Gaussian 09 GINC-KIMIK2030 CBGUSER 000248241 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.17709999999994 0 1 AuxInfo=1/0/N:11,9,10,8,7,6,5,3,4,2,1/E:(2,3)(8,9)/CRV:5.2,6.1,7.1,11.3/rA:18S3SOOO1O1N2CCCCHHHHHHH/rB:;s1;s1;s1;s2;s2;s7;s3s8;s4s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7966.inp" -scrdir="/scratch/" chk=000248241.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 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 (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 1 1 1 2 2 3 4 7 8 8 8 9 9 10 10 11 11 11 3 4 5 6 7 9 10 8 9 10 11 12 13 14 15 16 17 18 1.6713 1.6613 1.4639 1.4386 1.5156 1.4345 1.4363 1.4452 1.559 1.5592 1.5389 1.1073 1.1081 1.1083 1.1051 1.0936 1.0993 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 6 1 1 2 7 7 7 9 9 10 3 3 3 8 8 12 4 4 4 8 8 14 8 8 8 16 16 17 1 1 1 2 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 5 7 9 10 8 9 10 11 10 11 11 8 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 95.9187 107.5881 109.3744 128.5373 119.7146 121.1105 140.9228 112.8347 107.5498 109.6919 109.4403 108.5751 108.6723 113.4868 102.674 106.7641 111.9394 112.5483 108.8259 114.5222 103.8497 105.1983 111.0807 111.3424 110.4655 112.5428 110.6814 111.2121 107.9224 108.0137 106.1974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 3 5 6 1 1 1 1 1 1 2 2 2 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 1 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 9 9 9 10 10 10 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 10 10 8 8 12 13 8 14 15 9 10 11 3 12 13 3 12 13 3 12 13 4 14 15 4 14 15 4 14 15 16 17 18 16 17 18 16 17 18 61.1917 -51.3115 -38.6554 72.3516 26.2165 -26.6123 -147.6278 97.9678 -13.0945 -134.4034 109.4838 -0.9685 119.8235 -122.1535 85.405 -158.9413 -35.9902 -34.3026 81.3511 -155.6978 -152.7777 -37.124 85.8271 -67.8428 49.4047 172.973 55.0622 172.3097 -64.122 173.4769 -69.2757 54.2927 -173.5375 -52.6848 65.1125 62.7447 -176.4026 -58.6053 -56.2146 64.6381 -177.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 108 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 18 18 18 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= 3916 NPrTT= 19165 LenC2= 3688 LenP2D= 12419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.60D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00285 0.01070 0.01180 0.01518 0.04039 0.04760 0.05051 0.05417 0.05474 0.05743 0.05877 0.06108 0.06554 0.08626 0.10193 0.10796 0.11490 0.11954 0.12457 0.14358 0.15893 0.15958 0.16108 0.16190 0.17183 0.18282 0.20151 0.22730 0.25500 0.27091 0.27783 0.28971 0.30139 0.32690 0.32969 0.33275 0.33615 0.33833 0.34026 0.34435 0.34579 0.38586 0.39213 0.44756 0.62849 0.75193 0.93418 RFO step: Lambda=-6.66320776D-06. 1 2 3 0.00258269 0.00000451 0.00000000 0.00003578 0.00003557 0.00003557 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.58822 3.58379 3.02523 3.12114 3.15543 2.78806 2.79213 2.81340 2.96995 2.94450 2.93922 2.08190 2.09474 2.08524 2.09047 2.08689 2.08633 2.08528 1.62673 1.89684 1.74990 2.03394 1.91034 1.96412 2.15304 1.94013 1.85434 1.92877 1.90343 1.92400 1.91167 1.89631 1.84462 1.92764 1.94769 1.93202 1.91373 1.97229 1.80634 1.93330 1.91762 1.91840 1.91265 1.89680 1.93599 1.93317 1.90055 1.89161 1.90489 0.72663 -1.05295 0.50417 2.41779 -0.00790 -1.43152 2.75928 0.69072 -1.25862 2.95122 0.90273 0.97462 3.04323 -1.16761 2.75278 -1.50341 0.63322 0.71397 2.74096 -1.40559 -1.38544 0.64155 2.77819 -1.45981 0.54777 2.65385 0.63283 2.64041 -1.53669 2.73981 -1.53580 0.57029 3.10419 -1.09012 1.02800 0.95259 3.04146 -1.12360 -1.14185 0.94702 3.06514 -0.00096 0.00047 -0.00075 0.00035 0.00043 -0.00009 -0.00034 0.00042 0.00014 -0.00002 0.00017 -0.00009 -0.00008 0.00000 0.00012 0.00001 -0.00003 -0.00004 -0.00006 -0.00003 0.00022 -0.00004 0.00032 -0.00010 0.00004 0.00018 0.00020 -0.00028 -0.00017 0.00019 -0.00013 0.00002 -0.00002 -0.00006 0.00008 0.00000 -0.00002 0.00015 0.00005 0.00002 -0.00007 -0.00011 -0.00003 0.00001 -0.00010 -0.00005 0.00006 0.00002 0.00007 0.00004 -0.00016 -0.00002 -0.00004 0.00005 -0.00004 -0.00014 -0.00007 0.00001 -0.00002 -0.00002 0.00011 0.00013 -0.00006 0.00009 0.00012 0.00015 -0.00016 -0.00012 -0.00009 -0.00001 0.00002 0.00005 -0.00019 -0.00008 -0.00023 0.00005 0.00016 0.00000 0.00010 0.00020 0.00005 0.00005 0.00007 0.00006 -0.00012 -0.00010 -0.00011 0.00005 0.00007 0.00006 -0.00290 0.00093 -0.00056 -0.00017 -0.00055 -0.00046 -0.00093 0.00067 0.00019 0.00010 0.00043 0.00000 0.00003 0.00026 -0.00002 0.00009 -0.00022 0.00000 0.00020 -0.00097 0.00235 -0.00004 0.00127 -0.00130 -0.00056 0.00032 0.00024 -0.00105 -0.00020 0.00072 -0.00009 -0.00040 -0.00038 0.00144 -0.00161 -0.00074 0.00172 0.00089 0.00040 -0.00001 -0.00033 -0.00058 -0.00035 -0.00064 -0.00033 -0.00003 0.00021 0.00021 0.00058 0.00147 -0.00098 -0.00158 -0.00226 0.00193 0.00082 0.00313 0.00055 0.00027 -0.00003 0.00016 -0.00102 -0.00090 -0.00140 -0.00229 -0.00392 -0.00336 -0.00268 -0.00431 -0.00375 -0.00289 -0.00452 -0.00396 0.00190 0.00272 0.00171 0.00232 0.00313 0.00213 0.00303 0.00385 0.00284 -0.00034 -0.00068 -0.00019 -0.00050 -0.00085 -0.00036 -0.00064 -0.00099 -0.00050 -0.00321 0.00259 -0.00021 0.00073 0.00026 -0.00020 -0.00025 0.00079 0.00036 -0.00032 0.00030 -0.00023 -0.00030 -0.00012 0.00046 0.00002 0.00008 -0.00018 0.00024 0.00071 0.00072 -0.00039 0.00147 -0.00088 -0.00046 0.00084 0.00139 -0.00056 -0.00031 0.00028 -0.00165 0.00076 0.00003 -0.00189 0.00163 -0.00049 -0.00005 0.00056 0.00117 0.00048 -0.00051 -0.00068 -0.00099 0.00054 -0.00038 -0.00031 0.00008 0.00000 0.00008 -0.00165 -0.00260 0.00096 0.00183 -0.00374 0.00105 -0.00127 -0.00024 -0.00012 -0.00051 -0.00022 0.00255 0.00347 0.00201 0.00159 0.00302 0.00375 -0.00041 0.00102 0.00175 0.00165 0.00308 0.00380 -0.00167 -0.00021 -0.00219 -0.00005 0.00141 -0.00057 -0.00091 0.00055 -0.00143 0.00216 0.00238 0.00201 0.00129 0.00151 0.00114 0.00254 0.00275 0.00238 -0.00611 0.00352 -0.00077 0.00055 -0.00028 -0.00068 -0.00120 0.00146 0.00057 -0.00021 0.00073 -0.00023 -0.00027 0.00015 0.00044 0.00011 -0.00014 -0.00018 0.00062 -0.00027 0.00304 -0.00043 0.00282 -0.00209 -0.00101 0.00113 0.00164 -0.00158 -0.00043 0.00097 -0.00177 0.00043 -0.00036 -0.00048 -0.00004 -0.00121 0.00168 0.00153 0.00155 0.00043 -0.00089 -0.00124 -0.00134 -0.00009 -0.00071 -0.00033 0.00029 0.00021 0.00066 -0.00019 -0.00361 -0.00066 -0.00043 -0.00181 0.00178 0.00180 0.00026 0.00008 -0.00059 -0.00009 0.00152 0.00260 0.00060 -0.00069 -0.00089 0.00038 -0.00309 -0.00330 -0.00203 -0.00124 -0.00144 -0.00018 0.00024 0.00251 -0.00050 0.00228 0.00455 0.00154 0.00212 0.00439 0.00139 0.00183 0.00171 0.00183 0.00081 0.00069 0.00081 0.00185 0.00172 0.00185 3.58211 3.58731 3.02446 3.12169 3.15514 2.78738 2.79092 2.81487 2.97052 2.94429 2.93995 2.08167 2.09447 2.08538 2.09091 2.08700 2.08619 2.08510 1.62735 1.89657 1.75294 2.03352 1.91315 1.96203 2.15203 1.94125 1.85598 1.92719 1.90301 1.92498 1.90990 1.89674 1.84426 1.92717 1.94765 1.93081 1.91541 1.97382 1.80789 1.93374 1.91673 1.91716 1.91131 1.89670 1.93528 1.93284 1.90085 1.89182 1.90555 0.72645 -1.05656 0.50350 2.41736 -0.00972 -1.42974 2.76108 0.69098 -1.25855 2.95063 0.90264 0.97613 3.04583 -1.16701 2.75209 -1.50430 0.63360 0.71087 2.73767 -1.40762 -1.38669 0.64011 2.77801 -1.45958 0.55028 2.65335 0.63510 2.64496 -1.53515 2.74193 -1.53140 0.57167 3.10603 -1.08842 1.02983 0.95341 3.04215 -1.12279 -1.14000 0.94874 3.06699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000958 0.000191 0.008785 0.002582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.184676e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 4 7 8 8 8 9 9 10 10 11 11 11 3 4 5 6 7 9 10 8 9 10 11 12 13 14 15 16 17 18 1.8988 1.8965 1.6009 1.6516 1.6698 1.4754 1.4775 1.4888 1.5716 1.5582 1.5554 1.1017 1.1085 1.1035 1.1062 1.1043 1.104 1.1035 -DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0 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 3 3 4 6 1 1 2 7 7 7 9 9 10 3 3 3 8 8 12 4 4 4 8 8 14 8 8 8 16 16 17 1 1 1 2 3 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 5 5 7 9 10 8 9 10 11 10 11 11 8 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 93.2049 108.6808 100.2617 116.5364 109.4543 112.5359 123.3601 111.161 106.2457 110.5104 109.0587 110.2373 109.5307 108.6503 105.689 110.4458 111.5943 110.6967 109.6487 113.0038 103.4954 110.7702 109.8717 109.9165 109.5866 108.6785 110.9243 110.7627 108.8938 108.3811 109.1423 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 4 5 3 5 6 1 1 1 1 1 1 2 2 2 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 1 1 1 1 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 7 9 9 9 10 10 10 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 10 10 8 8 12 13 8 14 15 9 10 11 3 12 13 3 12 13 3 12 13 4 14 15 4 14 15 4 14 15 16 17 18 16 17 18 16 17 41.6331 -60.3298 28.8865 138.5289 -0.4527 -82.0199 158.0949 39.5753 -72.1139 169.0925 51.7225 55.8414 174.364 -66.8989 157.7224 -86.1392 36.2808 40.9074 157.0457 -80.5343 -79.38 36.7584 159.1784 -83.6411 31.3848 152.0545 36.2582 151.2842 -88.0461 156.9793 -87.9947 32.675 177.8571 -62.4594 58.9001 54.5795 174.263 -64.3775 -65.4233 54.2602 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.17709999999994 AuxInfo=1/0/N:11,9,10,8,7,6,5,3,4,2,1/E:(2,3)(8,9)/CRV:5.2,6.1,7.1,11.3/rA:18S3SOOO1O1N2CCCCHHHHHHH/rB:;s1;s1;s1;s2;s2;s7;s3s8;s4s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.470072 0.000000 1.671284 3.743144 0.000000 1.661260 3.894962 2.474990 0.000000 1.463913 2.321244 2.532751 2.552718 0.000000 3.909840 1.438580 3.854834 4.772121 2.777160 0.000000 3.161163 1.515603 3.235494 2.993600 2.597451 2.661456 0.000000 2.959554 2.790386 2.504141 2.520485 3.078118 3.569913 1.445176 0.000000 2.688430 3.262513 1.434485 2.969781 3.050385 3.431443 2.503526 1.558987 0.000000 2.699706 3.754347 2.777990 1.436290 3.276594 4.731325 2.424543 1.559165 2.545474 0.000000 4.468462 3.787755 3.760503 3.824999 4.583912 4.497450 2.440431 1.538941 2.515410 2.517088 0.000000 3.493124 4.315992 1.995187 3.579927 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0.02793 -0.08353 0.01287 -0.00266 0.05392 0.08810 -0.06731 -0.02633 -0.07226 -0.00556 -0.07414 -0.01080 0.03953 -0.03338 -0.00802 -0.08840 -0.01948 0.04631 -0.00955 -0.01443 -0.07182 -0.06111 -0.05940 -0.06974 0.03524 0.09666 0.07469 -0.02226 0.04265 -0.06562 0.08187 -0.02201 0.07858 0.16383 0.03416 0.09551 0.07852 -0.16535 0.20141 0.01903 -0.27047 0.15943 0.01577 -0.22286 0.83986 -0.80386 0.12946 -0.36040 -0.00541 0.69311 0.17945 0.09354 0.02879 0.03764 -0.01086 -0.00727 0.00194 0.00355 -0.00465 0.00176 0.00578 0.03262 0.00629 0.02192 0.00052 0.00881 0.00469 0.00353 -0.00374 0.00174 -0.00077 0.00131 0.00574 0.00149 0.00008 0.00000 -0.00009 0.00027 -0.00026 0.00000 0.00006 -0.00031 0.00136 -0.00013 0.00341 0.00103 -0.00010 0.00031 -0.00019 0.00017 0.00047 -0.00008 0.00002 -0.00470 -0.00065 0.00514 -0.00129 -0.00428 -0.00462 0.00564 0.00706 0.02440 -0.00545 0.01340 0.00865 -0.00613 -0.01196 -0.01292 -0.02205 -0.03995 -0.01124 -0.08175 -0.04342 -0.05488 -0.00091 -0.08929 0.09269 -0.08983 -0.02551 0.00121 -0.05641 -0.02692 -0.01744 -0.01424 0.03192 0.02484 0.11377 -0.07049 0.11443 0.08902 -0.26313 0.36578 -0.47268 -0.81450 0.13297 -0.60824 0.04934 0.76769 -0.45352 -0.62120 0.88207 -1.43427 0.16898 -0.22917 0.64618 0.57906 -0.42783 -0.44032 -0.59823 0.71546 -0.34144 -0.39121 -0.00326 -0.49872 -0.13946 -0.12501 -0.19491 0.13634 -0.06406 -0.03663 -0.31701 -0.61930 -0.17009 -0.51057 -0.11394 0.26462 0.27844 -0.31165 -0.08152 -0.15611 0.15582 -0.02930 -0.15621 -0.34119 0.63513 -0.38704 -1.01060 0.86525 -0.76894 0.08062 0.59701 -0.08475 -0.05722 0.40597 -1.57856 1.54368 -0.44582 1.06870 0.53185 -0.65544 0.03046 -0.16848 0.14800 -0.06862 -0.13456 0.00175 0.00544 -0.00981 0.01845 -0.02297 -0.04719 -0.08585 -0.01248 -0.08312 0.04613 -0.05320 -0.12079 0.00296 0.02111 -0.02823 0.00800 0.00413 -0.01657 -0.00364 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74134 1.22688 0.98249 1.00122 1.23755 0.60062 1.80565 1.79270 1.78978 0.20800 0.21069 0.21122 0.81033 0.63589 0.59940 0.43467 0.27901 0.24856 0.74125 1.22702 0.98084 1.00392 1.18802 0.74756 1.79543 1.79451 1.80274 0.21103 0.21087 0.20906 0.66547 0.65690 0.76637 0.49106 0.24406 0.33033 1.13241 0.85925 0.94758 0.92278 1.10771 1.22182 1.10173 0.35500 0.43376 0.37056 1.13239 0.85927 0.94656 0.92059 1.18658 1.02505 1.22468 0.43135 0.26666 0.46005 1.13253 0.85906 0.95813 1.00960 1.11896 1.12522 1.16778 0.37690 0.39801 0.47245 1.13257 0.85902 0.96725 0.99982 1.09045 1.12424 1.17739 0.44261 0.39076 0.36019 1.15962 0.83038 0.86038 0.87107 0.94196 0.93008 1.12410 0.34789 0.00067 0.43410 1.17437 0.81404 0.73528 0.49928 0.85713 0.84960 0.85742 0.09106 0.02384 0.04183 1.17440 0.81409 0.74590 0.61916 0.76316 0.91593 0.91659 0.10976 0.18985 0.09829 1.17443 0.81412 0.75175 0.59394 0.81123 0.80579 0.96690 0.09251 0.06522 0.16870 1.17421 0.81428 0.72578 0.70765 0.90798 0.87356 0.94286 0.17931 0.14741 0.23679 0.51112 0.24461 0.50901 0.22439 0.50741 0.23604 0.51242 0.26663 0.51270 0.26733 0.50820 0.24244 0.51050 0.25034 0.3826 4.8855 0.6249 4.9402 -80.2535 -80.0647 -80.9259 -5.8415 0.0506 3.6837 0.1612 0.3500 -0.5112 -5.8415 0.0506 3.6837 2.3486 76.5580 16.6924 13.2954 14.3616 3.1904 -2.7450 21.1919 -2.3863 -5.7815 -957.9634 -984.9523 -374.9661 -63.2678 17.5120 -59.5166 -5.0079 7.4667 -16.6888 -327.6321 -245.0423 -219.0388 12.2611 25.2101 -17.3339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.17709999999994 AuxInfo=1/0/N:11,9,10,8,7,6,5,3,4,2,1/E:(2,3)(8,9)/CRV:5.2,6.1,7.1,11.3/rA:18S3SOOO1O1N2CCCCHHHHHHH/rB:;s1;s1;s1;s2;s2;s7;s3s8;s4s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.631368 0.000000 1.898804 4.711352 0.000000 1.896461 4.665500 2.757655 0.000000 1.600882 5.760841 2.848775 2.690926 0.000000 5.890935 1.651637 4.540018 5.410860 6.036422 0.000000 4.398107 1.669780 3.759612 3.158346 4.806165 2.824946 0.000000 3.390686 2.781853 2.475841 2.531866 4.179155 3.234865 1.488789 0.000000 2.765550 3.262587 1.475377 2.795373 3.251705 3.170198 2.525038 1.571630 0.000000 2.815585 4.051851 2.743202 1.477529 3.888015 4.761492 2.437683 1.558161 2.548955 0.000000 4.477534 3.344705 3.161617 3.836686 5.490719 3.377538 2.501667 1.555367 2.565211 2.543119 0.000000 3.693461 3.246144 2.066289 3.892740 4.080171 2.597948 3.017998 2.226706 1.101696 3.489460 2.666353 0.000000 2.764531 3.225551 2.132621 2.748171 2.689545 3.350632 2.633611 2.220401 1.108489 2.975513 3.505839 1.806587 0.000000 3.737852 4.129189 3.836614 2.040019 4.669462 5.141162 2.471574 2.194166 3.460144 1.103459 3.022840 4.353758 3.749607 0.000000 2.938720 4.898351 2.758452 2.136841 4.324652 5.390536 3.358695 2.196807 3.029306 1.106232 2.586653 3.846000 3.688404 1.805489 0.000000 4.243640 4.330707 2.805126 3.997498 5.440748 4.133230 3.444210 2.176900 2.737950 2.806725 1.104333 2.796374 3.812530 3.502503 2.444244 0.000000 5.144440 3.729157 4.079485 4.198653 6.234708 4.057130 2.790225 2.205583 3.532779 2.748556 1.104038 3.742016 4.376921 2.849541 2.717741 1.796680 0.000000 5.212253 3.001038 3.682426 4.690451 6.041513 2.624526 2.759462 2.203112 2.850302 3.511573 1.103481 2.535182 3.733316 3.957457 3.664559 1.790466 1.798767 0.000000 1.5690442 0.4827362 0.4638113 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= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19165 LenC2= 3599 LenP2D= 11997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.83D-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= 18 MxSgA2= 18. 1 Closed 1 0 1 -1306.77439958445 -1306.60893845248 0.165461131974 -1306.52630659106 0.082631861412 -1306.42573788848 0.100568702583 -1307.24937680985 -0.823638921368 -1307.22010179898 0.029275010872 -1307.28184060455 -0.061738805570 -1307.30753378402 -0.025693179478 -1307.30847948075 -0.000945696728 -1307.30850196304 -0.000022482288 -1307.30850508742 -0.000003124380 -1307.30850688800 -0.000001800576 -1307.30850547540 0.000001412599 -1307.30850704202 -0.000001566621 -1307.30850705391 -0.000000011890 -1307.30850725034 -0.000000196429 -1307.30850725688 -0.000000006539 -1307.30850725790 -0.000000001028 -1307.30850725797 -0.000000000070 -1307.30850725801 -0.000000000036 -1307.30850726 20 1.305249867984e+03 -5.002077789256e+03 1.433946047552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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. 1.50539097e-01 1.92211813e+00 2.45847895e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 0.149576424 0.004361149 0.023838801 -0.039287651 0.003394066 -0.193441394 0.020392775 0.013719791 0.055928767 0.018472758 0.031485360 -0.046901497 -0.094948711 -0.106088244 -0.040376552 -0.018100646 -0.103489589 0.186972321 0.018916590 0.103906006 -0.012690947 0.003216683 0.006568335 0.013833103 -0.021770400 0.011276262 0.016901471 -0.015020633 0.021712796 -0.005858879 -0.007625191 0.001979432 -0.004984428 -0.003924304 0.000401069 -0.002410263 -0.004723695 0.004429762 -0.002319979 -0.003986738 0.002848032 0.006342787 -0.005020845 0.003298528 0.002332466 0.005975498 0.003867492 0.002936937 0.000068068 -0.000518331 -0.003942061 -0.002209984 -0.003151915 0.003839346 0.193441394 0.052817027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1307.43657403295 -1307.43665279490 -0.000078761948 -1307.43476891096 0.001883883938 -1307.43659276147 -0.001823850504 -1307.43580091125 0.000791850220 -1307.43680239464 -0.001001483396 -1307.43686604370 -0.000063649060 -1307.43694976761 -0.000083723910 -1307.43694975834 0.000000009270 -1307.43694922323 0.000000535115 -1307.43694954306 -0.000000319834 -1307.43694992047 -0.000000377402 -1307.43694997474 -0.000000054271 -1307.43694997647 -0.000000001729 -1307.43694997718 -0.000000000713 -1307.43694997721 -0.000000000026 -1307.43694997721 -0.000000000008 -1307.43694998 17 1.303076187163e+03 -4.812397182906e+03 1.340968091801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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. (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 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 -88.272433 -88.232425 -18.820371 -18.815023 -18.812076 -18.795914 -14.067076 -9.989956 -9.977441 -9.977147 -9.920079 -7.865044 -7.828939 -5.885273 -5.884314 -5.878857 -5.851077 -5.844726 -5.843294 -1.000636 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7.122060 7.234971 22.417714 22.544621 22.585924 22.614053 31.423020 41.349768 41.360185 41.412601 41.507130 191.319726 191.443636 121.097010 121.096718 29.118532 29.118334 29.118227 29.119908 22.045808 15.959499 15.957872 15.958055 15.956112 18.404260 18.398555 17.467993 17.472577 17.477898 17.459495 17.472161 17.471438 2.521586 2.539480 2.697997 2.693161 2.235859 1.957587 2.420587 1.641547 1.985859 2.515061 1.810130 1.777064 1.833436 1.400064 1.828664 1.732387 1.687828 1.625546 1.738025 1.641546 1.513770 1.929551 2.107970 1.474539 2.144740 2.222376 2.255524 2.258597 2.401734 2.341846 2.188980 2.244599 2.405506 2.913554 3.231873 2.889166 2.819623 2.639757 1.892996 2.257574 1.477985 1.262485 1.550003 1.235517 1.505749 1.549608 1.478735 1.442342 1.406781 1.395531 1.855695 1.309424 1.604808 2.328319 1.607261 2.022124 2.236238 2.112902 2.203576 2.224208 2.352079 2.230520 2.431763 2.716759 2.458685 2.302385 2.597716 2.488716 2.426698 2.279028 2.334319 2.246136 2.469325 2.392082 2.567562 2.487979 2.560098 2.453328 2.598251 2.550234 2.827910 2.701511 2.693835 2.870689 2.848024 3.007380 3.060617 3.177196 3.044268 3.212055 2.711166 2.881030 2.691728 2.838234 2.876527 3.684671 3.028703 4.028313 4.584163 4.065244 4.868148 5.266797 13.817921 13.818400 13.837741 13.857915 13.883999 13.887009 29.601001 29.625638 57.416128 57.397661 57.399629 57.375704 80.070898 105.860295 105.858691 105.849396 105.842461 494.987128 495.164007 1.303076187163D+03 PT2022.100S 2018-01-27T19:33:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O N C C C C H H H H H H H 1.183988 0.933544 -0.452609 -0.453183 -0.618650 -0.544309 -0.500258 0.056147 -0.347121 -0.244591 -0.709826 0.244273 0.266596 0.256548 0.220957 0.219964 0.249364 0.239167 0.00000 -18.79591 -14.06708 -9.98996 -9.97744 -9.97715 -9.92008 -7.86504 -7.82894 -5.88527 -5.88431 -5.87886 -5.85108 -5.84473 -5.84329 -1.00064 -0.95195 -0.93980 -0.93035 -0.86210 -0.75150 -0.67398 -0.64383 -0.64011 -0.59910 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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|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 -88.27243 -88.23243 -18.82037 -18.81502 -18.81208 -18.79591 -14.06708 -9.98996 -9.97744 -9.97715 -9.92008 -7.86504 -7.82894 -5.88527 -5.88431 -5.87886 -5.85108 -5.84473 -5.84329 -1.00064 -0.95195 -0.93980 -0.93035 -0.86210 -0.75150 -0.67398 -0.64383 -0.64011 -0.59910 -0.51343 -0.48635 -0.47187 -0.46443 -0.44013 -0.41170 -0.40643 -0.39612 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6PZ 7 N 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74141 1.22676 0.98451 1.00054 1.21951 0.74142 1.79612 1.79641 1.79067 0.21093 0.20929 0.21146 0.66288 0.68866 0.59516 0.54836 0.22689 0.39298 0.74130 1.22697 0.98168 1.00449 1.18108 0.76454 1.79642 1.79775 1.79370 0.21047 0.21054 0.20990 0.68050 0.69166 0.65627 0.45183 0.57269 0.25009 1.13272 0.85900 0.97136 0.94947 0.94815 1.22378 1.12670 0.27417 0.46883 0.44313 1.13272 0.85899 0.97363 0.94007 1.08380 1.17041 1.04512 0.36228 0.40429 0.41177 1.13289 0.85884 0.98900 1.02042 1.20614 0.90658 1.13744 0.48746 0.29073 0.46968 1.13289 0.85894 0.98313 1.02145 1.20669 1.12649 0.90433 0.50561 0.48566 0.31953 1.16023 0.82985 0.90582 0.95893 0.85715 0.84992 1.06049 0.16232 0.27949 0.37165 1.17449 0.81393 0.74664 0.46029 0.82999 0.85093 0.84802 0.00537 -0.02517 0.04415 1.17443 0.81413 0.74195 0.66781 0.74333 0.91244 0.92494 0.07897 0.16263 0.20743 1.17443 0.81411 0.74554 0.64574 0.80300 0.82463 0.95315 0.10072 0.12125 0.20600 1.17423 0.81432 0.72418 0.71962 0.92846 0.86147 0.92227 0.21961 0.14349 0.20229 0.50609 0.20171 0.50552 0.22024 0.50604 0.22582 0.51128 0.25638 0.50611 0.24769 0.50829 0.25925 0.50602 0.23836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O N C C C C H H H H H H H 0.956029 0.778105 -0.397315 -0.383092 -0.499181 -0.544714 -0.435836 0.251364 -0.428051 -0.388567 -0.709931 0.292201 0.274239 0.268135 0.232340 0.246206 0.232452 0.255616 0.00000 -1.79443669e-01 1.44730741e+00 -3.88067601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4561 3.6787 -0.9864 3.8358 -80.9089 -76.7232 -85.9078 4.7516 5.3436 -0.8917 0.2711 4.4568 -4.7278 4.7516 5.3436 -0.8917 31.5027 -23.0794 -21.2187 -10.8765 8.3995 -25.6731 8.9709 -8.8745 -11.3043 -5.9025 -2102.6005 -535.5083 -442.2201 47.7327 84.7169 34.4745 15.4590 11.1775 10.4560 -469.7813 -475.1401 -158.9751 27.9811 -0.7315 -8.8980 0 -1307.43695 8.369E-9 3.199E-4 0.2015313,3.3135039,-3.5150352,3.5326641,3.9728378,-0.6629302 C01 [X(C4H7N1O4S2)] -0.1794437 1.4473074 -0.3880676 @ -0.000371890 -0.000588674 0.000974598 -0.000332587 -0.000218596 -0.000220901 0.000614936 -0.000411769 -0.000798052 -0.000446261 0.000400317 -0.000360623 0.000019476 0.000759046 0.000125263 -0.000045665 0.000040141 0.000327908 -0.000178071 0.000279166 -0.000349636 0.000343462 -0.000555773 0.000039973 0.000076307 0.000250911 0.000301141 0.000400438 -0.000479931 0.000113474 -0.000214991 0.000334317 -0.000133694 0.000088973 -0.000103663 -0.000036649 0.000072353 0.000103898 -0.000002695 -0.000046536 0.000158286 0.000050266 -0.000051146 0.000158310 0.000033230 0.000000267 -0.000011589 0.000014437 0.000024855 -0.000078076 -0.000048325 0.000046081 -0.000036320 -0.000029717 190.17709999999994 AuxInfo=1/0/N:11,9,10,8,7,6,5,3,4,2,1/E:(2,3)(8,9)/CRV:5.2,6.1,7.1,11.3/rA:18S3SOOO1O1N2CCCCHHHHHHH/rB:;s1;s1;s1;s2;s2;s7;s3s8;s4s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000248241 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H7NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.17709999999994 0 1 AuxInfo=1/0/N:11,9,10,8,7,6,5,3,4,2,1/E:(2,3)(8,9)/CRV:5.2,6.1,7.1,11.3/rA:18S3SOOO1O1N2CCCCHHHHHHH/rB:;s1;s1;s1;s2;s2;s7;s3s8;s4s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8896.inp" -scrdir="/scratch/" chk=000248241-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 000248241 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 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 (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| 0.001002 0.000320 0.022164 0.007625 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.157572e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.9159556045 140 316 140 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.17709999999994 AuxInfo=1/0/N:11,9,10,8,7,6,5,3,4,2,1/E:(2,3)(8,9)/CRV:5.2,6.1,7.1,11.3/rA:18S3SOOO1O1N2CCCCHHHHHHH/rB:;s1;s1;s1;s2;s2;s7;s3s8;s4s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.631368 0.000000 1.898804 4.711352 0.000000 1.896461 4.665501 2.757655 0.000000 1.600881 5.760842 2.848775 2.690926 0.000000 5.890935 1.651637 4.540018 5.410860 6.036422 0.000000 4.398108 1.669780 3.759612 3.158346 4.806166 2.824946 0.000000 3.390686 2.781853 2.475840 2.531866 4.179154 3.234864 1.488789 0.000000 2.765550 3.262587 1.475376 2.795373 3.251705 3.170199 2.525038 1.571629 0.000000 2.815585 4.051851 2.743202 1.477529 3.888014 4.761492 2.437684 1.558161 2.548954 0.000000 4.477534 3.344706 3.161617 3.836686 5.490719 3.377538 2.501667 1.555367 2.565210 2.543118 0.000000 3.693461 3.246144 2.066288 3.892741 4.080170 2.597948 3.017998 2.226706 1.101696 3.489459 2.666353 0.000000 2.764531 3.225552 2.132621 2.748172 2.689545 3.350631 2.633611 2.220401 1.108489 2.975513 3.505839 1.806586 0.000000 3.737852 4.129190 3.836613 2.040019 4.669462 5.141162 2.471574 2.194166 3.460143 1.103459 3.022839 4.353757 3.749607 0.000000 2.938721 4.898352 2.758451 2.136842 4.324652 5.390536 3.358696 2.196808 3.029306 1.106232 2.586653 3.846000 3.688404 1.805489 0.000000 4.243640 4.330707 2.805126 3.997499 5.440748 4.133230 3.444210 2.176901 2.737949 2.806726 1.104334 2.796375 3.812530 3.502503 2.444244 0.000000 5.144441 3.729158 4.079485 4.198654 6.234708 4.057130 2.790226 2.205584 3.532780 2.748556 1.104039 3.742016 4.376921 2.849541 2.717741 1.796680 0.000000 5.212253 3.001038 3.682425 4.690451 6.041513 2.624525 2.759461 2.203112 2.850302 3.511573 1.103482 2.535182 3.733315 3.957456 3.664559 1.790466 1.798767 0.000000 C4H7NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.17709999999994 AuxInfo=1/0/N:11,9,10,8,7,6,5,3,4,2,1/E:(2,3)(8,9)/CRV:5.2,6.1,7.1,11.3/rA:18S3SOOO1O1N2CCCCHHHHHHH/rB:;s1;s1;s1;s2;s2;s7;s3s8;s4s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.5690443 0.4827361 0.4638113 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= 3916 NPrTT= 19165 LenC2= 3599 LenP2D= 11997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.83D-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= 138 139 139 139 139 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1306.74512745121 -1306.77774018093 -0.032612729727 -1302.84597304751 3.931767133420 -1306.76591101293 -3.919937965414 -1306.59766105582 0.168249957108 -1307.36615879380 -0.768497737983 -1307.38078708060 -0.014628286801 -1307.42617977567 -0.045392695073 -1307.43547273001 -0.009292954334 -1307.43542905597 0.000043674042 -1307.43608590305 -0.000656847085 -1307.43659184499 -0.000505941944 -1307.43692513077 -0.000333285778 -1307.43694323110 -0.000018100332 -1307.43695246696 -0.000009235853 -1307.43692367825 0.000028788705 -1307.43692174125 0.000001937002 -1307.43692370485 -0.000001963604 -1307.43692378882 -0.000000083965 -1307.43692392732 -0.000000138501 -1307.43692393671 -0.000000009385 -1307.43692393982 -0.000000003114 -1307.43692393998 -0.000000000164 -1307.43692394003 -0.000000000046 -1307.43692394004 -0.000000000007 -1307.43692394 25 1.303076085036e+03 -4.812396925812e+03 1.340967961232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120459. 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.96D-15 1.75D-09 XBig12= 5.31D+02 1.68D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.96D-15 1.75D-09 XBig12= 6.24D+02 5.13D+00. 54 vectors produced by pass 2 Test12= 7.96D-15 1.75D-09 XBig12= 2.52D+00 2.35D-01. 54 vectors produced by pass 3 Test12= 7.96D-15 1.75D-09 XBig12= 3.60D-03 1.41D-02. 47 vectors produced by pass 4 Test12= 7.96D-15 1.75D-09 XBig12= 1.22D-06 9.87D-05. 9 vectors produced by pass 5 Test12= 7.96D-15 1.75D-09 XBig12= 1.06D-10 1.04D-06. 3 vectors produced by pass 6 Test12= 7.96D-15 1.75D-09 XBig12= 1.75D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 275 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.707 2.398 96.335 -5.348 -4.159 87.049 317.426 43.097 281.179 -81.801 -62.088 279.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT577.700S 2018-01-27T19:36:18.000+01:00 -88.27244 -88.23243 -18.82037 -18.81503 -18.81207 -18.79591 -14.06707 -9.98996 -9.97744 -9.97715 -9.92009 -7.86505 -7.82894 -5.88528 -5.88432 -5.87886 -5.85108 -5.84473 -5.84330 -1.00064 -0.95194 -0.93980 -0.93035 -0.86210 -0.75150 -0.67398 -0.64383 -0.64011 -0.59910 -0.51343 -0.48635 -0.47187 -0.46443 -0.44013 -0.41171 -0.40644 -0.39612 -0.39063 -0.37708 -0.36967 -0.36816 -0.35710 -0.34919 -0.32555 -0.29061 -0.27972 -0.27202 -0.26556 -0.26464 -0.25443 -0.24040 -0.17233 -0.13436 -0.11615 -0.04630 -0.03664 -0.00758 0.03770 0.06491 0.09417 0.09604 0.11500 0.12060 0.13292 0.14490 0.16018 0.16279 0.16820 0.18276 0.23221 0.24015 0.26414 0.30200 0.30374 0.31462 0.32395 0.33875 0.35483 0.37301 0.38753 0.40185 0.42761 0.43818 0.44158 0.45881 0.47969 0.49495 0.50940 0.52115 0.52908 0.57382 0.58614 0.62870 0.64310 0.65010 0.67462 0.69197 0.70529 0.73431 0.76761 0.78571 0.81956 0.83484 0.87230 0.90116 0.92203 0.93826 0.96220 0.99947 1.07271 1.08375 1.11209 1.14812 1.18298 1.21148 1.23693 1.28205 1.36878 1.45164 1.53706 1.72254 4.97164 4.98739 4.99983 5.02501 5.05083 5.06895 7.12206 7.23500 22.41771 22.54462 22.58592 22.61405 31.42302 41.34977 41.36019 41.41260 41.50713 191.31972 191.44363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O N C C C C H H H H H H H 0.955992 0.778163 -0.397275 -0.383069 -0.499155 -0.544746 -0.435857 0.251392 -0.428207 -0.388595 -0.709934 0.292241 0.274277 0.268136 0.232353 0.246203 0.232451 0.255632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S O O O O N C C C C 0.955992 0.778163 -0.397275 -0.383069 -0.499155 -0.544746 -0.435857 0.251392 0.138311 0.111893 0.024352 0.00000 -1.87936228e-01 1.49130840e+00 1.35314089e-01 1.33706960e+02 2.39805710e+00 9.63354491e+01 -5.34844308e+00 -4.15944931e+00 8.70493653e+01 -16.4777 -0.0030 -0.0024 0.0023 2.0213 12.1982 33.7731 61.5447 120.8979 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 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 33.5048 61.4554 120.8858 135.5697 170.2039 183.0631 243.4941 255.3501 269.7087 302.1570 333.2054 344.7563 402.4220 423.3862 438.4601 464.1537 501.8659 510.5309 620.1189 680.0488 775.6393 838.5900 898.5009 904.1641 931.7629 946.8170 963.6885 971.8820 996.5697 1102.6858 1122.1173 1176.0385 1238.9626 1243.5033 1337.9296 1345.6722 1378.5006 1423.8698 1454.4804 1466.3035 1481.3114 2989.5935 2994.9229 3005.6457 3086.8835 3095.1982 3098.3553 3100.7326 9.8718 9.3309 8.8992 6.9894 6.5424 4.5536 3.1843 1.6519 4.9583 3.3833 2.2184 5.1960 5.5080 4.9973 5.5237 6.3421 6.8368 9.0563 6.4954 4.3394 3.6960 15.6451 5.5741 2.4469 3.5700 4.4689 2.9482 3.7938 1.7942 3.2658 2.1478 2.0493 1.1908 1.4306 1.1898 1.2193 1.1777 1.0770 1.0717 1.0528 1.0498 1.0343 1.0632 1.0597 1.1044 1.1009 1.1019 1.1014 0.0065 0.0208 0.0766 0.0757 0.1117 0.0899 0.1112 0.0635 0.2125 0.1820 0.1451 0.3639 0.5255 0.5278 0.6257 0.8050 1.0146 1.3907 1.4717 1.1824 1.3101 6.4823 2.6513 1.1786 1.8261 2.3604 1.6132 2.1113 1.0499 2.3396 1.5934 1.6699 1.0770 1.3033 1.2548 1.3009 1.3186 1.2865 1.3358 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