Gaussian 09 GINC-KIMIK2078 CBGUSER 000274924 EM64L-G09RevD.01 9-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 252.18669999999986 0 1 AuxInfo=1/0/N:20,17,18,15,16,11,12,19,8,9,6,7,14,13,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s8;s3s7s9;s6;s7;s2s12;s4s11s13;s8;s9;s15;s16s17;s1s2;s19;s11;s12;s15;s16;s17;s18;s2;s4;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11754.inp" -scrdir="/scratch/" chk=000274924.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274924 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 16 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 15.9949146 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 0 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 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 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 15 15 16 16 17 17 18 19 20 20 20 19 13 19 27 5 10 14 28 29 30 31 7 8 11 10 12 9 15 10 16 14 21 13 22 14 17 23 18 24 18 25 26 20 32 33 34 1.2142 1.4339 1.4101 1.0228 1.3613 1.3025 1.4365 1.0168 1.0152 1.0214 1.0215 1.4302 1.4717 1.3833 1.4903 1.3828 1.4357 1.3843 1.4899 1.384 1.4133 1.0869 1.412 1.0971 1.4216 1.4089 1.087 1.4099 1.0876 1.3923 1.0891 1.089 1.5049 1.0981 1.1034 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 5 14 14 28 3 3 30 7 7 8 6 6 10 6 6 9 8 8 10 3 3 7 6 6 14 7 7 13 2 2 12 4 4 11 8 8 17 9 9 18 15 15 18 16 16 17 1 1 2 19 19 19 32 32 33 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 27 27 10 28 29 29 30 31 31 8 11 11 10 12 12 9 15 15 10 16 16 7 9 9 14 21 21 13 22 22 12 14 14 11 13 13 17 23 23 18 24 24 18 25 25 17 26 26 2 20 20 32 33 34 33 34 34 124.7399 115.2383 119.9148 122.7328 112.7065 113.0618 108.8547 119.5259 110.48 112.2218 108.3778 120.6682 130.952 108.9809 121.0561 129.9627 108.2852 130.8966 120.8173 108.7956 120.2031 130.9996 120.7575 133.6798 105.5527 118.9231 120.6354 120.4415 118.62 120.8001 120.5779 120.6315 118.8547 120.4992 119.9169 119.7799 120.1656 118.4482 121.1628 120.3888 118.6656 121.6842 119.6469 120.8614 119.1955 119.9427 121.0002 119.0894 119.9099 122.4114 123.9531 113.6336 112.3733 109.5627 112.7356 106.8145 108.116 106.9284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 27 27 13 13 27 27 10 10 5 5 28 28 29 29 3 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 10 10 6 6 15 15 6 6 9 9 8 8 16 16 8 8 10 10 6 6 21 21 7 7 22 22 2 2 12 12 8 8 23 23 9 9 24 24 15 15 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 13 13 13 13 19 19 19 19 5 5 10 10 14 14 14 14 30 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 12 14 12 14 1 20 1 20 30 31 7 9 11 13 11 13 31 10 12 10 12 9 15 9 15 14 21 14 21 3 9 3 9 13 22 13 22 10 16 10 16 17 23 17 23 3 7 3 7 18 24 18 24 4 13 4 13 2 14 2 14 4 11 4 11 18 25 18 25 17 26 17 26 16 26 16 26 32 33 34 32 33 34 -29.8088 151.5733 146.4089 -32.2089 -2.4751 178.0084 -178.5277 1.9558 -29.1358 -161.6283 -175.3811 5.9528 129.204 -55.0513 5.2242 -179.0311 -131.7393 -0.5668 179.2641 178.9806 -1.1885 0.0267 -179.6308 -179.4578 0.8847 0.4132 -179.5679 179.8445 -0.1366 -178.1339 0.8648 2.055 -178.9463 -0.2127 179.2732 179.5787 -0.9354 0.5235 -179.0599 -179.7779 0.6387 179.5033 -0.3249 -0.1181 -179.9462 177.9639 -0.8462 -2.5131 178.6767 -0.752 178.5749 179.7706 -0.9026 177.4408 1.7127 -2.578 -178.3061 -176.2477 2.3473 4.2652 -177.1397 -0.2529 175.4811 -178.8726 -3.1386 -0.2651 179.9645 179.5644 -0.206 0.3749 -179.8834 -178.966 0.7757 0.1415 -179.5981 179.9102 0.1706 117.9405 -0.6311 -119.575 -62.5516 178.8768 59.9329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9616 LenP2D= 31221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.15D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00169 0.00261 0.00983 0.01104 0.01454 0.01516 0.01619 0.01679 0.01687 0.01736 0.01788 0.01803 0.01834 0.01952 0.01981 0.02044 0.02078 0.02090 0.02116 0.02131 0.02143 0.02156 0.02177 0.02453 0.02687 0.02971 0.03652 0.04424 0.06989 0.07737 0.15002 0.15314 0.15823 0.15891 0.15998 0.15999 0.16001 0.16011 0.16039 0.16081 0.16193 0.16227 0.16497 0.16783 0.22000 0.22574 0.22814 0.23235 0.23850 0.24270 0.24479 0.24640 0.24921 0.25019 0.25045 0.25685 0.26671 0.30746 0.30880 0.32045 0.32296 0.33385 0.34018 0.34079 0.34293 0.34884 0.34919 0.34940 0.35149 0.35164 0.35318 0.35878 0.37241 0.37461 0.39071 0.40846 0.41539 0.41618 0.42229 0.43348 0.43628 0.44053 0.44190 0.44278 0.45021 0.45357 0.45857 0.46973 0.47128 0.47172 0.48299 0.49634 0.52316 0.67473 0.92555 RFO step: Lambda=-5.28137818D-08. 1 2 0.00054565 0.00000023 0.00000078 0.00000076 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 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 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 2.39473 2.68897 2.63356 1.94118 2.56472 2.51479 2.70489 1.93612 1.93008 1.93070 1.91840 2.69825 2.78030 2.66270 2.79979 2.65824 2.72550 2.66199 2.81630 2.67321 2.67151 2.07249 2.67660 2.06103 2.72009 2.67488 2.07096 2.67792 2.06976 2.67570 2.07047 2.07036 2.88997 2.08663 2.08511 2.08661 2.24665 1.97149 2.06019 2.12357 2.03361 2.02028 1.97734 2.17602 2.01367 2.09338 1.88937 2.09878 2.29464 1.89944 2.12017 2.26351 1.89802 2.27624 2.10893 1.87824 2.08102 2.32392 2.09007 2.33341 1.85970 2.08022 2.11629 2.08635 2.06239 2.12397 2.09676 2.16267 2.01150 2.10826 2.13147 2.05652 2.09455 2.08110 2.10594 2.09615 2.08772 2.14354 2.05193 2.10088 2.09374 2.08857 2.10673 2.08705 2.08941 2.16135 2.12410 1.99774 1.90234 1.90061 1.98799 1.87069 1.89655 1.90216 -0.20490 2.97843 2.82736 -0.27249 -0.07432 3.06804 -3.10184 0.04053 -0.00993 -3.13492 3.13642 -0.00505 2.11691 -1.06326 -0.27423 2.82879 -3.12428 -0.00243 3.12793 3.11248 -0.04034 0.00094 -3.13949 -3.10989 0.03287 0.02465 -3.08936 3.13242 0.01841 -3.13855 0.00295 0.01549 -3.12619 0.00269 -3.12712 3.13047 0.00066 0.00091 -3.13890 3.14147 0.00166 3.14050 0.00029 0.00020 -3.14002 3.13914 -0.00234 -0.00458 3.13712 -0.00248 3.13780 3.14144 -0.00146 3.12903 0.02683 -0.03966 3.14132 -3.04820 0.04944 0.08180 -3.10375 -0.06771 3.03616 3.11421 -0.06511 -0.00121 3.14126 3.13901 -0.00170 0.00150 -3.14060 -3.13885 0.00223 0.00038 -3.14070 3.14109 0.00000 1.08952 -0.94589 -3.07276 -2.05282 2.19495 0.06808 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00007 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00009 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00006 -0.00005 -0.00005 -0.00014 -0.00004 -0.00014 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00014 0.00011 0.00003 0.00006 0.00001 0.00004 -0.00064 -0.00059 -0.00068 -0.00061 -0.00056 -0.00065 0.00002 0.00005 0.00001 -0.00005 -0.00002 0.00001 -0.00018 -0.00004 -0.00003 0.00002 0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00005 0.00006 0.00009 0.00002 0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00003 -0.00003 0.00018 0.00031 0.00013 0.00020 0.00004 0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00006 -0.00008 0.00002 0.00002 -0.00003 -0.00009 0.00005 0.00003 -0.00011 0.00017 -0.00005 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00008 0.00007 -0.00006 -0.00007 0.00026 -0.00018 0.00005 -0.00003 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0.00003 -0.00003 0.00001 0.00020 0.00021 0.00006 0.00010 0.00004 0.00004 -0.00008 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00005 -0.00007 0.00001 0.00004 -0.00004 -0.00008 0.00005 0.00002 -0.00009 0.00014 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00010 0.00009 -0.00012 -0.00006 0.00029 -0.00020 0.00004 0.00001 -0.00035 -0.00022 -0.00027 -0.00014 -0.00007 -0.00053 -0.00015 -0.00061 0.00030 0.00023 0.00010 0.00038 0.00002 0.00015 -0.00047 -0.00034 -0.00008 -0.00027 -0.00016 -0.00019 -0.00008 0.00050 0.00013 0.00040 0.00004 0.00010 0.00017 0.00020 0.00027 0.00016 -0.00005 0.00003 -0.00017 -0.00006 -0.00004 0.00008 0.00010 -0.00052 -0.00023 -0.00020 0.00010 0.00035 0.00020 -0.00006 -0.00020 0.00011 0.00035 -0.00024 0.00000 -0.00004 -0.00039 0.00034 0.00000 0.00015 0.00001 0.00008 -0.00006 0.00032 0.00017 0.00030 0.00015 -0.00042 -0.00028 -0.00028 -0.00015 -0.00004 -0.00005 0.00011 0.00010 -0.00006 -0.00008 0.00027 0.00025 0.00009 0.00012 0.00011 0.00013 0.00058 0.00092 0.00074 0.00103 0.00136 0.00119 2.39476 2.68898 2.63354 1.94114 2.56470 2.51480 2.70481 1.93610 1.93006 1.93072 1.91842 2.69829 2.78030 2.66267 2.79977 2.65823 2.72550 2.66201 2.81636 2.67327 2.67158 2.07251 2.67664 2.06103 2.72006 2.67490 2.07098 2.67794 2.06975 2.67570 2.07048 2.07037 2.88997 2.08667 2.08513 2.08657 2.24667 1.97145 2.06020 2.12377 2.03382 2.02034 1.97744 2.17606 2.01371 2.09330 1.88938 2.09879 2.29463 1.89944 2.12015 2.26353 1.89802 2.27625 2.10892 1.87824 2.08101 2.32393 2.09005 2.33344 1.85970 2.08024 2.11634 2.08628 2.06240 2.12401 2.09672 2.16259 2.01155 2.10828 2.13138 2.05666 2.09450 2.08111 2.10597 2.09611 2.08773 2.14356 2.05189 2.10088 2.09371 2.08859 2.10671 2.08705 2.08942 2.16136 2.12399 1.99783 1.90222 1.90056 1.98828 1.87050 1.89659 1.90218 -0.20526 2.97822 2.82709 -0.27263 -0.07439 3.06752 -3.10199 0.03992 -0.00963 -3.13469 3.13652 -0.00467 2.11692 -1.06311 -0.27470 2.82845 -3.12436 -0.00270 3.12778 3.11229 -0.04042 0.00144 -3.13936 -3.10948 0.03291 0.02475 -3.08919 3.13262 0.01868 -3.13839 0.00290 0.01552 -3.12637 0.00263 -3.12716 3.13055 0.00076 0.00039 -3.13913 3.14127 0.00175 3.14085 0.00049 0.00014 -3.14022 3.13925 -0.00198 -0.00483 3.13713 -0.00252 3.13741 -3.14140 -0.00147 3.12919 0.02684 -0.03958 3.14126 -3.04789 0.04961 0.08210 -3.10359 -0.06813 3.03587 3.11393 -0.06526 -0.00125 3.14122 3.13912 -0.00160 0.00144 -3.14068 -3.13858 0.00248 0.00047 -3.14058 3.14119 0.00014 1.09010 -0.94497 -3.07201 -2.05180 2.19631 0.06927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.002752 0.000546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.825942e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 15 15 16 16 17 17 18 19 20 20 20 19 13 19 27 5 10 14 28 29 30 31 7 8 11 10 12 9 15 10 16 14 21 13 22 14 17 23 18 24 18 25 26 20 32 33 34 1.2672 1.4229 1.3936 1.0272 1.3572 1.3308 1.4314 1.0245 1.0214 1.0217 1.0152 1.4279 1.4713 1.409 1.4816 1.4067 1.4423 1.4087 1.4903 1.4146 1.4137 1.0967 1.4164 1.0907 1.4394 1.4155 1.0959 1.4171 1.0953 1.4159 1.0956 1.0956 1.5293 1.1042 1.1034 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 19 5 14 14 28 3 3 30 7 7 8 6 6 10 6 6 9 8 8 10 3 3 7 6 6 14 7 7 13 2 2 12 4 4 11 8 8 17 9 9 18 15 15 18 16 16 17 1 1 2 19 19 19 32 32 33 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 27 27 10 28 29 29 30 31 31 8 11 11 10 12 12 9 15 15 10 16 16 7 9 9 14 21 21 13 22 22 12 14 14 11 13 13 17 23 23 18 24 24 18 25 25 17 26 26 2 20 20 32 33 34 33 34 34 128.7234 112.9578 118.04 121.6715 116.5173 115.7536 113.2934 124.6766 115.3749 119.9417 108.2531 120.2514 131.4732 108.8301 121.4767 129.6894 108.7483 130.4191 120.8325 107.615 119.2338 133.1511 119.7524 133.6944 106.5532 119.1878 121.2545 119.539 118.1662 121.6947 120.1356 123.9118 115.2503 120.7943 122.1245 117.83 120.0086 119.2381 120.6616 120.1003 119.6174 122.8157 117.5668 120.3714 119.9624 119.6662 120.7066 119.5792 119.7141 123.836 121.7018 114.4622 108.9962 108.897 113.9035 107.1829 108.664 108.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 27 27 13 13 27 27 10 10 5 5 28 28 29 29 3 8 8 11 11 7 7 11 11 7 7 8 8 6 6 12 12 6 6 10 10 6 6 15 15 6 6 9 9 8 8 16 16 8 8 10 10 6 6 21 21 7 7 22 22 2 2 12 12 8 8 23 23 9 9 24 24 15 15 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 13 13 13 13 19 19 19 19 5 5 10 10 14 14 14 14 30 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 12 14 12 14 1 20 1 20 30 31 7 9 11 13 11 13 31 10 12 10 12 9 15 9 15 14 21 14 21 3 9 3 9 13 22 13 22 10 16 10 16 17 23 17 23 3 7 3 7 18 24 18 24 4 13 4 13 2 14 2 14 4 11 4 11 18 25 18 25 17 26 17 26 16 26 16 26 32 33 34 32 33 -11.7401 170.6516 161.9958 -15.6125 -4.2584 175.7859 -177.7222 2.322 -0.569 -179.6176 179.7036 -0.2893 121.2898 -60.9204 -15.7121 162.0778 -179.008 -0.139 179.2175 178.332 -2.3115 0.0538 -179.8794 -178.1834 1.8834 1.4124 -177.0074 179.4744 1.0546 -179.8256 0.169 0.8876 -179.1178 0.1542 -179.1707 179.3627 0.0378 0.0521 -179.8458 179.9928 0.0949 179.9376 0.0166 0.0113 -179.9097 179.8596 -0.1339 -0.2626 179.7439 -0.142 179.7827 -180.0086 -0.0838 179.2802 1.5373 -2.2724 179.9846 -174.649 2.8326 4.6868 -177.8316 -3.8796 173.959 178.431 -3.7304 -0.0696 179.9812 179.8518 -0.0974 0.0859 -179.9434 -179.8428 0.1279 0.0217 -179.9491 179.971 0.0003 62.4251 -54.1955 -176.0559 -117.6181 125.7613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18669999999986 AuxInfo=1/0/N:20,17,18,15,16,11,12,19,8,9,6,7,14,13,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s8;s3s7s9;s6;s7;s2s12;s4s11s13;s8;s9;s15;s16s17;s1s2;s19;s11;s12;s15;s16;s17;s18;s2;s4;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301729 0.000000 4.889518 5.437417 0.000000 4.897653 2.827115 6.600224 0.000000 6.085384 6.778136 1.361336 7.920423 0.000000 5.165048 4.229027 3.602794 3.723121 4.711625 0.000000 4.138250 3.721892 2.429558 4.232168 3.703937 1.430175 0.000000 6.412935 5.677077 3.664350 5.058716 4.422826 1.471691 2.353396 0.000000 6.356215 6.081748 2.568379 6.071327 3.070445 2.356497 2.373065 1.435733 0.000000 5.036937 5.069762 1.302468 5.701247 2.338196 2.377576 1.490298 2.378971 1.489891 0.000000 5.199744 3.755503 4.835174 2.467033 6.025609 1.383316 2.444826 2.597710 3.714904 3.690764 0.000000 2.845452 2.472421 3.045404 3.768333 4.403586 2.449117 1.382846 3.669057 3.734001 2.603954 2.849246 0.000000 2.882440 1.433880 4.441982 2.472505 5.799457 2.797019 2.403438 4.246121 4.716128 3.843320 2.457201 1.411987 0.000000 4.205726 2.458568 5.175651 1.436523 6.488823 2.408762 2.796355 3.834745 4.711677 4.266854 1.413324 2.460147 1.421641 0.000000 7.702343 6.791140 4.938885 5.679691 5.516864 2.597998 3.712106 1.384269 2.452320 3.694101 3.284670 4.978295 5.368401 4.676337 0.000000 7.615034 7.456067 3.299257 7.388986 3.221788 3.667835 3.738510 2.444574 1.383979 2.615476 4.975273 5.076103 6.098746 6.060327 2.841172 0.000000 8.772909 8.054175 5.340427 7.084841 5.581416 3.826519 4.699849 2.399881 2.790970 4.259921 4.670251 6.051409 6.622958 6.042749 1.408930 2.438919 0.000000 8.734979 8.336706 4.679055 7.818694 4.617044 4.233208 4.709256 2.782627 2.403183 3.847704 5.352258 6.090341 6.925160 6.617221 2.436393 1.409908 1.392280 0.000000 1.214212 1.410063 5.581952 4.149397 6.851810 5.196761 4.388847 6.574500 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AuxInfo=1/0/N:20,17,18,15,16,11,12,19,8,9,6,7,14,13,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s8;s3s7s9;s6;s7;s2s12;s4s11s13;s8;s9;s15;s16s17;s1s2;s19;s11;s12;s15;s16;s17;s18;s2;s4;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348361 0.000000 4.987475 5.479147 0.000000 4.998967 2.716088 6.606231 0.000000 6.162439 6.823825 1.357193 7.924777 0.000000 5.384376 4.237071 3.613678 3.762427 4.710581 0.000000 4.322979 3.756316 2.433700 4.248113 3.698749 1.427852 0.000000 6.640047 5.688041 3.682532 5.106715 4.425890 1.471274 2.349338 0.000000 6.567963 6.121779 2.594639 6.119619 3.073877 2.368301 2.382083 1.442271 0.000000 5.205464 5.106595 1.330768 5.711398 2.347234 2.366314 1.481583 2.366884 1.490324 0.000000 5.413269 3.724234 4.861145 2.489867 6.044175 1.409039 2.459943 2.626007 3.753342 3.701768 0.000000 2.956101 2.505959 3.041244 3.766471 4.398394 2.472858 1.406680 3.691181 3.764338 2.614531 2.872686 0.000000 2.991007 1.422941 4.442479 2.458542 5.798535 2.820990 2.421959 4.268869 4.747562 3.851642 2.471008 1.416394 0.000000 4.385670 2.417449 5.194630 1.431368 6.502687 2.434503 2.817973 3.860291 4.748896 4.280209 1.413704 2.483061 1.439408 0.000000 7.965184 6.806694 4.985647 5.744369 5.548840 2.614675 3.730508 1.408664 2.479328 3.708985 3.318003 5.021307 5.407707 4.709972 0.000000 7.864977 7.531281 3.377840 7.461713 3.279113 3.700778 3.782486 2.464558 1.414602 2.665686 5.031305 5.142624 6.161802 6.120963 2.855219 0.000000 9.054669 8.091950 5.419037 7.156845 5.648093 3.856687 4.738340 2.436344 2.839252 4.303347 4.713555 6.113494 6.677466 6.087958 1.415485 2.462147 0.000000 9.009296 8.402457 4.762061 7.901998 4.684669 4.272820 4.756524 2.819434 2.447578 3.898973 5.412154 6.161279 6.992041 6.679659 2.456641 1.417092 1.415917 0.000000 1.267239 1.393618 5.689662 4.073348 6.961159 5.280623 4.492820 6.667687 6.858945 5.638373 4.990604 3.094874 2.539282 3.759151 7.893803 8.230209 9.102957 9.247720 0.000000 2.445709 2.458869 7.181767 4.742246 8.431862 6.650698 5.970016 8.074435 8.343560 7.146277 6.175843 4.587213 3.842077 4.831437 9.242539 9.723200 10.498120 10.709525 1.529306 0.000000 6.437166 4.589882 5.791053 2.728114 6.894718 2.188999 3.462066 2.957094 4.300190 4.553788 1.096715 3.969040 3.463319 2.174884 3.165348 5.417700 4.571456 5.519680 5.919530 6.995268 0.000000 2.282182 2.769401 2.858551 4.635544 4.150874 3.468570 2.186408 4.533994 4.312455 2.933557 3.963291 1.090651 2.178717 3.470465 5.915692 5.594800 6.895511 6.759406 2.832334 4.334295 5.059556 0.000000 8.275358 6.837983 5.864180 5.356100 6.545386 2.926857 4.259151 2.181716 3.476175 4.546703 3.144545 5.397340 5.503846 4.550305 1.095907 3.951111 2.181868 3.448974 8.041062 9.293531 2.638367 6.388460 0.000000 8.154146 8.113042 3.311200 8.324286 2.774600 4.577374 4.380454 3.479389 2.209081 3.032031 5.956984 5.640495 6.802117 6.941006 3.949340 1.095269 3.434429 2.155071 8.663960 10.170576 6.432121 5.904385 5.045061 0.000000 10.069749 8.985963 6.511430 7.812003 6.694970 4.778215 5.769888 3.431015 3.934823 5.397099 5.457018 7.121778 7.584856 6.863879 2.180171 3.450075 1.095646 2.177366 10.056895 11.417912 5.124861 7.943419 2.512300 4.325279 0.000000 9.997193 9.475647 5.529860 8.991349 5.218653 5.366985 5.795933 3.914991 3.438510 4.823537 6.501668 7.193795 8.069730 7.775179 3.445955 2.177435 2.177837 1.095588 10.287162 11.759217 6.569985 7.733626 4.349176 2.464843 2.501256 0.000000 3.241076 1.027226 6.368502 2.228618 7.720487 4.670562 4.455986 6.136773 6.751198 5.875091 3.876208 3.350120 2.054317 2.481861 7.120050 8.162601 8.466240 8.918937 2.084055 2.556690 4.558183 3.746849 6.999656 8.824544 9.286457 10.006693 0.000000 4.917408 2.750299 7.048870 1.024550 8.377939 4.425578 4.779612 5.782862 6.736124 6.239938 3.222810 4.147382 2.807855 2.099527 6.449739 8.088684 7.851022 8.568998 3.953373 4.475205 3.466063 4.902706 6.071232 8.919726 8.510095 9.656166 2.231829 0.000000 5.998256 3.701192 7.226421 1.021355 8.503753 4.047863 4.807440 5.231025 6.403505 6.213471 2.657034 4.552709 3.344060 2.088636 5.628490 7.669548 7.037533 7.934902 5.064185 5.661635 2.480218 5.494414 5.064416 8.606648 7.570977 9.002753 3.139756 1.708937 0.000000 7.074572 7.540583 2.112731 8.364393 1.021684 4.885642 4.125082 4.287595 2.849378 2.653367 6.279726 5.054858 6.407422 6.933192 5.213241 2.615958 5.071880 3.952775 7.802273 9.292683 7.014255 4.970624 6.271509 1.885456 6.062865 4.349188 8.389260 8.867261 8.849406 0.000000 6.223632 7.210313 2.013312 8.585093 1.015176 5.583314 4.446916 5.410749 4.082085 3.225917 6.866657 4.914307 6.330591 7.186734 6.559754 4.257328 6.653155 5.647459 7.155523 8.570526 7.770140 4.452892 7.547078 3.642907 7.691491 6.107580 8.154170 8.985086 9.231870 1.763457 0.000000 2.781477 3.163444 7.413769 5.509632 8.603621 7.183495 6.414621 8.563625 8.738184 7.491619 6.808190 5.041577 4.461151 5.520278 9.763534 10.084285 10.977536 11.118649 2.158090 1.104195 7.659003 4.659672 9.865536 10.468366 11.917669 12.146148 3.281712 5.378545 6.387083 9.495259 8.665080 0.000000 2.729656 3.211971 7.665631 5.428161 8.876195 7.326278 6.593021 8.736948 8.954125 7.715386 6.878200 5.201764 4.536893 5.538240 9.924151 10.319930 11.164824 11.339654 2.156214 1.103392 7.696907 4.856687 9.993500 10.726735 12.096037 12.379586 3.378937 4.989844 6.369308 9.766552 8.947271 1.776678 0.000000 3.367000 2.568067 7.803904 4.272399 9.102768 6.763340 6.301551 8.222999 8.670523 7.598510 6.072946 4.993061 3.980544 4.675219 9.282698 10.074776 10.601273 10.952318 2.219565 1.104187 6.760610 4.961635 9.204684 10.619563 11.457144 12.025915 2.211501 3.962097 5.095907 9.906009 9.334615 1.794110 1.797068 0.000000 0.6457314 0.1981120 0.1521087 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= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9573 LenP2D= 31012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -872.743837476402 -872.723141734195 0.020695742206 -872.960764223859 -0.237622489664 -873.022780303801 -0.062016079942 -873.084125868130 -0.061345564329 -873.087132918046 -0.003007049917 -873.087860933007 -0.000728014961 -873.087984622899 -0.000123689892 -873.088013986376 -0.000029363478 -873.088015999947 -0.000002013571 -873.088078587388 -0.000062587441 -873.088078788660 -0.000000201271 -873.088078759747 0.000000028913 -873.088078933659 -0.000000173913 -873.088078961691 -0.000000028032 -873.088078962645 -0.000000000954 -873.088078962738 -0.000000000092 -873.088078962778 -0.000000000040 -873.088078962760 0.000000000017 -873.088078963 19 8.696288049031e+02 -4.890768944695e+03 1.720024169295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83621099e-03 -1.17398685e+00 -2.13723224e-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 8 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 -0.026805819 0.056179915 -0.035741107 -0.006008518 -0.003459330 -0.001853256 0.018016703 0.013563072 0.007600049 -0.003228429 0.009917888 -0.005662316 -0.003377774 0.011596220 -0.014116208 -0.011520196 0.014244460 0.000494093 -0.018121060 -0.000913436 -0.002564700 0.015902780 0.011264689 0.000235854 0.018000163 0.001719671 0.002101211 0.000118862 -0.029114457 -0.002125492 0.006952522 -0.004837058 0.001436769 0.010240961 0.010661081 0.000606072 0.009146416 0.006472103 0.000742488 0.003736991 -0.013103560 0.004666202 -0.005567554 -0.007969538 -0.000309056 -0.012611813 0.005093786 -0.000646112 -0.002258633 -0.014534207 -0.000531838 -0.010604001 0.012235223 0.000078083 0.017477598 -0.055011688 0.031858473 0.016604296 0.007283789 0.000297770 -0.000663032 -0.006894406 -0.000847882 -0.002203061 -0.004944738 0.000688778 0.001023293 -0.005679548 -0.000111090 -0.004525562 0.002498347 0.001364865 -0.003872036 -0.002569255 -0.000032765 -0.004668006 0.000479711 0.000024782 0.002772296 -0.000951074 -0.000858950 0.012179872 0.002515693 -0.002851531 -0.005199259 -0.007996149 0.005040915 -0.008759120 -0.002727409 0.001871388 0.000821194 0.003357459 0.005739338 -0.000741832 -0.001968141 0.005249410 -0.002836034 -0.000312241 -0.000387503 0.000577796 -0.006096872 -0.001456734 0.056179915 0.012222048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -873.103881747334 -873.103920769122 -0.000039021788 -873.103929595269 -0.000008826147 -873.103927951357 0.000001643912 -873.103930020808 -0.000002069451 -873.103930043050 -0.000000022242 -873.103930142104 -0.000000099054 -873.103930147772 -0.000000005668 -873.103930147885 -0.000000000113 -873.103930147919 -0.000000000034 -873.103930147951 -0.000000000032 -873.103930148 11 8.688650693584e+02 -4.865248594684e+03 1.707759063878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13252 0.85921 0.97271 0.86270 1.28780 1.06605 1.02491 0.41712 0.25519 0.37644 1.15916 0.83109 0.82599 0.73767 0.97386 1.00656 1.13714 0.16218 0.15031 0.46776 1.15987 0.83016 0.90062 0.74489 1.07893 0.94501 0.84451 0.13284 0.02935 0.26202 1.15917 0.83123 0.81981 0.78463 1.05133 0.95643 1.10654 0.34082 0.23641 0.42622 1.15911 0.83144 0.82734 0.71872 0.94404 0.96181 1.21186 0.19170 0.19465 0.52842 1.17429 0.81375 0.74903 0.44756 0.90686 0.92496 0.79583 -0.10971 -0.19110 0.22082 1.17431 0.81370 0.74884 0.47882 0.92593 0.90411 0.78791 -0.11060 -0.24551 0.22830 1.17435 0.81372 0.75331 0.46239 0.91607 0.91880 0.77160 -0.06670 -0.15278 0.22065 1.17434 0.81379 0.74969 0.44829 0.91550 0.90426 0.78775 -0.10232 -0.18653 0.22084 1.17428 0.81387 0.75294 0.40666 0.90373 0.85962 0.84072 0.34818 0.01275 0.23247 1.17429 0.81401 0.74108 0.56330 0.90376 0.93451 0.80344 0.15150 0.21352 0.26693 1.17430 0.81392 0.74555 0.60428 0.91509 0.95997 0.76229 0.13784 0.25794 0.21933 1.17434 0.81399 0.75739 0.34247 0.81023 0.93933 0.83326 -0.07760 -0.13791 0.21397 1.17436 0.81399 0.75423 0.37622 0.89402 0.85175 0.82517 -0.03137 -0.06379 0.22147 1.17435 0.81403 0.74899 0.55705 0.91726 0.93919 0.76529 0.06098 0.18625 0.24794 1.17436 0.81402 0.74925 0.55087 0.91845 0.92696 0.77274 0.00440 0.19196 0.26833 1.17442 0.81413 0.75522 0.52432 0.92324 0.92317 0.75450 0.05385 0.06656 0.24844 1.17440 0.81413 0.75256 0.53371 0.93313 0.90885 0.76335 0.14645 0.00321 0.24976 1.17457 0.81420 0.79253 0.24606 0.89759 0.83264 0.74092 0.07681 0.06347 0.15753 1.17420 0.81431 0.72658 0.71514 0.87137 0.92758 0.93581 0.16141 0.21653 0.24266 0.51573 0.24700 0.50369 0.15452 0.51691 0.24012 0.52300 0.27301 0.51610 0.25726 0.51612 0.25869 0.48744 0.18962 0.49565 0.20368 0.49665 0.20054 0.49623 0.19919 0.49556 0.17475 0.50396 0.24136 0.50429 0.24102 0.51145 0.27555 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 O 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 -0.254644 -0.451721 0.071806 -0.712594 -0.569088 0.267707 0.294191 0.188579 0.274390 -0.345230 -0.566339 -0.590502 0.330543 0.183949 -0.411339 -0.371342 -0.237843 -0.279551 0.203685 -0.785579 0.237271 0.341792 0.242976 0.203988 0.226640 0.225191 0.322945 0.300669 0.302810 0.304581 0.329682 0.254687 0.254691 0.213000 0.00000 -3.17175428e-01 -1.33111318e+00 3.23218700e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8062 -3.3834 0.0822 3.4790 -89.9182 -93.2754 -122.5853 -24.7700 0.6986 3.8069 12.0081 8.6509 -20.6590 -24.7700 0.6986 3.8069 9.9945 -3.1226 12.6314 -61.6095 -31.2509 9.5957 11.6919 -0.0167 0.0473 17.1422 -5847.3189 -1496.6304 -148.1530 -210.1104 26.7086 -299.1073 20.1681 4.2126 6.8851 -1360.7505 -1222.0114 -399.2935 59.1720 -6.9386 2.0286 0 -873.1039301 8.063E-9 1.966E-5 8.9277166,6.4317208,-15.3594374,-18.4158602,0.5194122,2.8303477 C01 [X(C15H14N4O1)] -0.3171754 -1.3311132 0.0323219 @ 0.000000660 0.000032481 0.000012028 0.000001100 0.000013742 0.000025432 -0.000037986 0.000007231 -0.000009742 -0.000037693 0.000011773 -0.000024621 0.000044746 -0.000009744 0.000007441 0.000000506 -0.000017557 -0.000025670 0.000007717 0.000022462 0.000009414 0.000008443 0.000002473 0.000045992 0.000012162 -0.000016383 -0.000041706 0.000035070 -0.000007825 0.000027065 -0.000033311 0.000009106 0.000005741 -0.000020542 0.000019558 -0.000005536 0.000000904 -0.000035451 0.000001350 0.000058495 0.000000756 0.000016583 0.000006044 0.000000087 0.000008616 -0.000015667 0.000017732 -0.000021299 -0.000009619 0.000008766 -0.000001653 -0.000009485 -0.000007041 0.000005327 0.000013415 -0.000044296 -0.000049329 -0.000029921 -0.000079107 0.000011331 0.000004630 -0.000007871 -0.000005898 0.000006108 -0.000004029 -0.000002726 -0.000005319 -0.000003632 -0.000002804 -0.000002245 -0.000006883 0.000010688 0.000000201 -0.000002594 -0.000001539 -0.000002442 0.000003354 0.000002594 -0.000008317 0.000016851 -0.000005261 0.000003894 -0.000012861 -0.000000287 0.000001400 0.000001325 0.000002406 -0.000008889 0.000011634 0.000003870 -0.000007400 0.000011812 -0.000004940 0.000003504 0.000024111 0.000001600 0.000003267 0.000018506 0.000004001 0.000016569 0.000021515 0.000001533 252.18669999999986 AuxInfo=1/0/N:20,17,18,15,16,11,12,19,8,9,6,7,14,13,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s8;s3s7s9;s6;s7;s2s12;s4s11s13;s8;s9;s15;s16s17;s1s2;s19;s11;s12;s15;s16;s17;s18;s2;s4;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000274924 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18669999999986 0 1 AuxInfo=1/0/N:20,17,18,15,16,11,12,19,8,9,6,7,14,13,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s8;s3s7s9;s6;s7;s2s12;s4s11s13;s8;s9;s15;s16s17;s1s2;s19;s11;s12;s15;s16;s17;s18;s2;s4;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12852.inp" -scrdir="/scratch/" chk=000274924-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000274924 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 16 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 15.9949146 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 0 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 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| 0.000092 0.000023 0.006959 0.001243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.882658e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1415.5204880577 228 536 228 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 34 34 34 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 0 252.18669999999986 AuxInfo=1/0/N:20,17,18,15,16,11,12,19,8,9,6,7,14,13,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s8;s3s7s9;s6;s7;s2s12;s4s11s13;s8;s9;s15;s16s17;s1s2;s19;s11;s12;s15;s16;s17;s18;s2;s4;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348361 0.000000 4.987475 5.479147 0.000000 4.998968 2.716088 6.606232 0.000000 6.162439 6.823825 1.357192 7.924777 0.000000 5.384376 4.237072 3.613679 3.762427 4.710581 0.000000 4.322979 3.756317 2.433700 4.248113 3.698749 1.427852 0.000000 6.640047 5.688041 3.682532 5.106715 4.425889 1.471273 2.349338 0.000000 6.567964 6.121779 2.594639 6.119620 3.073877 2.368301 2.382083 1.442271 0.000000 5.205464 5.106595 1.330768 5.711398 2.347234 2.366314 1.481582 2.366884 1.490325 0.000000 5.413270 3.724235 4.861146 2.489867 6.044175 1.409039 2.459943 2.626007 3.753343 3.701768 0.000000 2.956101 2.505960 3.041244 3.766472 4.398393 2.472858 1.406680 3.691180 3.764338 2.614531 2.872687 0.000000 2.991008 1.422941 4.442479 2.458543 5.798535 2.820990 2.421959 4.268869 4.747562 3.851642 2.471009 1.416394 0.000000 4.385671 2.417450 5.194630 1.431368 6.502687 2.434503 2.817973 3.860290 4.748896 4.280208 1.413704 2.483061 1.439408 0.000000 7.965184 6.806695 4.985647 5.744369 5.548840 2.614675 3.730508 1.408664 2.479328 3.708985 3.318003 5.021307 5.407707 4.709971 0.000000 7.864978 7.531282 3.377841 7.461714 3.279113 3.700779 3.782487 2.464559 1.414602 2.665687 5.031306 5.142624 6.161802 6.120964 2.855219 0.000000 9.054669 8.091951 5.419037 7.156846 5.648092 3.856687 4.738340 2.436344 2.839252 4.303347 4.713555 6.113494 6.677466 6.087958 1.415484 2.462147 0.000000 9.009296 8.402457 4.762061 7.901998 4.684669 4.272821 4.756524 2.819434 2.447578 3.898973 5.412154 6.161279 6.992041 6.679659 2.456641 1.417092 1.415918 0.000000 1.267238 1.393618 5.689661 4.073348 6.961159 5.280623 4.492819 6.667686 6.858945 5.638372 4.990604 3.094874 2.539282 3.759151 7.893802 8.230209 9.102957 9.247720 0.000000 2.445710 2.458868 7.181768 4.742246 8.431862 6.650698 5.970016 8.074434 8.343561 7.146277 6.175844 4.587213 3.842078 4.831438 9.242539 9.723201 10.498120 10.709525 1.529306 0.000000 6.437166 4.589882 5.791053 2.728114 6.894718 2.188998 3.462066 2.957094 4.300190 4.553788 1.096714 3.969040 3.463318 2.174882 3.165349 5.417700 4.571457 5.519680 5.919529 6.995267 0.000000 2.282182 2.769401 2.858551 4.635544 4.150874 3.468569 2.186408 4.533994 4.312455 2.933556 3.963291 1.090650 2.178717 3.470466 5.915692 5.594800 6.895511 6.759406 2.832334 4.334295 5.059555 0.000000 8.275359 6.837984 5.864180 5.356100 6.545386 2.926857 4.259152 2.181716 3.476175 4.546703 3.144545 5.397341 5.503847 4.550305 1.095908 3.951112 2.181868 3.448974 8.041062 9.293532 2.638368 6.388460 0.000000 8.154147 8.113043 3.311201 8.324287 2.774601 4.577375 4.380455 3.479389 2.209081 3.032032 5.956984 5.640496 6.802117 6.941006 3.949339 1.095268 3.434429 2.155070 8.663960 10.170576 6.432121 5.904385 5.045060 0.000000 10.069750 8.985963 6.511431 7.812003 6.694970 4.778216 5.769889 3.431016 3.934823 5.397100 5.457018 7.121779 7.584857 6.863879 2.180171 3.450075 1.095646 2.177367 10.056895 11.417912 5.124861 7.943420 2.512299 4.325279 0.000000 9.997194 9.475648 5.529860 8.991350 5.218653 5.366986 5.795933 3.914992 3.438510 4.823538 6.501668 7.193795 8.069730 7.775179 3.445955 2.177435 2.177836 1.095588 10.287162 11.759217 6.569985 7.733626 4.349176 2.464843 2.501256 0.000000 3.241076 1.027226 6.368502 2.228618 7.720487 4.670562 4.455986 6.136773 6.751199 5.875091 3.876208 3.350120 2.054317 2.481862 7.120050 8.162602 8.466241 8.918937 2.084055 2.556689 4.558183 3.746848 6.999656 8.824544 9.286457 10.006693 0.000000 4.917408 2.750299 7.048870 1.024549 8.377939 4.425578 4.779611 5.782862 6.736124 6.239938 3.222810 4.147382 2.807855 2.099527 6.449740 8.088685 7.851023 8.568998 3.953373 4.475205 3.466063 4.902705 6.071232 8.919726 8.510096 9.656166 2.231829 0.000000 5.998256 3.701193 7.226422 1.021354 8.503753 4.047863 4.807440 5.231025 6.403505 6.213471 2.657034 4.552710 3.344060 2.088636 5.628491 7.669548 7.037533 7.934903 5.064185 5.661635 2.480218 5.494414 5.064417 8.606648 7.570978 9.002753 3.139757 1.708937 0.000000 7.074573 7.540583 2.112731 8.364393 1.021684 4.885642 4.125082 4.287595 2.849378 2.653368 6.279727 5.054858 6.407423 6.933192 5.213241 2.615958 5.071880 3.952774 7.802273 9.292683 7.014255 4.970624 6.271509 1.885456 6.062866 4.349189 8.389260 8.867262 8.849406 0.000000 6.223632 7.210313 2.013312 8.585093 1.015176 5.583314 4.446916 5.410748 4.082085 3.225917 6.866657 4.914306 6.330591 7.186734 6.559753 4.257327 6.653155 5.647459 7.155523 8.570526 7.770139 4.452892 7.547078 3.642907 7.691492 6.107581 8.154170 8.985086 9.231870 1.763457 0.000000 2.781477 3.163443 7.413769 5.509632 8.603621 7.183495 6.414620 8.563625 8.738185 7.491619 6.808190 5.041577 4.461151 5.520279 9.763534 10.084285 10.977537 11.118649 2.158090 1.104195 7.659002 4.659672 9.865536 10.468367 11.917669 12.146149 3.281711 5.378545 6.387082 9.495260 8.665080 0.000000 2.729656 3.211971 7.665631 5.428161 8.876195 7.326278 6.593021 8.736947 8.954126 7.715386 6.878200 5.201764 4.536894 5.538241 9.924152 10.319931 11.164824 11.339654 2.156214 1.103393 7.696907 4.856687 9.993501 10.726736 12.096038 12.379587 3.378937 4.989844 6.369307 9.766553 8.947271 1.776678 0.000000 3.367000 2.568067 7.803904 4.272399 9.102768 6.763340 6.301551 8.222998 8.670523 7.598510 6.072947 4.993062 3.980545 4.675219 9.282699 10.074777 10.601273 10.952318 2.219566 1.104186 6.760609 4.961635 9.204685 10.619564 11.457145 12.025916 2.211500 3.962097 5.095907 9.906009 9.334615 1.794110 1.797068 0.000000 C15H14N4O 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 0 252.18669999999986 AuxInfo=1/0/N:20,17,18,15,16,11,12,19,8,9,6,7,14,13,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34O1NN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s8;s3s7s9;s6;s7;s2s12;s4s11s13;s8;s9;s15;s16s17;s1s2;s19;s11;s12;s15;s16;s17;s18;s2;s4;s4;s5;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6457314 0.1981120 0.1521087 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= 11026 NPrTT= 57078 LenC2= 9573 LenP2D= 31012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -872.755264458668 -872.859217921484 -0.103953462816 -872.936298672914 -0.077080751430 -872.457558072344 0.478740600571 -873.068126696204 -0.610568623860 -873.101338487667 -0.033211791463 -873.103804224874 -0.002465737207 -873.103899595161 -0.000095370287 -873.103927698576 -0.000028103415 -873.103936536855 -0.000008838279 -873.103923508178 0.000013028678 -873.103922783182 0.000000724996 -873.103923815426 -0.000001032244 -873.103923829644 -0.000000014218 -873.103923877482 -0.000000047838 -873.103923878957 -0.000000001476 -873.103923879097 -0.000000000140 -873.103923879098 -0.000000000001 -873.103923879154 -0.000000000056 -873.103923879 19 8.688650869463e+02 -4.865248493429e+03 1.707758994545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789228. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.13D+03 2.03D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.46D+02 3.18D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.63D+00 1.28D-01. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.54D-04 1.77D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.33D-07 4.40D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.16D-11 5.31D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.21D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.193 -2.570 256.312 -1.050 -1.534 82.019 638.509 -4.329 670.772 -5.085 -9.132 127.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2470.700S Fri Mar 9 12:40:23 2018 -18.72621 -14.04272 -14.03738 -14.03272 -14.01189 -9.99893 -9.94554 -9.94350 -9.93068 -9.91322 -9.91262 -9.91041 -9.90642 -9.90578 -9.90475 -9.90272 -9.90181 -9.89994 -9.89855 -9.89011 -0.94028 -0.92417 -0.86450 -0.82730 -0.80503 -0.76019 -0.74061 -0.70881 -0.68301 -0.67509 -0.66288 -0.63719 -0.59684 -0.58047 -0.54790 -0.53692 -0.52769 -0.51042 -0.49767 -0.48285 -0.46767 -0.46017 -0.45017 -0.42257 -0.41665 -0.40836 -0.39752 -0.38856 -0.38494 -0.37572 -0.37254 -0.37162 -0.35691 -0.34597 -0.33928 -0.33143 -0.32844 -0.32710 -0.30891 -0.30429 -0.29548 -0.27626 -0.25868 -0.24200 -0.22377 -0.22160 -0.21000 -0.19426 -0.17851 -0.16604 -0.07953 -0.05689 -0.02202 -0.02145 0.01630 0.03689 0.03777 0.04575 0.08005 0.09187 0.09717 0.10671 0.11184 0.12021 0.12384 0.12559 0.13922 0.14408 0.14683 0.15267 0.16346 0.17234 0.17611 0.18438 0.19135 0.19957 0.20638 0.20807 0.22043 0.22539 0.23617 0.23914 0.25363 0.25675 0.26278 0.26542 0.27207 0.28111 0.28633 0.28982 0.29653 0.30087 0.31254 0.31400 0.32720 0.33163 0.34073 0.34701 0.35035 0.35612 0.36471 0.37328 0.37645 0.38392 0.38699 0.39100 0.39499 0.39911 0.40538 0.40752 0.41148 0.41317 0.42616 0.43003 0.43778 0.44586 0.44930 0.45513 0.46167 0.46388 0.48704 0.49370 0.50163 0.51706 0.51769 0.52968 0.53237 0.54664 0.56196 0.57509 0.58876 0.59020 0.59347 0.60585 0.61446 0.63684 0.64365 0.64683 0.65463 0.66739 0.68554 0.69857 0.71525 0.74518 0.75878 0.76721 0.78780 0.79738 0.81400 0.83436 0.83740 0.86641 0.87779 0.90094 0.90692 0.92616 0.94263 0.94912 0.95325 0.96562 0.98576 0.99310 1.01885 1.02543 1.05785 1.06042 1.07377 1.10252 1.10772 1.11585 1.15439 1.15726 1.17119 1.18717 1.19705 1.21784 1.22309 1.25063 1.26756 1.29890 1.33463 1.38056 1.41001 1.44399 1.46404 1.47369 1.51994 1.68403 22.26167 22.41919 22.45844 22.53739 22.58462 22.61280 22.62260 22.63585 22.66065 22.69506 22.73642 22.74971 22.76597 22.80301 22.83946 31.38731 31.48741 31.51385 31.51881 41.55368 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 O 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 -0.254634 -0.451699 0.071797 -0.712594 -0.569090 0.267716 0.294178 0.188571 0.274374 -0.345171 -0.566357 -0.590545 0.330556 0.183952 -0.411359 -0.371319 -0.237845 -0.279552 0.203666 -0.785574 0.237273 0.341809 0.242973 0.203985 0.226636 0.225192 0.322941 0.300669 0.302811 0.304582 0.329683 0.254686 0.254690 0.212999 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 N C C C C C C C C C C C C C C C -0.254634 -0.128758 0.071797 -0.109114 0.065175 0.267716 0.294178 0.188571 0.274374 -0.345171 -0.329084 -0.248737 0.330556 0.183952 -0.168386 -0.167334 -0.011208 -0.054360 0.203666 -0.063199 0.00000 -2.99343571e-01 -1.33537037e+00 2.76235722e-02 3.54193387e+02 -2.57018417e+00 2.56311651e+02 -1.04961838e+00 -1.53375342e+00 8.20193985e+01 -0.0007 -0.0004 -0.0003 0.7164 3.2355 7.6235 35.4565 54.7507 68.7545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4501 54.7381 68.7359 77.7643 92.3799 98.0955 130.9401 171.9635 191.0953 193.3899 226.8772 239.7907 265.8622 284.7001 306.1284 352.8500 361.6390 391.4654 416.6348 430.1169 434.7951 445.7770 474.9700 516.0553 539.5626 555.3919 576.9374 592.0882 626.5794 631.2903 637.3563 650.1977 701.1876 709.8821 725.2763 739.2944 773.4609 784.7835 798.2967 823.7383 859.0897 877.1102 883.5479 930.4052 936.1752 952.1204 977.6370 979.6685 1004.9239 1035.3903 1038.7881 1051.1557 1083.6424 1118.0652 1155.7499 1173.3787 1190.1166 1200.0398 1214.1865 1228.6020 1252.6525 1269.2821 1292.8046 1355.5384 1381.8830 1386.3482 1399.6045 1441.7406 1449.8333 1450.8386 1464.8209 1471.4858 1491.2994 1495.3503 1573.8798 1584.4214 1590.9240 1612.4370 1615.9179 1626.5273 1643.4910 1648.1240 2992.8111 3092.4089 3098.8680 3120.1380 3122.4503 3127.3395 3141.4395 3161.6021 3198.3920 3454.3790 3469.6487 3482.0924 3604.9584 3672.4206 5.5844 3.8263 2.1823 1.4321 5.0264 3.4926 3.3594 5.2232 2.6452 4.1813 2.0354 4.2882 2.4828 2.9139 3.3435 4.9050 3.1308 4.3477 3.9339 2.0272 3.1237 3.1324 2.6727 6.2851 4.9891 1.7360 3.9248 3.0851 2.3973 3.6185 4.4255 2.5471 3.6342 5.3414 5.4253 1.5755 1.2339 2.4673 3.1646 3.9208 1.5067 2.0135 5.1841 1.4493 4.9964 1.5027 1.3410 2.2382 2.2425 2.3824 1.6313 3.2349 1.4729 1.8237 3.1978 1.2889 2.3174 1.8595 2.5298 2.2400 1.5029 2.3077 1.6401 3.5328 6.4319 1.2258 3.7664 3.0211 1.0940 2.4965 1.7683 1.7995 3.7378 3.0882 8.0128 6.2321 6.3879 6.6731 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