Gaussian 09 GINC-KIMIK2076 CBGUSER 000095840 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.17689999999988 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,8,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:24SO1O1O1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s5;s6;s7;s10;s11s12;s9;s14;s9;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23086.inp" -scrdir="/scratch/" chk=000095840.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 14 14 15 15 2 3 5 6 8 8 9 7 10 8 11 14 16 17 12 18 13 19 13 20 21 15 22 23 24 1.4468 1.4467 1.722 1.7421 1.2176 1.4354 1.4697 1.3947 1.3795 1.4762 1.3841 1.4937 1.0954 1.0956 1.3956 1.0837 1.3989 1.0846 1.4072 1.0869 1.0869 1.3378 1.0872 1.0844 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 5 1 1 8 1 1 7 6 6 8 4 4 5 5 5 5 14 14 16 6 6 12 7 7 13 10 10 13 11 11 12 9 9 15 14 14 23 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 6 5 6 6 8 9 9 7 10 10 8 11 11 5 7 7 14 16 17 16 17 17 12 18 18 13 19 19 13 20 20 12 21 21 15 22 22 23 24 24 123.4831 110.2581 108.2924 110.2781 108.3061 91.4301 114.8258 119.6093 125.5639 112.1169 125.1173 122.7658 114.0215 120.3401 125.6384 126.8961 125.4983 107.6055 108.7457 109.5957 109.8995 109.8451 112.1217 106.6012 117.1622 121.9411 120.8967 118.0061 121.6849 120.309 120.7874 119.7328 119.4797 120.9384 119.6261 119.4355 123.8945 117.6518 118.4449 120.4338 121.5307 118.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 3 3 6 6 2 2 3 3 5 5 1 1 9 9 1 1 1 8 8 8 1 1 10 10 1 1 7 7 6 6 11 11 6 6 8 8 5 5 16 16 17 17 6 6 18 18 7 7 19 19 10 10 20 20 9 9 22 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 8 9 8 9 8 9 7 10 7 10 7 10 4 7 4 7 14 16 17 14 16 17 8 11 8 11 12 18 12 18 4 5 4 5 13 19 13 19 15 22 15 22 15 22 13 20 13 20 12 21 12 21 11 21 11 21 23 24 23 24 -110.2318 70.1052 110.013 -69.6499 -0.1184 -179.7814 111.974 -68.046 -111.8564 68.1235 0.0706 -179.9495 -179.7719 0.1286 -0.1321 179.7684 90.424 -149.4867 -32.6533 -89.2 30.8893 147.7227 -0.0089 179.9975 -179.9894 0.017 -179.9981 0.0146 -0.0201 179.9925 179.8285 -0.0738 -0.1783 179.9194 -0.0016 179.9948 -179.9943 0.0021 -120.9985 60.0974 119.067 -59.8372 0.7341 -178.1701 0.0086 -179.9934 179.9961 -0.0059 -0.0094 -179.994 179.9941 0.0095 0.0059 179.9905 -179.9921 -0.0074 -179.482 0.6419 -0.586 179.5379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5839 LenP2D= 19530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.87D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00428 0.00805 0.01067 0.01444 0.01641 0.01795 0.01891 0.02039 0.02080 0.02086 0.02204 0.02243 0.02253 0.02933 0.03338 0.03871 0.05135 0.05783 0.06587 0.09274 0.10244 0.10618 0.11343 0.13773 0.15731 0.15926 0.15972 0.15994 0.16000 0.16003 0.16013 0.17636 0.18763 0.22005 0.22040 0.22616 0.22698 0.24253 0.24787 0.25109 0.25845 0.26567 0.33852 0.34086 0.34319 0.34870 0.35113 0.35172 0.35268 0.35452 0.35473 0.35510 0.35613 0.35699 0.38741 0.41270 0.42883 0.44701 0.46005 0.47353 0.48862 0.52095 0.58760 0.95106 0.97069 RFO step: Lambda=-4.33671373D-08. 1 2 3 0.00144887 0.00000181 0.00000000 0.00000130 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.06439 3.05992 3.60545 3.56765 2.38943 2.63468 2.78630 2.65397 2.64030 2.83803 2.66481 2.86030 2.09675 2.09213 2.68112 2.06691 2.67214 2.06855 2.67812 2.06864 2.06853 2.56051 2.07519 2.06906 2.07329 2.07609 1.90301 1.98457 1.95669 1.93487 1.53535 1.98484 2.08455 2.19281 1.92721 2.18382 2.17192 2.04228 2.06918 2.17163 2.16569 2.18368 1.93381 1.96839 1.82036 1.91686 1.93741 1.93190 1.88430 2.03159 2.13326 2.11833 2.07503 2.07487 2.13329 2.10731 2.08319 2.09269 2.11129 2.08717 2.08473 2.15545 2.02288 2.10471 2.11866 2.12480 2.03965 -1.96691 0.96829 1.98003 -1.36796 0.03002 2.96522 1.91770 -1.24644 -1.97182 1.14722 -0.00091 3.11814 3.09071 -0.04899 0.17053 -2.96916 1.07032 -3.10892 -1.09339 -2.30423 -0.20028 1.81524 -0.02700 3.12867 3.13696 0.00944 -3.12630 0.01722 -0.01033 3.13319 -3.08921 0.05046 0.03740 -3.10612 -0.00309 3.13760 -3.12948 0.01121 -2.23817 0.92173 2.00947 -1.11381 -0.08277 3.07713 0.00518 -3.13593 -3.13832 0.00376 -0.00151 3.14066 3.14102 0.00000 0.00041 3.14143 3.14151 -0.00066 -3.11424 0.04115 0.00822 -3.11958 0.00005 0.00002 -0.00003 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00006 -0.00063 -0.00060 -0.00009 0.00004 -0.00006 0.00006 0.00004 0.00003 -0.00004 -0.00003 0.00007 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00003 -0.00007 0.00055 -0.00018 -0.00045 0.00010 0.00008 0.00017 0.00024 0.00001 0.00010 0.00007 -0.00017 -0.00013 0.00009 0.00003 0.00001 0.00015 -0.00016 0.00002 0.00010 0.00021 -0.00009 -0.00009 -0.00013 0.00011 -0.00010 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 -0.00006 0.00009 -0.00003 -0.00007 0.00004 0.00003 -0.00111 0.00091 -0.00112 0.00090 -0.00120 0.00081 0.00136 0.00161 0.00118 0.00143 0.00074 0.00099 0.00117 0.00131 -0.00103 -0.00089 -0.00275 -0.00279 -0.00280 -0.00045 -0.00049 -0.00050 -0.00019 -0.00002 -0.00044 -0.00027 -0.00015 0.00011 0.00014 0.00040 -0.00060 -0.00074 -0.00079 -0.00093 0.00017 -0.00005 0.00036 0.00013 -0.00111 -0.00106 -0.00119 -0.00114 -0.00090 -0.00085 0.00008 0.00020 -0.00017 -0.00006 0.00004 -0.00009 0.00027 0.00014 -0.00017 -0.00004 -0.00028 -0.00015 0.00020 0.00012 0.00014 0.00006 0.00000 0.00003 0.00003 -0.00009 0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00009 0.00008 0.00009 0.00005 -0.00009 -0.00001 -0.00001 0.00008 0.00003 0.00005 -0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00007 -0.00008 0.00001 0.00008 -0.00004 -0.00012 0.00003 -0.00001 0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00005 0.00005 -0.00003 -0.00002 -0.00018 0.00029 -0.00018 0.00029 -0.00009 0.00038 0.00020 0.00016 0.00006 0.00003 0.00010 0.00006 -0.00006 0.00005 -0.00057 -0.00046 -0.00037 -0.00032 -0.00031 0.00016 0.00021 0.00021 -0.00010 0.00000 -0.00006 0.00003 0.00020 -0.00011 0.00016 -0.00015 0.00014 0.00003 0.00004 -0.00007 -0.00016 0.00006 -0.00006 0.00016 -0.00037 -0.00022 -0.00038 -0.00023 -0.00048 -0.00033 -0.00023 -0.00031 0.00008 0.00000 0.00009 0.00020 -0.00014 -0.00003 0.00011 0.00000 0.00019 0.00009 0.00006 0.00022 -0.00010 0.00006 0.00020 0.00009 -0.00060 -0.00069 -0.00004 0.00003 -0.00009 0.00005 0.00004 0.00003 -0.00007 0.00002 0.00003 -0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00015 0.00064 -0.00009 -0.00040 0.00001 0.00006 0.00015 0.00031 0.00004 0.00015 0.00006 -0.00020 -0.00016 0.00012 0.00004 0.00008 0.00007 -0.00015 0.00010 0.00005 0.00008 -0.00006 -0.00010 -0.00006 0.00012 -0.00010 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00000 0.00004 -0.00011 0.00008 0.00002 -0.00002 0.00000 0.00001 -0.00129 0.00120 -0.00129 0.00119 -0.00129 0.00120 0.00156 0.00177 0.00124 0.00146 0.00084 0.00105 0.00111 0.00136 -0.00159 -0.00135 -0.00311 -0.00310 -0.00311 -0.00029 -0.00028 -0.00029 -0.00029 -0.00002 -0.00050 -0.00023 0.00005 0.00000 0.00030 0.00025 -0.00047 -0.00071 -0.00075 -0.00100 0.00001 0.00001 0.00030 0.00030 -0.00148 -0.00128 -0.00157 -0.00137 -0.00138 -0.00118 -0.00014 -0.00011 -0.00009 -0.00006 0.00013 0.00011 0.00013 0.00011 -0.00006 -0.00004 -0.00009 -0.00007 0.00025 0.00033 0.00004 0.00012 3.06459 3.06001 3.60484 3.56697 2.38938 2.63471 2.78621 2.65402 2.64034 2.83806 2.66474 2.86032 2.09678 2.09210 2.68106 2.06692 2.67213 2.06855 2.67811 2.06863 2.06852 2.56051 2.07517 2.06905 2.07327 2.07593 1.90364 1.98448 1.95629 1.93489 1.53541 1.98500 2.08486 2.19285 1.92735 2.18388 2.17172 2.04212 2.06930 2.17167 2.16577 2.18375 1.93367 1.96848 1.82041 1.91695 1.93735 1.93180 1.88424 2.03171 2.13316 2.11831 2.07503 2.07485 2.13330 2.10731 2.08316 2.09271 2.11125 2.08717 2.08477 2.15534 2.02297 2.10473 2.11864 2.12481 2.03966 -1.96820 0.96948 1.97873 -1.36677 0.02874 2.96642 1.91926 -1.24467 -1.97058 1.14868 -0.00007 3.11919 3.09182 -0.04763 0.16894 -2.97051 1.06720 -3.11202 -1.09650 -2.30452 -0.20056 1.81496 -0.02728 3.12865 3.13646 0.00920 -3.12624 0.01722 -0.01003 3.13344 -3.08968 0.04975 0.03665 -3.10711 -0.00308 3.13761 -3.12918 0.01150 -2.23965 0.92045 2.00790 -1.11518 -0.08415 3.07595 0.00503 -3.13604 -3.13842 0.00370 -0.00138 3.14077 3.14115 0.00011 0.00035 3.14139 3.14142 -0.00072 -3.11398 0.04148 0.00826 -3.11946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.007986 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.630495e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 5 5 6 6 7 7 9 9 9 10 10 11 11 12 12 13 14 14 15 15 2 3 5 6 8 8 9 7 10 8 11 14 16 17 12 18 13 19 13 20 21 15 22 23 24 1.6216 1.6192 1.9079 1.8879 1.2644 1.3942 1.4744 1.4044 1.3972 1.5018 1.4102 1.5136 1.1096 1.1071 1.4188 1.0938 1.414 1.0946 1.4172 1.0947 1.0946 1.355 1.0981 1.0949 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 5 1 1 8 1 1 7 6 6 8 4 4 5 5 5 5 14 14 16 6 6 12 7 7 13 10 10 13 11 11 12 9 9 15 14 14 23 1 1 1 1 1 1 5 5 5 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2 2 3 3 6 6 2 2 3 3 5 5 1 1 9 9 1 1 1 8 8 8 1 1 10 10 1 1 7 7 6 6 11 11 6 6 8 8 5 5 16 16 17 17 6 6 18 18 7 7 19 19 10 10 20 20 9 9 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 8 9 8 9 8 9 7 10 7 10 7 10 4 7 4 7 14 16 17 14 16 17 8 11 8 11 12 18 12 18 4 5 4 5 13 19 13 19 15 22 15 22 15 22 13 20 13 20 12 21 12 21 11 21 11 21 23 24 23 -112.6956 55.4788 113.4472 -78.3784 1.7203 169.8947 109.8762 -71.4157 -112.9772 65.7309 -0.052 178.6561 177.0846 -2.8067 9.7707 -170.1206 61.3247 -178.128 -62.6468 -132.0226 -11.4753 104.0058 -1.5469 179.2594 179.7344 0.5407 -179.1236 0.9866 -0.5917 179.5185 -176.9987 2.8912 2.1427 -177.9674 -0.1769 179.7713 -179.3061 0.6421 -128.2376 52.8115 115.1343 -63.8166 -4.7424 176.3067 0.2965 -179.6754 -179.8127 0.2154 -0.0866 179.9465 179.9671 0.0001 0.0236 179.9906 179.9953 -0.0377 -178.4327 2.3576 0.471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,8,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:24SO1O1O1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s5;s6;s7;s10;s11s12;s9;s14;s9;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446789 0.000000 1.446684 2.548632 0.000000 3.844856 4.676536 4.673069 0.000000 1.721967 2.604535 2.604768 2.375203 0.000000 1.742115 2.590433 2.590574 3.563557 2.479893 0.000000 2.609570 3.505774 3.504930 2.397696 2.349758 1.394732 0.000000 2.664821 3.570230 3.568663 1.217581 1.435441 2.408440 1.476167 0.000000 2.761484 3.315331 3.311742 3.029330 1.469652 3.914606 3.776593 2.583466 0.000000 2.775456 3.307600 3.308396 4.801474 3.843347 1.379547 2.435383 3.716442 5.250525 0.000000 3.930476 4.730431 4.729750 2.992635 3.687319 2.410641 1.384081 2.544737 5.060828 2.840702 0.000000 4.027936 4.573300 4.573866 5.112880 4.769304 2.368241 2.772333 4.240639 6.233447 1.395570 2.441558 0.000000 4.478494 5.155218 5.155187 4.376502 4.707525 2.745673 2.385596 3.787426 6.155074 2.436814 1.398932 1.407159 0.000000 3.480825 4.354108 3.422958 3.630789 2.408746 4.610073 4.473288 3.327444 1.493725 5.889599 5.691773 6.857443 6.774088 0.000000 4.113647 4.859752 3.694885 4.962832 3.480936 5.478227 5.582461 4.571320 2.499914 6.647856 6.844119 7.736067 7.820358 1.337772 0.000000 3.632126 4.035778 4.351737 2.770120 2.107002 4.534664 4.114776 2.738465 1.095354 5.900575 5.257810 6.743539 6.474623 2.131172 3.197928 0.000000 2.821295 2.939424 3.381428 3.984501 2.110996 4.270580 4.413225 3.409907 1.095596 5.507051 5.752195 6.624934 6.727213 2.159651 2.654082 1.756664 0.000000 2.997930 3.288674 3.290164 5.715898 4.410816 2.158554 3.421970 4.566283 5.704629 1.083682 3.924383 2.162209 3.422778 6.307749 6.885196 6.463748 5.788005 0.000000 4.767709 5.574420 5.573422 2.810583 4.182162 3.404271 2.160780 2.827451 5.407766 3.925239 1.084588 3.423615 2.159805 5.992645 7.229408 5.412221 6.207371 5.008921 0.000000 4.921501 5.350863 5.351723 6.188544 5.810466 3.360099 3.859065 5.327271 7.265438 2.152558 3.418746 1.086889 2.160262 7.868440 8.685640 7.805548 7.602049 2.491120 4.311076 0.000000 5.564896 6.212638 6.212552 5.099430 5.721402 3.832483 3.373921 4.688241 7.147204 3.414037 2.154464 2.159811 1.086920 7.740634 8.817764 7.394351 7.758821 4.312149 2.483605 2.476193 0.000000 3.995200 5.060219 3.897165 3.288263 2.762552 4.776032 4.395565 3.231590 2.218221 6.046702 5.446961 6.844847 6.590576 1.087178 2.087364 2.570866 3.118255 6.589416 5.605240 7.867888 7.476371 0.000000 4.950031 5.815972 4.311677 5.604939 4.352530 6.201392 6.270447 5.299877 3.482590 7.315484 7.456035 8.353037 8.414373 2.105956 1.084352 4.102415 3.734797 7.546184 7.797698 9.277090 9.374399 2.404991 0.000000 4.150737 4.604856 3.766527 5.589452 3.798135 5.721717 6.014166 5.075268 2.756004 6.831602 7.347727 8.029666 8.252309 2.117243 1.084367 3.499033 2.452916 6.935349 7.823335 8.942095 9.292244 3.066675 1.859301 0.000000 1.0226117 0.4468908 0.3536344 -10.03898 -9.95979 -9.95846 -9.95672 -9.95193 -9.94657 -9.94503 -9.94408 -9.91092 -9.89797 -7.95396 -5.97359 -5.97142 -5.96898 -1.11440 -1.00652 -0.99178 -0.90421 -0.83997 -0.76921 -0.73911 -0.72114 -0.67211 -0.65705 -0.60725 -0.59617 -0.55976 -0.51991 -0.50835 -0.47936 -0.47866 -0.45271 -0.44766 -0.43342 -0.43028 -0.42749 -0.40868 -0.40038 -0.39868 -0.37199 -0.36678 -0.35532 -0.35182 -0.32850 -0.31220 -0.30029 -0.29353 -0.28228 -0.27250 -0.26163 -0.24694 -0.24514 -0.23745 -0.11035 -0.08268 -0.04030 -0.03114 -0.01491 0.00968 0.02729 0.07479 0.09280 0.09914 0.10307 0.10975 0.11274 0.11912 0.12789 0.13218 0.13642 0.15527 0.16855 0.17759 0.19002 0.19909 0.21287 0.22401 0.23334 0.23847 0.24606 0.25713 0.27506 0.27765 0.29130 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0.74091 1.22756 0.97520 1.00575 1.14997 0.40115 1.80058 1.79796 1.80098 0.20826 0.20894 0.20697 0.75915 0.71948 0.76532 0.50147 0.45597 0.22208 1.13258 0.85899 0.96290 1.01466 1.22684 1.17396 0.99610 0.46962 0.38407 0.28948 1.13258 0.85898 0.96373 1.01536 1.21109 1.18177 1.00282 0.44261 0.38636 0.30174 1.13247 0.85918 0.97614 0.84060 1.29936 1.06915 1.02964 0.41999 0.19991 0.35930 1.15928 0.83088 0.81134 0.79528 0.96416 0.91735 1.18581 0.21799 0.14220 0.48008 1.17417 0.81367 0.75140 0.53061 0.89775 0.94201 0.85329 -0.01368 -0.07558 0.22117 1.17427 0.81377 0.75590 0.45779 0.93015 0.91631 0.80346 -0.04110 -0.22527 0.21434 1.17447 0.81389 0.79244 0.14664 0.89444 0.86371 0.76011 0.11335 0.03797 0.14844 1.17426 0.81421 0.73769 0.66628 0.74966 0.98601 0.93374 0.05674 0.21651 0.10773 1.17433 0.81405 0.75675 0.51516 0.90996 0.97001 0.76042 -0.04562 0.19201 0.19334 1.17435 0.81399 0.75743 0.53852 0.91391 0.97149 0.74657 0.03327 0.17826 0.20053 1.17441 0.81412 0.76122 0.51233 0.93580 0.92797 0.74933 0.10176 0.00564 0.22479 1.17441 0.81412 0.76030 0.51887 0.94242 0.92362 0.74759 0.11825 -0.01747 0.22671 1.17444 0.81418 0.76424 0.40573 0.84813 0.88274 0.86677 0.10052 0.11769 0.02587 1.17444 0.81426 0.75924 0.57106 0.84750 0.86671 0.90850 0.18095 0.18456 0.25139 0.50899 0.22254 0.51286 0.24230 0.51499 0.20918 0.51364 0.20347 0.51697 0.23211 0.51751 0.23446 0.51839 0.23289 0.51725 0.25635 0.51776 0.25778 3.1133 0.8544 0.7492 3.3142 -72.3633 -104.0206 -100.0234 -1.9922 3.4399 -0.0094 19.7725 -11.8848 -7.8876 -1.9922 3.4399 -0.0094 65.4091 19.6425 9.6809 38.5481 4.4355 13.0918 -2.6352 27.2631 10.0210 -3.8904 -2595.5047 -1115.0681 -350.3485 37.4599 23.7575 -23.7351 -7.4559 -19.0537 -21.9947 -599.1493 -522.3925 -258.9865 2.8322 10.8462 -21.6472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,8,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:24SO1O1O1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s5;s6;s7;s10;s11s12;s9;s14;s9;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621603 0.000000 1.619239 2.791701 0.000000 4.005057 4.921850 5.012876 0.000000 1.907920 2.878853 2.930479 2.349152 0.000000 1.887922 2.942055 2.891935 3.666052 2.636109 0.000000 2.717882 3.800803 3.782303 2.457419 2.384603 1.404421 0.000000 2.779271 3.804624 3.857386 1.264430 1.394211 2.478690 1.501821 0.000000 2.929023 3.429601 3.692405 2.971927 1.474449 4.069580 3.806184 2.552140 0.000000 2.924316 3.689145 3.585558 4.915382 4.022989 1.397186 2.478731 3.804866 5.436529 0.000000 4.066862 5.066062 5.025847 3.029380 3.726783 2.419563 1.410157 2.576531 5.083814 2.870020 0.000000 4.197878 4.976657 4.874187 5.203855 4.923790 2.393321 2.824638 4.322469 6.384467 1.418785 2.463795 0.000000 4.641437 5.540099 5.464186 4.433793 4.804389 2.764659 2.432034 3.846035 6.236269 2.465143 1.414033 1.417202 0.000000 3.387048 3.997134 3.472944 4.153648 2.488624 4.839757 4.802167 3.688081 1.513605 6.120547 6.117427 7.189944 7.185609 0.000000 4.101698 4.302819 4.040070 5.410377 3.612234 5.796581 5.950457 4.909608 2.527991 6.993635 7.313409 8.178485 8.312392 1.354965 0.000000 3.834508 4.408285 4.619656 2.477642 2.052611 4.630760 4.032133 2.571001 1.109551 6.027413 5.125877 6.793811 6.414984 2.173960 3.227214 0.000000 3.166424 3.106467 4.144460 3.602719 2.122991 4.417670 4.290047 3.166680 1.107107 5.719049 5.567414 6.719797 6.653567 2.168130 2.655759 1.792887 0.000000 3.128553 3.646485 3.520705 5.844171 4.618116 2.185938 3.469890 4.663808 5.933966 1.093763 3.963750 2.196583 3.462502 6.457132 7.167166 6.663456 6.132095 0.000000 4.875194 5.867012 5.844156 2.766529 4.142596 3.408543 2.162834 2.801960 5.338629 3.964412 1.094628 3.467172 2.201957 6.436785 7.694018 5.148426 5.865045 5.058070 0.000000 5.093886 5.757160 5.639384 6.285122 5.980227 3.391753 3.919259 5.416973 7.435336 2.175806 3.451183 1.094676 2.180266 8.195104 9.137049 7.877794 7.737781 2.524947 4.370558 0.000000 5.735100 6.605458 6.526279 5.140883 5.808890 3.859235 3.424667 4.743099 7.212902 3.450456 2.173958 2.175295 1.094621 8.191355 9.350970 7.298784 7.639143 4.360929 2.538369 2.501043 0.000000 3.686605 4.642925 3.436064 4.191677 2.788501 4.930921 4.826520 3.780035 2.224663 6.169940 6.055145 7.162715 7.111286 1.098146 2.134549 2.619704 3.126682 6.543712 6.337753 8.155951 8.078923 0.000000 4.840303 5.119774 4.436563 6.290693 4.509990 6.557177 6.777606 5.790528 3.527942 7.687749 8.131074 8.899168 9.088641 2.140139 1.094901 4.154209 3.748540 7.785437 8.527743 9.823519 10.128100 2.484144 0.000000 4.317387 4.104971 4.521068 5.755057 3.936628 6.058064 6.264474 5.245305 2.787405 7.229179 7.639701 8.443184 8.616740 2.145649 1.097137 3.518103 2.451669 7.357804 8.040284 9.386785 9.664291 3.119759 1.867652 0.000000 0.9970163 0.4090088 0.3186640 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= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5781 LenP2D= 19145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1063.16899969616 -1062.82506940582 0.343930290337 -1063.56346656150 -0.738397155677 -1063.59673181543 -0.033265253936 -1063.73614098781 -0.139409172376 -1063.76362944833 -0.027488460524 -1063.76622870283 -0.002599254495 -1063.76675853317 -0.000529830343 -1063.76683336178 -0.000074828611 -1063.76683815977 -0.000004797988 -1063.76678098061 0.000057179156 -1063.76678050508 0.000000475537 -1063.76678129094 -0.000000785857 -1063.76678135915 -0.000000068212 -1063.76678137603 -0.000000016883 -1063.76678137823 -0.000000002200 -1063.76678137844 -0.000000000205 -1063.76678137843 0.000000000009 -1063.76678137842 0.000000000008 -1063.76678138 19 1.061587874394e+03 -4.777562485462e+03 1.513014561743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22488177e+00 3.36133794e-01 2.94776886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.052206935 0.106409333 0.011495494 -0.013689505 -0.093282683 -0.162306292 -0.068296983 -0.090302354 0.148391158 -0.019267126 0.052090076 -0.004640804 -0.010251040 0.059199085 -0.013509612 0.037504689 0.021443709 0.006164690 -0.005005981 -0.005030579 -0.000833420 -0.002456835 -0.052355067 0.000629522 0.003390772 0.005463275 0.004100166 0.000522377 -0.010944681 0.000318134 0.010121004 0.008935687 0.001759759 0.013027910 0.002354516 0.002389527 0.009022482 -0.000730697 0.001665086 -0.005879612 0.004591040 0.002336261 -0.008172184 -0.004821334 0.003662852 0.005007221 0.006770288 -0.004406374 -0.000942560 -0.006235001 -0.002767757 -0.000333344 -0.007530633 0.000054011 -0.003370184 0.006617375 -0.000683468 0.004510624 -0.002843950 0.000852367 0.004775806 0.002304098 0.000825480 0.005669906 0.006525147 0.001688194 -0.004704588 -0.001404263 0.006093999 -0.003389787 -0.007222387 -0.003278973 0.162306292 0.036736398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.84574940181 -1063.84576414237 -0.000014740564 -1063.84575949806 0.000004644314 -1063.84576424941 -0.000004751347 -1063.84576445994 -0.000000210532 -1063.84576447405 -0.000000014109 -1063.84576447841 -0.000000004363 -1063.84576447889 -0.000000000476 -1063.84576447889 -0.000000000007 -1063.84576447891 -0.000000000020 -1063.84576448 10 1.059645891248e+03 -4.683508639171e+03 1.467616058582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.325706 -18.790781 -18.790122 -18.770915 -14.069482 -10.038098 -9.986357 -9.968953 -9.963724 -9.959440 -9.956821 -9.954205 -9.953035 -9.918860 -9.905577 -7.916348 -5.935800 -5.935186 -5.933365 -1.002122 -0.977742 -0.902263 -0.875637 -0.834119 -0.757750 -0.734853 -0.718354 -0.669914 -0.655441 -0.598650 -0.584041 -0.551509 -0.518970 -0.500131 -0.482613 -0.472367 -0.449718 -0.438906 -0.433260 -0.430029 -0.415710 -0.409662 -0.392230 -0.390584 -0.372322 -0.361104 -0.359456 -0.354148 -0.324252 -0.289390 -0.286797 -0.273155 -0.271156 -0.268950 -0.254478 -0.245617 -0.240419 -0.233353 -0.120267 -0.116227 -0.092151 -0.074521 -0.038723 -0.024289 -0.018006 0.022728 0.078025 0.084909 0.092581 0.100625 0.104740 0.110192 0.116113 0.122141 0.123297 0.149632 0.159663 0.173920 0.181118 0.185322 0.208410 0.219820 0.224979 0.234704 0.237523 0.249162 0.257947 0.269950 0.287405 0.295377 0.302619 0.304447 0.315961 0.318697 0.324037 0.330710 0.341944 0.348582 0.350116 0.362120 0.365313 0.373661 0.383155 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2.748312 2.883381 2.673684 2.871455 2.943638 2.719760 3.787470 4.243934 3.528266 3.067780 4.545240 5.187229 13.876196 13.881344 13.788576 29.770012 57.410175 57.397282 57.408639 57.404028 57.400106 57.394614 57.392852 57.399862 57.395142 57.387612 80.073117 105.856696 105.855484 105.843686 495.432192 1.059645891248D+03 PT2575.100S 2017-06-20T14:51:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C C C H H H H H H H H H 1.052300 -0.509194 -0.497053 -0.185753 -0.504368 -0.094806 0.200386 0.254535 -0.442815 -0.240397 -0.328322 -0.207367 -0.208815 -0.000303 -0.558600 0.268466 0.244846 0.275827 0.282886 0.250923 0.248039 0.248727 0.226398 0.224461 0.00000 -10.03810 -9.98636 -9.96895 -9.96372 -9.95944 -9.95682 -9.95421 -9.95304 -9.91886 -9.90558 -7.91635 -5.93580 -5.93519 -5.93337 -1.00212 -0.97774 -0.90226 -0.87564 -0.83412 -0.75775 -0.73485 -0.71835 -0.66991 -0.65544 -0.59865 -0.58404 -0.55151 -0.51897 -0.50013 -0.48261 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1.67048 5.03998 5.07408 5.12601 7.38453 22.23133 22.38290 22.45953 22.53070 22.54450 22.56959 22.62605 22.63974 22.67262 22.74255 31.46311 41.38973 41.41491 41.53011 191.63359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32571 -18.79078 -18.79012 -18.77092 -14.06948 -10.03810 -9.98636 -9.96895 -9.96372 -9.95944 -9.95682 -9.95421 -9.95304 -9.91886 -9.90558 -7.91635 -5.93580 -5.93519 -5.93337 -1.00212 -0.97774 -0.90226 -0.87564 -0.83412 -0.75775 -0.73485 -0.71835 -0.66991 -0.65544 -0.59865 -0.58404 -0.55151 -0.51897 -0.50013 -0.48261 -0.47237 -0.44972 -0.43891 -0.43326 -0.43003 -0.41571 -0.40966 -0.39223 -0.39058 -0.37232 -0.36110 -0.35946 -0.35415 -0.32425 -0.28939 -0.28680 -0.27315 -0.27116 -0.26895 -0.25448 -0.24562 -0.24042 -0.23335 -0.12027 -0.11623 -0.09215 -0.07452 -0.03872 -0.02429 -0.01801 0.02273 0.07802 0.08491 0.09258 0.10063 0.10474 0.11019 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74106 1.22734 0.97834 1.00460 1.13755 0.62326 1.79810 1.79532 1.79675 0.20943 0.20995 0.20777 0.70964 0.67080 0.71050 0.52014 0.45883 0.26763 1.13291 0.85885 0.98519 1.01522 1.20188 1.08850 0.95765 0.48752 0.40898 0.35151 1.13291 0.85884 0.98589 1.01538 1.21206 1.16250 0.87311 0.48359 0.44268 0.30676 1.13255 0.85913 0.97790 0.86104 1.29995 1.02909 1.03567 0.44508 0.22180 0.37332 1.15950 0.83074 0.83126 0.78347 0.95364 0.87791 1.15149 0.15400 0.21656 0.46449 1.17440 0.81370 0.74554 0.65066 0.82193 0.91448 0.84689 -0.01263 -0.06885 0.23620 1.17433 0.81384 0.75500 0.47789 0.92508 0.90058 0.79327 -0.04900 -0.28364 0.21384 1.17450 0.81397 0.79153 0.17824 0.89135 0.85510 0.75632 0.09839 0.03624 0.15815 1.17429 0.81422 0.73677 0.68120 0.75336 0.96959 0.92779 0.05434 0.18443 0.13811 1.17438 0.81409 0.75707 0.54097 0.89854 0.95845 0.75801 -0.03623 0.17365 0.20882 1.17440 0.81402 0.75793 0.55847 0.90367 0.96064 0.74004 0.02569 0.18028 0.20773 1.17444 0.81416 0.76122 0.52747 0.92942 0.91792 0.74572 0.09924 0.00850 0.22912 1.17443 0.81415 0.75995 0.52646 0.94357 0.91295 0.74225 0.11481 -0.01077 0.22594 1.17448 0.81420 0.76325 0.43665 0.85921 0.81609 0.90171 0.04307 0.14591 0.06814 1.17447 0.81430 0.75947 0.58663 0.87165 0.79835 0.93277 0.16384 0.20517 0.23400 0.49918 0.22789 0.50859 0.23961 0.50885 0.21726 0.50789 0.20986 0.51267 0.23761 0.51323 0.24078 0.51241 0.24569 0.51191 0.26417 0.51162 0.26688 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C C C H H H H H H H H H 0.933000 -0.488214 -0.473706 -0.235544 -0.423052 -0.122319 0.278807 0.246207 -0.434104 -0.247757 -0.322871 -0.207210 -0.203750 -0.022707 -0.540663 0.272931 0.251799 0.273885 0.282250 0.249718 0.245991 0.241899 0.223913 0.221498 0.00000 1.50979287e+00 2.73656363e-01 1.42922802e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8375 0.6956 0.0363 3.9002 -69.5443 -106.3278 -100.8782 -4.2556 1.9715 0.9389 22.7058 -14.0777 -8.6281 -4.2556 1.9715 0.9389 68.7307 17.1945 -31.1337 43.8471 5.2317 -3.1507 -1.3592 22.9499 -1.1217 -5.5818 -2766.3197 -1199.7601 -316.9829 14.7331 34.3316 -85.9967 73.5124 27.5168 81.9271 -669.7339 -587.2253 -266.1234 6.5170 17.8621 -32.4850 0 -1063.8457645 8.006E-9 2.482E-5 16.8811801,-10.4664044,-6.4147757,-3.163952,1.4657655,0.6980258 C01 [X(C10H9N1O3S1)] 1.5097929 0.2736564 0.0142923 @ 0.000073790 0.000105929 -0.000005859 -0.000013206 -0.000049055 -0.000020455 -0.000007144 -0.000008356 0.000017637 0.000011195 0.000015238 -0.000008118 0.000021889 -0.000047999 -0.000023035 -0.000112188 -0.000035202 0.000018071 0.000045774 0.000013906 0.000006306 -0.000029572 -0.000004037 0.000019536 0.000016204 0.000000260 0.000001605 0.000030352 0.000018847 -0.000005018 -0.000008450 -0.000008944 -0.000002168 -0.000009120 -0.000000799 0.000005170 0.000003770 -0.000003889 0.000002850 -0.000001292 -0.000000783 0.000008825 -0.000002904 0.000007941 -0.000014603 -0.000009765 0.000004923 -0.000003463 -0.000001037 -0.000001701 0.000002746 -0.000002487 0.000000309 0.000002569 -0.000003270 -0.000001558 0.000001173 -0.000004984 -0.000001129 0.000006604 -0.000004113 0.000000346 0.000005054 0.000002487 -0.000007175 -0.000007708 -0.000001084 0.000002907 -0.000007534 0.000005153 0.000000021 -0.000000187 214.17689999999988 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,8,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:24SO1O1O1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s5;s6;s7;s10;s11s12;s9;s14;s9;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000095840 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,8,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:24SO1O1O1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s5;s6;s7;s10;s11s12;s9;s14;s9;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23855.inp" -scrdir="/scratch/" chk=000095840-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 000095840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000204 0.000045 0.077501 0.027749 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.142768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1092.4009251665 176 408 176 58 58 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,8,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:24SO1O1O1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s5;s6;s7;s10;s11s12;s9;s14;s9;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621604 0.000000 1.619238 2.791701 0.000000 4.005057 4.921849 5.012876 0.000000 1.907919 2.878853 2.930478 2.349153 0.000000 1.887922 2.942055 2.891935 3.666051 2.636108 0.000000 2.717883 3.800803 3.782303 2.457419 2.384602 1.404421 0.000000 2.779272 3.804624 3.857386 1.264429 1.394211 2.478690 1.501820 0.000000 2.929023 3.429601 3.692404 2.971927 1.474448 4.069580 3.806183 2.552140 0.000000 2.924316 3.689145 3.585558 4.915381 4.022988 1.397186 2.478731 3.804866 5.436529 0.000000 4.066862 5.066062 5.025847 3.029380 3.726783 2.419563 1.410157 2.576531 5.083814 2.870019 0.000000 4.197879 4.976658 4.874188 5.203856 4.923791 2.393321 2.824639 4.322470 6.384467 1.418786 2.463795 0.000000 4.641438 5.540099 5.464186 4.433793 4.804389 2.764659 2.432035 3.846036 6.236269 2.465143 1.414033 1.417202 0.000000 3.387047 3.997133 3.472944 4.153648 2.488624 4.839756 4.802167 3.688081 1.513605 6.120547 6.117427 7.189945 7.185610 0.000000 4.101698 4.302818 4.040070 5.410376 3.612234 5.796580 5.950456 4.909608 2.527991 6.993634 7.313409 8.178485 8.312392 1.354965 0.000000 3.834508 4.408284 4.619656 2.477642 2.052611 4.630760 4.032133 2.571001 1.109550 6.027413 5.125877 6.793811 6.414985 2.173960 3.227214 0.000000 3.166424 3.106466 4.144460 3.602719 2.122991 4.417670 4.290047 3.166680 1.107107 5.719049 5.567415 6.719798 6.653568 2.168130 2.655759 1.792887 0.000000 3.128554 3.646485 3.520705 5.844171 4.618116 2.185938 3.469891 4.663808 5.933966 1.093763 3.963749 2.196583 3.462502 6.457132 7.167166 6.663456 6.132095 0.000000 4.875195 5.867012 5.844156 2.766529 4.142596 3.408542 2.162834 2.801960 5.338628 3.964412 1.094629 3.467172 2.201958 6.436785 7.694018 5.148425 5.865045 5.058070 0.000000 5.093887 5.757160 5.639385 6.285122 5.980227 3.391753 3.919260 5.416973 7.435336 2.175807 3.451182 1.094675 2.180266 8.195104 9.137049 7.877793 7.737781 2.524947 4.370558 0.000000 5.735100 6.605458 6.526279 5.140883 5.808890 3.859234 3.424667 4.743099 7.212902 3.450456 2.173958 2.175295 1.094621 8.191355 9.350970 7.298784 7.639143 4.360929 2.538369 2.501043 0.000000 3.686605 4.642925 3.436064 4.191677 2.788501 4.930921 4.826519 3.780035 2.224663 6.169940 6.055145 7.162715 7.111287 1.098145 2.134549 2.619704 3.126682 6.543712 6.337753 8.155951 8.078923 0.000000 4.840303 5.119774 4.436563 6.290693 4.509990 6.557177 6.777606 5.790528 3.527942 7.687749 8.131074 8.899168 9.088642 2.140139 1.094902 4.154209 3.748540 7.785438 8.527743 9.823519 10.128100 2.484144 0.000000 4.317387 4.104971 4.521068 5.755057 3.936628 6.058064 6.264474 5.245306 2.787405 7.229179 7.639701 8.443184 8.616741 2.145650 1.097137 3.518103 2.451669 7.357804 8.040284 9.386786 9.664291 3.119760 1.867652 0.000000 C10H9NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,14,13,12,11,10,9,7,6,8,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:24SO1O1O1NC3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;;s1;s1;s6;s4s5s7;s5;s6;s7;s10;s11s12;s9;s14;s9;s9;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9970163 0.4090088 0.3186640 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= 6328 NPrTT= 32219 LenC2= 5781 LenP2D= 19145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1063.18530719230 -1062.10803716288 1.077270029420 -1062.86802346517 -0.759986302288 -1060.67304637353 2.194977091639 -1063.79347309442 -3.120426720893 -1063.74818114938 0.045291945037 -1063.71453327487 0.033647874515 -1063.84123382176 -0.126700546890 -1063.84521751149 -0.003983689735 -1063.84557677748 -0.000359265991 -1063.84563645853 -0.000059681045 -1063.84564097968 -0.000004521146 -1063.84573985649 -0.000098876812 -1063.84573930562 0.000000550870 -1063.84574009416 -0.000000788538 -1063.84574006645 0.000000027707 -1063.84574026018 -0.000000193729 -1063.84574026878 -0.000000008603 -1063.84574027056 -0.000000001782 -1063.84574027059 -0.000000000025 -1063.84574027062 -0.000000000028 -1063.84574027064 -0.000000000028 -1063.84574027 22 1.059646154223e+03 -4.683509001075e+03 1.467616181415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093521. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 4.82D+02 8.98D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 2.76D+02 4.01D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 9.71D-01 2.03D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 7.16D-04 3.65D-03. 59 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 2.15D-07 4.64D-05. 12 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 1.83D-11 5.62D-07. 3 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 3.84D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.749 -11.589 152.211 5.994 -0.158 87.574 360.683 -47.091 402.278 18.026 -1.049 214.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.200S 2017-06-20T14:56:45.000+02:00 -88.32571 -18.79078 -18.79013 -18.77091 -14.06946 -10.03809 -9.98635 -9.96895 -9.96372 -9.95944 -9.95682 -9.95420 -9.95303 -9.91885 -9.90557 -7.91635 -5.93580 -5.93519 -5.93337 -1.00213 -0.97774 -0.90227 -0.87563 -0.83412 -0.75775 -0.73485 -0.71835 -0.66992 -0.65544 -0.59865 -0.58404 -0.55151 -0.51897 -0.50013 -0.48261 -0.47236 -0.44972 -0.43890 -0.43326 -0.43003 -0.41571 -0.40966 -0.39223 -0.39058 -0.37232 -0.36110 -0.35945 -0.35415 -0.32425 -0.28939 -0.28680 -0.27315 -0.27115 -0.26895 -0.25448 -0.24562 -0.24042 -0.23335 -0.12027 -0.11623 -0.09215 -0.07452 -0.03872 -0.02429 -0.01799 0.02272 0.07802 0.08492 0.09259 0.10061 0.10474 0.11020 0.11612 0.12214 0.12330 0.14963 0.15967 0.17393 0.18112 0.18531 0.20840 0.21982 0.22499 0.23475 0.23756 0.24917 0.25797 0.26997 0.28742 0.29535 0.30264 0.30446 0.31597 0.31873 0.32405 0.33071 0.34195 0.34858 0.35014 0.36210 0.36534 0.37370 0.38318 0.40063 0.41006 0.42562 0.43280 0.44584 0.45569 0.47484 0.47760 0.50106 0.52511 0.54029 0.55438 0.56684 0.57389 0.57826 0.58150 0.61271 0.63149 0.63866 0.65925 0.68369 0.70483 0.73013 0.73644 0.74962 0.76136 0.78280 0.79584 0.80583 0.85548 0.86970 0.87288 0.91129 0.91616 0.93830 0.95431 0.97208 0.98944 1.01847 1.04337 1.09035 1.10855 1.11731 1.14284 1.16857 1.17998 1.20649 1.25093 1.32082 1.35575 1.39607 1.41943 1.50301 1.67050 5.03998 5.07407 5.12601 7.38452 22.23134 22.38290 22.45953 22.53070 22.54450 22.56959 22.62605 22.63974 22.67262 22.74255 31.46313 41.38973 41.41490 41.53012 191.63359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C C C H H H H H H H H H 0.932877 -0.488228 -0.473696 -0.235548 -0.422967 -0.122430 0.278826 0.246222 -0.434008 -0.247722 -0.322880 -0.207229 -0.203680 -0.022669 -0.540720 0.272885 0.251776 0.273912 0.282263 0.249738 0.245977 0.241874 0.223916 0.221511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O N C C C C C C C C C C 0.932877 -0.488228 -0.473696 -0.235548 -0.422967 -0.122430 0.278826 0.246222 0.090652 0.026190 -0.040616 0.042509 0.042297 0.219205 -0.095293 0.00000 -1.52282580e+00 1.70898181e-01 -7.92498531e-02 2.07748536e+02 -1.15893482e+01 1.52210609e+02 5.99376179e+00 -1.57908592e-01 8.75743355e+01 -8.4695 -5.0193 -3.6341 -0.0017 -0.0004 0.0008 30.5493 58.0195 68.2918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5171 58.0078 68.2817 79.9525 97.7538 142.1481 169.4350 183.4244 214.9385 270.6048 282.2026 303.3502 331.9068 363.1095 418.2812 420.6840 437.8990 454.8281 496.3463 526.0345 635.9785 655.2600 656.9553 683.9007 740.0549 783.1995 798.2966 836.3201 890.5361 894.1128 956.4083 960.3225 968.1763 971.4482 979.1945 1003.2858 1007.9754 1010.1150 1028.4459 1112.5044 1139.0702 1169.9295 1184.7665 1238.2982 1263.7446 1282.8141 1310.9447 1334.5756 1396.8963 1428.9456 1432.3018 1446.5989 1449.8331 1580.6790 1599.1418 1615.9959 1660.8791 2974.6700 3036.1889 3095.8252 3123.8250 3147.7354 3159.4505 3169.7803 3180.2724 3207.4578 4.0199 4.8162 2.4344 7.5634 6.3624 6.1949 4.2250 6.2904 4.9330 7.6486 6.4600 6.7026 6.4109 2.8684 8.3945 4.2306 7.5737 4.0228 4.5819 2.8279 3.9010 4.3661 3.2088 4.8085 3.1622 1.4916 4.8842 11.3636 1.3543 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