Gaussian 09 GINC-KIMIK2097 CBGUSER 000148346 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.077 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s2;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10432.inp" -scrdir="/scratch/" chk=000148346.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (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 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 3 4 9 5 6 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.2368 1.3184 1.4641 1.4678 1.5398 1.5404 1.0988 1.524 1.0963 1.0971 1.5234 1.0971 1.0955 1.0936 1.0949 1.0951 1.0937 1.0944 1.0953 1.0966 1.0968 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 2 2 2 5 5 6 4 4 4 7 7 11 4 4 4 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 2 2 2 21 21 22 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 9 9 2 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 114.275 111.7405 109.6433 111.1405 109.9106 111.438 109.0131 110.0146 107.5333 108.8362 113.3449 109.2838 112.123 106.1238 109.6027 105.922 113.7202 111.4726 110.5859 108.0908 105.7337 106.8534 112.2591 110.9587 109.8794 108.4065 107.3686 107.8014 111.8054 111.2194 109.8868 108.8224 107.0422 107.8999 111.4346 113.9793 109.7671 108.8299 105.6661 106.7323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 1 1 5 6 10 5 6 10 21 22 23 21 22 23 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -144.7672 90.0036 55.435 -66.7937 173.0618 -178.2366 59.5347 -60.6097 175.6109 51.9608 -67.6873 47.8562 -75.7938 164.558 58.0356 176.1648 -66.708 -178.8951 -60.7659 56.3613 -60.5069 57.6222 174.7494 -179.1416 58.3576 -60.3631 58.6897 -63.8111 177.4682 -58.8929 178.6063 59.8855 -67.1391 54.3361 173.4551 172.9145 -65.6103 53.5087 58.9553 -179.5694 -60.4505 -71.0978 50.78 170.1906 53.2464 175.1242 -65.4652 167.3824 -70.7398 48.6708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3327 LenP2D= 11928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.12D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00130 0.00305 0.00409 0.00445 0.00518 0.00733 0.03572 0.03689 0.03897 0.04689 0.04776 0.04848 0.05125 0.05478 0.05553 0.05619 0.05630 0.06298 0.07271 0.07524 0.08511 0.08622 0.12330 0.12506 0.15139 0.15628 0.15970 0.15981 0.15999 0.16002 0.16031 0.16069 0.16226 0.18877 0.19290 0.21275 0.23036 0.24213 0.26851 0.27815 0.29933 0.30114 0.30560 0.31043 0.33057 0.33917 0.34007 0.34041 0.34091 0.34142 0.34204 0.34217 0.34244 0.34277 0.34313 0.34493 0.34573 0.34646 0.35337 0.37112 0.48052 0.79206 RFO step: Lambda=-5.99772825D-09. 1 2 0.00053566 0.00000032 0.00000030 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.44681 2.59698 2.82357 2.79067 2.92535 2.94243 2.09880 2.91544 2.09050 2.08708 2.91777 2.09260 2.09407 2.08502 2.09177 2.08805 2.08664 2.09174 2.08777 2.07961 2.08875 2.08752 2.05169 2.10051 2.12508 1.98403 1.95352 1.91039 1.84382 1.97457 1.88479 1.89090 1.98993 1.86760 1.90512 1.90696 1.91700 1.87321 1.98516 1.89057 1.89460 1.92756 1.90112 1.86050 1.93980 1.94418 1.92919 1.88960 1.87916 1.87947 1.95575 1.94009 1.92949 1.88235 1.87477 1.87823 1.89974 1.93183 1.91978 1.92276 1.92160 1.86817 3.05405 0.02695 0.56571 -1.63788 2.61280 -2.69209 1.38751 -0.64500 3.12354 1.00793 -1.05294 0.10135 -2.01426 2.20806 1.06745 -3.10522 -1.08334 -3.04756 -0.93704 1.08483 -0.95488 1.15564 -3.10568 -2.91602 1.21694 -0.79675 1.17564 -0.97459 -2.98828 -0.91354 -3.06378 1.20572 -1.13442 0.97438 3.06320 3.06031 -1.11407 0.97475 1.00990 3.11870 -1.07567 -1.14516 0.96254 3.04732 0.98473 3.09244 -1.10597 3.02239 -1.15309 0.93169 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 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 0.00002 -0.00001 -0.00003 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00006 0.00002 0.00001 -0.00004 -0.00036 0.00005 0.00013 0.00015 0.00012 -0.00028 -0.00026 -0.00029 0.00112 0.00104 0.00110 0.00155 0.00147 0.00153 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00020 -0.00017 -0.00020 -0.00017 -0.00014 -0.00016 -0.00019 -0.00015 -0.00018 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00007 0.00010 -0.00005 0.00003 -0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00004 0.00007 -0.00001 -0.00003 -0.00002 -0.00014 -0.00015 -0.00014 -0.00001 0.00003 -0.00002 0.00012 0.00015 0.00010 -0.00011 -0.00014 -0.00011 -0.00011 -0.00013 -0.00011 -0.00015 -0.00018 -0.00015 -0.00016 -0.00018 -0.00016 -0.00019 -0.00022 -0.00019 -0.00015 -0.00017 -0.00014 -0.00015 -0.00016 -0.00016 -0.00011 -0.00012 -0.00012 -0.00015 -0.00016 -0.00016 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 0.00001 -0.00008 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00007 -0.00004 0.00006 -0.00005 0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00011 -0.00006 -0.00003 -0.00001 -0.00003 -0.00040 0.00012 0.00012 0.00012 0.00011 -0.00042 -0.00042 -0.00043 0.00111 0.00107 0.00108 0.00167 0.00162 0.00163 -0.00012 -0.00013 -0.00011 -0.00014 -0.00016 -0.00014 -0.00015 -0.00016 -0.00014 -0.00037 -0.00035 -0.00036 -0.00036 -0.00035 -0.00035 -0.00034 -0.00032 -0.00033 -0.00019 -0.00020 -0.00020 -0.00016 -0.00018 -0.00018 -0.00019 -0.00020 -0.00021 -0.00010 -0.00010 -0.00010 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00011 2.44682 2.59689 2.82360 2.79066 2.92535 2.94242 2.09880 2.91544 2.09051 2.08708 2.91778 2.09260 2.09407 2.08502 2.09177 2.08805 2.08664 2.09174 2.08777 2.07961 2.08878 2.08750 2.05162 2.10047 2.12514 1.98397 1.95353 1.91036 1.84386 1.97458 1.88476 1.89090 1.98992 1.86759 1.90512 1.90696 1.91700 1.87324 1.98518 1.89055 1.89460 1.92755 1.90112 1.86051 1.93979 1.94417 1.92919 1.88960 1.87918 1.87947 1.95574 1.94009 1.92947 1.88237 1.87478 1.87824 1.89975 1.93194 1.91972 1.92274 1.92160 1.86814 3.05365 0.02707 0.56583 -1.63776 2.61291 -2.69250 1.38709 -0.64543 3.12466 1.00900 -1.05186 0.10302 -2.01264 2.20969 1.06733 -3.10535 -1.08345 -3.04770 -0.93720 1.08470 -0.95503 1.15547 -3.10582 -2.91638 1.21659 -0.79711 1.17527 -0.97494 -2.98864 -0.91388 -3.06410 1.20539 -1.13461 0.97418 3.06299 3.06015 -1.11424 0.97457 1.00971 3.11850 -1.07587 -1.14527 0.96244 3.04722 0.98461 3.09232 -1.10609 3.02228 -1.15320 0.93158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002481 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.208949e-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 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 3 4 9 5 6 10 7 11 12 8 13 14 15 16 17 18 19 20 21 22 23 1.2948 1.3743 1.4942 1.4768 1.548 1.5571 1.1106 1.5428 1.1062 1.1044 1.544 1.1074 1.1081 1.1033 1.1069 1.1049 1.1042 1.1069 1.1048 1.1005 1.1053 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 2 2 2 5 5 6 4 4 4 7 7 11 4 4 4 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 2 2 2 21 21 22 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 9 9 2 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.5533 120.3503 121.7583 113.6763 111.9283 109.4572 105.6431 113.1343 107.9908 108.3403 114.0144 107.0056 109.1551 109.2609 109.8363 107.3273 113.7415 108.3219 108.5528 110.4409 108.9263 106.5987 111.1426 111.3932 110.5344 108.2663 107.6679 107.6859 112.0563 111.159 110.5514 107.851 107.4162 107.6146 108.8468 110.6858 109.9951 110.1663 110.0998 107.0382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 3 3 3 9 9 9 3 3 3 4 4 4 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 1 1 5 6 10 5 6 10 21 22 23 21 22 23 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 174.9843 1.5442 32.413 -93.8436 149.7024 -154.2451 79.4983 -36.9557 178.9659 57.75 -60.3288 5.8072 -115.4087 126.5125 61.1603 -177.9158 -62.071 -174.6124 -53.6885 62.1564 -54.7108 66.2131 -177.9421 -167.0754 69.7255 -45.6505 67.359 -55.8401 -171.2161 -52.3423 -175.5414 69.0826 -64.9975 55.828 175.5082 175.3431 -63.8314 55.8488 57.863 178.6885 -61.6312 -65.613 55.1494 174.5987 56.4211 177.1835 -63.3672 173.1703 -66.0673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.077 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s2;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.108100 0.000000 1.236781 1.318436 0.000000 3.350700 1.464144 2.338636 0.000000 3.633546 2.459753 2.823111 1.539833 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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5.290120 3.192049 2.229415 3.296482 2.539733 3.106427 5.125151 4.515393 4.720988 0.000000 6.275723 4.129272 5.197592 2.832448 3.553029 2.200686 4.679859 1.106902 4.629379 2.549989 3.083921 4.231645 3.116437 2.567138 5.402835 4.526258 5.359367 1.787129 0.000000 6.491823 4.662196 5.465264 3.547478 4.211894 2.191398 5.636979 1.104800 5.257395 3.768642 3.789412 4.472087 2.561312 2.474931 6.270227 5.784380 6.237104 1.780482 1.784923 0.000000 3.721258 2.107573 3.368220 2.631271 4.056245 3.187959 4.486485 4.224152 1.100485 2.317624 4.677779 4.644251 3.952272 2.686265 4.364271 4.312519 5.587124 5.017503 4.021583 4.864756 0.000000 2.625858 2.134419 2.780059 3.294320 4.606234 3.580000 5.159775 4.970112 1.105319 3.561205 5.422505 4.792082 3.882057 2.961535 4.768859 5.331449 6.206279 5.743681 5.129890 5.434678 1.808725 0.000000 2.629382 2.125265 2.786038 3.351954 4.392269 4.301883 4.395926 5.578924 1.104670 3.324269 5.298244 4.786477 4.765832 3.999169 3.840001 4.378102 5.452409 6.191771 5.537137 6.303919 1.807459 1.776953 0.000000 1.9199742 1.1182365 0.8526620 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3310 LenP2D= 11773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.813807885214 -420.904441566449 -0.090633681235 -420.916499584534 -0.012058018085 -420.616603258900 0.299896325634 -421.044062660745 -0.427459401845 -421.071941176509 -0.027878515764 -421.075069897906 -0.003128721397 -421.075240567271 -0.000170669365 -421.075276656026 -0.000036088755 -421.075277354966 -0.000000698940 -421.075385530002 -0.000108175036 -421.075385657141 -0.000000127139 -421.075385578474 0.000000078667 -421.075385668363 -0.000000089888 -421.075385678101 -0.000000009739 -421.075385678420 -0.000000000319 -421.075385678482 -0.000000000062 -421.075385678493 -0.000000000010 -421.075385678 18 4.198896540026e+02 -1.974199477564e+03 6.369395972296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25707274. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22631925e+00 -5.52053984e-01 7.19968989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.069636393 -0.004093296 -0.009320100 0.052318999 -0.021010282 0.093772868 0.012488931 0.027086148 -0.085570271 0.022161281 0.008453204 -0.031565523 0.002804680 0.006864043 0.005241224 0.010766424 -0.005719828 0.000338894 -0.004379451 0.004441184 -0.000710214 0.004522074 0.000835030 -0.002900643 -0.030783378 -0.011849537 0.025286638 -0.003871662 -0.002047269 0.006777131 0.007290848 -0.002711502 -0.000084165 -0.002699412 -0.004978414 -0.005566470 -0.007221780 0.001348053 -0.003793985 -0.004111590 -0.006542295 0.003180155 -0.006825632 -0.001863473 0.001207605 0.000247106 0.000421584 0.007317694 0.001027071 0.007010468 -0.001627661 0.002543142 0.005865964 -0.002229454 0.004103416 0.002261833 0.006804858 0.004875722 -0.004583413 -0.001833171 0.004297181 0.003727980 0.000881666 0.004884309 -0.002344118 -0.006169106 -0.004801888 -0.000572063 0.000562030 0.093772868 0.020675165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.144162330633 -421.144177781720 -0.000015451087 -421.144175511810 0.000002269911 -421.144178100921 -0.000002589111 -421.144178159089 -0.000000058169 -421.144178171558 -0.000000012468 -421.144178172231 -0.000000000673 -421.144178172250 -0.000000000019 -421.144178172251 0.000000000000 -421.144178172 9 4.190845994909e+02 -1.945613062385e+03 6.232126804052e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25704742. IVT= 62020 IEndB= 62020 NGot= 2818572288 MDV= 2793859538 LenX= 2793859538 LenY= 2793845173 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= 7021 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 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 -18.759633 -14.094048 -14.061193 -9.954198 -9.936667 -9.908134 -9.899845 -9.896560 -9.883235 -1.024269 -0.870086 -0.736677 -0.690506 -0.677672 -0.635233 -0.560464 -0.556477 -0.493236 -0.460361 -0.435915 -0.428385 -0.409409 -0.392473 -0.385918 -0.366661 -0.355100 -0.348647 -0.340692 -0.333293 -0.316734 -0.306271 -0.299424 -0.296841 -0.288812 -0.218322 -0.171965 -0.077613 0.069150 0.072540 0.081581 0.088941 0.100851 0.114511 0.124324 0.129265 0.139375 0.141276 0.152511 0.161199 0.167390 0.171765 0.182641 0.188605 0.194812 0.201301 0.208644 0.223187 0.232871 0.242744 0.248390 0.262677 0.272458 0.281239 0.283068 0.309776 0.326307 0.328884 0.356965 0.371882 0.387170 0.400933 0.432782 0.445424 0.471274 0.475005 0.482511 0.503804 0.545194 0.560708 0.591242 0.641238 0.662357 0.706912 0.738942 0.761238 0.847457 0.867918 0.894832 0.906825 0.929646 0.973470 1.005005 1.023351 1.048247 1.049852 1.068217 1.077200 1.101254 1.107273 1.126907 1.133402 1.163024 1.189162 1.240276 1.266028 1.365494 1.407941 1.429495 1.660386 22.461702 22.533255 22.566894 22.625523 22.651033 22.666929 31.329371 31.461447 41.512401 29.117561 22.049362 22.045415 15.959687 15.957356 15.957907 15.957639 15.957690 15.957435 2.404845 2.182557 1.493908 1.491370 1.677591 1.535187 1.411455 1.472841 1.647867 1.241462 1.815675 1.196804 1.138645 1.014090 1.192870 1.222053 1.082802 1.499713 1.335665 1.231366 1.183936 1.530813 1.574779 1.155621 1.276964 2.058293 2.513075 2.483874 1.401231 1.092558 1.209108 1.616709 1.167070 1.178083 1.292389 1.174227 1.328058 1.465057 1.005000 1.169398 1.264121 1.014767 1.061124 1.667374 1.260656 1.507042 1.344390 1.876235 1.570527 1.557132 1.499499 1.461035 1.259254 1.582587 1.458558 1.360691 1.566171 1.960609 2.003718 2.008660 1.551297 2.864589 2.192979 2.560831 1.958372 2.206118 2.118867 1.967504 1.984614 1.932391 2.240400 2.359951 2.180681 2.279101 2.518758 2.494856 2.803918 2.979596 3.069137 2.721922 2.651937 3.055966 2.824452 2.723633 2.728951 2.679160 2.657360 2.599346 2.668667 2.684415 2.582370 2.632579 2.666806 3.044012 2.804263 2.859012 3.237623 3.092765 3.460555 4.967737 57.415404 57.396608 57.406218 57.399374 57.371320 57.384829 80.091802 80.057578 105.846787 4.190845994909D+02 PT1245.400S 2017-07-23T03:37:00.000+02:00 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 O N N C C C C C C H H H H H H H H H H H H H H -0.196489 -0.042997 0.029005 -0.030678 -0.448787 -0.412944 -0.693067 -0.718356 -0.691277 0.231129 0.222395 0.235359 0.245048 0.212993 0.240658 0.204113 0.213844 0.230330 0.207262 0.219300 0.245172 0.235625 0.262362 0.00000 -9.90813 -9.89985 -9.89656 -9.88324 -1.02427 -0.87009 -0.73668 -0.69051 -0.67767 -0.63523 -0.56046 -0.55648 -0.49324 -0.46036 -0.43592 -0.42838 -0.40941 -0.39247 -0.38592 -0.36666 -0.35510 -0.34865 -0.34069 -0.33329 -0.31673 -0.30627 -0.29942 -0.29684 -0.28881 -0.21832 -0.17197 -0.07761 0.06915 0.07254 0.08158 0.08894 0.10085 0.11451 0.12432 0.12926 0.13938 0.14128 0.15251 0.16120 0.16739 0.17176 0.18264 0.18861 0.19481 0.20130 0.20864 0.22319 0.23287 0.24274 0.24839 0.26268 0.27246 0.28124 0.28307 0.30978 0.32631 0.32888 0.35697 0.37188 0.38717 0.40093 0.43278 0.44542 0.47127 0.47501 0.48251 0.50380 0.54519 0.56071 0.59124 0.64124 0.66236 0.70691 0.73894 0.76124 0.84746 0.86792 0.89483 0.90683 0.92965 0.97347 1.00500 1.02335 1.04825 1.04985 1.06822 1.07720 1.10125 1.10727 1.12691 1.13340 1.16302 1.18916 1.24028 1.26603 1.36549 1.40794 1.42949 1.66039 22.46170 22.53325 22.56689 22.62552 22.65103 22.66693 31.32937 31.46145 41.51240 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 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 -18.75963 -14.09405 -14.06119 -9.95420 -9.93667 -9.90813 -9.89985 -9.89656 -9.88324 -1.02427 -0.87009 -0.73668 -0.69051 -0.67767 -0.63523 -0.56046 -0.55648 -0.49324 -0.46036 -0.43592 -0.42838 -0.40941 -0.39247 -0.38592 -0.36666 -0.35510 -0.34865 -0.34069 -0.33329 -0.31673 -0.30627 -0.29942 -0.29684 -0.28881 -0.21832 -0.17197 -0.07761 0.06915 0.07254 0.08158 0.08894 0.10085 0.11451 0.12432 0.12926 0.13938 0.14128 0.15251 0.16120 0.16739 0.17176 0.18264 0.18861 0.19481 0.20130 0.20864 0.22319 0.23287 0.24274 0.24839 0.26268 0.27246 0.28124 0.28307 0.30978 0.32631 0.32888 0.35697 0.37188 0.38717 0.40093 0.43278 0.44542 0.47127 0.47501 0.48251 0.50380 0.54519 0.56071 0.59124 0.64124 0.66236 0.70691 0.73894 0.76124 0.84746 0.86792 0.89483 0.90683 0.92965 0.97347 1.00500 1.02335 1.04825 1.04985 1.06822 1.07720 1.10125 1.10727 1.12691 1.13340 1.16302 1.18916 1.24028 1.26603 1.36549 1.40794 1.42949 1.66039 22.46170 22.53325 22.56689 22.62552 22.65103 22.66693 31.32937 31.46145 41.51240 0.58055 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.08779 0.06705 -0.02568 -0.02458 -0.03624 0.02464 -0.01704 0.02183 0.03464 -0.01731 0.04983 0.00488 0.02143 0.00413 -0.02175 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13271 0.85894 0.98520 0.93383 0.95738 1.11550 1.22738 0.25616 0.37992 0.44925 1.15943 0.83081 0.84830 0.68714 0.97173 1.03540 0.99887 0.10940 0.25644 0.17334 1.16044 0.82968 0.95281 0.86875 0.84768 0.95344 0.89968 0.03196 0.20885 0.21365 1.17443 0.81408 0.73827 0.55430 0.75404 0.88424 0.92953 -0.03055 0.03656 0.13807 1.17427 0.81423 0.72531 0.62559 0.91392 0.83711 0.91376 0.15385 0.06572 0.16917 1.17431 0.81422 0.72585 0.62409 0.85435 0.89186 0.90689 0.04748 0.15332 0.17571 1.17424 0.81437 0.72365 0.69193 0.91462 0.89687 0.89511 0.21067 0.18729 0.18780 1.17425 0.81440 0.72444 0.68659 0.86586 0.92230 0.91733 0.13390 0.23229 0.22075 1.17424 0.81443 0.73659 0.68516 0.95754 0.85719 0.87929 0.19613 0.15272 0.18684 0.51505 0.29109 0.51429 0.28423 0.51070 0.25564 0.51160 0.26670 0.51478 0.27655 0.50955 0.24890 0.51072 0.28993 0.51064 0.27106 0.51183 0.26568 0.51007 0.28162 0.51003 0.26551 0.51142 0.26766 0.50501 0.23547 0.50512 0.23235 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 O N N C C C C C C H H H H H H H H H H H H H H -0.296274 -0.070856 0.033080 0.007030 -0.392928 -0.368081 -0.696537 -0.692106 -0.640119 0.193869 0.201477 0.233658 0.221694 0.208673 0.241549 0.199355 0.218299 0.222482 0.208305 0.224456 0.220919 0.259527 0.262527 0.00000 1.61635267e+00 -2.28404524e-01 9.78002755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1084 -0.5805 2.4858 4.8368 -65.5861 -53.7213 -56.3224 -1.2054 -5.5028 -2.0640 -7.0429 4.8220 2.2209 -1.2054 -5.5028 -2.0640 12.2317 2.0442 2.8708 -6.3070 6.8735 12.4818 -2.7231 -0.7417 0.3161 3.5034 -1166.6087 -639.1004 -230.8570 -49.8276 -23.8178 -16.6151 -11.9234 15.8073 -7.1858 -288.0654 -223.1646 -149.2212 -8.5264 1.4788 -7.1526 0 -421.1441782 3.295E-9 6.648E-6 -5.2362179,3.5850337,1.6511842,-0.8961608,-4.0912307,-1.5345485 C01 [X(C6H14N2O1)] 1.6163527 -0.2284045 0.9780028 @ -0.000000807 -0.000004796 0.000016591 -0.000021084 0.000002584 0.000004931 0.000027444 0.000003491 0.000012739 -0.000008004 0.000001869 -0.000009885 0.000002219 0.000005311 -0.000007820 0.000002342 -0.000002695 -0.000000677 0.000002913 0.000001100 -0.000003699 0.000001471 -0.000002736 -0.000004628 -0.000007288 0.000013759 -0.000009553 0.000004923 0.000004169 -0.000000930 0.000004790 -0.000003163 -0.000002298 -0.000001880 -0.000003163 0.000001153 -0.000006678 -0.000001956 -0.000000359 -0.000005227 -0.000005386 0.000003162 0.000003604 0.000002542 -0.000001209 0.000005573 0.000001654 -0.000001204 0.000007187 0.000002124 -0.000004010 -0.000001891 -0.000004877 -0.000006078 -0.000000394 -0.000002562 -0.000001964 -0.000004313 -0.000007461 -0.000002809 -0.000003887 0.000001880 0.000004445 -0.000003665 -0.000004716 0.000007596 0.000002650 0.000003030 0.000006507 116.077 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s2;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000148346 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s2;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10949.inp" -scrdir="/scratch/" chk=000148346-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 000148346 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 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 (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| 0.000114 0.000046 0.060032 0.018893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.526432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.1716128224 118 272 118 36 36 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 23 23 23 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 0 116.077 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s2;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234764 0.000000 1.294794 1.374260 0.000000 3.602055 1.494172 2.453735 0.000000 4.090887 2.521210 2.815250 1.548026 0.000000 4.343242 2.491373 3.300673 1.557064 2.591303 0.000000 4.308188 3.081696 3.233325 2.592386 1.542786 3.978060 0.000000 5.847161 3.876474 4.734825 2.596978 3.200286 1.544016 4.570455 0.000000 2.642087 1.476760 2.473928 2.595405 3.873866 3.293145 4.251575 4.600775 0.000000 4.296462 2.088300 3.283321 1.110636 2.166092 2.178593 2.779714 2.771285 2.680274 0.000000 5.158213 3.445820 3.871401 2.149849 1.106244 2.746307 2.174842 2.774081 4.697257 2.497591 0.000000 3.832537 2.783539 2.577209 2.176731 1.104436 2.846857 2.180906 3.617624 4.252424 3.079781 1.780819 0.000000 4.165471 2.799525 3.148260 2.175941 2.787117 1.107355 4.259983 2.191908 3.788225 3.083759 3.020601 2.592416 0.000000 4.351622 2.610490 3.562565 2.179540 3.524995 1.108131 4.766151 2.172982 2.905096 2.554965 3.786648 3.793846 1.776308 0.000000 3.541754 2.821947 2.681452 2.904678 2.196703 4.364122 1.103343 5.244333 3.904155 3.198535 3.099674 2.522409 4.552243 5.003586 0.000000 4.907483 3.419835 3.910377 2.839571 2.202567 4.267981 1.106916 4.682206 4.306216 2.571249 2.558589 3.109829 4.794342 4.951087 1.791153 0.000000 5.103626 4.102642 4.048231 3.541604 2.190207 4.773260 1.104946 5.193796 5.332815 3.774192 2.493266 2.538134 4.925661 5.667147 1.782775 1.785864 0.000000 6.207942 4.326692 4.992659 2.925636 2.955975 2.209907 4.314384 1.104201 5.290120 3.192048 2.229415 3.296482 2.539732 3.106426 5.125151 4.515393 4.720988 0.000000 6.275724 4.129273 5.197592 2.832448 3.553029 2.200686 4.679860 1.106902 4.629379 2.549990 3.083921 4.231645 3.116437 2.567138 5.402835 4.526258 5.359367 1.787129 0.000000 6.491823 4.662197 5.465264 3.547478 4.211894 2.191398 5.636979 1.104801 5.257395 3.768642 3.789412 4.472088 2.561312 2.474930 6.270227 5.784380 6.237103 1.780482 1.784923 0.000000 3.721259 2.107573 3.368220 2.631271 4.056244 3.187958 4.486485 4.224152 1.100485 2.317624 4.677779 4.644251 3.952273 2.686265 4.364271 4.312519 5.587124 5.017503 4.021583 4.864756 0.000000 2.625858 2.134419 2.780060 3.294321 4.606234 3.579999 5.159775 4.970113 1.105320 3.561206 5.422505 4.792083 3.882058 2.961535 4.768859 5.331449 6.206279 5.743681 5.129891 5.434679 1.808726 0.000000 2.629382 2.125264 2.786038 3.351954 4.392268 4.301882 4.395925 5.578923 1.104669 3.324268 5.298243 4.786476 4.765832 3.999169 3.840001 4.378102 5.452408 6.191770 5.537137 6.303919 1.807460 1.776953 0.000000 C6H14N2O 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 0 116.077 AuxInfo=1/0/N:7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)/CRV:7.2,9.1/rA:23O1NN2CCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s2;s4;s4;s5;s6;s2;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9199744 1.1182366 0.8526621 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= 3403 NPrTT= 16884 LenC2= 3310 LenP2D= 11773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -420.868921228196 -420.928724613858 -0.059803385662 -420.903961931268 0.024762682590 -420.665248780707 0.238713150561 -420.665268456761 -0.000019676054 -420.879290585914 -0.214022129153 -420.983326834754 -0.104036248839 -420.909760658469 0.073566176285 -420.936224617312 -0.026463958843 -421.132279726501 -0.196055109189 -421.138470404747 -0.006190678246 -421.144107869775 -0.005637465028 -421.144162494476 -0.000054624701 -421.144164719619 -0.000002225143 -421.144165359961 -0.000000640342 -421.144165430799 -0.000000070837 -421.144165432641 -0.000000001842 -421.144165432728 -0.000000000087 -421.144165432725 0.000000000003 -421.144165433 19 4.190845902045e+02 -1.945612996365e+03 6.232126279050e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25704706. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25705450. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 1.68D+02 9.72D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 2.24D+02 4.67D+00. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 9.62D-01 1.08D-01. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 1.41D-04 1.74D-03. 28 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 6.79D-09 1.49D-05. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 2.34D-13 6.24D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 307 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.928 0.228 80.041 5.343 -3.609 73.188 185.398 0.417 117.467 33.767 -11.718 135.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT667.500S 2017-07-23T03:39:53.000+02:00 -18.75964 -14.09406 -14.06119 -9.95420 -9.93667 -9.90813 -9.89984 -9.89656 -9.88324 -1.02427 -0.87009 -0.73668 -0.69051 -0.67767 -0.63523 -0.56047 -0.55648 -0.49324 -0.46036 -0.43592 -0.42838 -0.40941 -0.39247 -0.38592 -0.36666 -0.35510 -0.34865 -0.34069 -0.33329 -0.31673 -0.30627 -0.29943 -0.29684 -0.28881 -0.21832 -0.17197 -0.07761 0.06915 0.07254 0.08158 0.08894 0.10084 0.11451 0.12432 0.12927 0.13938 0.14128 0.15251 0.16120 0.16739 0.17175 0.18264 0.18861 0.19481 0.20130 0.20864 0.22318 0.23287 0.24275 0.24838 0.26268 0.27244 0.28123 0.28307 0.30977 0.32629 0.32889 0.35696 0.37188 0.38718 0.40093 0.43278 0.44542 0.47128 0.47501 0.48250 0.50380 0.54517 0.56070 0.59123 0.64122 0.66236 0.70691 0.73893 0.76124 0.84746 0.86793 0.89484 0.90683 0.92965 0.97347 1.00500 1.02335 1.04825 1.04985 1.06822 1.07721 1.10125 1.10727 1.12691 1.13340 1.16303 1.18915 1.24027 1.26603 1.36550 1.40794 1.42949 1.66040 22.46170 22.53326 22.56689 22.62552 22.65103 22.66693 31.32936 31.46145 41.51240 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 O N N C C C C C C H H H H H H H H H H H H H H -0.296263 -0.070764 0.033041 0.006895 -0.392708 -0.368206 -0.696607 -0.692035 -0.640198 0.193878 0.201449 0.233613 0.221721 0.208717 0.241561 0.199353 0.218301 0.222464 0.208290 0.224449 0.220943 0.259557 0.262549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.296263 -0.070764 0.033041 0.200773 0.042354 0.062231 -0.037391 -0.036833 0.102851 0.00000 1.54443474e+00 -4.05911434e-01 1.03495898e+00 1.00927606e+02 2.27854422e-01 8.00414158e+01 5.34281126e+00 -3.60862792e+00 7.31884532e+01 -19.1026 -13.9012 -0.0009 0.0007 0.0009 3.9912 38.5296 66.9736 75.9655 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 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