 6 18 1 1 15 10 10 14 11 11 14 12 12 19 13 13 19 17 17 18 1 1 1 33 33 34 1 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 6 8 8 7 21 21 5 4 9 9 12 13 13 10 11 11 9 22 22 8 23 23 15 24 24 16 25 25 17 26 26 18 27 27 15 16 16 14 28 28 14 29 29 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 117.1327 119.4338 111.5874 128.9788 129.7925 114.6494 115.5581 104.0416 124.1424 124.2175 111.64 120.5612 119.5133 119.9254 117.9811 123.2873 118.7315 107.5567 122.7106 129.7327 105.1743 127.9792 126.8465 121.2595 119.7405 119.0 119.9628 119.2232 120.8139 119.7586 121.0181 119.2233 119.644 118.7992 121.5568 124.8178 115.6769 119.5054 119.5486 119.1135 121.3378 120.9921 120.5772 118.4307 120.6707 119.2395 120.0898 120.819 119.1721 120.0089 119.1823 120.3498 120.468 111.4817 111.4817 105.2724 109.3362 109.5923 109.5923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 20 20 14 14 14 6 8 4 4 8 8 4 4 6 6 7 7 21 21 5 5 21 21 2 2 3 3 4 4 2 2 13 13 2 2 12 12 3 3 11 11 3 3 10 10 2 2 22 22 7 7 24 24 7 7 25 25 6 6 26 26 6 6 27 27 1 1 16 16 1 1 15 15 12 12 30 30 13 13 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 14 14 20 20 20 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 5 5 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 15 16 33 34 35 5 5 12 13 12 13 9 22 9 22 4 9 4 9 10 11 10 11 3 9 8 23 8 23 17 26 17 26 18 27 18 27 15 24 15 24 16 25 16 25 5 23 5 23 14 28 14 28 14 29 14 29 19 30 19 30 19 31 19 31 10 28 10 28 11 29 11 29 18 32 18 32 17 32 17 0.0049 -179.9953 61.2449 -61.2527 179.9961 179.9951 0.0016 179.9511 -0.0491 -0.0567 179.9431 -0.0041 179.9898 -179.9968 -0.0029 0.0337 -179.9713 -179.9796 0.0154 179.9775 -0.024 -0.0091 179.9894 179.997 0.0014 -179.9994 0.0076 -0.0038 -179.9969 179.9957 -0.0082 -0.0041 179.992 -179.9975 0.0022 0.0023 -179.998 179.9996 -0.0014 0.0011 180.0 179.9994 -0.0012 -0.0021 179.9973 0.0046 179.9978 -179.9887 0.0045 0.0006 179.9999 -179.9984 0.0009 0.0014 -179.9997 -179.9979 0.001 0.0029 -179.9999 -179.9933 0.0039 0.0008 179.9998 -179.9989 0.0001 179.9985 -0.0007 -0.0013 179.9995 -179.9996 0.0015 0.0003 -179.9986 0.0002 179.9988 -179.997 0.0016 -0.002 179.9994 179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,15,16,9,8,7,6,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s2;s5s8;s7;s7;s6;s6;s1;s10s14;s11s14;s12;s13;s17s18;s1;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.029084 0.000000 5.561145 3.435909 0.000000 6.681829 1.349191 2.399405 0.000000 6.579428 2.108592 1.357800 1.335745 0.000000 8.764967 1.382816 4.708362 2.376259 3.434876 0.000000 4.116604 4.420426 1.444541 3.148696 2.581374 5.515686 0.000000 8.715104 1.370182 3.498150 2.268937 2.198920 2.453396 4.779397 0.000000 7.907513 2.194283 2.411321 2.284304 1.407830 3.539776 3.821034 1.373479 0.000000 3.658551 5.724949 2.429548 4.495763 3.753328 6.870782 1.377919 5.926050 4.805408 0.000000 3.658364 4.372538 2.429320 3.024191 3.062527 5.189102 1.378226 5.100872 4.459922 2.415863 0.000000 10.153165 2.405503 5.839547 3.644801 4.500133 1.394961 6.788027 2.887982 4.216486 8.115591 6.557352 0.000000 8.297970 2.405811 5.149178 2.773181 4.072386 1.394939 5.618746 3.700867 4.570033 6.995449 4.955313 2.416056 0.000000 1.360879 6.772337 4.200267 5.423552 5.237467 7.598373 2.755726 7.392270 6.552427 2.416085 2.416011 8.971664 7.265024 0.000000 2.386906 6.786164 3.705161 5.480412 4.954929 7.809302 2.386321 7.153161 6.114357 1.394784 2.789622 9.123301 7.721758 1.395009 0.000000 2.386649 5.691725 3.705106 4.355288 4.454581 6.379923 2.386615 6.486039 5.846791 2.789773 1.394834 7.769791 5.936579 1.394981 2.416080 0.000000 11.017238 3.679119 7.097587 4.792266 5.786944 2.416139 7.929559 4.282282 5.601888 9.286805 7.529837 1.394860 2.789885 9.914152 10.204051 8.635668 0.000000 9.335341 3.679253 6.541328 4.167886 5.460893 2.416023 6.954884 4.867588 5.872572 8.325727 6.184999 2.789706 1.394860 8.401174 8.972908 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12.186898 1.108446 6.726364 11.014765 9.309111 4.738411 6.134363 12.109603 8.751174 2.381582 4.520159 13.594062 10.738980 13.030007 1.808575 0.000000 2.047591 10.092953 7.528343 8.690521 8.616230 10.750482 6.130992 10.795729 9.982502 5.365756 5.729683 12.169408 10.125407 3.330428 3.962135 4.438830 12.933053 11.044785 12.428275 1.100033 7.888504 11.881594 10.415694 6.046378 6.614872 12.763413 9.040691 3.683577 4.498472 14.022725 10.770069 13.182702 1.804568 1.804568 0.000000 0.7457139 0.1376058 0.1162573 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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11325 NPrTT= 58435 LenC2= 9373 LenP2D= 30031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.697509078957 -856.778120957797 -0.080611878840 -856.930417772036 -0.152296814239 -856.426549067999 0.503868704037 -856.939010951988 -0.512461883989 -856.994059766364 -0.055048814376 -856.994949957945 -0.000890191581 -856.995057338900 -0.000107380954 -856.995063345223 -0.000006006323 -856.995065778560 -0.000002433337 -856.995020196201 0.000045582359 -856.995020468050 -0.000000271849 -856.995020360336 0.000000107714 -856.995020535862 -0.000000175526 -856.995020541157 -0.000000005295 -856.995020541369 -0.000000000213 -856.995020541394 -0.000000000025 -856.995020541418 -0.000000000025 -856.995020541 18 8.543059244639e+02 -4.749781103513e+03 1.661411524764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.16285003e-01 -1.24921305e+00 6.24608829e-04 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 8 7 7 7 6 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 1 0.006916582 0.037346990 0.000057244 -0.030899191 -0.010038865 -0.000051722 0.055496681 -0.005551760 -0.000012597 0.024822052 0.029097938 -0.000031307 0.024436375 -0.006239611 -0.000094277 -0.004291757 0.007261275 0.000206800 -0.063651284 -0.029701373 0.000042693 -0.010888377 -0.012392909 -0.000038783 -0.006872503 -0.024142847 0.000060716 0.017133101 -0.005985010 0.000021056 0.004474403 0.037691699 0.000049164 -0.017741950 -0.005947303 -0.000054237 0.010566694 0.018571303 -0.000021426 0.001833125 -0.013816947 -0.000089283 0.001173009 -0.021826110 -0.000010696 -0.004138774 0.011386619 -0.000003705 -0.005046349 -0.002270585 -0.000010626 0.000234636 0.004310210 -0.000016472 -0.012390388 0.012729366 0.000002196 0.016867181 0.008669932 -0.000020303 -0.008180216 -0.003794137 0.000013497 -0.003064434 0.000495399 0.000001268 0.002516466 -0.004036380 0.000018867 -0.000123770 -0.007243869 -0.000004121 -0.009674536 -0.005937680 -0.000012256 0.002682299 -0.007172812 -0.000012419 0.005531974 -0.006065189 -0.000010241 0.006183635 0.002316940 -0.000000984 0.001781090 0.005514426 0.000004403 -0.005654581 -0.002661768 -0.000005152 0.002221435 0.005811390 0.000000505 -0.005001221 0.004432023 0.000014403 0.001289254 -0.008635221 -0.004220362 0.001303542 -0.008647675 0.004230353 0.000155797 0.006472542 -0.000002196 0.063651284 0.013304433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.021141381573 -857.021189991993 -0.000048610420 -857.021188200865 0.000001791129 -857.021129870936 0.000058329929 -857.021129513749 0.000000357187 -857.021130182755 -0.000000669006 -857.021130237891 -0.000000055136 -857.021130250479 -0.000000012588 -857.021130252318 -0.000000001839 -857.021130252347 -0.000000000029 -857.021130252374 -0.000000000027 -857.021130252 11 8.528204811957e+02 -4.709204355907e+03 1.642084310375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -18.782116 -14.079115 -14.033301 -14.012244 -9.968681 -9.956134 -9.950918 -9.944614 -9.943680 -9.943375 -9.912679 -9.910924 -9.908032 -9.907857 -9.904733 -9.903930 -9.903754 -9.902512 -9.893979 -9.890796 -0.964715 -0.956975 -0.874784 -0.797634 -0.766127 -0.748943 -0.722697 -0.683936 -0.678492 -0.671678 -0.658237 -0.627028 -0.580396 -0.575524 -0.554307 -0.539928 -0.528738 -0.508592 -0.499570 -0.478383 -0.460727 -0.459473 -0.438223 -0.412431 -0.409642 -0.407657 -0.404887 -0.396444 -0.394896 -0.384535 -0.378221 -0.374075 -0.372037 -0.359903 -0.355078 -0.346232 -0.327990 -0.320681 -0.309594 -0.308663 -0.305203 -0.272582 -0.269065 -0.238961 -0.238087 -0.230005 -0.219770 -0.217569 -0.197259 -0.154636 -0.057979 -0.039898 -0.031290 -0.011718 0.002044 0.043794 0.045255 0.054679 0.073810 0.095137 0.095772 0.105326 0.107050 0.115801 0.118611 0.119369 0.129867 0.132371 0.139554 0.145847 0.155580 0.161193 0.167256 0.173211 0.178428 0.182706 0.185954 0.201616 0.207651 0.208748 0.221202 0.230337 0.236934 0.241524 0.249534 0.256642 0.263842 0.279556 0.280202 0.284049 0.285789 0.290676 0.301484 0.308199 0.310120 0.316016 0.324891 0.327410 0.330132 0.336720 0.340312 0.342705 0.344977 0.363585 0.368013 0.370052 0.370974 0.375689 0.385661 0.388112 0.391704 0.394574 0.396572 0.404624 0.411347 0.421046 0.422189 0.432059 0.434091 0.434956 0.438062 0.450449 0.452619 0.453271 0.469464 0.478643 0.478990 0.493521 0.498904 0.504671 0.540221 0.576927 0.581151 0.584652 0.598098 0.607655 0.619046 0.627699 0.632498 0.645257 0.650431 0.652223 0.659641 0.672083 0.673431 0.703888 0.732719 0.749518 0.784644 0.790886 0.797612 0.846561 0.863143 0.873964 0.890643 0.903487 0.906926 0.909546 0.928740 0.938403 0.952490 0.966458 0.981930 0.990469 1.001488 1.017554 1.026870 1.035131 1.044215 1.048274 1.082112 1.085131 1.115485 1.133275 1.150696 1.160523 1.212103 1.235882 1.249121 1.292851 1.322299 1.329453 1.345457 1.412356 1.452158 1.474730 1.493695 1.548026 1.595713 1.798489 22.271477 22.296979 22.388693 22.518932 22.520965 22.549059 22.556213 22.557713 22.585626 22.633234 22.637574 22.680070 22.696181 22.720383 22.769867 22.791541 31.487023 31.526828 31.579651 41.568440 29.116623 22.044790 22.045422 22.046661 15.955970 15.956520 15.957111 15.958382 15.955184 15.956954 15.954899 15.955887 15.955919 15.954373 15.956141 15.954804 15.954537 15.954984 15.954376 15.954267 1.893797 2.536315 1.912633 1.666177 1.587668 1.784945 1.741666 1.697284 1.626193 1.635057 1.750004 1.684338 1.567681 1.588942 1.481431 1.672484 1.573507 1.535475 1.236921 1.267684 1.490090 1.640267 1.430220 1.414391 1.399444 1.210930 1.150797 1.364693 1.318029 1.435909 1.268476 1.348183 1.269866 1.385059 1.149772 1.624362 1.022107 1.423069 1.258415 1.450325 1.414902 2.068074 1.410251 1.359263 1.978615 1.164554 1.158563 1.499825 1.555477 1.762304 1.538160 1.379313 1.371763 1.720420 1.729853 1.880902 1.563943 1.672362 1.437866 1.400602 1.211484 1.475164 1.807844 1.898356 1.828385 1.298020 1.382623 1.341442 1.259149 1.272064 1.581077 1.549155 1.405841 1.191301 1.792620 2.192790 1.359455 1.829340 1.468970 1.320661 1.110693 1.071870 1.110255 1.369723 1.310955 1.274344 1.683083 1.281270 1.343248 1.476505 1.845970 1.289462 1.539115 1.817005 2.003716 1.375407 1.530680 1.820205 1.389406 1.330734 1.488204 1.492289 1.366382 2.154446 1.607820 1.774814 1.481378 1.714694 2.172777 1.547029 1.938558 1.492786 1.798867 1.918178 1.490217 2.142815 1.937133 1.753361 2.399423 1.503608 2.082475 2.595437 1.502157 2.025551 2.285973 1.497159 2.303132 2.443693 1.518477 2.491822 2.265226 2.006938 2.478849 2.082459 2.534266 2.506767 3.065500 2.128080 3.122532 2.736366 2.051407 2.125178 2.372052 2.129624 2.052755 2.959153 2.490157 2.270998 2.487146 2.780508 2.462751 2.723083 2.909684 2.748318 2.673696 2.758753 2.745489 2.865640 2.766163 2.735769 2.847433 2.772539 2.851282 2.917715 2.818754 2.887255 2.743086 2.969820 2.972852 2.495370 2.858408 2.699772 2.779447 2.676573 2.721167 2.749331 2.856942 2.655080 2.661956 2.733124 2.858617 2.723297 2.933878 2.971414 3.701899 3.285431 3.265398 3.401101 4.104054 5.377931 57.409636 57.409805 57.407085 57.390726 57.400557 57.408457 57.406237 57.408786 57.407966 57.392500 57.392156 57.396494 57.390317 57.397275 57.381648 57.382985 80.084465 80.070645 80.055355 105.841382 8.528204811957D+02 PT1707.100S Mon Jul 3 01:41:29 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C 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 H -0.238337 -0.159094 -0.450566 -0.106592 0.161998 0.469037 0.517741 -0.152833 -0.504521 -0.510367 -0.319006 -0.366708 -0.381825 0.350144 -0.365936 -0.387549 -0.247940 -0.209812 -0.254759 -0.563877 0.298098 0.256979 0.254688 0.225858 0.301481 0.225202 0.275366 0.249594 0.249805 0.229769 0.232688 0.232712 0.220023 0.219992 0.248546 0.00000 -9.95613 -9.95092 -9.94461 -9.94368 -9.94338 -9.91268 -9.91092 -9.90803 -9.90786 -9.90473 -9.90393 -9.90375 -9.90251 -9.89398 -9.89080 -0.96472 -0.95698 -0.87478 -0.79763 -0.76613 -0.74894 -0.72270 -0.68394 -0.67849 -0.67168 -0.65824 -0.62703 -0.58040 -0.57552 -0.55431 -0.53993 -0.52874 -0.50859 -0.49957 -0.47838 -0.46073 -0.45947 -0.43822 -0.41243 -0.40964 -0.40766 -0.40489 -0.39644 -0.39490 -0.38453 -0.37822 -0.37407 -0.37204 -0.35990 -0.35508 -0.34623 -0.32799 -0.32068 -0.30959 -0.30866 -0.30520 -0.27258 -0.26906 -0.23896 -0.23809 -0.23000 -0.21977 -0.21757 -0.19726 -0.15464 -0.05798 -0.03990 -0.03129 -0.01172 0.00204 0.04379 0.04525 0.05468 0.07381 0.09514 0.09577 0.10533 0.10705 0.11580 0.11861 0.11937 0.12987 0.13237 0.13955 0.14585 0.15558 0.16119 0.16726 0.17321 0.17843 0.18271 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85937 0.94499 0.90232 0.96161 1.14798 1.31903 0.14466 0.37262 0.48340 1.15923 0.83093 0.83412 0.73235 0.93245 0.99102 1.13744 0.08298 0.10132 0.40461 1.15902 0.83127 0.81217 0.74621 0.95606 0.97893 1.21109 0.10157 0.16913 0.48322 1.15993 0.83002 0.89303 0.85449 0.78154 1.09136 0.98155 -0.01218 0.23728 0.33412 1.17432 0.81427 0.77515 0.24982 0.85338 0.88983 0.83889 -0.04586 0.02593 0.20657 1.17437 0.81414 0.76922 0.27652 0.88383 0.87916 0.81857 -0.13698 -0.13672 0.20054 1.17436 0.81412 0.76188 0.31667 0.87035 0.88831 0.82046 -0.12108 -0.18098 0.19910 1.17433 0.81425 0.76390 0.42769 0.97288 0.80913 0.82791 0.08133 0.03535 0.23217 1.17426 0.81424 0.73987 0.55154 0.87917 0.93126 0.84843 0.05709 0.19180 0.29060 1.17432 0.81410 0.74263 0.56667 0.90266 0.92382 0.80322 0.07810 0.19920 0.27072 1.17434 0.81406 0.75101 0.54574 0.96822 0.89007 0.77192 0.12649 0.01399 0.24821 1.17433 0.81415 0.74911 0.52708 0.90080 0.93889 0.79233 0.05493 0.14658 0.26100 1.17435 0.81410 0.75203 0.54491 0.96201 0.89442 0.76846 0.15854 0.06155 0.23643 1.17444 0.81407 0.77302 0.31429 0.85344 0.85657 0.82552 -0.09804 -0.04136 0.20729 1.17432 0.81415 0.74647 0.51768 0.93550 0.89882 0.80201 0.12662 0.02770 0.28571 1.17435 0.81407 0.74802 0.56297 0.90150 0.94660 0.77829 0.02920 0.16504 0.25214 1.17442 0.81413 0.75524 0.53041 0.93692 0.91324 0.75319 0.13462 -0.03460 0.24486 1.17442 0.81413 0.75596 0.52846 0.91486 0.93901 0.74827 -0.04989 0.12727 0.24746 1.17440 0.81419 0.75422 0.53062 0.92155 0.92172 0.76480 0.05329 0.06887 0.25018 1.17435 0.81432 0.74773 0.68466 0.71431 0.95943 0.96171 0.07445 0.21907 0.18810 0.49921 0.19700 0.51303 0.23238 0.51074 0.23858 0.51636 0.27060 0.50869 0.19150 0.51748 0.26113 0.51037 0.21367 0.51614 0.24637 0.51191 0.24336 0.51597 0.25912 0.51565 0.25645 0.51562 0.25454 0.51191 0.27139 0.51191 0.27139 0.51338 0.24402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C 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 H -0.268329 -0.206451 -0.448672 -0.151143 0.217689 0.457359 0.456820 -0.138951 -0.478241 -0.475419 -0.304046 -0.359202 -0.366802 0.320765 -0.328990 -0.372176 -0.222416 -0.199955 -0.253851 -0.538126 0.303789 0.254582 0.250677 0.213044 0.299812 0.221397 0.275958 0.237482 0.244729 0.224912 0.227908 0.229840 0.216704 0.216703 0.242603 0.00000 1.19240246e-01 -1.25141988e+00 3.79334377e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3031 -3.1808 0.0010 3.1952 -82.7941 -99.6462 -126.3453 -4.2392 -0.0027 0.0016 20.1344 3.2824 -23.4168 -4.2392 -0.0027 0.0016 81.7445 -27.1486 -0.0187 -27.4990 -12.3524 -0.0297 4.4275 3.2426 0.0146 -0.0021 -7668.5423 -1677.5895 -143.5347 73.9474 0.5445 -130.6285 -0.0002 0.6301 -0.0185 -1806.7548 -1802.1344 -385.6371 0.0039 0.1143 10.6478 0 -857.0211303 5.277E-9 9.407E-5 14.9694672,2.4403592,-17.4098264,-3.1517152,-0.0020097,0.0012171 C01 [X(C16H15N3O1)] 0.1192402 -1.2514199 0.0003793 @ -0.000108866 0.000042926 -0.000001153 -0.000303957 -0.000052205 0.000005312 -0.000257597 -0.000069514 0.000003650 0.000270664 0.000133241 0.000002654 0.000088661 0.000103089 -0.000008941 0.000144526 -0.000083739 0.000002135 0.000342950 0.000126449 -0.000003385 -0.000096529 0.000152687 -0.000008164 0.000081634 -0.000173085 0.000006030 -0.000251515 -0.000188761 -0.000000238 -0.000218405 -0.000215462 0.000000733 0.000073741 0.000018726 0.000001048 -0.000010471 -0.000092950 -0.000001441 -0.000001551 -0.000061611 0.000000463 0.000105081 0.000222700 -0.000000266 0.000042979 0.000159718 0.000000055 -0.000071301 -0.000049770 -0.000000099 0.000077111 0.000071017 -0.000000171 -0.000063325 0.000026191 -0.000000353 0.000117698 -0.000180252 0.000000424 0.000041276 -0.000014530 0.000002330 0.000010058 -0.000064673 -0.000001146 -0.000014414 -0.000042248 0.000000403 0.000024737 0.000007171 -0.000000108 0.000018670 0.000063419 0.000000029 -0.000044836 -0.000046225 -0.000000011 0.000017762 0.000047964 -0.000000116 0.000035516 -0.000053123 0.000000208 -0.000009850 0.000021707 0.000000032 -0.000019248 -0.000008359 -0.000000016 0.000001136 0.000013284 0.000000053 -0.000029154 0.000026923 0.000000067 -0.000022610 0.000044081 -0.000009208 -0.000022710 0.000044034 0.000009032 0.000052139 0.000071178 0.000000157 250.19069999999988 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,15,16,9,8,7,6,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s2;s5s8;s7;s7;s6;s6;s1;s10s14;s11s14;s12;s13;s17s18;s1;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000128268 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,15,16,9,8,7,6,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s2;s5s8;s7;s7;s6;s6;s1;s10s14;s11s14;s12;s13;s17s18;s1;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30747.inp" -scrdir="/scratch/" chk=000128268-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 000128268 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 16 14 14 14 12 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 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 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 0 2 2 2 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000094 0.002983 0.001156 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.258162e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.2784076032 230 540 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,15,16,9,8,7,6,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s2;s5s8;s7;s7;s6;s6;s1;s10s14;s11s14;s12;s13;s17s18;s1;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.055412 0.000000 5.667793 3.543177 0.000000 6.657419 1.410021 2.438350 0.000000 6.659810 2.190423 1.391064 1.368690 0.000000 8.704274 1.426164 4.831880 2.449186 3.545734 0.000000 4.251724 4.411850 1.416336 3.066036 2.542239 5.496357 0.000000 8.799936 1.387016 3.595979 2.313237 2.252733 2.538967 4.787952 0.000000 8.058441 2.242977 2.504670 2.326139 1.442664 3.640473 3.855976 1.393286 0.000000 3.767102 5.781558 2.430838 4.468079 3.772597 6.908387 1.419841 6.015027 4.919309 0.000000 3.699509 4.365013 2.500107 2.960841 3.090947 5.135760 1.424656 5.124769 4.531967 2.447514 0.000000 10.123111 2.470879 6.014038 3.751069 4.654096 1.418947 6.816770 3.023531 4.366179 8.212540 6.540589 0.000000 8.108571 2.456867 5.222768 2.817515 4.153536 1.417776 5.533734 3.785236 4.657336 6.942512 4.818429 2.455751 0.000000 1.409320 6.807878 4.260964 5.398668 5.289778 7.576855 2.845842 7.466342 6.671489 2.442641 2.455040 8.987550 7.138534 0.000000 2.504506 6.845231 3.737012 5.463076 4.996843 7.831952 2.466482 7.248297 6.241520 1.410412 2.836901 9.197555 7.643621 1.416555 0.000000 2.391298 5.689022 3.768289 4.305818 4.491756 6.314516 2.450463 6.518350 5.930167 2.809229 1.405403 7.733102 5.774156 1.415433 2.446438 0.000000 10.905015 3.755136 7.263174 4.896087 5.941136 2.446985 7.934138 4.431743 5.761889 9.349570 7.473112 1.410031 2.826104 9.872098 10.231754 8.543819 0.000000 9.078874 3.744589 6.626460 4.227283 5.559350 2.444325 6.870144 4.978019 5.983075 8.263399 6.033699 2.822939 1.409768 8.235862 8.870285 6.833991 2.439216 0.000000 10.445685 4.261779 7.536951 5.098793 6.330283 2.835649 7.969060 5.251195 6.458545 9.383757 7.268400 2.453905 2.455736 9.549658 10.097736 8.162584 1.413998 1.414290 0.000000 1.461387 9.256650 6.524102 7.847044 7.667371 10.008875 5.148054 9.878657 9.003256 4.297361 4.903072 11.423444 9.494296 2.449566 2.887878 3.723997 12.267208 10.506652 11.860967 0.000000 6.162404 4.214117 1.019794 3.304869 2.039200 5.584841 2.071779 3.949184 2.641085 2.544462 3.378773 6.655695 6.121428 4.762113 3.952365 4.522189 7.969246 7.530981 8.361584 6.833161 0.000000 9.883978 2.175137 4.634502 3.341185 3.322441 2.877599 5.863532 1.086004 2.248341 7.063371 6.203571 2.822088 4.269636 8.552320 8.318505 7.592706 4.188250 5.265653 5.246338 10.963795 4.887739 0.000000 8.576803 3.298676 2.909181 3.374054 2.279627 4.662911 4.325511 2.223274 1.087966 5.149213 5.242119 5.243105 5.734546 7.169348 6.539504 6.602595 6.652659 7.043020 7.448339 9.389661 2.638580 2.740121 0.000000 4.664013 6.182875 2.645887 4.988248 4.032961 7.429342 2.183797 6.173242 4.928234 1.098188 3.445568 8.652071 7.641626 3.433001 2.167284 3.907392 9.873553 9.006695 10.042715 4.949028 2.311184 7.160380 4.920640 0.000000 4.567283 3.550640 2.744460 2.217651 2.805313 4.145619 2.176630 4.514968 4.204718 3.434600 1.091037 5.562657 3.735563 3.446312 3.927920 2.176335 6.428010 4.943074 6.181400 5.865269 3.746379 5.557680 5.080508 4.345648 0.000000 10.717908 2.723538 6.138773 4.126138 4.747751 2.193512 7.122343 2.733077 4.125519 8.468642 7.054567 1.094381 3.454187 9.507578 9.566216 8.332059 2.166240 3.917199 3.438019 11.956925 6.635087 2.159376 4.835404 8.777711 6.159670 0.000000 7.030325 2.661557 4.638776 2.430929 3.792660 2.166489 4.717059 4.047030 4.616044 6.093653 3.846472 3.436893 1.091844 6.097212 6.683373 4.715478 3.917768 2.188761 3.452822 8.426990 5.607946 4.752618 5.701222 6.879328 2.755483 4.347863 0.000000 2.799065 7.858052 4.595475 6.494695 5.922444 8.889524 3.447639 8.171552 7.082128 2.165071 3.930702 10.241337 8.733370 2.194400 1.093993 3.448070 11.301327 9.964231 11.188244 2.590334 4.624075 9.225446 7.260308 2.475102 5.021667 10.569888 7.777149 0.000000 2.565696 6.039289 4.670210 4.737491 5.189582 6.431926 3.447649 7.034770 6.628014 3.903596 2.176736 7.838494 5.663786 2.162550 3.429084 1.094533 8.487201 6.546428 7.931152 4.022902 5.501801 8.078385 7.398565 5.001705 2.521081 8.554102 4.572640 4.343923 0.000000 11.991928 4.635111 8.176697 5.868934 6.821167 3.436048 8.928795 5.092682 6.471674 10.336613 8.529967 2.167433 3.921699 10.942886 11.263340 9.625181 1.095617 3.435434 2.180177 13.346912 8.821248 4.637513 7.271230 10.809834 7.496687 2.479490 5.013309 12.324536 9.581919 0.000000 8.877430 4.620801 7.149841 4.856363 6.222570 3.433296 7.188761 5.924884 6.820965 8.531366 6.175548 3.918553 2.166478 8.184063 8.975043 6.768675 3.434859 1.095632 2.179583 10.331038 8.107535 6.297850 7.900192 9.365814 5.111670 5.012830 2.515364 10.062868 6.312232 4.345594 0.000000 11.238060 5.356693 8.604002 6.166343 7.415852 3.930566 8.981462 6.327465 7.550191 10.389006 8.206613 3.445684 3.447748 10.418587 11.043336 9.014609 2.182381 2.183906 1.094917 12.673905 9.443144 6.265596 8.532711 11.081126 7.115601 4.339279 4.360859 12.136826 8.690378 2.516533 2.517442 0.000000 2.133239 9.402664 6.512974 8.002007 7.713517 10.227909 5.198613 9.938555 8.995826 4.220197 5.133390 11.628899 9.796763 2.773542 2.872413 4.092010 12.526706 10.858848 12.186973 1.108446 6.726253 11.014967 9.309268 4.738375 6.134249 12.109450 8.751471 2.381580 4.520071 13.593967 10.739251 13.030088 0.000000 2.133240 9.402615 6.513053 8.002040 7.713506 10.227858 5.198690 9.938425 8.995720 4.220254 5.133486 11.628954 9.796582 2.773598 2.872458 4.092093 12.526737 10.858669 12.186898 1.108446 6.726364 11.014764 9.309110 4.738411 6.134362 12.109602 8.751174 2.381582 4.520159 13.594062 10.738980 13.030006 1.808575 0.000000 2.047591 10.092954 7.528344 8.690522 8.616230 10.750482 6.130993 10.795730 9.982503 5.365757 5.729684 12.169409 10.125408 3.330429 3.962136 4.438831 12.933054 11.044785 12.428275 1.100034 7.888505 11.881595 10.415695 6.046378 6.614872 12.763414 9.040691 3.683578 4.498472 14.022726 10.770070 13.182703 1.804569 1.804569 0.000000 C16H15N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:20,19,17,18,12,13,10,11,15,16,9,8,7,6,14,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s2;s5s8;s7;s7;s6;s6;s1;s10s14;s11s14;s12;s13;s17s18;s1;s3;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7457138 0.1376058 0.1162573 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= 11325 NPrTT= 58435 LenC2= 9373 LenP2D= 30031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.740944683359 -856.797045587338 -0.056100903978 -856.949713656665 -0.152668069327 -856.372903639991 0.576810016673 -856.957102228966 -0.584198588975 -857.020094744497 -0.062992515531 -857.021075203224 -0.000980458727 -857.021141005226 -0.000065802002 -857.021154578289 -0.000013573062 -857.021114810796 0.000039767493 -857.021114645667 0.000000165129 -857.021115099538 -0.000000453871 -857.021115136593 -0.000000037055 -857.021115180699 -0.000000044106 -857.021115181390 -0.000000000691 -857.021115181449 -0.000000000059 -857.021115181447 0.000000000002 -857.021115181 17 8.528205882757e+02 -4.709204482027e+03 1.642084370967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036496. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 8.53D+02 1.87D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.49D+02 2.61D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 9.25D-01 7.88D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.69D-04 1.59D-03. 84 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 6.48D-08 2.02D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.66D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.30D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.944 11.376 228.283 0.019 0.008 80.644 598.435 32.023 496.041 0.014 0.022 120.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2436.700S Mon Jul 3 01:51:58 2017 -18.78212 -14.07912 -14.03330 -14.01224 -9.96868 -9.95613 -9.95092 -9.94461 -9.94368 -9.94337 -9.91268 -9.91092 -9.90803 -9.90786 -9.90473 -9.90393 -9.90375 -9.90251 -9.89398 -9.89079 -0.96472 -0.95698 -0.87478 -0.79763 -0.76612 -0.74894 -0.72270 -0.68394 -0.67849 -0.67168 -0.65824 -0.62703 -0.58040 -0.57552 -0.55431 -0.53993 -0.52874 -0.50859 -0.49957 -0.47838 -0.46073 -0.45947 -0.43822 -0.41243 -0.40964 -0.40766 -0.40489 -0.39644 -0.39490 -0.38453 -0.37822 -0.37407 -0.37204 -0.35990 -0.35508 -0.34623 -0.32799 -0.32068 -0.30959 -0.30866 -0.30520 -0.27258 -0.26906 -0.23896 -0.23809 -0.23001 -0.21977 -0.21757 -0.19726 -0.15464 -0.05798 -0.03990 -0.03129 -0.01172 0.00204 0.04379 0.04526 0.05468 0.07381 0.09514 0.09577 0.10533 0.10705 0.11580 0.11861 0.11937 0.12987 0.13237 0.13955 0.14585 0.15558 0.16119 0.16726 0.17321 0.17843 0.18271 0.18596 0.20162 0.20765 0.20875 0.22120 0.23034 0.23693 0.24153 0.24954 0.25665 0.26384 0.27957 0.28021 0.28405 0.28579 0.29069 0.30148 0.30820 0.31012 0.31602 0.32490 0.32741 0.33013 0.33672 0.34032 0.34271 0.34497 0.36358 0.36801 0.37005 0.37097 0.37569 0.38566 0.38811 0.39172 0.39457 0.39660 0.40465 0.41135 0.42107 0.42219 0.43208 0.43410 0.43496 0.43807 0.45045 0.45262 0.45327 0.46946 0.47864 0.47899 0.49352 0.49890 0.50467 0.54022 0.57693 0.58115 0.58465 0.59810 0.60766 0.61905 0.62770 0.63250 0.64525 0.65043 0.65220 0.65964 0.67208 0.67341 0.70389 0.73271 0.74952 0.78465 0.79089 0.79761 0.84656 0.86314 0.87397 0.89064 0.90349 0.90693 0.90955 0.92874 0.93840 0.95249 0.96646 0.98193 0.99047 1.00149 1.01755 1.02687 1.03513 1.04421 1.04827 1.08211 1.08513 1.11549 1.13328 1.15070 1.16052 1.21210 1.23588 1.24912 1.29285 1.32230 1.32945 1.34546 1.41236 1.45216 1.47472 1.49369 1.54803 1.59572 1.79848 22.27148 22.29698 22.38869 22.51893 22.52096 22.54906 22.55622 22.55772 22.58563 22.63324 22.63758 22.68007 22.69618 22.72039 22.76987 22.79154 31.48702 31.52683 31.57965 41.56844 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N N C 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 H -0.268324 -0.206480 -0.448672 -0.151140 0.217711 0.457366 0.456814 -0.138944 -0.478247 -0.475437 -0.304031 -0.359189 -0.366793 0.320717 -0.328934 -0.372190 -0.222422 -0.199953 -0.253844 -0.538112 0.303794 0.254580 0.250681 0.213047 0.299804 0.221391 0.275946 0.237473 0.244732 0.224914 0.227906 0.229836 0.216701 0.216700 0.242598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.268324 -0.206480 -0.144877 -0.151140 0.217711 0.457366 0.456814 0.115636 -0.227566 -0.262390 -0.004227 -0.137798 -0.090847 0.320717 -0.091461 -0.127458 0.002493 0.027953 -0.024008 0.137888 0.00000 1.00485336e-01 1.25304081e+00 -3.80216999e-04 3.61943610e+02 1.13758848e+01 2.28283056e+02 1.91551641e-02 8.09671270e-03 8.06436388e+01 -2.7055 -0.0009 0.0002 0.0008 3.4858 8.5419 25.6301 37.2976 49.1872 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2600 37.2521 49.1858 50.4441 86.7009 102.9093 142.9805 155.4478 195.8610 231.9621 244.1883 284.4888 301.5923 319.3147 366.1679 381.9531 405.3087 416.0966 443.9501 473.3666 497.3994 506.1451 529.8507 554.5422 599.0738 614.0536 627.5210 667.7888 675.5901 690.4407 718.5361 733.0059 733.5035 762.3109 783.5296 794.9642 827.8165 840.4550 843.8192 845.3425 909.7677 910.4782 923.9447 970.2160 975.9084 983.2210 986.7976 990.2408 992.9889 1002.3089 1023.1210 1035.0496 1072.3381 1084.1720 1112.1105 1120.2019 1157.1290 1171.1159 1181.9326 1186.3201 1218.6047 1220.0816 1228.4266 1264.5818 1308.1233 1324.9815 1331.1485 1377.9437 1386.9833 1401.4894 1429.8078 1437.0600 1451.0072 1455.5800 1465.3757 1474.3545 1495.7960 1504.6441 1543.8779 1570.4682 1595.3843 1597.3393 1615.2851 1636.0965 2950.7329 3034.1662 3107.5014 3121.2126 3130.5047 3139.9516 3155.3521 3157.6172 3161.3630 3168.5376 3188.0046 3192.0431 3221.6986 3252.0773 3566.1936 3.7129 3.5257 5.7140 4.5416 4.0761 4.4740 5.1581 4.1897 4.1601 2.0306 1.7678 4.2322 6.1406 4.6977 4.0266 6.0778 2.8721 3.0691 4.8848 4.5052 1.9445 2.1100 1.8786 5.2196 3.9934 6.4339 7.0952 3.8109 6.2762 1.9542 3.3258 5.4757 1.4443 1.6917 6.4440 1.4097 1.3831 1.3368 5.6242 1.4619 1.4162 1.3960 7.3459 1.3595 1.3136 5.7971 6.0123 6.4523 1.3123 2.9238 2.4765 2.2105 1.3850 1.6435 1.2610 1.3540 1.3319 1.0569 1.2633 1.1998 2.4784 2.3499 2.1455 2.7554 1.4498 1.3806 3.1188 5.9722 7.6256 4.3540 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