Gaussian 09 GINC-KIMIK2033 CBGUSER 000224173 EM64L-G09RevD.01 2-Dec-2017 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 212.11799999999988 0 1 AuxInfo=1/0/N:16,15,14,9,8,13,11,12,10,7,6,5,4,3,2,1/CRV:6.3,7.2,8.3,9.3,11.1,13.1,14.1,15.1/rA:30OO1O1O1NN1CCCC3C2C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s6s7;s3s5;s4s9;s1;s12;s14;s8;s8;s9;s9;s5;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29774.inp" -scrdir="/scratch/" chk=000224173.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 000224173 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 12 13 14 14 14 15 15 15 16 16 16 10 14 10 12 13 7 12 21 11 8 10 11 9 17 18 13 19 20 15 22 16 23 24 25 26 27 28 29 30 1.3688 1.4703 1.2015 1.2124 1.2092 1.4794 1.415 1.0273 1.1526 1.5428 1.5643 1.484 1.5267 1.1188 1.1148 1.5139 1.1139 1.1109 1.502 1.1023 1.5113 1.1056 1.1041 1.1043 1.098 1.0994 1.0974 1.1008 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 12 5 5 5 8 8 10 7 7 7 9 9 17 8 8 8 13 13 19 1 1 2 3 3 5 4 4 9 1 1 1 16 16 23 12 12 12 25 25 26 14 14 14 28 28 29 1 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 12 21 21 8 10 11 10 11 11 9 17 18 17 18 18 13 19 20 19 20 20 2 7 7 5 15 15 9 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 118.3178 124.8581 113.9739 119.1447 115.1945 106.5926 109.1847 110.117 108.4419 107.0095 114.0535 109.2221 109.3747 109.0254 109.3105 105.5034 111.5513 110.7781 110.0955 108.3409 109.6315 106.2895 123.5323 108.1524 128.3091 122.3933 124.2969 113.2798 123.5583 121.7837 114.6553 109.514 100.4296 108.3164 113.4895 113.0477 111.1867 109.7102 113.1897 112.1849 106.9237 106.5503 107.9378 111.5112 111.6299 111.7339 107.2475 107.4825 106.9725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 6 6 11 11 7 7 16 16 -1 -2 180.6215 estimate D2E/DX2|estimate D2E/DX2 179.3663 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 14 14 10 10 10 12 12 12 21 21 21 7 7 21 21 5 5 5 10 10 10 11 11 11 5 5 8 8 11 11 7 7 7 17 17 17 18 18 18 8 8 19 19 20 20 3 3 3 5 5 5 1 1 1 23 23 23 24 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 14 14 14 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 7 16 23 24 8 10 11 8 10 11 3 15 3 15 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 13 19 20 13 19 20 13 19 20 4 22 4 22 4 22 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 4.1174 -176.7267 76.6647 -163.6518 -47.0349 -33.3505 -155.816 88.9151 163.0568 40.5913 -74.6776 9.2146 -172.7019 172.0266 -9.89 -59.2411 63.0141 178.0183 61.3168 -176.428 -61.4238 178.0955 -59.6493 55.3549 -50.6207 128.4827 -176.2254 2.878 66.1059 -114.7907 -172.0153 -51.2376 66.0378 65.6216 -173.6007 -56.3253 -49.2397 71.538 -171.1866 10.6112 -169.9857 -111.5806 67.8226 132.8255 -47.7713 5.2042 124.5358 -113.0163 -172.8369 -53.5052 68.9427 169.8946 -70.163 49.581 58.5836 178.526 -61.73 -69.2338 50.7086 170.4526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7091 LenP2D= 23424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.14D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00081 0.00177 0.00443 0.00464 0.00603 0.00682 0.00742 0.01179 0.01590 0.02107 0.03497 0.03634 0.03784 0.03893 0.04780 0.04879 0.05112 0.05174 0.05295 0.05571 0.05660 0.05879 0.06459 0.06872 0.07003 0.07595 0.08150 0.08451 0.09531 0.10939 0.11649 0.12233 0.13119 0.13717 0.15442 0.15665 0.15910 0.15985 0.16001 0.16029 0.16125 0.16303 0.19826 0.20874 0.21526 0.21848 0.21997 0.22149 0.23628 0.24731 0.24962 0.25716 0.25927 0.28383 0.29362 0.29960 0.31111 0.31303 0.31836 0.32053 0.32235 0.32285 0.32609 0.33074 0.33199 0.33232 0.33414 0.33596 0.33695 0.33757 0.33961 0.33982 0.34307 0.34608 0.35590 0.40273 0.43202 0.44723 0.51465 0.76955 0.98962 1.02838 1.27093 RFO step: Lambda=-1.82542537D-08. 1 2 3 0.00103514 0.00000102 0.00000000 0.00000096 0.00000008 0.00000008 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 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 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 2.62320 2.84759 2.35212 2.38958 2.36698 2.79803 2.63536 1.93465 2.25332 2.94706 2.96258 2.82916 2.90300 2.07960 2.08446 2.87214 2.10034 2.09692 2.88383 2.11949 2.88864 2.08066 2.08579 2.08363 2.08525 2.08701 2.08916 2.08343 2.08443 2.03879 2.15649 2.00981 2.08670 1.99358 1.89459 1.91925 1.90923 1.90447 1.83610 1.96620 1.88755 1.88049 1.92145 1.91826 1.88775 1.97477 1.95199 1.94640 1.86124 1.87622 1.84592 2.17492 1.93517 2.17285 2.14398 2.13767 2.00152 2.18232 2.10689 1.99396 1.92408 1.80173 1.88379 1.96571 1.95362 1.92743 1.90197 1.98540 1.89915 1.90406 1.87100 1.89890 1.90749 1.93935 1.93932 1.88574 1.88886 1.90162 3.12557 3.14106 0.07755 -3.04148 1.45136 -2.72824 -0.68726 -0.96379 -3.09911 1.18404 2.44129 0.30597 -1.69407 0.10646 -3.03164 2.97359 -0.16450 -0.95353 1.17415 -3.07231 1.17378 -2.98173 -0.94500 -3.10934 -0.98167 1.05506 -0.47274 2.69138 -2.65852 0.50560 1.58102 -1.53805 -3.12508 -1.02274 1.04035 1.04972 -3.13112 -1.06803 -1.02792 1.07442 3.13751 0.04094 -3.10532 -2.11229 1.02463 2.19780 -0.94846 0.86332 2.99187 -1.17145 -2.28175 -0.15320 1.96666 3.06554 -1.13820 0.98226 1.06351 -3.14023 -1.01977 -1.12062 0.95883 3.07929 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -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 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 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 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00014 0.00010 0.00002 0.00002 0.00002 -0.00002 -0.00008 -0.00004 0.00009 -0.00001 0.00008 -0.00004 0.00004 -0.00001 -0.00008 -0.00001 0.00005 0.00003 -0.00001 0.00006 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00008 0.00005 0.00004 0.00005 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00017 0.00003 0.00002 -0.00008 0.00010 0.00010 0.00013 -0.00029 -0.00030 -0.00034 -0.00038 -0.00038 -0.00043 0.00000 0.00021 0.00009 0.00030 -0.00028 -0.00038 -0.00039 -0.00024 -0.00033 -0.00035 -0.00023 -0.00033 -0.00035 0.00033 0.00023 0.00042 0.00032 0.00039 0.00029 -0.00055 -0.00055 -0.00058 -0.00044 -0.00044 -0.00046 -0.00043 -0.00043 -0.00046 0.00010 0.00002 0.00011 0.00002 0.00006 -0.00002 -0.00208 -0.00209 -0.00216 -0.00229 -0.00230 -0.00237 -0.00008 -0.00008 -0.00010 -0.00007 -0.00007 -0.00009 -0.00012 -0.00012 -0.00014 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00010 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00006 -0.00005 0.00001 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00008 0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00010 0.00011 -0.00006 0.00001 0.00010 0.00012 0.00012 0.00018 0.00014 0.00014 -0.00002 -0.00006 -0.00006 -0.00005 -0.00006 0.00015 0.00015 0.00006 0.00005 0.00006 0.00016 0.00014 0.00015 0.00013 0.00012 0.00013 0.00047 0.00054 0.00046 0.00053 0.00046 0.00053 0.00044 0.00045 0.00043 0.00046 0.00048 0.00045 0.00045 0.00046 0.00044 -0.00041 -0.00035 -0.00042 -0.00035 -0.00041 -0.00035 -0.00038 -0.00037 -0.00027 -0.00038 -0.00036 -0.00027 0.00022 0.00019 0.00021 0.00019 0.00017 0.00018 0.00021 0.00018 0.00020 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00004 -0.00008 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00018 0.00019 -0.00002 0.00001 0.00004 -0.00004 -0.00010 -0.00005 0.00010 -0.00001 0.00009 -0.00003 -0.00001 0.00000 -0.00007 0.00002 0.00007 -0.00001 -0.00002 0.00012 -0.00009 0.00001 -0.00006 0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00005 -0.00004 0.00006 0.00005 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00008 0.00014 -0.00005 -0.00008 0.00020 0.00022 0.00025 -0.00012 -0.00016 -0.00020 -0.00040 -0.00044 -0.00049 -0.00005 0.00016 0.00024 0.00045 -0.00022 -0.00033 -0.00034 -0.00008 -0.00019 -0.00020 -0.00010 -0.00021 -0.00022 0.00080 0.00076 0.00088 0.00085 0.00085 0.00082 -0.00012 -0.00010 -0.00015 0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00003 -0.00031 -0.00033 -0.00032 -0.00033 -0.00035 -0.00037 -0.00246 -0.00246 -0.00243 -0.00266 -0.00266 -0.00263 0.00014 0.00011 0.00011 0.00012 0.00010 0.00010 0.00009 0.00006 0.00006 2.62319 2.84758 2.35210 2.38959 2.36697 2.79804 2.63533 1.93466 2.25329 2.94701 2.96251 2.82917 2.90303 2.07960 2.08447 2.87212 2.10034 2.09693 2.88389 2.11947 2.88865 2.08066 2.08579 2.08359 2.08524 2.08703 2.08916 2.08343 2.08443 2.03880 2.15649 2.00982 2.08675 1.99340 1.89479 1.91923 1.90924 1.90451 1.83606 1.96610 1.88750 1.88059 1.92144 1.91835 1.88772 1.97476 1.95199 1.94633 1.86126 1.87629 1.84591 2.17490 1.93529 2.17276 2.14399 2.13762 2.00157 2.18230 2.10689 1.99398 1.92404 1.80174 1.88379 1.96573 1.95359 1.92746 1.90193 1.98536 1.89921 1.90411 1.87097 1.89891 1.90749 1.93932 1.93934 1.88574 1.88887 1.90163 3.12549 3.14120 0.07751 -3.04156 1.45156 -2.72802 -0.68701 -0.96390 -3.09927 1.18384 2.44089 0.30553 -1.69455 0.10641 -3.03148 2.97384 -0.16405 -0.95374 1.17382 -3.07264 1.17370 -2.98193 -0.94520 -3.10944 -0.98188 1.05484 -0.47194 2.69214 -2.65763 0.50645 1.58186 -1.53724 -3.12520 -1.02284 1.04020 1.04975 -3.13108 -1.06805 -1.02791 1.07445 3.13748 0.04063 -3.10565 -2.11260 1.02430 2.19745 -0.94883 0.86086 2.98942 -1.17387 -2.28442 -0.15587 1.96403 3.06567 -1.13810 0.98237 1.06363 -3.14014 -1.01967 -1.12053 0.95889 3.07935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.004927 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.210007e-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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 12 13 14 14 14 15 15 15 16 16 16 10 14 10 12 13 7 12 21 11 8 10 11 9 17 18 13 19 20 15 22 16 23 24 25 26 27 28 29 30 1.3881 1.5069 1.2447 1.2645 1.2526 1.4807 1.3946 1.0238 1.1924 1.5595 1.5677 1.4971 1.5362 1.1005 1.103 1.5199 1.1115 1.1096 1.5261 1.1216 1.5286 1.101 1.1038 1.1026 1.1035 1.1044 1.1055 1.1025 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 12 5 5 5 8 8 10 7 7 7 9 9 17 8 8 8 13 13 19 1 1 2 3 3 5 4 4 9 1 1 1 16 16 23 12 12 12 25 25 26 14 14 14 28 28 29 1 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 12 21 21 8 10 11 10 11 11 9 17 18 17 18 18 13 19 20 19 20 20 2 7 7 5 15 15 9 22 22 16 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.8143 123.5576 115.1536 119.559 114.2236 108.5521 109.9647 109.3909 109.1179 105.2009 112.6548 108.1489 107.744 110.0911 109.908 108.1599 113.1459 111.8408 111.5207 106.6412 107.4993 105.7632 124.6139 110.8772 124.4953 122.8412 122.4797 114.6788 125.0378 120.7161 114.2456 110.2415 103.2314 107.9335 112.6269 111.9342 110.4334 108.9749 113.7553 108.8135 109.0948 107.2006 108.7989 109.2909 111.1168 111.115 108.0452 108.2235 108.9548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 6 11 7 16 -1 179.0819 -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 14 14 10 10 10 12 12 12 21 21 21 7 7 21 21 5 5 5 10 10 10 11 11 11 5 5 8 8 11 11 7 7 7 17 17 17 18 18 18 8 8 19 19 20 20 3 3 3 5 5 5 1 1 1 23 23 23 24 24 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 10 10 14 14 14 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 7 16 23 24 8 10 11 8 10 11 3 15 3 15 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 13 19 20 13 19 20 13 19 20 4 22 4 22 4 22 25 26 27 25 26 27 28 29 30 28 29 30 28 29 4.4435 -174.264 83.1568 -156.3167 -39.3773 -55.221 -177.566 67.8405 139.8757 17.5307 -97.0628 6.0997 -173.6999 170.3744 -9.4252 -54.6331 67.2736 -176.0302 67.2526 -170.8408 -54.1446 -178.1523 -56.2456 60.4506 -27.086 154.2046 -152.3217 28.969 90.5855 -88.1238 -179.0539 -58.5986 59.6077 60.1446 -179.4001 -61.1938 -58.8956 61.5597 179.766 2.3458 -177.922 -121.0251 58.7071 125.9249 -54.3428 49.4648 171.4217 -67.1189 -130.7348 -8.7779 112.6815 175.6423 -65.2143 56.2794 60.9344 -179.9222 -58.4284 -64.2067 54.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:16,15,14,9,8,13,11,12,10,7,6,5,4,3,2,1/CRV:6.3,7.2,8.3,9.3,11.1,13.1,14.1,15.1/rA:30OO1O1O1NN1CCCC3C2C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s6s7;s3s5;s4s9;s1;s12;s14;s8;s8;s9;s9;s5;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265866 0.000000 4.913912 5.083177 0.000000 6.214097 4.573111 4.577066 0.000000 2.680613 3.467639 2.304488 5.175669 0.000000 3.613002 4.336468 4.378492 5.843842 3.414687 0.000000 2.377990 2.494191 2.921865 4.301114 1.479446 2.636532 0.000000 3.729314 2.885051 2.787751 2.782750 2.551880 3.451366 1.542759 0.000000 4.291093 3.040222 3.138385 2.403732 3.104444 4.916547 2.575022 1.526653 0.000000 1.368780 1.201506 4.316464 4.871648 2.440830 3.442943 1.564323 2.547020 3.072752 0.000000 2.844335 3.398529 3.586561 5.057403 2.415344 1.152629 1.483980 2.455766 3.845592 2.451016 0.000000 4.088874 4.693305 1.212450 5.288655 1.415048 4.159793 2.565963 3.043313 3.408901 3.775132 3.310055 0.000000 5.688716 4.106948 4.063494 1.209167 4.547331 5.913675 3.905007 2.514093 1.513932 4.388110 4.962524 4.645222 0.000000 1.470258 2.746807 6.331238 7.211899 4.085721 4.799957 3.774545 4.979956 5.355136 2.438132 4.176900 5.473740 6.669636 0.000000 4.787572 5.785321 2.403856 6.693672 2.436912 5.216902 3.853200 4.516930 4.712292 4.819673 4.491113 1.502040 5.952184 6.030764 0.000000 2.435152 3.179787 7.214752 7.559061 5.070733 4.778837 4.401941 5.486638 6.073768 3.094602 4.421876 6.483651 7.232307 1.511255 7.199537 0.000000 4.550799 3.986749 2.217232 2.879120 2.842657 3.494985 2.183623 1.118757 2.166986 3.516981 2.694778 2.852744 2.803933 5.900277 4.343649 6.403243 0.000000 4.052892 2.836569 3.818393 2.537706 3.489358 3.457602 2.182628 1.114759 2.167700 2.791281 2.660549 4.109811 2.676670 5.146953 5.585431 5.357677 1.777926 0.000000 3.867338 2.322375 3.981445 3.054875 3.347818 5.251558 2.781688 2.185854 1.113896 2.665520 4.144284 3.966853 2.143373 4.693129 5.135084 5.445682 3.101707 2.596848 0.000000 4.553028 3.738790 2.546506 3.174018 2.850387 5.310547 2.883822 2.174895 1.110895 3.549738 4.220550 2.796068 2.157813 5.677770 3.926353 6.603943 2.479941 3.090150 1.780175 0.000000 2.237556 3.649693 3.201739 6.099761 1.027275 3.665902 2.116390 3.443492 3.945436 2.546317 2.799294 2.115077 5.435954 3.528601 2.562157 4.638153 3.830801 4.273627 3.968798 3.691478 0.000000 6.390880 4.777994 4.634290 2.020239 5.214884 6.941914 4.773983 3.499382 2.213483 5.141453 5.946916 5.199719 1.102340 7.283693 6.352938 7.952688 3.766550 3.752145 2.593114 2.489556 6.058559 0.000000 1.993141 3.750801 6.637441 8.087391 4.334366 5.203654 4.350440 5.701241 6.089276 3.244980 4.666580 5.642829 7.485706 1.105628 5.935973 2.199608 6.526975 5.997903 5.487529 6.251660 3.557051 8.069552 0.000000 2.097883 2.549372 6.533389 7.036529 4.388860 5.576164 4.099475 5.085708 5.148193 2.629233 4.805332 5.721530 6.391720 1.104139 6.284086 2.193069 6.093148 5.266723 4.312474 5.466076 3.930911 6.870685 1.823164 0.000000 5.850256 6.674847 2.559641 6.962862 3.372707 5.997005 4.692252 5.096306 5.177306 5.769535 5.314709 2.143487 6.234100 7.107776 1.104330 8.272738 4.738885 6.182897 5.730993 4.276425 3.640397 6.535456 7.031283 7.314496 0.000000 4.680697 5.700414 3.165412 7.030839 2.714038 5.841713 4.172428 4.905208 4.850617 4.821352 5.017419 2.181849 6.150022 5.748629 1.097962 7.059977 4.943358 5.977526 5.065226 4.012138 2.596150 6.427899 5.578725 5.869347 1.769459 0.000000 4.861951 6.211107 3.098203 7.454037 2.812067 5.026682 4.183189 5.076423 5.516079 5.129737 4.498720 2.170684 6.803550 6.075610 1.099395 7.170552 4.881765 6.069152 5.909793 4.850270 2.671955 7.299708 5.840242 6.495569 1.766323 1.776998 0.000000 3.395809 4.080619 8.258294 8.523996 6.071390 5.808225 5.477371 6.547605 7.047303 4.120534 5.506158 7.481986 8.178735 2.168964 8.104922 1.097391 7.486192 6.398131 6.336716 7.566575 5.560140 8.844703 2.556205 2.615797 9.191087 7.882021 8.046145 0.000000 2.793613 2.689044 7.191506 6.884185 5.221425 4.768797 4.290921 5.108477 5.661960 2.944079 4.366387 6.616273 6.656985 2.173033 7.518415 1.100796 6.078125 4.793421 5.009815 6.346507 4.994770 7.392507 3.115867 2.506345 8.546877 7.432870 7.605406 1.769849 0.000000 2.633161 3.732939 7.160295 7.800619 5.068980 4.159623 4.388976 5.568138 6.398762 3.381293 4.049153 6.441316 7.574281 2.173168 7.152210 1.099283 6.354973 5.419699 5.936902 6.917056 4.626645 8.391402 2.579725 3.105876 8.223494 7.148763 6.984192 1.771298 1.768235 0.000000 0.5823845 0.3907819 0.2994553 -14.02221 -10.06377 -10.02420 -10.01972 -9.98644 -9.98255 -9.95240 -9.91451 -9.91390 -9.90799 -9.90795 -1.06733 -0.99741 -0.98623 -0.98557 -0.88460 -0.85828 -0.76292 -0.73157 -0.70320 -0.67878 -0.63187 -0.59539 -0.55802 -0.53767 -0.51821 -0.51103 -0.49983 -0.45549 -0.45158 -0.44419 -0.43360 -0.43095 -0.42391 -0.41128 -0.39133 -0.38161 -0.37567 -0.37447 -0.37006 -0.36381 -0.35339 -0.34772 -0.33951 -0.33022 -0.32755 -0.31863 -0.31559 -0.30928 -0.30687 -0.29122 -0.26968 -0.24466 -0.22313 -0.20662 -0.08198 -0.06454 -0.04410 -0.01079 -0.00388 0.02568 0.05672 0.06570 0.07708 0.08918 0.09275 0.10330 0.11096 0.11918 0.12411 0.13261 0.13882 0.14243 0.14861 0.15549 0.16637 0.16794 0.17653 0.17758 0.18119 0.18238 0.19671 0.21050 0.22262 0.22770 0.22989 0.24041 0.24298 0.24846 0.25576 0.26217 0.26768 0.28155 0.28627 0.29001 0.29625 0.30658 0.32279 0.34592 0.35160 0.35993 0.36822 0.37622 0.38911 0.40151 0.40867 0.41914 0.42901 0.44433 0.45272 0.48089 0.49181 0.51120 0.52042 0.54493 0.54595 0.55788 0.56221 0.57736 0.59874 0.60585 0.62562 0.64394 0.66029 0.68775 0.71345 0.73232 0.74374 0.75585 0.76529 0.80456 0.81319 0.82284 0.83185 0.84025 0.85572 0.86136 0.88905 0.90007 0.91390 0.92583 0.96313 0.98207 1.00114 1.01444 1.04846 1.05221 1.05704 1.06178 1.08649 1.09712 1.10817 1.11952 1.14220 1.16373 1.22604 1.23399 1.24747 1.27823 1.30497 1.36666 1.42834 1.50754 1.63295 1.65797 1.70002 1.76195 22.36868 22.40325 22.44478 22.46764 22.54784 22.60214 22.60739 22.60846 22.64337 22.67642 31.48982 31.50062 41.48526 41.50066 41.53664 41.55167 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 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4.881712 5.354549 0.000000 6.312708 4.911423 4.858232 0.000000 2.613319 3.625445 2.335916 5.156752 0.000000 4.007244 4.051647 3.885300 6.059757 3.485793 0.000000 2.436347 2.493444 2.906423 4.418046 1.480655 2.689451 0.000000 3.725973 2.891764 3.015848 2.869468 2.553286 3.529029 1.559515 0.000000 4.109836 3.328826 3.647483 2.462686 3.037713 4.990668 2.576347 1.536202 0.000000 1.388139 1.244687 4.418110 5.085080 2.475323 3.442046 1.567732 2.552125 3.116652 0.000000 3.136032 3.185260 3.211265 5.219928 2.438749 1.192407 1.497129 2.490549 3.872628 2.435162 0.000000 3.979052 4.910511 1.264512 5.355719 1.394572 3.952566 2.533772 3.138138 3.580800 3.817760 3.119239 0.000000 5.573496 4.422802 4.537442 1.252554 4.470993 6.048076 3.939912 2.550578 1.519872 4.483625 5.041030 4.772418 0.000000 1.506880 2.794857 6.387770 7.357111 4.104809 5.124085 3.843613 4.986187 5.227980 2.466740 4.411390 5.461876 6.597074 0.000000 4.672689 6.064001 2.449565 6.648099 2.459849 5.162662 3.869152 4.587921 4.766328 4.894513 4.434281 1.526058 5.939543 6.026921 0.000000 2.490217 3.347655 7.097891 8.174290 4.972264 4.961009 4.496947 5.707852 6.261098 3.202220 4.579930 6.281447 7.589493 1.528604 6.922530 0.000000 4.561290 3.931362 2.382615 2.846352 2.850428 3.524504 2.170781 1.100476 2.175412 3.493394 2.678685 2.937144 2.809197 5.916768 4.425860 6.568517 0.000000 4.054374 2.591226 3.975672 2.801006 3.467465 3.559284 2.167332 1.103050 2.175001 2.703429 2.707754 4.164217 2.797750 5.113842 5.634388 5.645401 1.784496 0.000000 3.695791 2.778887 4.519718 3.138671 3.360488 5.372718 2.844794 2.205825 1.111454 2.782664 4.226942 4.207934 2.124354 4.568178 5.270662 5.693848 3.111779 2.554966 0.000000 4.245451 4.049734 3.219308 3.172356 2.727240 5.347468 2.846983 2.200424 1.109641 3.551312 4.206650 3.011116 2.134377 5.449936 3.967488 6.606484 2.548329 3.107985 1.771079 0.000000 2.085659 3.719241 3.235975 5.973931 1.023775 3.978613 2.128162 3.380593 3.682109 2.504273 3.008286 2.097998 5.176901 3.473472 2.591299 4.434073 3.829598 4.197914 3.737051 3.325741 0.000000 6.155032 5.115950 5.278908 2.064460 5.134948 7.077899 4.799507 3.550616 2.228903 5.197437 6.022027 5.406776 1.121586 7.076582 6.384434 8.200372 3.840765 3.848799 2.516498 2.501827 5.728739 0.000000 2.059726 3.782431 6.721898 8.058265 4.393583 5.849311 4.482144 5.686022 5.781145 3.286977 5.124044 5.658653 7.190652 1.101038 5.946407 2.200898 6.568901 5.966077 5.121710 5.813082 3.566903 7.567753 0.000000 2.124434 2.487415 6.785404 7.005915 4.548925 5.670156 4.115661 4.963907 4.993518 2.596478 4.868459 5.932761 6.225495 1.103755 6.598234 2.194399 5.993651 4.972530 4.159611 5.334541 4.042141 6.614459 1.810831 0.000000 5.552528 6.765409 2.711365 6.641292 3.240803 6.021370 4.582093 5.000671 4.949416 5.665970 5.259473 2.153796 5.921416 6.898948 1.102608 7.892461 4.726214 6.091620 5.542002 4.010188 3.478463 6.235686 6.800356 7.369855 0.000000 4.253713 5.931223 3.362887 7.101179 2.571607 5.560111 4.050493 4.943421 4.967811 4.746221 4.763607 2.214316 6.252923 5.455633 1.103467 6.446694 5.012289 5.959149 5.249220 4.157876 2.269691 6.604229 5.207171 6.050163 1.797060 0.000000 5.213758 6.709902 2.814889 7.438072 3.129534 5.159778 4.435792 5.272368 5.673742 5.504959 4.661630 2.153038 6.840056 6.545433 1.104396 7.256466 5.002497 6.260524 6.214067 4.957573 3.228612 7.364157 6.451597 7.239826 1.776411 1.795203 0.000000 3.444244 4.161485 8.173396 9.052355 6.000861 6.025137 5.555698 6.706344 7.154127 4.182921 5.676697 7.319993 8.440246 2.162274 7.884497 1.105538 7.608973 6.595125 6.483545 7.508331 5.399182 8.981889 2.542008 2.554527 8.841993 7.325342 8.226310 0.000000 2.797502 2.875259 7.031348 7.701824 5.076707 4.503911 4.292708 5.344122 6.040971 3.015525 4.214567 6.382443 7.261398 2.183225 7.235220 1.102506 6.199385 5.088783 5.518714 6.551116 4.747141 7.957037 3.114603 2.522478 8.188062 6.905819 7.574711 1.786857 0.000000 2.726126 4.020038 6.931150 8.637954 4.905898 4.669183 4.605387 5.983366 6.680121 3.594835 4.455025 6.095142 8.077396 2.183603 6.621010 1.103035 6.716043 6.023903 6.255947 6.922802 4.324948 8.744537 2.552854 3.110868 7.656250 6.163386 6.797056 1.789301 1.795059 0.000000 0.5640659 0.3764619 0.2933626 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7064 LenP2D= 23282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.412951790615 -798.155772464803 0.257179325812 -798.691803351409 -0.536030886607 -798.733740230672 -0.041936879263 -798.812735502148 -0.078995271476 -798.822331205681 -0.009595703533 -798.823639413675 -0.001308207994 -798.823722133202 -0.000082719527 -798.823748445283 -0.000026312081 -798.823751710337 -0.000003265054 -798.823872681565 -0.000120971228 -798.823872654343 0.000000027221 -798.823872958928 -0.000000304585 -798.823873057320 -0.000000098392 -798.823873067002 -0.000000009682 -798.823873067731 -0.000000000729 -798.823873067834 -0.000000000103 -798.823873067837 -0.000000000003 -798.823873068 18 7.960035691046e+02 -4.130956107694e+03 1.404482725487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79645823e+00 -1.82604442e-02 2.71088786e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004745304 -0.019490897 0.003184920 0.001041277 0.067988587 -0.012442642 0.064225175 0.006691075 -0.033048958 0.016033191 0.005024723 -0.067454455 0.002006459 -0.004013962 0.005603692 -0.026362965 -0.056902238 -0.066128048 0.001762104 0.002758295 -0.002153934 0.010441523 -0.001320371 -0.016125296 -0.003560748 -0.003634348 0.010502676 0.006537001 -0.055822992 0.006325170 0.023429063 0.052843269 0.061030165 -0.062719328 0.000397897 0.024038660 -0.018052792 -0.008302545 0.056304152 -0.004743026 -0.004621761 0.010219395 0.006947914 -0.012598851 0.013841577 -0.005075286 0.004428582 -0.010768970 -0.009685373 0.006791201 0.003417283 -0.002713495 -0.002473307 0.006302403 0.004672573 0.000897883 -0.001155999 0.001492273 0.003435422 -0.001437110 0.002759876 0.000853996 -0.000221665 0.005846555 0.007524760 0.008473014 -0.004739487 0.006295834 -0.000284835 -0.002628300 0.000657711 0.000466538 -0.000695310 0.002007361 -0.002805137 -0.003962443 0.003591527 0.001753533 -0.003981460 -0.002052208 -0.002083779 -0.004211582 0.001375910 0.003043659 0.001400623 0.002050232 0.000711338 -0.000209317 -0.004380785 0.000892654 0.067988587 0.022066678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.843573259370 -798.843589303286 -0.000016043917 -798.843589226980 0.000000076307 -798.843589385655 -0.000000158675 -798.843589420450 -0.000000034795 -798.843589423826 -0.000000003376 -798.843589424430 -0.000000000603 -798.843589424475 -0.000000000045 -798.843589424482 -0.000000000007 -798.843589424 9 7.951039906921e+02 -4.097623258514e+03 1.388307192858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.847968 -18.801958 -18.774087 -18.749437 -14.052661 -14.029970 -10.071866 -10.027193 -10.022235 -9.997542 -9.989290 -9.961268 -9.924645 -9.919581 -9.917313 -9.916381 -1.050300 -0.973951 -0.966236 -0.965689 -0.881718 -0.845893 -0.763776 -0.732823 -0.708633 -0.677127 -0.633538 -0.600485 -0.567834 -0.540749 -0.522841 -0.508895 -0.501880 -0.455181 -0.450721 -0.440918 -0.435595 -0.428527 -0.420315 -0.410213 -0.390391 -0.380435 -0.379598 -0.374423 -0.371650 -0.358753 -0.358388 -0.343867 -0.336739 -0.334969 -0.327888 -0.317050 -0.314210 -0.310493 -0.304819 -0.296099 -0.267959 -0.246175 -0.217413 -0.212787 -0.094566 -0.079901 -0.049071 -0.025802 -0.016526 0.010162 0.050317 0.056789 0.073565 0.081712 0.094579 0.095468 0.104550 0.105478 0.119972 0.121988 0.133259 0.136240 0.142169 0.145945 0.152265 0.157818 0.164067 0.167862 0.174025 0.181871 0.186293 0.197332 0.211565 0.219454 0.228767 0.238632 0.242834 0.245302 0.248411 0.258499 0.260346 0.265338 0.275434 0.279533 0.290113 0.314367 0.321584 0.332468 0.339566 0.353446 0.360038 0.370418 0.379984 0.393247 0.394199 0.414118 0.420180 0.435654 0.441809 0.471099 0.480030 0.486450 0.496945 0.508082 0.514987 0.534039 0.545035 0.565647 0.582072 0.601535 0.614533 0.646197 0.649975 0.678254 0.708739 0.723626 0.736696 0.747036 0.772467 0.781200 0.797156 0.808888 0.820068 0.828440 0.845776 0.859674 0.872813 0.879295 0.904381 0.917094 0.942483 0.975974 0.989835 1.012056 1.017894 1.032365 1.053465 1.054878 1.072414 1.086178 1.100033 1.112464 1.123239 1.130592 1.200877 1.209456 1.232727 1.236366 1.307053 1.364394 1.426402 1.485820 1.614189 1.673318 1.698090 1.716506 22.354480 22.393659 22.430027 22.459051 22.547323 22.586338 22.591965 22.596870 22.623208 22.656154 31.474041 31.506269 41.474543 41.487405 41.519103 41.549297 29.115731 29.116439 29.117497 29.117197 22.044628 22.047723 15.955967 15.958946 15.958770 15.956828 15.959664 15.947395 15.955381 15.956424 15.955096 15.956662 2.483816 2.807453 2.547252 2.579826 2.058134 2.253580 1.657549 1.525492 1.550654 1.520089 1.566829 1.559693 1.557942 1.761796 1.421374 1.548487 1.530846 1.508075 1.530505 1.440459 1.280088 1.823377 1.375804 1.149638 1.531097 1.805696 1.377722 1.513718 1.539453 1.858460 1.566005 1.560446 1.506089 1.432734 1.717025 1.577095 1.833485 1.604425 1.628626 2.292048 2.391305 2.049807 2.367060 2.240590 2.290842 2.027912 2.039150 1.996547 2.058271 2.091298 1.620844 1.395662 1.231438 1.219447 1.369253 1.287637 1.696639 1.443478 1.266023 1.800325 1.209004 1.159216 1.374060 1.237354 1.423269 1.286758 1.434594 1.552311 1.310937 1.532723 1.394602 1.993413 1.562284 1.674315 1.520327 1.484426 1.358784 1.511718 1.577689 1.295124 1.909740 1.635213 1.290355 1.716513 1.418875 1.712743 1.622281 1.794410 2.213928 1.898063 1.811921 2.026239 2.415205 2.075266 1.930441 1.963472 2.155354 2.005339 1.768626 2.280522 2.156573 2.822325 2.486633 3.173534 2.283793 2.077095 2.055370 2.177704 2.221680 2.186612 2.164416 2.159919 2.311120 2.611887 2.564701 2.293206 2.422354 2.773069 3.059073 2.909423 2.864563 2.575863 2.831294 2.728062 2.946093 2.952111 2.759979 2.965687 3.149169 2.878435 2.831332 2.974986 2.799095 3.197513 2.692179 2.694828 2.547405 2.666920 2.648512 2.584646 2.899537 2.776087 2.663174 2.744763 2.696115 2.860182 3.093872 2.877473 3.454621 3.699038 3.030365 3.956883 4.959591 5.073206 5.171361 5.308079 57.406668 57.406306 57.403297 57.405168 57.408305 57.393389 57.400539 57.389854 57.393523 57.377027 80.060695 80.071966 105.847571 105.847912 105.840384 105.845203 7.951039906921D+02 PT4759.100S Sat Dec 2 16:02:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.282314 -0.165450 -0.215269 -0.160457 -0.463100 0.039838 0.265749 -0.462506 -0.476494 0.191521 -0.207852 0.242180 -0.076031 -0.259663 -0.814312 -0.679716 0.288630 0.255750 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5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 O 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85931 0.94714 0.89955 1.03345 1.21297 1.17332 0.24326 0.42233 0.37230 1.13255 0.85911 0.97918 0.85664 1.24773 1.04315 1.08232 0.40337 0.24093 0.34690 1.13252 0.85917 0.97338 0.86578 1.08443 1.15469 1.13859 0.30496 0.40592 0.32732 1.13258 0.85912 0.98288 0.86474 1.13043 1.13945 1.08403 0.36100 0.39420 0.23378 1.15919 0.83104 0.81984 0.76981 1.02825 1.08583 0.98869 0.20088 0.35070 0.23605 1.16048 0.82956 0.95779 0.76337 0.83594 0.90827 0.95104 0.21013 0.18964 0.17873 1.17439 0.81381 0.73272 0.58919 0.90491 0.85639 0.80322 0.00420 -0.04246 -0.10629 1.17425 0.81420 0.72338 0.67167 0.87610 0.89359 0.90522 0.13145 0.13321 0.11653 1.17424 0.81416 0.72787 0.63702 0.89294 0.89233 0.90558 0.11811 0.11543 0.16827 1.17462 0.81388 0.79828 0.28799 0.84121 0.83567 0.76010 0.08361 0.10425 0.13259 1.17462 0.81358 0.78243 0.32762 0.79608 0.84587 0.86872 0.22788 0.17603 0.16597 1.17459 0.81420 0.79720 0.23954 0.80785 0.78647 0.87407 0.08224 0.13046 0.04914 1.17470 0.81400 0.79883 0.47674 0.79982 0.79426 0.86117 0.12983 0.15257 0.06122 1.17447 0.81416 0.75390 0.61128 0.69923 0.91645 0.94841 0.04346 0.14789 0.14590 1.17419 0.81433 0.72635 0.71852 0.94106 0.92178 0.87699 0.23004 0.21438 0.16039 1.17421 0.81441 0.72755 0.67887 0.89257 0.93144 0.89990 0.15973 0.20737 0.16778 0.50358 0.19752 0.50657 0.23008 0.50453 0.25010 0.50392 0.24655 0.48354 0.16748 0.51102 0.31729 0.51529 0.25664 0.51015 0.24765 0.50361 0.23743 0.51030 0.27340 0.50254 0.23592 0.50562 0.26756 0.50743 0.23598 0.50751 0.25616 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.296009 -0.191867 -0.246776 -0.182219 -0.470272 0.015049 0.269907 -0.439593 -0.445958 0.167799 -0.178817 0.244245 -0.063125 -0.255138 -0.778015 -0.653832 0.298906 0.263341 0.245368 0.249528 0.348974 0.171695 0.228068 0.242194 0.258961 0.216296 0.261547 0.226820 0.256593 0.236329 0.00000 -2.12345618e+00 5.56198907e-01 3.12714159e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3973 1.4137 7.9484 9.7111 -92.5207 -101.0530 -94.1835 -2.2644 1.9553 -2.2250 3.3984 -5.1340 1.7356 -2.2644 1.9553 -2.2250 -82.8416 -4.5582 -23.9994 1.9460 6.1269 26.6416 13.1438 -4.0798 28.8030 14.0251 -2682.3454 -1566.3115 -915.0284 -129.5837 33.4541 -23.4280 135.1416 1.6343 89.1887 -814.2619 -613.6365 -424.9392 129.4926 44.4743 -54.5349 0 -798.8435894 8.079E-9 1.22E-5 2.5266143,-3.8169761,1.2903617,-1.6835129,1.4537135,-1.6541996 C01 [X(C10H14N2O4)] -2.1234562 0.5561989 3.1271416 @ -0.000015246 0.000016936 -0.000004914 0.000003761 -0.000014960 0.000005635 0.000011978 -0.000009136 -0.000000251 -0.000004134 -0.000007298 -0.000003330 0.000038425 -0.000029557 -0.000009240 0.000001772 0.000016111 0.000019873 -0.000020119 0.000045623 -0.000008344 -0.000013292 -0.000014345 0.000003052 0.000013771 0.000007247 0.000007680 0.000005391 -0.000010846 -0.000010474 -0.000012068 -0.000033001 -0.000007460 -0.000027498 0.000039540 -0.000000709 -0.000001654 -0.000000834 -0.000010542 0.000007502 0.000003591 0.000010818 -0.000009811 0.000001125 0.000021048 -0.000003736 -0.000003003 0.000002089 -0.000002592 -0.000006470 -0.000001324 0.000001977 -0.000006060 -0.000010471 0.000000075 -0.000002312 -0.000004796 -0.000003534 -0.000005602 -0.000005297 0.000000136 0.000008913 0.000002835 -0.000000064 -0.000002893 -0.000016773 0.000002339 0.000004617 0.000004529 0.000001252 0.000001181 -0.000002903 0.000002568 -0.000005163 -0.000004303 0.000010815 0.000003923 0.000001450 0.000010714 -0.000001926 0.000004666 0.000002708 0.000002315 0.000004861 -0.000000515 -0.000000105 0.000005215 -0.000000925 0.000002391 0.000007381 212.11799999999988 AuxInfo=1/0/N:16,15,14,9,8,13,11,12,10,7,6,5,4,3,2,1/CRV:6.3,7.2,8.3,9.3,11.1,13.1,14.1,15.1/rA:30OO1O1O1NN1CCCC3C2C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s6s7;s3s5;s4s9;s1;s12;s14;s8;s8;s9;s9;s5;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000224173 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:16,15,14,9,8,13,11,12,10,7,6,5,4,3,2,1/CRV:6.3,7.2,8.3,9.3,11.1,13.1,14.1,15.1/rA:30OO1O1O1NN1CCCC3C2C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s6s7;s3s5;s4s9;s1;s12;s14;s8;s8;s9;s9;s5;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8875.inp" -scrdir="/scratch/" chk=000224173-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 000224173 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000188 0.000043 0.101812 0.021319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.765773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1115.3684928939 188 440 188 60 60 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 30 30 30 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 0 212.11799999999988 AuxInfo=1/0/N:16,15,14,9,8,13,11,12,10,7,6,5,4,3,2,1/CRV:6.3,7.2,8.3,9.3,11.1,13.1,14.1,15.1/rA:30OO1O1O1NN1CCCC3C2C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s6s7;s3s5;s4s9;s1;s12;s14;s8;s8;s9;s9;s5;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332189 0.000000 4.881712 5.354548 0.000000 6.312708 4.911423 4.858232 0.000000 2.613319 3.625445 2.335916 5.156751 0.000000 4.007244 4.051646 3.885300 6.059758 3.485794 0.000000 2.436347 2.493444 2.906423 4.418045 1.480655 2.689452 0.000000 3.725974 2.891763 3.015848 2.869467 2.553287 3.529029 1.559515 0.000000 4.109836 3.328826 3.647483 2.462685 3.037713 4.990669 2.576347 1.536202 0.000000 1.388138 1.244687 4.418109 5.085080 2.475323 3.442046 1.567732 2.552125 3.116653 0.000000 3.136032 3.185260 3.211265 5.219928 2.438750 1.192407 1.497130 2.490550 3.872629 2.435163 0.000000 3.979051 4.910511 1.264512 5.355718 1.394572 3.952566 2.533772 3.138138 3.580799 3.817760 3.119239 0.000000 5.573496 4.422802 4.537442 1.252554 4.470993 6.048077 3.939911 2.550578 1.519873 4.483626 5.041031 4.772418 0.000000 1.506880 2.794857 6.387770 7.357111 4.104809 5.124085 3.843613 4.986187 5.227981 2.466740 4.411390 5.461875 6.597074 0.000000 4.672689 6.064000 2.449565 6.648099 2.459849 5.162662 3.869152 4.587922 4.766328 4.894513 4.434281 1.526058 5.939543 6.026921 0.000000 2.490217 3.347654 7.097891 8.174290 4.972264 4.961008 4.496947 5.707852 6.261098 3.202220 4.579930 6.281446 7.589494 1.528604 6.922530 0.000000 4.561289 3.931361 2.382614 2.846352 2.850428 3.524504 2.170780 1.100477 2.175413 3.493394 2.678685 2.937144 2.809198 5.916768 4.425860 6.568517 0.000000 4.054375 2.591226 3.975671 2.801006 3.467465 3.559285 2.167332 1.103049 2.175002 2.703430 2.707755 4.164217 2.797750 5.113842 5.634388 5.645401 1.784496 0.000000 3.695791 2.778888 4.519718 3.138671 3.360488 5.372719 2.844793 2.205825 1.111454 2.782664 4.226942 4.207934 2.124354 4.568178 5.270662 5.693848 3.111779 2.554967 0.000000 4.245451 4.049734 3.219308 3.172355 2.727240 5.347469 2.846983 2.200424 1.109641 3.551313 4.206651 3.011116 2.134377 5.449937 3.967488 6.606485 2.548330 3.107985 1.771079 0.000000 2.085659 3.719241 3.235975 5.973930 1.023775 3.978613 2.128162 3.380593 3.682109 2.504272 3.008287 2.097998 5.176901 3.473472 2.591299 4.434073 3.829598 4.197915 3.737051 3.325741 0.000000 6.155033 5.115950 5.278908 2.064460 5.134948 7.077900 4.799507 3.550617 2.228903 5.197439 6.022028 5.406776 1.121587 7.076583 6.384435 8.200372 3.840766 3.848800 2.516499 2.501828 5.728740 0.000000 2.059726 3.782431 6.721898 8.058264 4.393583 5.849311 4.482144 5.686022 5.781145 3.286977 5.124044 5.658652 7.190653 1.101038 5.946407 2.200899 6.568901 5.966077 5.121710 5.813083 3.566903 7.567753 0.000000 2.124434 2.487416 6.785404 7.005915 4.548925 5.670156 4.115661 4.963907 4.993518 2.596478 4.868459 5.932761 6.225495 1.103756 6.598234 2.194399 5.993651 4.972530 4.159610 5.334541 4.042141 6.614459 1.810831 0.000000 5.552529 6.765409 2.711365 6.641292 3.240803 6.021370 4.582093 5.000671 4.949416 5.665970 5.259473 2.153796 5.921416 6.898948 1.102609 7.892461 4.726214 6.091620 5.542002 4.010188 3.478463 6.235686 6.800356 7.369856 0.000000 4.253714 5.931223 3.362887 7.101178 2.571607 5.560112 4.050493 4.943421 4.967811 4.746221 4.763608 2.214316 6.252923 5.455633 1.103468 6.446694 5.012290 5.959150 5.249219 4.157876 2.269691 6.604229 5.207171 6.050163 1.797060 0.000000 5.213759 6.709902 2.814889 7.438071 3.129534 5.159778 4.435792 5.272368 5.673742 5.504958 4.661630 2.153038 6.840056 6.545433 1.104396 7.256466 5.002497 6.260524 6.214067 4.957573 3.228612 7.364158 6.451597 7.239826 1.776412 1.795203 0.000000 3.444243 4.161485 8.173395 9.052355 6.000861 6.025137 5.555698 6.706344 7.154127 4.182920 5.676696 7.319993 8.440246 2.162273 7.884497 1.105537 7.608972 6.595125 6.483545 7.508331 5.399181 8.981889 2.542007 2.554527 8.841993 7.325341 8.226309 0.000000 2.797501 2.875259 7.031348 7.701824 5.076707 4.503911 4.292708 5.344121 6.040971 3.015525 4.214567 6.382442 7.261398 2.183225 7.235219 1.102505 6.199385 5.088784 5.518714 6.551117 4.747141 7.957037 3.114603 2.522478 8.188062 6.905819 7.574711 1.786857 0.000000 2.726126 4.020038 6.931150 8.637954 4.905898 4.669183 4.605388 5.983367 6.680121 3.594834 4.455025 6.095142 8.077397 2.183602 6.621010 1.103035 6.716043 6.023903 6.255947 6.922802 4.324948 8.744538 2.552854 3.110869 7.656250 6.163386 6.797056 1.789301 1.795059 0.000000 C10H14N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:16,15,14,9,8,13,11,12,10,7,6,5,4,3,2,1/CRV:6.3,7.2,8.3,9.3,11.1,13.1,14.1,15.1/rA:30OO1O1O1NN1CCCC3C2C3C3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s6s7;s3s5;s4s9;s1;s12;s14;s8;s8;s9;s9;s5;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5640660 0.3764619 0.2933626 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= 7750 NPrTT= 39718 LenC2= 7064 LenP2D= 23282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.02D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.414377909855 -797.847588572241 0.566789337614 -798.417803516496 -0.570214944255 -798.773700194423 -0.355896677926 -798.804996631060 -0.031296436638 -798.841462915207 -0.036466284147 -798.843315020019 -0.001852104812 -798.843582010256 -0.000266990236 -798.843654900085 -0.000072889829 -798.843671410635 -0.000016510550 -798.843673277027 -0.000001866391 -798.843617553185 0.000055723842 -798.843617533697 0.000000019488 -798.843617870787 -0.000000337090 -798.843618003802 -0.000000133015 -798.843618066231 -0.000000062430 -798.843618073103 -0.000000006871 -798.843618073723 -0.000000000620 -798.843618073776 -0.000000000053 -798.843618073789 -0.000000000012 -798.843618073772 0.000000000017 -798.843618074 21 7.951038142345e+02 -4.097622952961e+03 1.388307027759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 1.60D+02 5.15D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 1.51D+02 3.93D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 5.21D-01 7.57D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 3.11D-04 2.07D-03. 62 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 3.46D-08 4.26D-05. 7 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 2.97D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 6.84D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.064 -1.026 124.644 3.867 -2.573 122.386 215.234 -5.263 211.138 25.594 -8.181 235.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1723.100S Sat Dec 2 16:09:48 2017 -18.84797 -18.80196 -18.77409 -18.74944 -14.05267 -14.02998 -10.07187 -10.02720 -10.02224 -9.99754 -9.98929 -9.96128 -9.92465 -9.91958 -9.91732 -9.91638 -1.05030 -0.97395 -0.96624 -0.96569 -0.88172 -0.84590 -0.76378 -0.73282 -0.70863 -0.67713 -0.63354 -0.60048 -0.56784 -0.54075 -0.52284 -0.50889 -0.50188 -0.45518 -0.45072 -0.44092 -0.43560 -0.42853 -0.42032 -0.41022 -0.39039 -0.38043 -0.37960 -0.37443 -0.37165 -0.35875 -0.35839 -0.34387 -0.33674 -0.33497 -0.32789 -0.31705 -0.31421 -0.31050 -0.30482 -0.29610 -0.26796 -0.24618 -0.21742 -0.21279 -0.09457 -0.07990 -0.04907 -0.02581 -0.01652 0.01016 0.05031 0.05678 0.07358 0.08171 0.09457 0.09546 0.10455 0.10547 0.11996 0.12199 0.13326 0.13624 0.14216 0.14595 0.15226 0.15781 0.16407 0.16786 0.17402 0.18186 0.18628 0.19733 0.21155 0.21944 0.22877 0.23863 0.24281 0.24529 0.24842 0.25850 0.26034 0.26534 0.27542 0.27954 0.29009 0.31436 0.32159 0.33247 0.33955 0.35342 0.36004 0.37039 0.38001 0.39325 0.39418 0.41410 0.42016 0.43567 0.44180 0.47110 0.48004 0.48643 0.49694 0.50808 0.51496 0.53401 0.54504 0.56565 0.58206 0.60152 0.61453 0.64619 0.64996 0.67825 0.70871 0.72360 0.73669 0.74703 0.77246 0.78120 0.79717 0.80888 0.82006 0.82843 0.84576 0.85968 0.87282 0.87929 0.90438 0.91709 0.94250 0.97597 0.98983 1.01205 1.01791 1.03234 1.05346 1.05489 1.07242 1.08618 1.10005 1.11247 1.12324 1.13060 1.20088 1.20945 1.23274 1.23636 1.30705 1.36438 1.42640 1.48580 1.61418 1.67331 1.69809 1.71650 22.35447 22.39365 22.43002 22.45905 22.54732 22.58634 22.59196 22.59686 22.62320 22.65615 31.47404 31.50626 41.47454 41.48741 41.51910 41.54929 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.296039 -0.191846 -0.246764 -0.182217 -0.470250 0.015142 0.269982 -0.439746 -0.445994 0.167763 -0.178962 0.244232 -0.063115 -0.255078 -0.778037 -0.653819 0.298953 0.263387 0.245389 0.249571 0.348968 0.171701 0.228052 0.242173 0.258970 0.216304 0.261553 0.226809 0.256596 0.236323 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 O O O O N N C C C C C C C C C C -0.296039 -0.191846 -0.246764 -0.182217 -0.121281 0.015142 0.269982 0.122593 0.048967 0.167763 -0.178962 0.244232 0.108586 0.215146 -0.041210 0.065908 0.00000 -2.16313228e+00 5.49263593e-01 -3.10101969e+00 1.39063841e+02 -1.02577106e+00 1.24644444e+02 3.86701343e+00 -2.57280272e+00 1.22385591e+02 -10.0927 -2.3826 -0.0005 0.0002 0.0008 5.8900 18.4441 30.2809 40.5598 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4942 30.2392 40.5169 46.7571 52.7062 76.4561 86.1992 94.5671 96.4107 119.1092 150.5670 166.7519 182.2998 206.4592 233.4239 236.7628 281.0849 319.4301 345.7512 387.9310 406.6961 452.1332 462.5653 534.2089 544.6139 595.5279 624.0279 663.9760 680.6944 689.7438 717.4193 771.2367 817.3297 828.7577 849.0837 894.4095 900.4892 971.6443 988.0774 1005.1583 1020.5282 1040.6126 1075.2204 1095.3950 1100.5321 1131.6807 1152.6875 1156.5840 1205.2689 1260.2113 1274.4089 1280.1504 1304.2240 1351.2172 1359.6230 1379.7739 1387.2154 1397.0946 1427.5498 1446.6273 1451.8450 1458.7149 1459.7470 1464.0866 1468.8437 1483.2195 1626.4986 1648.2664 1654.6211 2184.5613 2861.9522 2963.6007 2998.2007 2998.8540 3011.6640 3037.0508 3049.0751 3094.5021 3095.4959 3101.3949 3108.8743 3121.6779 3127.4081 3521.8498 4.0772 7.0915 1.4171 3.1664 3.4539 3.1363 4.2644 6.1266 4.7562 3.4858 6.1954 1.8075 3.8484 1.5650 5.5575 3.8656 2.5276 2.7796 5.0205 6.2159 4.2514 5.8994 5.3574 5.1192 5.0897 2.8206 1.3786 1.3566 4.2244 3.6864 3.9615 2.3897 1.5107 3.8321 1.8472 3.2268 3.3917 2.9075 1.7340 2.6024 3.5759 1.6640 2.9535 2.4835 2.6627 3.1682 5.8814 1.6389 1.4754 2.3258 1.1375 1.5578 1.1807 1.2707 1.4439 1.2253 1.2231 1.2228 1.1183 1.1428 1.0908 1.1035 1.3473 1.0559 1.1695 1.0524 6.7777 7.6655 10.1658 12.6848 1.0845 1.0619 1.0362 1.0364 1.0958 1.0598 1.0617 1.0975 1.0991 1.1033 1.0997 1.1020 1.1068 1.0776 0.0007 0.0038 0.0014 0.0041 0.0057 0.0108 0.0187 0.0323 0.0260 0.0291 0.0828 0.0296 0.0754 0.0393 0.1784 0.1277 0.1177 0.1671 0.3536 0.5511 0.4143 0.7105 0.6754 0.8607 0.8894 0.5894 0.3163 0.3524 1.1532 1.0333 1.2013 0.8375 0.5946 1.5508 0.7846 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