Gaussian 09 GINC-KIMIK2025 CBGUSER 000264781 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.1921999999998 0 1 AuxInfo=1/0/N:13,14,16,17,10,11,18,19,23,21,9,12,20,15,22,6,8,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1/rA:40OOO1NNNN2N2C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s5s6;s12s13;s12s14;s1s10;s2s11;s7s15;s5s7;s3s8s20;s6s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s21;s6;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19291.inp" -scrdir="/scratch/" chk=000264781.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264781 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 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 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 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 23 18 39 19 40 22 9 10 11 12 15 21 15 23 37 20 21 22 23 13 14 18 24 25 19 26 27 16 17 16 28 17 29 20 30 31 32 33 34 35 22 36 38 1.4423 0.9768 1.4427 0.9764 1.2013 1.3862 1.4814 1.4828 1.4338 1.3958 1.4365 1.3957 1.4311 1.0125 1.3957 1.3384 1.4615 1.2953 1.4254 1.4254 1.5366 1.1116 1.1265 1.5362 1.1117 1.1266 1.4067 1.4071 1.3857 1.0871 1.3853 1.0877 1.4216 1.0923 1.0925 1.1046 1.1048 1.1044 1.1046 1.4699 1.0791 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 18 19 9 9 10 12 12 15 15 15 23 20 22 4 4 13 4 4 4 18 18 24 4 4 4 19 19 26 5 5 16 9 9 16 9 9 17 5 5 6 12 12 13 12 12 14 1 1 1 10 10 32 2 2 2 11 11 34 7 7 15 5 5 7 3 3 8 6 6 8 1 2 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 40 10 11 11 15 21 21 23 37 37 21 23 13 14 14 18 24 25 24 25 25 19 26 27 26 27 27 16 17 17 16 28 28 17 29 29 6 20 20 13 30 30 14 31 31 10 32 33 32 33 33 11 34 35 34 35 35 15 22 22 7 36 36 8 20 20 8 38 38 110.2224 110.2421 122.6219 122.6739 114.31 126.8216 127.6215 105.5568 114.9468 121.1741 123.8579 106.6864 124.8609 120.7809 120.6833 118.5219 112.0325 110.4809 107.8938 110.5773 108.9729 106.6895 111.0304 111.0671 108.4939 110.5611 108.937 106.6061 119.8992 119.7451 120.3489 120.5213 120.2449 119.233 120.5754 120.1171 119.307 130.3015 106.8645 122.834 120.039 119.8491 120.111 119.9914 119.8366 120.172 104.553 109.1135 108.8331 112.7559 111.385 109.9866 104.5189 109.0417 108.8758 112.7504 111.3705 110.0636 109.5106 129.5218 120.9676 111.3817 121.5156 127.1024 119.0621 128.7935 112.1444 124.2454 114.2011 121.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 39 39 39 40 40 40 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 21 21 12 12 21 21 12 12 15 15 23 23 37 37 15 15 37 37 21 21 20 20 23 23 22 22 4 4 14 14 4 4 13 13 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 17 17 5 5 16 16 9 9 28 28 9 9 29 29 5 5 6 6 7 7 15 15 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 18 18 18 19 19 19 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 21 21 21 21 15 15 15 15 23 23 23 23 20 20 21 21 22 22 23 23 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 10 32 33 11 34 35 13 14 13 14 18 24 25 18 24 25 19 26 27 19 26 27 16 17 16 17 6 20 6 20 7 36 7 36 5 20 5 20 8 38 8 38 15 22 5 36 3 20 6 38 16 28 16 28 17 29 17 29 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 7 22 7 22 3 8 3 8 -179.7051 -58.8473 61.1793 178.7737 -60.4304 59.6724 1.6281 -179.7502 174.0082 -7.3701 86.5899 -37.1825 -153.4613 -86.375 149.8526 33.5738 98.4197 -25.0382 -141.8962 -88.6196 147.9226 31.0646 77.5579 -103.3843 -102.3142 76.7436 0.0824 -179.8609 179.9772 0.0339 179.8867 0.0714 -0.007 -179.8222 179.8214 -0.2433 1.4319 -178.6328 0.3713 -179.8433 178.7119 -1.5026 0.0452 179.9766 -0.0235 179.779 -179.8936 0.0959 -0.311 179.9187 178.7094 -1.6077 0.0585 179.7414 -178.6113 1.6611 0.041 -179.6866 81.272 -37.1357 -161.3517 -155.0096 86.5827 -37.6333 -38.0444 -156.4521 79.3319 82.8274 -35.47 -159.7726 -153.4253 88.2773 -36.0253 -36.592 -154.8894 80.808 179.6181 -0.0524 0.5661 -179.1044 -179.52 0.4398 -0.4665 179.4933 -0.3601 179.3095 179.9538 -0.3766 0.1624 -179.7973 179.8922 -0.0675 -0.0498 -179.9881 -179.9983 0.0634 0.0893 -179.8989 -179.9861 0.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12045 LenP2D= 38100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.72D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00283 0.00306 0.00332 0.00761 0.00866 0.00993 0.01127 0.01173 0.01385 0.01461 0.01513 0.01662 0.01719 0.01768 0.01823 0.01846 0.01854 0.01963 0.01983 0.02036 0.02113 0.02147 0.02161 0.02175 0.02288 0.02623 0.03938 0.04187 0.04367 0.05226 0.05398 0.05441 0.05502 0.05660 0.05901 0.06105 0.09552 0.09605 0.10838 0.11158 0.12239 0.13070 0.13126 0.13489 0.15242 0.15845 0.15996 0.15999 0.16005 0.16024 0.16058 0.16156 0.16600 0.20304 0.21902 0.22012 0.22088 0.22152 0.22496 0.23067 0.23295 0.24228 0.24552 0.24814 0.24956 0.24994 0.25049 0.25518 0.25717 0.26115 0.29063 0.29641 0.30938 0.31405 0.31506 0.32719 0.33107 0.33165 0.33178 0.33232 0.33444 0.33476 0.33879 0.34325 0.34529 0.34551 0.34745 0.35160 0.35400 0.35782 0.36256 0.36622 0.39062 0.39272 0.39673 0.39850 0.40231 0.40774 0.41405 0.43456 0.43670 0.43820 0.45160 0.45556 0.45974 0.46182 0.48778 0.50288 0.52045 0.52510 0.55318 0.64486 0.91069 RFO step: Lambda=-2.27420378D-08. 1 2 3 0.00104239 0.00000106 0.00000000 0.00000095 0.00000003 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 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.78284 1.86909 2.78358 1.86919 2.37432 2.63416 2.78675 2.78735 2.71974 2.62577 2.68428 2.61378 2.65835 1.93255 2.66513 2.52792 2.76884 2.48050 2.71475 2.71532 2.90448 2.08952 2.08339 2.90361 2.08926 2.08343 2.67626 2.67330 2.65502 2.06489 2.65355 2.06494 2.66437 2.07221 2.07046 2.09695 2.10087 2.09724 2.10076 2.78119 2.05470 2.07392 1.91983 1.91900 2.12516 2.12470 2.03328 2.21889 2.23230 1.83199 2.01610 2.13644 2.13026 1.83978 2.13280 2.12261 2.12226 2.03831 1.98878 1.92296 1.87961 1.91057 1.89795 1.85912 1.98864 1.92220 1.88011 1.90986 1.89875 1.85951 2.10322 2.10347 2.07642 2.11850 2.10207 2.06208 2.12033 2.10121 2.06144 2.25540 1.88079 2.14665 2.10670 2.09104 2.08451 2.10604 2.08652 2.09049 1.85497 1.93694 1.93381 1.93375 1.90151 1.90245 1.85587 1.93606 1.93442 1.93363 1.90105 1.90243 1.90511 2.27551 2.10253 1.96711 2.11349 2.20225 2.09982 2.20523 1.97814 2.19001 2.00032 2.09285 -3.04835 -0.94455 1.17155 -3.07997 -0.97627 1.13962 -0.08745 3.05724 3.04360 -0.09490 1.51291 -0.64232 -2.66340 -1.61866 2.50929 0.48821 1.52300 -0.63060 -2.65202 -1.62860 2.50097 0.47956 0.97539 -2.17962 -2.16838 0.95979 0.02674 3.14027 -3.11307 0.00046 -3.14100 0.02681 -0.00121 -3.11658 3.11998 0.01025 0.00777 -3.10196 0.00455 -3.13948 3.11687 -0.02716 -0.00108 3.13159 0.00142 3.11519 -3.13594 0.00363 -0.01149 3.13266 -3.13361 -0.02780 0.00503 3.11084 -3.13969 -0.01990 0.00485 3.12464 1.17570 -0.93015 -3.02298 -2.94555 1.23178 -0.86105 -0.92090 -3.02675 1.16360 1.17513 -0.93014 -3.02257 -2.94776 1.23015 -0.86228 -0.92258 -3.02785 1.16290 3.13727 0.04257 0.00889 -3.08581 -3.12743 0.03176 0.00095 -3.12305 -0.01200 3.08287 -3.11861 -0.02373 -0.00788 3.11608 -3.12815 -0.00419 0.00036 -3.13334 3.11604 -0.01767 0.01777 -3.12166 -3.13361 0.01015 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 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 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00001 0.00024 -0.00003 0.00021 -0.00004 -0.00009 0.00000 -0.00005 0.00009 -0.00014 0.00007 -0.00016 -0.00003 0.00002 -0.00012 -0.00007 -0.00004 0.00002 -0.00009 -0.00003 0.00013 0.00004 0.00005 -0.00004 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00005 -0.00004 0.00007 0.00005 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00005 -0.00003 -0.00004 0.00007 -0.00004 0.00007 -0.00001 0.00000 -0.00008 0.00009 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00012 0.00014 -0.00005 0.00000 0.00002 0.00010 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-0.00022 2.78284 1.86910 2.78361 1.86920 2.37428 2.63415 2.78674 2.78733 2.71973 2.62576 2.68430 2.61381 2.65833 1.93256 2.66512 2.52792 2.76885 2.48051 2.71476 2.71532 2.90444 2.08954 2.08337 2.90359 2.08928 2.08343 2.67627 2.67329 2.65502 2.06488 2.65354 2.06494 2.66436 2.07222 2.07046 2.09696 2.10089 2.09724 2.10077 2.78121 2.05470 2.07392 1.91978 1.91896 2.12523 2.12474 2.03317 2.21890 2.23230 1.83199 2.01610 2.13639 2.13029 1.83979 2.13280 2.12262 2.12228 2.03829 1.98877 1.92301 1.87958 1.91053 1.89802 1.85908 1.98871 1.92219 1.88010 1.90978 1.89884 1.85944 2.10322 2.10346 2.07642 2.11851 2.10205 2.06208 2.12035 2.10121 2.06144 2.25541 1.88079 2.14664 2.10669 2.09105 2.08450 2.10604 2.08651 2.09050 1.85499 1.93682 1.93395 1.93370 1.90151 1.90247 1.85597 1.93598 1.93444 1.93364 1.90100 1.90243 1.90511 2.27550 2.10254 1.96710 2.11348 2.20227 2.09983 2.20523 1.97812 2.19002 2.00034 2.09282 -3.05202 -0.94834 1.16780 -3.08166 -0.97792 1.13793 -0.08752 3.05733 3.04363 -0.09470 1.51321 -0.64201 -2.66304 -1.61847 2.50950 0.48847 1.52299 -0.63056 -2.65188 -1.62852 2.50111 0.47980 0.97430 -2.18076 -2.16969 0.95843 0.02652 3.14027 -3.11311 0.00064 -3.14102 0.02694 -0.00141 -3.11663 3.12031 0.01033 0.00844 -3.10153 0.00441 -3.13945 3.11639 -0.02746 -0.00109 3.13157 0.00155 3.11516 -3.13574 0.00380 -0.01148 3.13249 -3.13346 -0.02777 0.00502 3.11071 -3.13983 -0.02000 0.00487 3.12471 1.17497 -0.93072 -3.02354 -2.94625 1.23125 -0.86157 -0.92163 -3.02732 1.16305 1.17485 -0.93040 -3.02280 -2.94806 1.22987 -0.86253 -0.92297 -3.02822 1.16257 3.13720 0.04266 0.00887 -3.08567 -3.12735 0.03181 0.00098 -3.12305 -0.01199 3.08273 -3.11848 -0.02376 -0.00792 3.11607 -3.12823 -0.00424 0.00025 -3.13344 3.11613 -0.01757 0.01753 -3.12187 -3.13386 0.00993 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.005387 0.001042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.160263e-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 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 23 18 39 19 40 22 9 10 11 12 15 21 15 23 37 20 21 22 23 13 14 18 24 25 19 26 27 16 17 16 28 17 29 20 30 31 32 33 34 35 22 36 38 1.4726 0.9891 1.473 0.9891 1.2564 1.3939 1.4747 1.475 1.4392 1.3895 1.4205 1.3832 1.4067 1.0227 1.4103 1.3377 1.4652 1.3126 1.4366 1.4369 1.537 1.1057 1.1025 1.5365 1.1056 1.1025 1.4162 1.4147 1.405 1.0927 1.4042 1.0927 1.4099 1.0966 1.0956 1.1097 1.1117 1.1098 1.1117 1.4717 1.0873 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 18 19 9 9 10 12 12 15 15 15 23 20 22 4 4 13 4 4 4 18 18 24 4 4 4 19 19 26 5 5 16 9 9 16 9 9 17 5 5 6 12 12 13 12 12 14 1 1 1 10 10 32 2 2 2 11 11 34 7 7 15 5 5 7 3 3 8 6 6 8 1 2 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 39 40 10 11 11 15 21 21 23 37 37 21 23 13 14 14 18 24 25 24 25 25 19 26 27 26 27 27 16 17 17 16 28 28 17 29 29 6 20 20 13 30 30 14 31 31 10 32 33 32 33 33 11 34 35 34 35 35 15 22 22 7 36 36 8 20 20 8 38 38 109.9981 109.9508 121.7629 121.7362 116.4984 127.1333 127.9014 104.9652 115.514 122.409 122.0548 105.4116 122.2005 121.6166 121.5968 116.7864 113.9488 110.1773 107.6937 109.4675 108.7444 106.52 113.9407 110.134 107.7221 109.4269 108.7906 106.5423 120.5057 120.5197 118.9702 121.3812 120.4397 118.1485 121.4861 120.3906 118.112 129.2248 107.7614 122.994 120.7049 119.8077 119.4334 120.6673 119.5486 119.7764 106.2818 110.9785 110.7994 110.7958 108.9487 109.0024 106.3333 110.9281 110.8343 110.7886 108.9224 109.001 109.1546 130.3774 120.4661 112.7072 121.0939 126.1796 120.3105 126.3504 113.339 125.4786 114.61 119.9113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 39 39 39 40 40 40 10 10 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 15 21 21 12 12 21 21 12 12 15 15 23 23 37 37 15 15 37 37 21 21 20 20 23 23 22 22 4 4 14 14 4 4 13 13 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 17 17 5 5 16 16 9 9 28 28 9 9 29 29 5 5 6 6 7 7 15 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 18 18 18 19 19 19 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 21 21 21 21 15 15 15 15 23 23 23 23 20 20 21 21 22 22 23 23 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 10 32 33 11 34 35 13 14 13 14 18 24 25 18 24 25 19 26 27 19 26 27 16 17 16 17 6 20 6 20 7 36 7 36 5 20 5 20 8 38 8 38 15 22 5 36 3 20 6 38 16 28 16 28 17 29 17 29 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 7 22 7 22 3 8 3 -174.6576 -54.1188 67.1251 -176.4695 -55.9361 65.2956 -5.0106 175.1667 174.3853 -5.4374 86.6833 -36.8024 -152.6015 -92.7426 143.7717 27.9726 87.2618 -36.1309 -151.9495 -93.3122 143.2951 27.4766 55.8858 -124.8832 -124.2391 54.9918 1.5322 179.9244 -178.3658 0.0264 -179.9661 1.5363 -0.0692 -178.5668 178.7617 0.5874 0.4453 -177.7291 0.2607 -179.879 178.5837 -1.556 -0.0617 179.4268 0.0811 178.4872 -179.6762 0.2083 -0.6583 179.4883 -179.5426 -1.593 0.2882 178.2378 -179.8912 -1.1402 0.278 179.0289 67.3628 -53.2939 -173.2042 -168.7675 70.5758 -49.3345 -52.7635 -173.4201 66.6695 67.3302 -53.2931 -173.1805 -168.8941 70.4826 -49.4049 -52.8599 -173.4832 66.6294 179.7524 2.4391 0.5096 -176.8036 -179.1885 1.8196 0.0542 -178.9377 -0.6878 176.6354 -178.6829 -1.3597 -0.4515 178.5381 -179.23 -0.2403 0.0207 -179.5272 178.5357 -1.0122 1.0181 -178.858 -179.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 298.1921999999998 AuxInfo=1/0/N:13,14,16,17,10,11,18,19,23,21,9,12,20,15,22,6,8,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1/rA:40OOO1NNNN2N2C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s5s6;s12s13;s12s14;s1s10;s2s11;s7s15;s5s7;s3s8s20;s6s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s21;s6;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.968090 0.000000 12.716948 12.628414 0.000000 3.046093 3.047701 10.206703 0.000000 8.093562 8.275496 4.674601 5.633545 0.000000 9.396579 8.778778 4.132522 6.641236 2.533070 0.000000 10.098943 10.516299 3.113922 7.832091 2.292746 3.631126 0.000000 11.722977 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13231 0.85954 0.94198 0.90621 1.09862 1.11351 1.24624 0.33685 0.36677 0.45012 1.13231 0.85954 0.94220 0.90594 1.15286 1.09731 1.20794 0.39326 0.33915 0.42096 1.13245 0.85920 0.97651 0.83043 1.11642 1.13477 1.15698 0.21812 0.36326 0.37135 1.15910 0.83114 0.80844 0.73243 0.94820 1.14038 1.00203 0.03263 0.35182 0.15678 1.15919 0.83095 0.82313 0.74786 0.97960 1.05716 1.05103 0.08915 0.28496 0.26958 1.15914 0.83115 0.82826 0.71652 0.99703 1.06634 1.05808 0.14540 0.28951 0.27361 1.15983 0.83024 0.89242 0.76428 1.02138 0.94124 0.94120 0.05244 0.22181 0.20559 1.15974 0.83037 0.88894 0.71016 1.08614 0.91820 0.93240 0.13143 0.17470 0.17664 1.17440 0.81407 0.76864 0.30677 0.84465 0.83461 0.89956 -0.09102 0.06886 -0.09098 1.17431 0.81417 0.73155 0.66076 0.92000 0.88002 0.83793 0.19771 0.09983 0.12267 1.17430 0.81416 0.73133 0.66295 0.92136 0.86057 0.85675 0.19998 0.07152 0.13334 1.17424 0.81414 0.74905 0.35640 0.79249 0.89990 0.92612 -0.10396 0.07686 -0.05059 1.17427 0.81408 0.74532 0.52361 0.92145 0.84538 0.88893 0.06528 0.21649 0.17166 1.17427 0.81407 0.74539 0.52561 0.92146 0.85032 0.88318 0.07890 0.22590 0.14506 1.17428 0.81413 0.76173 0.22954 0.89412 0.84715 0.84367 -0.00209 0.09535 0.07463 1.17437 0.81397 0.75170 0.55032 0.93144 0.81621 0.87917 0.09605 0.21294 0.17625 1.17438 0.81398 0.75301 0.54636 0.93231 0.80953 0.88323 0.10190 0.19091 0.18600 1.17441 0.81426 0.75017 0.59222 0.79125 0.91678 0.88349 0.08881 0.13435 0.15795 1.17442 0.81425 0.75070 0.59089 0.81844 0.91778 0.85361 0.11286 0.13353 0.13758 1.17426 0.81404 0.75509 0.42409 0.90888 0.85734 0.85701 -0.00982 0.17112 0.16077 1.17443 0.81419 0.77967 0.44492 0.86290 0.84472 0.85378 0.11297 0.17843 0.17222 1.17445 0.81401 0.79095 0.24226 0.90987 0.80703 0.81296 0.12588 0.14235 0.14465 1.17448 0.81426 0.78113 0.43013 0.82260 0.86273 0.86808 0.15947 0.16195 0.15760 0.51331 0.28259 0.49466 0.19952 0.51315 0.28458 0.49405 0.19753 0.51956 0.24186 0.51913 0.24828 0.51459 0.22570 0.51410 0.22717 0.51650 0.26487 0.51819 0.28282 0.51623 0.26981 0.51849 0.28379 0.51335 0.21137 0.49184 0.18786 0.51038 0.25656 0.49586 0.15525 0.49639 0.15568 -15.1965 2.3628 -1.7500 15.4784 -210.5983 -115.0841 -126.1989 9.6836 -6.8769 2.9304 -59.9712 35.5430 24.4282 9.6836 -6.8769 2.9304 -625.1193 21.4651 -30.5088 -105.3317 16.9683 -22.0093 -18.8897 8.4126 -20.2516 5.3019 -16860.8542 -1079.7665 -854.6758 471.3806 12.5916 91.0732 12.1211 38.5083 48.7787 -1802.4361 -2282.0724 -319.0975 103.1486 -4.6346 82.2551 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 0 0 0 0 0 298.1921999999998 AuxInfo=1/0/N:13,14,16,17,10,11,18,19,23,21,9,12,20,15,22,6,8,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1/rA:40OOO1NNNN2N2C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s5s6;s12s13;s12s14;s1s10;s2s11;s7s15;s5s7;s3s8s20;s6s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s21;s6;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.493224 0.000000 12.542999 12.362081 0.000000 2.973655 2.974155 10.310702 0.000000 7.969963 7.991195 4.697799 5.709355 0.000000 9.113614 8.555273 4.165997 6.700021 2.504892 0.000000 10.007166 10.191343 3.130772 7.907259 2.296569 3.620215 0.000000 11.450808 10.921057 2.362976 9.096468 4.145469 2.417712 3.827612 0.000000 4.024219 4.030438 8.928396 1.393937 4.315430 5.424422 6.522192 7.790790 0.000000 2.408333 3.196282 11.061069 1.474685 6.606793 7.273556 8.841531 9.673786 2.506378 0.000000 3.187331 2.409079 11.243939 1.475000 6.604310 7.788618 8.696407 10.150731 2.506330 2.508249 0.000000 6.605487 6.618631 6.094101 4.270177 1.439226 3.134034 3.684194 5.245579 2.876242 5.200707 5.198798 0.000000 4.548960 5.095692 8.166263 2.471112 3.767815 4.564687 5.995430 6.914865 1.436584 2.925487 3.829911 2.451861 0.000000 5.084456 4.556046 8.381487 2.471137 3.765668 5.248607 5.810607 7.483591 1.436885 3.830452 2.925160 2.449364 2.447232 0.000000 8.980724 8.749563 3.681446 6.646663 1.389497 1.383153 2.298220 2.770170 5.276175 7.401208 7.636068 2.533085 4.537833 4.864768 0.000000 5.840477 6.283556 6.778325 3.754885 2.479188 3.367046 4.670988 5.629584 2.477857 4.330007 4.982403 1.416216 1.404975 2.816987 3.190833 0.000000 6.268779 5.851866 7.034743 3.755078 2.478006 4.241268 4.435381 6.309455 2.478714 4.983903 4.328613 1.414651 2.818990 1.404196 3.637991 2.438784 0.000000 1.472618 4.493103 11.556487 2.525295 7.124915 7.990880 9.233346 10.318761 3.347733 1.536986 3.390037 5.784056 3.489642 4.655702 7.993046 4.804055 5.707291 0.000000 4.486087 1.473007 11.597456 2.525052 7.138570 8.048653 9.234466 10.379014 3.352197 3.395030 1.536526 5.792283 4.663125 3.495211 8.035871 5.716616 4.811998 4.601008 0.000000 10.154948 10.053698 2.436538 7.906848 2.261382 2.454568 1.410327 2.453865 6.517820 8.714020 8.828306 3.664464 5.822013 5.971056 1.409926 4.444018 4.637072 9.221393 9.252736 0.000000 8.742372 9.024175 4.371793 6.671166 1.420462 3.590654 1.337719 4.571729 5.303430 7.661582 7.418598 2.569205 4.895703 4.561851 2.228851 3.670073 3.218148 8.040308 8.027478 2.186608 0.000000 11.430130 11.169555 1.256437 9.147877 3.657020 2.911437 2.616164 1.465205 7.777394 9.867331 10.118187 4.992563 6.992622 7.297764 2.501625 5.620207 5.993088 10.411681 10.456164 1.471741 3.634011 0.000000 10.447931 9.779442 3.557107 8.053561 3.704979 1.406741 4.147879 1.312623 6.806594 8.555617 9.150868 4.518301 5.906690 6.633370 2.359706 4.724495 5.599050 9.273792 9.337165 2.758258 4.520092 2.433014 0.000000 3.369069 3.653174 10.580344 2.126547 6.344672 6.652508 8.609122 9.030015 2.686882 1.105728 3.369146 5.008608 2.647693 4.071593 6.956981 3.975019 5.031638 2.172037 4.000933 8.314947 7.523957 9.360113 7.858019 0.000000 2.571211 2.504610 11.992646 2.092469 7.545699 8.125875 9.799449 10.537663 3.344814 1.102483 2.546972 6.126323 3.940755 4.520561 8.317853 5.333806 5.772661 2.160287 3.099612 9.651356 8.614180 10.785173 9.381940 1.769568 0.000000 3.640621 3.369446 10.984491 2.126174 6.330307 7.827171 8.267793 10.110240 2.682708 3.366564 1.105591 4.998162 4.065268 2.641646 7.484102 5.021983 3.965508 3.991352 2.171009 8.565108 6.959709 9.921741 9.213923 4.219109 3.579208 0.000000 2.493219 2.573546 12.205190 2.093123 7.538021 8.725136 9.622680 11.104397 3.343186 2.545423 1.102502 6.121221 4.517328 3.938450 8.584220 5.767763 5.329349 3.092440 2.160498 9.779333 8.327497 11.078225 10.088024 3.579188 2.316342 1.769731 0.000000 4.233251 5.242501 8.784947 2.732085 4.626455 5.104014 6.795457 7.408649 2.201887 2.591664 4.199447 3.427150 1.092690 3.450520 5.244018 2.148586 3.910995 2.943001 5.084895 6.531303 5.765911 7.604958 6.349974 2.088601 3.632858 4.619078 4.677587 0.000000 5.226454 4.240409 9.136316 2.731087 4.624288 6.154893 6.507544 8.326422 2.201656 4.199340 2.589981 3.424584 3.450306 1.092720 5.738248 3.909207 2.147512 5.074649 2.949061 6.765355 5.262402 8.095418 7.509016 4.625643 4.680925 2.079636 3.628910 4.377154 0.000000 6.430836 7.157476 6.399004 4.633867 2.707707 3.091650 4.629428 5.179416 3.464273 4.959857 5.949906 2.179924 2.165781 3.912608 3.057450 1.096568 3.434034 5.267035 6.710609 4.236057 3.851520 5.256347 4.301167 4.454127 5.989542 6.041425 6.660592 2.459448 5.004882 0.000000 7.134809 6.455032 6.858772 4.636542 2.701347 4.591227 4.202818 6.393401 3.466843 5.954122 4.961331 2.174953 3.914475 2.168014 3.824013 3.432145 1.095642 6.696503 5.286041 4.577111 3.065071 5.924687 5.842841 6.056933 6.671168 4.443039 5.985573 5.006522 2.463234 4.340717 0.000000 2.137760 5.259019 10.780426 2.760412 6.413813 7.416708 8.423071 9.670198 3.130692 2.191969 3.803972 5.155493 2.992058 4.384390 7.310428 4.144308 5.239639 1.109659 5.134297 8.468497 7.249796 9.675544 8.701490 2.594456 3.088716 4.171698 3.711544 2.464455 4.959602 4.521517 6.245883 0.000000 2.137114 5.027113 12.129881 3.459668 7.863531 8.483646 9.975254 10.775095 4.258328 2.169791 4.341614 6.568207 4.172809 5.633505 8.613428 5.447291 6.631098 1.111734 5.398534 9.863251 8.840487 10.972711 9.691983 2.429162 2.529584 5.041628 3.960126 3.393136 6.100649 5.744553 7.656911 1.808498 0.000000 5.253449 2.137590 10.747117 2.759973 6.436224 7.239870 8.500063 9.514143 3.137306 3.810178 2.191589 5.169262 4.395628 3.001129 7.254846 5.254374 4.157936 5.136003 1.109812 8.456974 7.355650 9.612606 8.490202 4.183822 3.719465 2.592734 3.088941 4.974132 2.475475 6.269380 4.551061 5.517207 5.947049 0.000000 5.016210 2.137844 12.315585 3.459240 7.872549 8.933626 9.860056 11.214430 4.261058 4.345076 2.169001 6.572991 5.638386 4.176342 8.831693 6.637067 5.452118 5.395336 1.111672 9.980732 8.640154 11.214466 10.223053 5.049887 3.966449 2.427989 2.529164 6.107805 3.396998 7.666290 5.759425 5.941555 6.216425 1.808557 0.000000 8.424297 8.959150 5.295170 6.539642 2.189793 4.587749 2.165399 5.655726 5.244097 7.610740 7.146850 2.873537 5.030856 4.405829 3.262996 3.988602 3.175545 7.884571 7.857810 3.247692 1.087300 4.666421 5.589157 7.627634 8.553358 6.553748 8.006419 5.934079 4.983310 4.321481 2.921035 7.077098 8.758457 7.274967 8.375192 0.000000 8.414505 7.695526 5.187483 5.960602 2.818001 1.022663 4.412117 3.331305 4.769920 6.448113 7.090785 2.950071 3.901738 4.766975 2.115461 2.905558 3.983888 7.253272 7.300555 3.386588 4.121311 3.933565 2.133494 5.767870 7.255054 7.246057 8.005328 4.376768 5.689459 2.727142 4.506482 6.773100 7.705554 6.517317 8.236634 5.005461 0.000000 10.713553 9.832708 4.450062 8.318849 4.598233 2.114051 5.239216 2.089048 7.170330 8.687642 9.452352 5.199925 6.240472 7.135986 3.330775 5.210132 6.245702 9.472577 9.543497 3.854833 5.541608 3.431338 1.097472 7.889818 9.447024 9.634022 10.364009 6.559246 8.008282 4.753984 6.569636 8.985693 9.793910 8.699238 10.471643 6.592363 2.410227 0.000000 0.989079 5.468043 12.935330 3.838394 8.422060 9.661715 10.356489 11.942101 4.739667 3.285830 4.061604 7.118891 5.128692 5.760629 9.460354 6.331717 6.856768 2.035466 5.416046 10.573174 9.101039 11.860280 10.987973 4.152154 3.516499 4.356260 3.354512 4.760416 5.934640 6.834356 7.712451 2.384210 2.461274 6.180521 5.880178 8.724325 9.014706 11.291505 0.000000 5.467501 0.989134 12.685864 3.849487 8.471181 8.868500 10.645617 11.179265 4.762368 4.082894 3.287057 7.155665 5.793817 5.151033 9.142549 6.896714 6.362704 5.431429 2.035297 10.443326 9.529816 11.494514 10.025665 4.388644 3.374193 4.150992 3.512855 5.973805 4.778623 7.765582 6.880303 6.196437 5.901350 2.393718 2.449996 9.519221 7.996277 10.015247 6.439624 0.000000 0.6531500 0.0931509 0.0929862 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12072 LenP2D= 38116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.49D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1079.37755333907 -1078.53925041976 0.838302919302 -1079.39909670648 -0.859846286711 -1079.76931045274 -0.370213746261 -1079.78236599725 -0.013055544512 -1079.79517656357 -0.012810566318 -1079.79740366705 -0.002227103480 -1079.79775520927 -0.000351542222 -1079.79792139827 -0.000166189003 -1079.79797211790 -0.000050719628 -1079.79797590603 -0.000003788136 -1079.79787896321 0.000096942821 -1079.79787813992 0.000000823297 -1079.79787949223 -0.000001352314 -1079.79787952622 -0.000000033985 -1079.79787954752 -0.000000021301 -1079.79787955088 -0.000000003367 -1079.79787955096 -0.000000000076 -1079.79787955102 -0.000000000064 -1079.79787955102 0.000000000006 -1079.79787955 20 1.075395722865e+03 -6.160569956612e+03 2.184943787066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.97878096e+00 9.29599137e-01 -6.88487053e-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 33 34 35 36 37 38 39 40 8 8 8 7 7 7 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 1 1 1 -0.015481621 0.009295459 0.011477723 -0.015243391 -0.007072736 -0.013411930 0.073717715 -0.027122988 0.025211887 -0.015626818 -0.001805698 0.001050707 0.010899353 -0.002349463 0.001829269 0.012748929 -0.008892304 0.009467925 -0.001896392 -0.007219967 0.007823761 0.009373048 0.005052866 -0.005758766 -0.010007638 0.003233223 -0.002070192 0.002190016 0.005021092 -0.005946826 0.000795733 -0.002614388 0.004599260 0.008255438 -0.000795939 0.001555700 -0.008666628 -0.000439432 -0.002966607 -0.008515711 0.002038207 0.001758098 0.006233395 -0.001554302 0.000127297 0.009566737 -0.001952053 -0.002718956 0.008915922 0.000026086 0.004061848 0.001289739 0.000270785 -0.006698516 -0.000456771 -0.000186587 0.007791879 -0.006851831 0.004323839 -0.004268493 0.004544009 0.013716016 -0.014003555 -0.068599960 0.023126816 -0.021226641 -0.022138873 -0.000674119 0.001486229 -0.001999373 0.000540953 0.004293425 0.010095210 -0.009693553 0.003144894 -0.001528682 -0.000564700 -0.005612085 0.011852023 0.007673507 -0.001816760 -0.000928403 -0.002381651 -0.002179262 0.000118631 0.002558903 0.001636626 0.001751553 -0.001495372 -0.000751429 0.001848151 0.000654854 0.000923759 0.007743573 0.000169646 -0.003692300 0.004215033 -0.001247289 -0.006156747 0.007301148 -0.001665073 0.004723588 0.003327905 0.000898773 0.006558063 -0.003201180 -0.003125783 0.003226497 -0.006490344 0.004763310 -0.004831691 0.000136817 -0.001694864 0.001878482 -0.005621617 -0.008782424 0.004375757 -0.003664843 0.009966351 -0.004891916 0.073717715 0.012010822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.81397232705 -1079.81401357927 -0.000041252227 -1079.81401271192 0.000000867356 -1079.81401399198 -0.000001280063 -1079.81401404072 -0.000000048742 -1079.81401405862 -0.000000017901 -1079.81401406005 -0.000000001426 -1079.81401406019 -0.000000000138 -1079.81401406023 -0.000000000049 -1079.81401406027 -0.000000000034 -1079.81401406 10 1.074865643314e+03 -6.151837126632e+03 2.180729033475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V V -18.779697 -18.779477 -18.716873 -14.084537 -14.079095 -14.040564 -14.000576 -13.992984 -9.998272 -9.991167 -9.986280 -9.973829 -9.966611 -9.966320 -9.966260 -9.966175 -9.947118 -9.946529 -9.936588 -9.934579 -9.934290 -9.927525 -9.926309 -0.970833 -0.946468 -0.944779 -0.928015 -0.913296 -0.886725 -0.844183 -0.817684 -0.786479 -0.721001 -0.719430 -0.705243 -0.700222 -0.665379 -0.611578 -0.608191 -0.604060 -0.594175 -0.576097 -0.567354 -0.550380 -0.526785 -0.500338 -0.499576 -0.482373 -0.479321 -0.470664 -0.469779 -0.444145 -0.439722 -0.425718 -0.422195 -0.415018 -0.412176 -0.407535 -0.402135 -0.399695 -0.376841 -0.376403 -0.369532 -0.366486 -0.358622 -0.348863 -0.347268 -0.334361 -0.330068 -0.324822 -0.306302 -0.303017 -0.285197 -0.260236 -0.254338 -0.249131 -0.239906 -0.239377 -0.224894 -0.214925 -0.197224 -0.185956 -0.179704 -0.066267 -0.065046 -0.054882 -0.031896 -0.013547 0.015483 0.020385 0.029012 0.051979 0.059001 0.076028 0.079618 0.083042 0.086618 0.095621 0.097509 0.101922 0.111600 0.114255 0.114803 0.124030 0.125389 0.132274 0.134514 0.138641 0.139499 0.144596 0.147659 0.157585 0.168899 0.175397 0.183443 0.186731 0.187324 0.196002 0.205376 0.211519 0.215547 0.231101 0.239715 0.243322 0.249283 0.255172 0.260648 0.262739 0.270183 0.272039 0.279783 0.285646 0.290426 0.296610 0.303436 0.308864 0.311406 0.312848 0.325330 0.331662 0.335283 0.339733 0.342057 0.344721 0.354945 0.357988 0.361624 0.372662 0.374072 0.387199 0.391433 0.396189 0.401818 0.406605 0.418048 0.426268 0.430354 0.438047 0.451512 0.455716 0.460099 0.463621 0.470919 0.474514 0.487516 0.501611 0.517788 0.525797 0.543889 0.547411 0.552559 0.557091 0.576664 0.591309 0.602644 0.616395 0.623788 0.625103 0.632838 0.640424 0.642741 0.656392 0.673436 0.685200 0.699447 0.712481 0.727674 0.732236 0.763867 0.774847 0.783383 0.803283 0.804856 0.808092 0.830476 0.835565 0.843717 0.846574 0.851243 0.862396 0.868652 0.896118 0.907903 0.911133 0.919084 0.929864 0.935736 0.959133 0.975691 0.980982 1.005130 1.007300 1.022126 1.026662 1.031594 1.050918 1.057431 1.066591 1.087404 1.106281 1.113064 1.120186 1.149922 1.154340 1.164725 1.183413 1.211946 1.228577 1.294811 1.317964 1.353893 1.362240 1.424895 1.439059 1.462807 1.467676 1.503900 1.560271 1.629708 1.638803 1.733356 22.277058 22.371798 22.434816 22.466560 22.481016 22.489288 22.538348 22.554044 22.563330 22.578500 22.607841 22.633180 22.683340 22.707215 22.762092 31.443497 31.494649 31.505924 31.545870 31.556688 41.450586 41.453800 41.584986 29.119283 29.119269 29.117176 22.044312 22.044527 22.046747 22.046882 22.045831 15.953661 15.956799 15.957181 15.957172 15.956146 15.960048 15.960074 15.955102 15.957133 15.957132 15.954381 15.952555 15.954415 15.954494 15.954478 1.813263 2.502608 2.551297 2.234842 2.256392 1.865570 1.948792 2.107767 1.695087 1.539829 1.753930 1.725095 1.649645 1.732924 1.702755 1.750302 1.571784 1.637355 1.657901 1.532481 1.641663 1.248007 1.696913 1.472040 1.487640 1.469744 1.305193 1.467964 1.634314 1.249678 1.305239 1.327755 1.510532 1.226814 1.397738 1.299799 1.497966 1.399116 1.486760 1.479323 1.324104 1.298157 1.347699 1.204912 1.506009 2.394681 1.449776 2.106587 1.820044 1.575037 1.579220 1.169899 1.697396 2.168644 2.193769 1.955303 2.059305 1.809233 1.707224 2.307206 1.371563 1.861468 1.743334 1.959534 1.949807 1.441144 1.500939 1.340006 1.298642 1.535763 1.671556 1.537115 1.659502 1.607759 2.239356 1.473351 1.312420 1.478436 1.513216 1.432759 1.354125 1.552213 1.720981 1.919719 1.748771 1.718943 1.495258 1.698646 1.446632 1.383151 1.172864 1.546000 1.383302 1.358411 2.050131 1.403304 2.014346 1.304898 1.367631 1.465062 1.759117 1.461370 1.609256 1.821057 1.775140 1.371373 1.519257 1.785948 1.621227 1.542954 1.924722 1.767607 1.662747 1.743512 1.627886 1.847270 1.617384 1.612919 2.048083 1.742936 1.993695 1.990929 2.186690 1.931903 1.541530 2.454390 1.643103 2.101419 1.842681 2.084881 1.706560 1.929118 2.489998 2.132381 2.213990 2.247340 2.194044 2.348809 2.087819 1.908371 2.660334 2.205067 1.892720 2.318410 2.285813 2.833767 2.506458 2.491580 2.029607 2.825319 2.827347 2.899971 2.457756 2.148432 2.181363 2.259229 2.530473 2.434285 2.194510 2.220690 2.270281 2.461751 2.103542 2.543850 2.281175 2.353843 2.667834 2.493256 2.562708 2.614931 2.554425 2.660611 2.736050 2.859103 2.870461 3.119434 2.957971 2.679380 2.517690 2.765474 2.787888 2.788969 3.092270 2.583447 2.766422 2.875059 2.990407 2.776892 2.879273 2.631449 2.909310 2.834375 2.811277 2.795837 2.818959 2.811516 2.679834 2.764849 2.753187 2.826697 2.644193 2.677517 2.775615 2.761546 2.810636 2.998759 3.019649 3.161659 3.897356 3.625816 3.294970 3.118538 3.544712 4.102379 4.249417 4.664076 4.441633 5.184256 57.409348 57.409221 57.399671 57.407296 57.404245 57.398750 57.407638 57.407759 57.398225 57.384133 57.390470 57.388951 57.393689 57.399987 57.383242 80.074698 80.071061 80.070968 80.068950 80.069255 105.853519 105.853078 105.843291 1.074865643314D+03 PT6388.400S Tue Mar 6 00:00:42 2018 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 36 37 38 39 40 O O O N N N 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 H H H -0.452160 -0.451461 -0.159484 -0.162952 -0.292627 -0.365034 -0.030419 -0.008704 0.470445 -0.438936 -0.426250 0.365348 -0.366458 -0.364170 0.267489 -0.402413 -0.391599 -0.303701 -0.304058 -0.112797 -0.238221 0.035596 -0.232440 0.204105 0.305822 0.202272 0.308419 0.238589 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85952 0.94324 0.91853 1.17120 1.07754 1.18792 0.41173 0.32847 0.43013 1.13235 0.85952 0.94326 0.91878 1.26988 1.05595 1.11050 0.48956 0.29925 0.38178 1.13255 0.85913 0.97928 0.85747 1.08702 1.04297 1.23481 0.24277 0.36474 0.40351 1.15909 0.83117 0.80869 0.72546 0.94420 1.16122 0.98722 0.02602 0.38020 0.11083 1.15918 0.83097 0.82626 0.73097 0.98066 1.10666 1.00802 0.09130 0.37199 0.16631 1.15911 0.83116 0.82848 0.71004 1.00140 1.12089 1.01147 0.14932 0.37718 0.16409 1.15987 0.83019 0.89579 0.77588 1.01865 0.89119 0.97942 0.05594 0.25625 0.16556 1.15982 0.83030 0.89303 0.73062 1.06298 0.87757 0.97093 0.11143 0.24640 0.12477 1.17441 0.81409 0.76721 0.32622 0.84142 0.82314 0.90230 -0.09329 0.08975 -0.09513 1.17428 0.81419 0.73401 0.64345 0.93494 0.89095 0.82445 0.21694 0.08699 0.12193 1.17428 0.81418 0.73400 0.64401 0.91488 0.87252 0.86324 0.20818 0.06602 0.15044 1.17427 0.81418 0.75049 0.34727 0.78877 0.89098 0.92638 -0.09535 0.06777 -0.08061 1.17430 0.81409 0.74484 0.53978 0.91050 0.83425 0.89133 0.05186 0.23045 0.16446 1.17430 0.81409 0.74537 0.53950 0.91530 0.83758 0.88313 0.07030 0.23983 0.13404 1.17423 0.81413 0.76239 0.21030 0.90104 0.86532 0.83875 -0.00502 0.15894 0.00416 1.17437 0.81400 0.74867 0.56661 0.92474 0.80985 0.88414 0.11779 0.21923 0.18176 1.17438 0.81400 0.75101 0.56665 0.92435 0.80019 0.89060 0.09891 0.19485 0.18533 1.17444 0.81426 0.74617 0.60696 0.82543 0.91500 0.83549 0.12354 0.13353 0.12377 1.17444 0.81426 0.74622 0.60676 0.89354 0.90304 0.77913 0.17231 0.12365 0.08607 1.17427 0.81402 0.75447 0.42858 0.90874 0.86332 0.84719 -0.01076 0.21489 0.11234 1.17441 0.81418 0.77862 0.44503 0.86496 0.84046 0.86437 0.11822 0.20793 0.13787 1.17452 0.81404 0.78853 0.27951 0.89292 0.77022 0.82983 0.11451 0.16888 0.13566 1.17445 0.81427 0.78085 0.42338 0.83175 0.81377 0.91551 0.16186 0.18774 0.13837 0.51430 0.27622 0.50767 0.19285 0.51405 0.27391 0.50752 0.19289 0.51761 0.24836 0.51744 0.24901 0.51397 0.22577 0.51301 0.23367 0.51489 0.27196 0.51379 0.28673 0.51493 0.27293 0.51376 0.28621 0.51060 0.21444 0.48641 0.18011 0.51215 0.25146 0.48896 0.15808 0.48915 0.15849 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 36 37 38 39 40 O O O N N N 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 H H H -0.460631 -0.460831 -0.204239 -0.134098 -0.272313 -0.353140 -0.028745 -0.007852 0.449887 -0.442147 -0.441756 0.415842 -0.355856 -0.353447 0.275759 -0.441170 -0.400285 -0.298572 -0.299417 -0.107056 -0.246054 0.031371 -0.241952 0.209481 0.299485 0.212042 0.299587 0.234026 0.233553 0.260261 0.253317 0.213151 0.199473 0.212145 0.200026 0.274965 0.333478 0.236386 0.352963 0.352360 0.00000 -6.12199753e+00 7.11473105e-01 -8.31807140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.5606 1.8084 -2.1142 15.8073 -216.1483 -116.4767 -124.0878 7.1803 -8.4678 6.2697 -63.9107 35.7609 28.1498 7.1803 -8.4678 6.2697 -638.4461 8.5268 -38.1959 -95.7572 13.4003 -21.6910 -31.0967 7.5446 -15.5797 -13.2593 -16955.0887 -841.7508 -1105.7401 466.4269 40.7108 113.7136 -25.6420 46.7226 -27.8388 -1752.5016 -2343.2911 -356.5385 160.7121 15.5342 87.7346 0 -1079.8140141 3.54E-9 1.112E-5 -47.5160183,26.5873467,20.9286716,5.3384035,-6.295627,4.6613944 C01 [X(C15H17N5O3)] -6.1219975 0.7114731 -0.8318071 @ 0.000038709 -0.000000063 0.000009450 0.000020720 -0.000000146 0.000005235 -0.000002117 -0.000001116 0.000007990 0.000015123 -0.000024098 0.000023453 -0.000008552 -0.000016540 0.000019100 0.000014498 0.000016950 -0.000008746 0.000006940 0.000006185 -0.000007111 0.000005034 -0.000008720 0.000027192 -0.000008636 0.000021469 -0.000009192 -0.000008990 -0.000005160 -0.000018953 -0.000003153 0.000002386 -0.000016143 -0.000004111 0.000003239 0.000003016 0.000010126 -0.000007750 0.000002372 0.000002139 0.000000375 -0.000002876 0.000007451 0.000004981 -0.000000413 -0.000001202 0.000008830 -0.000007307 0.000002587 -0.000001103 -0.000001485 -0.000033450 0.000013715 0.000002191 -0.000024458 -0.000008119 -0.000018324 -0.000011657 -0.000015725 0.000027672 -0.000005872 0.000014113 0.000001660 0.000007225 0.000027057 -0.000033592 -0.000012888 -0.000012988 0.000000172 0.000004845 -0.000002264 -0.000000659 0.000001071 0.000000286 -0.000002017 0.000001868 0.000000845 0.000003699 -0.000004488 -0.000006675 -0.000001127 0.000000165 -0.000000949 0.000002406 0.000000997 -0.000001579 -0.000000415 0.000002018 -0.000003401 0.000005198 -0.000001348 0.000001530 0.000000598 0.000008601 0.000002409 0.000006121 0.000006488 -0.000013498 -0.000001624 0.000003128 0.000001747 -0.000004075 0.000000320 0.000002079 -0.000004246 -0.000001140 0.000004061 0.000002304 -0.000004147 -0.000004202 0.000002487 0.000003582 0.000003394 0.000002707 -0.000016822 -0.000007347 -0.000013556 -0.000010605 0.000005790 -0.000003162 298.1921999999998 AuxInfo=1/0/N:13,14,16,17,10,11,18,19,23,21,9,12,20,15,22,6,8,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1/rA:40OOO1NNNN2N2C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s5s6;s12s13;s12s14;s1s10;s2s11;s7s15;s5s7;s3s8s20;s6s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s21;s6;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000264781 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H17N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1921999999998 0 1 AuxInfo=1/0/N:13,14,16,17,10,11,18,19,23,21,9,12,20,15,22,6,8,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1/rA:40OOO1NNNN2N2C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s5s6;s12s13;s12s14;s1s10;s2s11;s7s15;s5s7;s3s8s20;s6s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s21;s6;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20196.inp" -scrdir="/scratch/" chk=000264781-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 000264781 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 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 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| 0.000133 0.000045 0.095974 0.024968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.173677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.4284817275 264 620 264 83 83 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 40 40 40 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 0 0 0 0 0 298.1921999999998 AuxInfo=1/0/N:13,14,16,17,10,11,18,19,23,21,9,12,20,15,22,6,8,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1/rA:40OOO1NNNN2N2C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s5s6;s12s13;s12s14;s1s10;s2s11;s7s15;s5s7;s3s8s20;s6s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s21;s6;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.493224 0.000000 12.542999 12.362081 0.000000 2.973655 2.974154 10.310702 0.000000 7.969962 7.991196 4.697799 5.709355 0.000000 9.113613 8.555274 4.165997 6.700021 2.504892 0.000000 10.007167 10.191344 3.130772 7.907260 2.296569 3.620215 0.000000 11.450808 10.921057 2.362975 9.096468 4.145469 2.417712 3.827611 0.000000 4.024219 4.030438 8.928395 1.393938 4.315429 5.424421 6.522191 7.790790 0.000000 2.408333 3.196283 11.061068 1.474685 6.606793 7.273555 8.841531 9.673786 2.506379 0.000000 3.187331 2.409079 11.243939 1.475000 6.604310 7.788618 8.696407 10.150731 2.506330 2.508249 0.000000 6.605487 6.618632 6.094101 4.270177 1.439226 3.134035 3.684194 5.245579 2.876241 5.200707 5.198798 0.000000 4.548959 5.095692 8.166263 2.471112 3.767815 4.564687 5.995431 6.914865 1.436584 2.925486 3.829910 2.451862 0.000000 5.084456 4.556046 8.381487 2.471138 3.765668 5.248607 5.810607 7.483590 1.436885 3.830452 2.925161 2.449363 2.447232 0.000000 8.980724 8.749564 3.681446 6.646664 1.389497 1.383153 2.298219 2.770170 5.276175 7.401208 7.636068 2.533085 4.537833 4.864767 0.000000 5.840477 6.283556 6.778325 3.754886 2.479188 3.367046 4.670988 5.629584 2.477856 4.330006 4.982402 1.416217 1.404976 2.816987 3.190833 0.000000 6.268778 5.851866 7.034743 3.755078 2.478006 4.241268 4.435381 6.309456 2.478713 4.983903 4.328612 1.414650 2.818990 1.404195 3.637991 2.438784 0.000000 1.472617 4.493102 11.556487 2.525294 7.124915 7.990880 9.233346 10.318761 3.347733 1.536986 3.390037 5.784056 3.489642 4.655702 7.993046 4.804054 5.707290 0.000000 4.486087 1.473006 11.597456 2.525051 7.138570 8.048653 9.234467 10.379014 3.352197 3.395030 1.536527 5.792283 4.663125 3.495212 8.035871 5.716616 4.811998 4.601007 0.000000 10.154948 10.053698 2.436538 7.906849 2.261382 2.454568 1.410326 2.453865 6.517819 8.714019 8.828305 3.664464 5.822013 5.971056 1.409926 4.444018 4.637072 9.221393 9.252736 0.000000 8.742372 9.024175 4.371794 6.671166 1.420462 3.590654 1.337720 4.571729 5.303429 7.661581 7.418597 2.569204 4.895703 4.561850 2.228850 3.670073 3.218148 8.040308 8.027478 2.186608 0.000000 11.430130 11.169555 1.256437 9.147877 3.657020 2.911436 2.616164 1.465204 7.777393 9.867330 10.118186 4.992563 6.992622 7.297763 2.501625 5.620207 5.993088 10.411681 10.456164 1.471741 3.634011 0.000000 10.447931 9.779443 3.557106 8.053562 3.704979 1.406741 4.147878 1.312623 6.806594 8.555617 9.150868 4.518301 5.906691 6.633370 2.359706 4.724495 5.599051 9.273792 9.337166 2.758257 4.520093 2.433013 0.000000 3.369068 3.653175 10.580344 2.126548 6.344672 6.652508 8.609123 9.030015 2.686883 1.105727 3.369146 5.008608 2.647693 4.071594 6.956981 3.975019 5.031638 2.172037 4.000933 8.314947 7.523957 9.360113 7.858020 0.000000 2.571210 2.504611 11.992646 2.092469 7.545699 8.125875 9.799449 10.537663 3.344814 1.102484 2.546972 6.126323 3.940754 4.520562 8.317853 5.333806 5.772661 2.160286 3.099612 9.651356 8.614180 10.785173 9.381940 1.769569 0.000000 3.640621 3.369446 10.984490 2.126174 6.330307 7.827172 8.267794 10.110240 2.682708 3.366563 1.105591 4.998162 4.065267 2.641647 7.484102 5.021983 3.965508 3.991351 2.171009 8.565108 6.959708 9.921741 9.213923 4.219109 3.579207 0.000000 2.493219 2.573546 12.205190 2.093123 7.538022 8.725137 9.622681 11.104397 3.343187 2.545423 1.102502 6.121221 4.517328 3.938451 8.584221 5.767763 5.329349 3.092440 2.160498 9.779332 8.327496 11.078226 10.088025 3.579188 2.316343 1.769731 0.000000 4.233251 5.242501 8.784946 2.732086 4.626454 5.104014 6.795457 7.408648 2.201887 2.591664 4.199447 3.427150 1.092690 3.450521 5.244018 2.148585 3.910994 2.943002 5.084895 6.531303 5.765910 7.604958 6.349974 2.088601 3.632858 4.619078 4.677587 0.000000 5.226453 4.240409 9.136316 2.731087 4.624288 6.154893 6.507544 8.326422 2.201656 4.199339 2.589980 3.424584 3.450305 1.092720 5.738248 3.909207 2.147512 5.074648 2.949061 6.765355 5.262402 8.095419 7.509017 4.625643 4.680925 2.079636 3.628910 4.377154 0.000000 6.430835 7.157476 6.399004 4.633867 2.707706 3.091650 4.629428 5.179416 3.464272 4.959856 5.949905 2.179924 2.165781 3.912607 3.057451 1.096567 3.434034 5.267034 6.710609 4.236056 3.851520 5.256347 4.301167 4.454127 5.989541 6.041424 6.660591 2.459448 5.004882 0.000000 7.134809 6.455032 6.858772 4.636543 2.701347 4.591227 4.202818 6.393401 3.466843 5.954122 4.961331 2.174953 3.914475 2.168013 3.824013 3.432146 1.095642 6.696503 5.286042 4.577111 3.065071 5.924687 5.842840 6.056933 6.671168 4.443040 5.985574 5.006522 2.463234 4.340716 0.000000 2.137760 5.259019 10.780426 2.760412 6.413813 7.416708 8.423071 9.670198 3.130692 2.191968 3.803972 5.155493 2.992058 4.384391 7.310428 4.144307 5.239638 1.109659 5.134297 8.468496 7.249796 9.675544 8.701490 2.594456 3.088715 4.171697 3.711544 2.464455 4.959602 4.521516 6.245883 0.000000 2.137114 5.027114 12.129880 3.459668 7.863531 8.483646 9.975254 10.775095 4.258328 2.169791 4.341614 6.568207 4.172808 5.633506 8.613428 5.447291 6.631098 1.111734 5.398534 9.863250 8.840487 10.972710 9.691983 2.429161 2.529583 5.041628 3.960127 3.393136 6.100649 5.744553 7.656911 1.808498 0.000000 5.253449 2.137591 10.747117 2.759973 6.436224 7.239869 8.500063 9.514143 3.137306 3.810178 2.191589 5.169261 4.395627 3.001129 7.254846 5.254374 4.157935 5.136002 1.109813 8.456973 7.355650 9.612605 8.490202 4.183823 3.719466 2.592734 3.088941 4.974132 2.475475 6.269380 4.551061 5.517207 5.947049 0.000000 5.016210 2.137843 12.315584 3.459240 7.872549 8.933626 9.860056 11.214430 4.261057 4.345075 2.169001 6.572990 5.638385 4.176342 8.831693 6.637067 5.452118 5.395335 1.111672 9.980731 8.640153 11.214465 10.223053 5.049887 3.966448 2.427989 2.529163 6.107805 3.396997 7.666290 5.759425 5.941554 6.216425 1.808557 0.000000 8.424297 8.959150 5.295169 6.539643 2.189793 4.587749 2.165399 5.655725 5.244096 7.610740 7.146849 2.873537 5.030856 4.405828 3.262995 3.988602 3.175545 7.884571 7.857810 3.247692 1.087300 4.666421 5.589156 7.627634 8.553358 6.553748 8.006419 5.934079 4.983310 4.321481 2.921034 7.077098 8.758457 7.274966 8.375191 0.000000 8.414505 7.695526 5.187482 5.960603 2.818001 1.022662 4.412117 3.331305 4.769920 6.448112 7.090785 2.950071 3.901739 4.766975 2.115461 2.905558 3.983888 7.253272 7.300555 3.386587 4.121311 3.933565 2.133495 5.767871 7.255055 7.246057 8.005328 4.376768 5.689459 2.727143 4.506482 6.773100 7.705554 6.517317 8.236634 5.005460 0.000000 10.713552 9.832708 4.450062 8.318849 4.598233 2.114051 5.239216 2.089049 7.170330 8.687641 9.452351 5.199925 6.240472 7.135985 3.330775 5.210131 6.245702 9.472577 9.543496 3.854833 5.541608 3.431337 1.097472 7.889818 9.447025 9.634021 10.364009 6.559246 8.008282 4.753984 6.569636 8.985692 9.793910 8.699238 10.471642 6.592362 2.410227 0.000000 0.989079 5.468043 12.935329 3.838393 8.422060 9.661715 10.356490 11.942101 4.739667 3.285830 4.061604 7.118891 5.128691 5.760630 9.460353 6.331717 6.856767 2.035465 5.416046 10.573174 9.101039 11.860280 10.987973 4.152154 3.516498 4.356260 3.354512 4.760416 5.934640 6.834356 7.712451 2.384210 2.461274 6.180521 5.880177 8.724326 9.014706 11.291505 0.000000 5.467500 0.989134 12.685864 3.849487 8.471181 8.868500 10.645617 11.179265 4.762368 4.082894 3.287057 7.155664 5.793816 5.151033 9.142549 6.896714 6.362704 5.431428 2.035296 10.443325 9.529816 11.494514 10.025665 4.388644 3.374194 4.150992 3.512855 5.973805 4.778623 7.765582 6.880303 6.196436 5.901350 2.393718 2.449996 9.519220 7.996277 10.015246 6.439624 0.000000 C15H17N5O3 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 0 0 0 0 0 298.1921999999998 AuxInfo=1/0/N:13,14,16,17,10,11,18,19,23,21,9,12,20,15,22,6,8,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(21,22)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,23.1/rA:40OOO1NNNN2N2C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4;s4;s5;s9;s9;s5s6;s12s13;s12s14;s1s10;s2s11;s7s15;s5s7;s3s8s20;s6s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;s18;s19;s19;s21;s6;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6531500 0.0931509 0.0929862 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= 14878 NPrTT= 76779 LenC2= 12072 LenP2D= 38116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.49D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1079.39311649670 -1078.51064727859 0.882469218110 -1079.41355644743 -0.902909168838 -1079.78083358726 -0.367277139832 -1079.79584685451 -0.015013267241 -1079.81022050234 -0.014373647831 -1079.81332826689 -0.003107764554 -1079.81385462520 -0.000526358311 -1079.81405043677 -0.000195811570 -1079.81410289130 -0.000052454533 -1079.81410750561 -0.000004614305 -1079.81405245119 0.000055054415 -1079.81405283254 -0.000000381340 -1079.81405285028 -0.000000017744 -1079.81405303636 -0.000000186085 -1079.81405305666 -0.000000020298 -1079.81405305815 -0.000000001492 -1079.81405305832 -0.000000000163 -1079.81405305832 -0.000000000006 -1079.81405305832 0.000000000005 -1079.81405306 20 1.074865463710e+03 -6.151836940621e+03 2.180728942125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134316. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 8.21D+02 1.59D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.04D+02 4.48D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.59D+00 1.02D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.20D-03 3.11D-03. 91 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.99D-07 4.50D-05. 15 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 3.02D-11 5.37D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 5.77D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.205 1.404 150.418 -5.939 19.393 172.611 634.530 -0.235 267.897 -42.493 64.638 327.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3819.700S Tue Mar 6 00:16:47 2018 -18.77969 -18.77948 -18.71687 -14.08454 -14.07910 -14.04058 -14.00057 -13.99298 -9.99828 -9.99117 -9.98628 -9.97385 -9.96661 -9.96631 -9.96625 -9.96618 -9.94711 -9.94652 -9.93659 -9.93459 -9.93429 -9.92753 -9.92631 -0.97084 -0.94647 -0.94478 -0.92802 -0.91330 -0.88673 -0.84418 -0.81769 -0.78648 -0.72100 -0.71943 -0.70524 -0.70022 -0.66538 -0.61158 -0.60819 -0.60406 -0.59418 -0.57610 -0.56736 -0.55038 -0.52679 -0.50034 -0.49957 -0.48237 -0.47932 -0.47066 -0.46978 -0.44415 -0.43972 -0.42572 -0.42220 -0.41502 -0.41217 -0.40753 -0.40214 -0.39970 -0.37684 -0.37640 -0.36953 -0.36649 -0.35862 -0.34886 -0.34727 -0.33436 -0.33007 -0.32482 -0.30630 -0.30302 -0.28520 -0.26024 -0.25434 -0.24913 -0.23990 -0.23937 -0.22489 -0.21493 -0.19723 -0.18596 -0.17971 -0.06627 -0.06505 -0.05489 -0.03190 -0.01355 0.01549 0.02039 0.02901 0.05198 0.05900 0.07603 0.07963 0.08305 0.08663 0.09562 0.09751 0.10192 0.11160 0.11426 0.11481 0.12404 0.12540 0.13228 0.13452 0.13865 0.13950 0.14460 0.14766 0.15759 0.16891 0.17542 0.18345 0.18674 0.18733 0.19600 0.20545 0.21152 0.21556 0.23110 0.23973 0.24332 0.24928 0.25519 0.26067 0.26275 0.27019 0.27205 0.27980 0.28564 0.29044 0.29663 0.30343 0.30887 0.31140 0.31288 0.32533 0.33167 0.33529 0.33974 0.34206 0.34474 0.35494 0.35799 0.36160 0.37268 0.37407 0.38725 0.39143 0.39618 0.40181 0.40658 0.41804 0.42624 0.43036 0.43805 0.45152 0.45572 0.46010 0.46361 0.47091 0.47451 0.48750 0.50162 0.51778 0.52580 0.54389 0.54742 0.55257 0.55708 0.57665 0.59130 0.60264 0.61638 0.62379 0.62511 0.63282 0.64042 0.64274 0.65638 0.67345 0.68519 0.69941 0.71248 0.72767 0.73222 0.76385 0.77484 0.78338 0.80330 0.80484 0.80812 0.83047 0.83557 0.84371 0.84657 0.85125 0.86240 0.86865 0.89613 0.90792 0.91114 0.91909 0.92986 0.93574 0.95912 0.97571 0.98097 1.00513 1.00732 1.02213 1.02666 1.03160 1.05092 1.05741 1.06657 1.08738 1.10631 1.11305 1.12019 1.14995 1.15434 1.16470 1.18342 1.21196 1.22859 1.29483 1.31798 1.35391 1.36227 1.42488 1.43907 1.46281 1.46769 1.50392 1.56024 1.62972 1.63881 1.73335 22.27705 22.37179 22.43482 22.46656 22.48102 22.48929 22.53834 22.55404 22.56333 22.57850 22.60783 22.63318 22.68333 22.70721 22.76209 31.44350 31.49465 31.50593 31.54587 31.55668 41.45059 41.45380 41.58499 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 36 37 38 39 40 O O O N N N 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 H H H -0.460649 -0.460871 -0.204242 -0.134169 -0.272448 -0.353179 -0.028708 -0.007845 0.449806 -0.441874 -0.441613 0.415946 -0.355949 -0.353521 0.275810 -0.441131 -0.400288 -0.298640 -0.299249 -0.107124 -0.246011 0.031401 -0.241964 0.209435 0.299429 0.212006 0.299537 0.234081 0.233552 0.260265 0.253316 0.213164 0.199477 0.212096 0.199990 0.274958 0.333489 0.236395 0.352968 0.352357 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 21 22 23 O O O N N N N N C C C C C C C C C C C C C C C -0.107682 -0.108515 -0.204242 -0.134169 -0.272448 -0.019690 -0.028708 -0.007845 0.449806 0.066990 0.069930 0.415946 -0.121868 -0.119970 0.275810 -0.180866 -0.146972 0.114001 0.112837 -0.107124 0.028947 0.031401 -0.005568 0.00000 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