Gaussian 09 GINC-KIMIK2063 CBGUSER 000225035 EM64L-G09RevD.01 10-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 160.0865 0 1 AuxInfo=1/0/N:11,8,7,6,10,9,12,5,4,2,1,3/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCCCC3C3CC3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s7;s8;s3s4s5;s6;s7;s7;s8;s8;s11;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5165.inp" -scrdir="/scratch/" chk=000225035.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 9 10 12 9 12 21 10 12 22 7 8 9 13 10 14 15 11 16 17 18 19 20 1.2127 1.2118 1.2179 1.4268 1.4186 1.0446 1.4253 1.4198 1.0429 1.5268 1.541 1.5194 1.1296 1.5035 1.1139 1.1181 1.5237 1.1087 1.1107 1.0987 1.097 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 10 10 12 7 7 7 8 8 9 6 6 6 10 10 14 6 6 6 11 11 16 1 1 4 2 2 5 8 8 8 18 18 19 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 21 21 12 22 22 8 9 13 9 13 13 10 14 15 14 15 15 11 16 17 16 17 17 4 6 6 5 7 7 18 19 20 19 20 20 4 5 5 133.6107 113.6612 112.3612 132.5754 114.4232 112.8435 113.5533 111.5099 107.4878 110.3729 107.7497 105.7485 114.2104 110.978 109.2981 109.7407 107.6712 104.4305 111.8006 110.695 109.0461 109.851 109.7276 105.5236 115.5526 123.4499 120.9969 116.3294 124.2671 119.3882 112.2084 112.0999 111.079 106.9175 107.1054 107.1258 118.6336 118.4917 122.8747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 12 12 21 21 9 9 21 21 12 12 22 22 10 10 22 22 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 8 8 13 13 6 6 14 14 15 15 6 6 6 16 16 16 17 17 17 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 1 6 1 6 3 5 3 5 2 7 2 7 3 4 3 4 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 1 4 1 4 1 4 2 5 2 5 2 5 18 19 20 18 19 20 18 19 20 174.6214 -5.6615 2.2788 -178.0041 -165.9189 14.1038 6.4976 -173.4798 178.6639 0.028 3.6516 -174.9842 -167.0858 12.8916 7.9864 -172.0362 -42.3028 -166.9852 78.3667 83.1475 -41.5349 -156.183 -161.3824 73.9352 -40.7129 -165.8651 71.3109 -44.3524 68.0802 -54.7438 -170.4071 -46.9355 -169.7595 74.5772 133.287 -46.4072 -99.5178 80.7881 16.7527 -162.9415 126.2306 -55.2489 -108.4315 70.089 4.6601 -176.8194 -56.2937 64.0385 -176.1514 67.0092 -172.6585 -52.8484 -177.4123 -57.08 62.7301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4086 LenP2D= 14586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.52D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00329 0.00687 0.00784 0.01174 0.01320 0.01413 0.01418 0.01451 0.02937 0.03495 0.03625 0.03854 0.04605 0.04756 0.05073 0.05504 0.05609 0.05883 0.06163 0.08452 0.09751 0.10530 0.12302 0.14720 0.15649 0.15938 0.15995 0.16004 0.16066 0.16430 0.20946 0.21986 0.22926 0.23133 0.24939 0.25001 0.26393 0.28243 0.28810 0.29687 0.30418 0.30840 0.31405 0.31748 0.32149 0.32583 0.32738 0.33880 0.33978 0.34076 0.38769 0.39827 0.40747 0.41211 0.41715 0.42434 0.75232 0.97006 0.98912 RFO step: Lambda=-1.14970693D-06. 1 2 3 0.00196814 0.00000327 0.00000000 0.00000382 0.00000232 0.00000232 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 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 2.38176 2.37959 2.38499 2.68300 2.66626 1.94359 2.67412 2.66316 1.94260 2.93417 2.95221 2.87600 2.08889 2.86923 2.09407 2.08281 2.91426 2.09264 2.09339 2.08678 2.08856 2.08721 2.37727 1.96160 1.93492 2.35136 1.97751 1.94786 1.96988 1.96412 1.87702 1.95274 1.87293 1.81635 2.00674 1.92131 1.90944 1.90474 1.84444 1.87127 1.97783 1.92052 1.87156 1.91747 1.91618 1.85583 2.05226 2.14430 2.08659 2.06466 2.14905 2.06940 1.95087 1.94004 1.92757 1.87384 1.88453 1.88438 2.08298 2.08525 2.11495 3.01296 -0.11934 0.03709 -3.09521 -2.88286 0.25627 0.09476 -3.04929 3.07851 -0.05058 0.07248 -3.05661 -2.88531 0.25875 0.12238 -3.01675 -0.81930 -2.97883 1.25232 1.41129 -0.74825 -2.80028 -2.88169 1.24196 -0.81007 -2.96175 1.16699 -0.84442 1.08489 -1.06955 -3.08096 -0.89697 -3.05142 1.22036 2.36487 -0.78652 -1.67871 1.45308 0.33796 -2.81344 2.24713 -0.90761 -1.86776 1.26068 0.13952 -3.01521 -1.04900 1.04446 3.13566 1.10712 -3.08261 -0.99141 -3.14105 -1.04760 1.04361 0.00023 0.00026 0.00016 -0.00005 -0.00005 -0.00002 -0.00007 -0.00002 -0.00001 -0.00008 0.00009 0.00009 -0.00005 0.00001 0.00002 -0.00005 0.00011 0.00000 -0.00005 0.00001 0.00004 0.00003 0.00008 -0.00003 -0.00005 0.00012 -0.00006 -0.00007 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00013 -0.00003 -0.00008 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00004 0.00002 0.00005 -0.00007 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00010 0.00003 0.00002 0.00002 0.00001 0.00010 -0.00006 0.00010 -0.00006 -0.00015 -0.00001 -0.00011 0.00003 -0.00009 0.00007 -0.00013 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00009 -0.00005 0.00010 -0.00005 0.00009 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00019 0.00020 -0.00020 -0.00014 0.00011 -0.00032 -0.00019 0.00009 0.00006 0.00005 -0.00021 0.00019 -0.00010 -0.00002 0.00001 0.00005 -0.00004 -0.00001 -0.00009 -0.00009 -0.00007 -0.00010 -0.00004 0.00017 -0.00035 0.00004 0.00034 -0.00014 0.00002 -0.00013 0.00012 0.00001 0.00013 -0.00037 -0.00001 -0.00010 0.00021 -0.00008 0.00040 0.00007 0.00002 -0.00021 0.00003 -0.00004 0.00012 -0.00011 -0.00031 0.00045 0.00003 -0.00027 0.00018 -0.00001 -0.00006 -0.00009 0.00002 0.00009 0.00006 -0.00017 -0.00010 0.00026 0.00007 -0.00002 -0.00019 -0.00028 0.00103 -0.00140 0.00127 -0.00116 -0.00240 0.00144 -0.00270 0.00114 -0.00197 0.00047 -0.00169 0.00075 -0.00030 -0.00030 -0.00072 -0.00024 -0.00023 -0.00066 -0.00015 -0.00014 -0.00056 -0.00050 -0.00062 -0.00066 -0.00051 -0.00063 -0.00067 -0.00074 -0.00085 -0.00089 0.00105 0.00114 0.00097 0.00107 0.00112 0.00121 0.00239 -0.00164 0.00227 -0.00176 0.00280 -0.00124 -0.00060 -0.00062 -0.00065 -0.00049 -0.00051 -0.00054 -0.00035 -0.00037 -0.00040 0.00004 0.00004 -0.00011 -0.00008 0.00002 -0.00019 0.00007 0.00019 -0.00015 -0.00039 0.00019 0.00036 -0.00034 0.00009 0.00010 -0.00010 0.00017 0.00009 -0.00010 0.00011 0.00017 0.00015 0.00013 0.00011 -0.00029 0.00060 -0.00022 -0.00068 -0.00015 0.00046 -0.00010 0.00009 0.00002 -0.00038 0.00096 0.00013 0.00012 -0.00041 -0.00030 -0.00062 0.00070 0.00005 -0.00055 0.00013 -0.00023 -0.00017 0.00013 0.00012 -0.00025 -0.00004 0.00014 -0.00009 0.00014 0.00024 0.00002 -0.00019 -0.00018 -0.00005 0.00034 0.00018 -0.00052 0.00027 0.00017 0.00068 0.00059 0.00170 0.00013 0.00132 -0.00026 -0.00392 -0.00472 -0.00065 -0.00144 0.00075 0.00233 -0.00246 -0.00088 -0.00154 -0.00181 -0.00121 -0.00114 -0.00142 -0.00081 -0.00142 -0.00169 -0.00108 0.00237 0.00166 0.00214 0.00178 0.00107 0.00155 0.00217 0.00147 0.00195 -0.00069 -0.00059 -0.00043 -0.00032 -0.00057 -0.00047 0.00309 0.00392 0.00363 0.00446 0.00257 0.00340 -0.00371 -0.00370 -0.00359 -0.00305 -0.00303 -0.00293 -0.00332 -0.00330 -0.00319 0.00022 0.00024 0.00008 -0.00028 -0.00011 -0.00008 -0.00025 -0.00001 -0.00006 -0.00033 0.00025 0.00015 -0.00015 -0.00001 0.00007 -0.00009 0.00023 0.00005 -0.00012 0.00002 0.00009 0.00008 0.00003 0.00008 -0.00013 0.00024 -0.00018 -0.00034 -0.00029 0.00048 -0.00023 0.00022 0.00003 -0.00025 0.00059 0.00011 0.00002 -0.00020 -0.00038 -0.00021 0.00078 0.00007 -0.00076 0.00016 -0.00027 -0.00005 0.00001 -0.00020 0.00019 0.00000 -0.00013 0.00009 0.00013 0.00018 -0.00006 -0.00017 -0.00010 0.00000 0.00016 0.00008 -0.00026 0.00033 0.00015 0.00049 0.00031 0.00273 -0.00128 0.00259 -0.00142 -0.00632 -0.00327 -0.00335 -0.00030 -0.00122 0.00280 -0.00414 -0.00013 -0.00184 -0.00211 -0.00193 -0.00138 -0.00165 -0.00146 -0.00156 -0.00183 -0.00164 0.00187 0.00105 0.00148 0.00127 0.00044 0.00088 0.00144 0.00061 0.00105 0.00036 0.00056 0.00055 0.00075 0.00055 0.00074 0.00548 0.00228 0.00591 0.00270 0.00537 0.00217 -0.00432 -0.00432 -0.00424 -0.00354 -0.00355 -0.00347 -0.00367 -0.00367 -0.00359 2.38199 2.37983 2.38507 2.68272 2.66615 1.94351 2.67386 2.66315 1.94254 2.93385 2.95246 2.87615 2.08874 2.86922 2.09414 2.08272 2.91448 2.09269 2.09327 2.08680 2.08865 2.08728 2.37730 1.96167 1.93480 2.35160 1.97733 1.94752 1.96959 1.96461 1.87679 1.95296 1.87296 1.81610 2.00733 1.92143 1.90945 1.90454 1.84406 1.87106 1.97861 1.92059 1.87079 1.91763 1.91591 1.85578 2.05226 2.14410 2.08678 2.06466 2.14892 2.06949 1.95100 1.94021 1.92751 1.87368 1.88444 1.88439 2.08315 2.08533 2.11469 3.01329 -0.11920 0.03759 -3.09490 -2.88013 0.25499 0.09735 -3.05072 3.07219 -0.05386 0.06913 -3.05691 -2.88652 0.26155 0.11824 -3.01687 -0.82114 -2.98094 1.25039 1.40991 -0.74989 -2.80175 -2.88325 1.24014 -0.81172 -2.95988 1.16803 -0.84294 1.08616 -1.06911 -3.08008 -0.89554 -3.05081 1.22141 2.36523 -0.78596 -1.67817 1.45382 0.33850 -2.81269 2.25261 -0.90533 -1.86186 1.26339 0.14490 -3.01304 -1.05332 1.04014 3.13142 1.10357 -3.08616 -0.99487 3.13846 -1.05127 1.04002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000061 0.008801 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.526634e-06 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 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 11 9 10 12 9 12 21 10 12 22 7 8 9 13 10 14 15 11 16 17 18 19 20 1.2604 1.2592 1.2621 1.4198 1.4109 1.0285 1.4151 1.4093 1.028 1.5527 1.5622 1.5219 1.1054 1.5183 1.1081 1.1022 1.5422 1.1074 1.1078 1.1043 1.1052 1.1045 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 10 10 12 7 7 7 8 8 9 6 6 6 10 10 14 6 6 6 11 11 16 1 1 4 2 2 5 8 8 8 18 18 19 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 21 21 12 22 22 8 9 13 9 13 13 10 14 15 14 15 15 11 16 17 16 17 17 4 6 6 5 7 7 18 19 20 19 20 20 4 5 5 136.2074 112.3911 110.8629 134.7231 113.3032 111.6042 112.866 112.536 107.5456 111.8839 107.3112 104.069 114.9778 110.083 109.4026 109.1334 105.6784 107.2159 113.3216 110.0375 107.2323 109.8629 109.7892 106.3311 117.5857 122.8591 119.5529 118.2966 123.1315 118.5678 111.7766 111.1558 110.4418 107.3633 107.9758 107.9673 119.346 119.4762 121.1776 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 12 12 21 21 9 9 21 21 12 12 22 22 10 10 22 22 8 8 8 9 9 9 13 13 13 7 7 7 9 9 9 13 13 13 7 7 8 8 13 13 6 6 14 14 15 15 6 6 6 16 16 16 17 17 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 1 6 1 6 3 5 3 5 2 7 2 7 3 4 3 4 10 14 15 10 14 15 10 14 15 11 16 17 11 16 17 11 16 17 1 4 1 4 1 4 2 5 2 5 2 5 18 19 20 18 19 20 18 19 172.6299 -6.8379 2.1253 -177.3425 -165.1759 14.6831 5.4295 -174.7115 176.3855 -2.8982 4.1528 -175.1309 -165.3159 14.8253 7.012 -172.8469 -46.9422 -170.6744 71.7524 80.861 -42.8713 -160.4445 -165.1085 71.1593 -46.4139 -169.696 66.8633 -48.382 62.1598 -61.2809 -176.5262 -51.3927 -174.8334 69.9213 135.4973 -45.0642 -96.1832 83.2553 19.3634 -161.1981 128.7509 -52.0022 -107.015 72.2318 7.9942 -172.759 -60.1033 59.8429 179.6602 63.4331 -176.6207 -56.8033 180.0309 -60.0229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 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5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13244 0.85921 0.97344 0.83519 1.12814 1.27169 1.01015 0.26919 0.36857 0.33786 1.13245 0.85921 0.97503 0.83127 1.13858 1.15445 1.11523 0.31917 0.28292 0.37319 1.13245 0.85924 0.97247 0.83409 1.19720 1.16242 1.05202 0.35480 0.30001 0.35074 1.15924 0.83103 0.83279 0.72947 0.97726 0.98792 1.13697 0.09427 0.21912 0.42573 1.15924 0.83104 0.83279 0.72625 1.03614 0.96587 1.10128 0.30536 0.05374 0.38659 1.17428 0.81408 0.72554 0.58300 0.89883 0.84740 0.89845 0.08216 0.04049 0.06427 1.17420 0.81417 0.72249 0.67514 0.85754 0.94824 0.89841 0.05545 0.24971 0.15764 1.17426 0.81423 0.72279 0.63916 0.89834 0.92019 0.85118 0.08512 0.20529 0.08215 1.17456 0.81394 0.79805 0.26725 0.82459 0.92663 0.73367 0.04853 0.10286 0.14472 1.17454 0.81397 0.79835 0.24372 0.86435 0.82987 0.79566 0.11241 0.04257 0.13499 1.17420 0.81433 0.72310 0.69639 0.86942 0.93389 0.92469 0.12714 0.22721 0.21953 1.17444 0.81444 0.79684 0.14446 0.85119 0.86653 0.79800 0.13778 0.11291 0.13909 0.50127 0.24318 0.50340 0.24279 0.50148 0.23904 0.51330 0.26782 0.51094 0.25631 0.51214 0.24354 0.51311 0.26842 0.51308 0.26076 0.47275 0.16236 0.47319 0.16120 1.2964 -1.5040 0.4316 2.0320 -80.7599 -80.0279 -68.0877 -5.9947 -4.2630 0.0119 -4.4681 -3.7360 8.2041 -5.9947 -4.2630 0.0119 -22.2217 16.3465 9.0261 28.4605 -11.6393 -8.0204 -7.9781 -6.0291 11.9113 -11.7256 -1264.9617 -922.4128 -345.8740 -16.1912 9.2170 17.4058 6.4335 13.0060 -10.7469 -448.5512 -264.0375 -212.6429 -5.3333 -18.1790 6.1592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:11,8,7,6,10,9,12,5,4,2,1,3/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCCCC3C3CC3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s7;s8;s3s4s5;s6;s7;s7;s8;s8;s11;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.765505 0.000000 4.554096 4.570889 0.000000 2.293823 4.388675 2.308452 0.000000 4.414671 2.297278 2.308530 2.456734 0.000000 2.446686 3.625376 4.445351 2.542343 3.081908 0.000000 3.631561 2.445601 4.385331 3.002845 2.522433 1.552698 0.000000 3.365453 3.770037 4.821960 3.327382 3.409016 1.562243 2.595499 0.000000 1.260374 4.535402 3.687071 1.419781 3.185397 1.521913 2.557039 2.555232 0.000000 4.551432 1.259227 3.675923 3.154789 1.415082 2.589828 1.518333 3.017633 3.311820 0.000000 3.384956 5.306123 5.711127 4.059198 4.743308 2.593538 3.968118 1.542159 3.104786 4.531628 0.000000 3.673791 3.670166 1.262082 1.410926 1.409281 3.210648 3.150933 3.704030 2.626503 2.606753 4.722205 0.000000 2.500321 4.413755 5.451588 3.374446 4.141550 1.105393 2.160462 2.165688 2.087107 3.492134 2.740911 4.230602 0.000000 3.613109 3.075376 4.418891 3.009763 2.896729 2.195558 1.108135 3.544698 2.692128 2.153196 4.781282 3.271116 2.573388 0.000000 4.424701 2.508776 5.426122 4.085018 3.391405 2.182360 1.102175 2.931865 3.474406 2.103471 4.266744 4.204845 2.398462 1.779250 0.000000 3.789326 3.474637 4.108962 3.107389 2.797083 2.202816 2.904582 1.107377 2.821258 2.762697 2.182894 3.127337 3.088443 3.848649 3.418477 0.000000 4.307707 3.509590 5.599076 4.253435 3.841087 2.166365 2.715591 1.107772 3.483821 3.096225 2.182241 4.457067 2.528233 3.775680 2.629899 1.772941 0.000000 2.823779 5.832329 5.340942 3.652409 4.830364 2.872216 4.356861 2.204823 2.798369 4.898162 1.104277 4.484141 3.088369 5.009392 4.872026 2.569235 3.112920 0.000000 3.532414 5.839517 6.563605 4.686390 5.498785 2.861103 4.239617 2.197734 3.494450 5.088679 1.105219 5.502366 2.557504 4.968426 4.355914 3.108092 2.537620 1.780276 0.000000 4.425420 5.713556 6.251552 4.887029 5.281306 3.547216 4.772212 2.188142 4.103168 5.107729 1.104502 5.359397 3.762646 5.683897 4.984109 2.506929 2.525027 1.786666 1.787330 0.000000 2.401273 5.368068 2.401744 1.028504 3.311971 3.425972 3.981536 4.177221 2.045995 4.147630 4.657246 2.020430 4.120655 3.850636 5.060025 3.947900 5.171006 4.035961 5.263551 5.472436 0.000000 5.387259 2.425397 2.416290 3.316859 1.027982 4.059804 3.416099 4.182366 4.175627 2.051862 5.504718 2.027223 5.124904 3.786683 4.152466 3.410385 4.510137 5.609463 6.330728 5.901050 4.046520 0.000000 1.0954782 0.8502631 0.6014066 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4081 LenP2D= 14526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.830177544160 -606.498142287021 0.332035257139 -607.052011759553 -0.553869472532 -607.203000726826 -0.150988967273 -607.208015287870 -0.005014561044 -607.209246629162 -0.001231341292 -607.209323793824 -0.000077164662 -607.209352355107 -0.000028561283 -607.209356332757 -0.000003977650 -607.209307079620 0.000049253136 -607.209307186125 -0.000000106504 -607.209307279272 -0.000000093147 -607.209307416266 -0.000000136994 -607.209307427150 -0.000000010884 -607.209307427556 -0.000000000405 -607.209307427572 -0.000000000017 -607.209307427602 -0.000000000030 -607.209307427596 0.000000000006 -607.209307428 18 6.049928715837e+02 -2.886017467885e+03 9.405658051236e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.10052566e-01 -5.91721432e-01 1.69806056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.063461996 0.030887124 0.021605446 -0.037865702 -0.061879882 -0.010129096 -0.035845149 0.050129760 -0.024039586 -0.006895990 -0.009821743 -0.001293069 0.010620251 0.004214574 0.003061204 0.010390477 -0.000058891 0.007813556 -0.000918638 -0.010231007 0.018467862 -0.003700639 -0.007097297 -0.006501898 -0.046023102 -0.016131883 -0.012626064 0.018299228 0.050237206 0.002892430 0.006360268 0.001951642 -0.006357054 0.023664011 -0.035723004 0.017151701 -0.009889146 0.007996489 -0.007855575 0.000271969 0.000919430 -0.003902492 -0.003945520 0.007058840 -0.006895113 0.000227957 0.000102369 0.001205677 0.000288738 0.001361224 0.001573912 0.000267013 0.003977416 0.000709754 0.002544324 -0.003197750 0.004088912 -0.000018585 -0.001652351 -0.004786542 -0.002453602 -0.014058920 -0.001482123 0.011159840 0.001016655 0.007298159 0.063461996 0.019320061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -607.222741202712 -607.222766919575 -0.000025716863 -607.222760107576 0.000006811999 -607.222767671895 -0.000007564319 -607.222767936846 -0.000000264951 -607.222767946066 -0.000000009220 -607.222767947903 -0.000000001837 -607.222767948005 -0.000000000101 -607.222767948018 -0.000000000013 -607.222767948014 0.000000000004 -607.222767948 10 6.044972547350e+02 -2.869464721368e+03 9.325219676467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.777739 -18.776645 -18.776316 -14.075048 -14.074589 -10.076511 -10.046227 -10.042771 -9.951536 -9.944321 -9.926147 -9.898692 -1.013791 -0.990926 -0.985487 -0.886804 -0.866928 -0.776315 -0.703829 -0.654397 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22.295469 22.386271 22.425129 22.556764 22.583343 22.635320 22.638166 31.425920 31.428866 41.502449 41.515438 41.529702 29.117098 29.116910 29.117491 22.043719 22.043857 15.959825 15.957545 15.957059 15.956921 15.955215 15.958230 15.957147 2.317163 2.519897 2.595482 2.354880 2.202700 1.457079 1.452266 1.694625 1.972643 1.571541 1.421748 1.347444 1.521348 1.462569 1.279876 1.353233 1.382757 1.672166 1.385769 2.351255 2.100018 1.472808 1.779905 1.566926 1.582898 1.291424 1.258695 1.198014 2.307458 2.089568 2.294298 2.412565 2.436595 2.259105 2.177543 2.353847 1.407051 1.299878 1.350505 1.263733 1.571767 1.581277 1.543299 1.307693 2.021136 2.132800 1.224121 1.289532 1.181902 1.302442 1.715667 1.071027 1.531023 1.583080 1.564138 1.536661 1.430486 1.610408 1.261464 1.514983 1.564013 2.028843 1.682541 1.948576 1.961993 1.703904 1.864097 2.077966 1.783516 1.983932 2.465381 3.517820 2.206082 2.744555 2.341588 2.718306 2.527681 2.913880 2.064846 1.913191 2.408928 2.557966 2.252967 2.387188 2.446106 2.706794 2.554947 2.613670 2.740190 2.608275 2.626448 2.747017 2.751588 2.692818 2.624615 2.864203 2.734470 3.042163 2.802311 3.064594 2.984056 2.786958 2.632965 2.659970 2.721706 2.753022 2.767914 2.934534 2.827472 2.735874 3.163570 3.496268 3.252332 5.107872 5.168488 5.182795 57.402415 57.405910 57.400552 57.405724 57.403737 57.389233 57.371349 80.075436 80.076388 105.846422 105.844194 105.842856 6.044972547349D+02 PT757.400S 2017-12-10T14:44:19.000+01:00 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 O O O N N C C C C C C C H H H H H H H H H H -0.185875 -0.181503 -0.215427 -0.393807 -0.398302 -0.128505 -0.552998 -0.392726 0.165212 0.189572 -0.709892 0.164330 0.255555 0.253809 0.259480 0.218885 0.232755 0.244315 0.218472 0.226154 0.364886 0.365609 0.00000 -10.07651 -10.04623 -10.04277 -9.95154 -9.94432 -9.92615 -9.89869 -1.01379 -0.99093 -0.98549 -0.88680 -0.86693 -0.77632 -0.70383 -0.65440 -0.64375 -0.59743 -0.57449 -0.56195 -0.48794 -0.46663 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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 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 -18.77774 -18.77664 -18.77632 -14.07505 -14.07459 -10.07651 -10.04623 -10.04277 -9.95154 -9.94432 -9.92615 -9.89869 -1.01379 -0.99093 -0.98549 -0.88680 -0.86693 -0.77632 -0.70383 -0.65440 -0.64375 -0.59743 -0.57449 -0.56195 -0.48794 -0.46663 -0.45929 -0.43932 -0.42724 -0.41831 -0.40074 -0.39998 -0.39353 -0.37272 -0.36561 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13254 0.85913 0.97726 0.85999 1.09431 1.26921 1.00579 0.28080 0.38699 0.35196 1.13255 0.85913 0.97873 0.85487 1.13035 1.12705 1.11085 0.33220 0.30153 0.38660 1.13254 0.85916 0.97674 0.85647 1.18845 1.13566 1.04883 0.37117 0.30982 0.36383 1.15921 0.83106 0.83373 0.71658 0.98072 1.00479 1.12961 0.08100 0.21254 0.41810 1.15920 0.83106 0.83375 0.71147 1.04709 0.97085 1.10079 0.29584 0.03987 0.37676 1.17430 0.81408 0.72568 0.59014 0.89605 0.84339 0.89771 0.08508 0.03611 0.07630 1.17423 0.81417 0.72385 0.67254 0.84583 0.95305 0.89668 0.05368 0.24375 0.15830 1.17430 0.81424 0.72338 0.64428 0.89481 0.91432 0.84480 0.09101 0.19277 0.08880 1.17462 0.81398 0.79743 0.27873 0.81429 0.91917 0.72272 0.03995 0.11892 0.15453 1.17461 0.81403 0.79736 0.26250 0.85731 0.81707 0.78364 0.11661 0.04337 0.14700 1.17423 0.81436 0.72273 0.70153 0.86422 0.92889 0.91789 0.13104 0.22378 0.20935 1.17448 0.81447 0.79733 0.14832 0.84391 0.85927 0.79298 0.14324 0.11107 0.14434 0.51001 0.23147 0.50539 0.23994 0.50705 0.23038 0.51393 0.27011 0.51203 0.26096 0.50989 0.25228 0.50957 0.27434 0.51000 0.26743 0.48084 0.15195 0.48039 0.15058 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 O O O N N C C C C C C C H H H H H H H H H H -0.217977 -0.213854 -0.242675 -0.367359 -0.366684 -0.138838 -0.536079 -0.382714 0.165664 0.186510 -0.688018 0.170581 0.258516 0.254665 0.262576 0.215961 0.227014 0.237826 0.216084 0.222565 0.367207 0.369028 0.00000 5.09581236e-01 -6.10508028e-01 1.51948351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2952 -1.5518 0.3862 2.0578 -82.1074 -80.9135 -68.3883 -6.6506 -4.5087 0.1089 -4.9710 -3.7771 8.7481 -6.6506 -4.5087 0.1089 -20.0675 11.4122 7.9629 30.5250 -11.0678 -8.6737 -7.5371 -6.2614 11.2810 -11.6805 -1321.0906 -948.7048 -350.8065 -29.2432 10.9782 15.4134 7.3330 15.6942 -9.8697 -466.1361 -272.1645 -216.6386 -5.7533 -18.3965 4.1346 0 -607.2227679 4.968E-9 1.244E-4 -3.6957919,-2.8081872,6.5039791,-4.9445241,-3.3521384,0.0809665 C01 [X(C7H10N2O3)] 0.5095812 -0.610508 0.1519484 @ 0.000189514 0.000113475 0.000080717 -0.000311347 -0.000130283 0.000150575 0.000004391 0.000100721 -0.000235426 0.000039749 -0.000196156 -0.000091944 0.000244174 -0.000050700 0.000033424 -0.000133106 -0.000141415 0.000081346 0.000086385 0.000055645 0.000090797 -0.000023537 0.000007413 -0.000077298 -0.000160768 0.000049873 -0.000068138 0.000304000 0.000042461 -0.000387890 0.000045499 -0.000031991 -0.000052468 -0.000224969 0.000091420 0.000470290 -0.000056281 0.000019163 -0.000003006 -0.000015141 -0.000002297 0.000026301 -0.000027973 0.000038008 -0.000053846 -0.000009671 -0.000000213 0.000005416 -0.000004591 0.000051303 0.000038157 0.000010432 0.000009955 -0.000016180 0.000037341 0.000001175 0.000028418 0.000009920 -0.000020995 -0.000023356 -0.000013083 -0.000013106 -0.000005631 0.000009064 0.000006546 0.000009743 160.0865 AuxInfo=1/0/N:11,8,7,6,10,9,12,5,4,2,1,3/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCCCC3C3CC3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s7;s8;s3s4s5;s6;s7;s7;s8;s8;s11;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000225035 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:11,8,7,6,10,9,12,5,4,2,1,3/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCCCC3C3CC3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s7;s8;s3s4s5;s6;s7;s7;s8;s8;s11;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5637.inp" -scrdir="/scratch/" chk=000225035-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225035 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000481 0.000139 0.024929 0.007159 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.867766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.2226895927 140 328 140 45 45 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 22 22 22 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 0 160.0865 AuxInfo=1/0/N:11,8,7,6,10,9,12,5,4,2,1,3/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCCCC3C3CC3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s7;s8;s3s4s5;s6;s7;s7;s8;s8;s11;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.765506 0.000000 4.554097 4.570889 0.000000 2.293824 4.388675 2.308452 0.000000 4.414672 2.297278 2.308530 2.456734 0.000000 2.446685 3.625376 4.445351 2.542343 3.081908 0.000000 3.631561 2.445602 4.385330 3.002845 2.522433 1.552698 0.000000 3.365453 3.770037 4.821960 3.327382 3.409016 1.562243 2.595499 0.000000 1.260374 4.535403 3.687070 1.419781 3.185397 1.521913 2.557039 2.555233 0.000000 4.551432 1.259228 3.675922 3.154789 1.415081 2.589828 1.518333 3.017634 3.311820 0.000000 3.384957 5.306124 5.711127 4.059198 4.743308 2.593538 3.968118 1.542159 3.104787 4.531628 0.000000 3.673791 3.670166 1.262082 1.410926 1.409282 3.210648 3.150932 3.704030 2.626503 2.606753 4.722205 0.000000 2.500322 4.413755 5.451589 3.374446 4.141550 1.105393 2.160462 2.165688 2.087108 3.492134 2.740912 4.230602 0.000000 3.613110 3.075376 4.418891 3.009763 2.896729 2.195559 1.108135 3.544698 2.692128 2.153195 4.781282 3.271116 2.573388 0.000000 4.424702 2.508776 5.426122 4.085018 3.391405 2.182361 1.102176 2.931865 3.474407 2.103472 4.266744 4.204845 2.398462 1.779251 0.000000 3.789326 3.474637 4.108962 3.107388 2.797083 2.202816 2.904581 1.107377 2.821259 2.762697 2.182894 3.127337 3.088443 3.848649 3.418477 0.000000 4.307708 3.509589 5.599075 4.253435 3.841087 2.166365 2.715591 1.107771 3.483822 3.096226 2.182241 4.457067 2.528233 3.775679 2.629899 1.772941 0.000000 2.823779 5.832329 5.340942 3.652409 4.830365 2.872216 4.356861 2.204823 2.798370 4.898162 1.104277 4.484141 3.088370 5.009392 4.872026 2.569235 3.112920 0.000000 3.532413 5.839517 6.563605 4.686390 5.498785 2.861102 4.239617 2.197733 3.494450 5.088679 1.105219 5.502366 2.557504 4.968426 4.355914 3.108092 2.537620 1.780276 0.000000 4.425421 5.713556 6.251552 4.887029 5.281307 3.547216 4.772213 2.188142 4.103168 5.107730 1.104502 5.359397 3.762646 5.683898 4.984109 2.506930 2.525028 1.786666 1.787331 0.000000 2.401274 5.368069 2.401745 1.028505 3.311972 3.425972 3.981536 4.177222 2.045995 4.147630 4.657246 2.020430 4.120656 3.850636 5.060026 3.947900 5.171006 4.035961 5.263551 5.472436 0.000000 5.387260 2.425397 2.416289 3.316859 1.027982 4.059805 3.416099 4.182367 4.175628 2.051862 5.504718 2.027224 5.124905 3.786683 4.152466 3.410386 4.510137 5.609464 6.330728 5.901050 4.046520 0.000000 C7H10N2O3 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 0 160.0865 AuxInfo=1/0/N:11,8,7,6,10,9,12,5,4,2,1,3/CRV:5.3,6.3,7.3,10.1,11.1,12.1/rA:22O1O1O1NNCCCC3C3CC3HHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s7;s8;s3s4s5;s6;s7;s7;s8;s8;s11;s11;s11;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0954782 0.8502629 0.6014066 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= 4278 NPrTT= 22018 LenC2= 4081 LenP2D= 14526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.832348863849 -606.353163900829 0.479184963019 -606.919820920698 -0.566657019868 -607.219159505509 -0.299338584811 -607.220622052727 -0.001462547218 -607.222390774696 -0.001768721969 -607.222616631498 -0.000225856802 -607.222708428856 -0.000091797358 -607.222714053700 -0.000005624844 -607.222714325375 -0.000000271675 -607.222793754048 -0.000079428674 -607.222793780614 -0.000000026565 -607.222793837534 -0.000000056920 -607.222793903770 -0.000000066236 -607.222793911050 -0.000000007280 -607.222793911235 -0.000000000186 -607.222793911283 -0.000000000048 -607.222793911304 -0.000000000021 -607.222793911 18 6.044971195746e+02 -2.869464433187e+03 9.325218301083e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.91D+02 6.92D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 9.84D+01 1.55D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 4.08D-01 7.84D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 3.32D-04 1.95D-03. 45 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 7.06D-08 2.95D-05. 6 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 4.78D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 5.53D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 317 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.972 -2.817 108.105 10.869 3.532 73.043 198.506 -11.726 216.620 42.471 10.438 123.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT748.800S 2017-12-10T14:47:34.000+01:00 -18.77774 -18.77665 -18.77631 -14.07505 -14.07458 -10.07651 -10.04623 -10.04278 -9.95155 -9.94433 -9.92616 -9.89870 -1.01379 -0.99093 -0.98549 -0.88680 -0.86693 -0.77632 -0.70383 -0.65440 -0.64375 -0.59743 -0.57449 -0.56196 -0.48794 -0.46664 -0.45929 -0.43933 -0.42724 -0.41832 -0.40075 -0.39998 -0.39353 -0.37271 -0.36561 -0.36262 -0.34558 -0.33006 -0.31968 -0.31341 -0.27487 -0.27344 -0.26290 -0.23721 -0.23476 -0.10304 -0.06611 -0.01388 0.03704 0.06988 0.07221 0.07953 0.08313 0.09006 0.11251 0.11779 0.12082 0.13145 0.13772 0.14496 0.15030 0.16626 0.17448 0.18443 0.18804 0.20954 0.22457 0.23739 0.24777 0.25959 0.26349 0.27681 0.28576 0.30084 0.30907 0.31834 0.32765 0.34763 0.36483 0.36918 0.38511 0.40969 0.42816 0.43466 0.44102 0.44971 0.45276 0.46554 0.48340 0.49525 0.53534 0.55871 0.57206 0.60255 0.60954 0.64214 0.67247 0.72232 0.73325 0.75122 0.76792 0.77838 0.80506 0.81355 0.83473 0.84662 0.87277 0.88160 0.89317 0.92416 0.95209 0.98963 1.01599 1.04401 1.07689 1.09435 1.11861 1.13402 1.14661 1.17335 1.20177 1.26688 1.29198 1.36662 1.42299 1.61590 1.65065 1.69235 22.29547 22.38627 22.42512 22.55676 22.58334 22.63531 22.63816 31.42592 31.42887 41.50245 41.51544 41.52970 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 O O O N N C C C C C C C H H H H H H H H H H -0.217937 -0.213850 -0.242682 -0.367267 -0.366693 -0.139175 -0.535923 -0.382766 0.165616 0.186535 -0.687914 0.170509 0.258637 0.254638 0.262541 0.215996 0.227070 0.237826 0.216071 0.222548 0.367195 0.369024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.217937 -0.213850 -0.242682 -0.000072 0.002331 0.119462 -0.018744 0.060300 0.165616 0.186535 -0.011468 0.170509 0.00000 -5.53457757e-01 -5.62210941e-01 -1.82419805e-01 1.08971769e+02 -2.81678753e+00 1.08104699e+02 1.08686972e+01 3.53248205e+00 7.30430813e+01 -9.9185 -6.0261 -0.0006 -0.0003 0.0002 3.9048 42.2511 86.8177 99.6569 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 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 42.2115 86.7619 99.6287 137.3200 146.4086 179.5698 226.6742 251.9638 298.9481 351.4109 372.2834 409.6833 431.5292 541.4627 557.1497 579.3947 665.1946 675.7165 739.8515 751.9681 787.2451 809.1202 826.5482 854.3995 889.6673 958.1905 989.3938 1039.3622 1046.4305 1092.1759 1114.3063 1186.5536 1235.9907 1253.4091 1281.2485 1319.4154 1331.9478 1353.4959 1354.6831 1360.4421 1390.5921 1404.7154 1412.9897 1453.9507 1471.2895 1478.1428 1483.1013 1616.4094 1632.2126 1650.4856 2984.2524 2988.2041 2997.9918 3027.8664 3044.5411 3085.0712 3088.9168 3090.5253 3478.4472 3486.6282 6.0630 2.2715 3.6676 7.1245 5.7806 2.3160 1.4365 3.0603 4.9400 5.6370 3.9333 6.6609 6.0572 2.8932 4.9897 6.6401 2.9535 3.5622 2.6940 2.8307 1.5504 1.9286 1.5509 2.3643 2.2596 2.4444 2.3889 2.6548 1.8913 1.8246 2.4479 1.3816 1.8122 1.5428 2.2590 1.3760 1.3365 1.9268 1.8525 6.0881 2.2615 1.2101 1.4015 1.0804 1.0721 1.0413 1.0656 10.0896 5.5120 3.4168 1.0588 1.0376 1.0661 1.0910 1.0954 1.1001 1.0999 1.0960 1.0746 1.0753 0.0064 0.0101 0.0214 0.0792 0.0730 0.0440 0.0435 0.1145 0.2601 0.4101 0.3212 0.6587 0.6646 0.4998 0.9126 1.3133 0.7700 0.9583 0.8688 0.9431 0.5661 0.7439 0.6243 1.0169 1.0537 1.3223 1.3778 1.6897 1.2202 1.2823 1.7909 1.1460 1.6311 1.4280 2.1849 1.4113 1.3970 2.0797 2.0030 6.6389 2.5766 1.4069 1.6486 1.3456 1.3674 1.3405 1.3810 15.5320 8.6520 5.4840 5.5556 5.4587 5.6455 5.8933 5.9825 6.1687 6.1835 6.1675 7.6606 7.7017 0.9072 1.8790 1.3720 3.8019 5.0739 0.8160 1.5491 3.1442 6.2319 16.7342 1.5969 24.9581 0.4735 2.7275 19.2942 8.4949 9.9114 8.2435 22.0940 17.6138 25.7285 1.4525 177.8946 25.1474 11.0321 9.2322 7.0462 3.7908 8.8876 6.5005 24.4144 93.2375 38.8711 47.9616 102.9532 11.2955 15.7991 93.7508 164.6115 322.4723 0.0704 13.1933 24.0203 24.3298 1.3663 13.5785 8.0582 89.0096 374.7731 391.3126 22.0061 20.1235 8.1637 2.7093 13.3612 36.7320 23.8736 15.6347 59.0442 54.9778 8 8 8 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