Gaussian 09 GINC-KIMIK2020 CBGUSER 000237848 EM64L-G09RevD.01 9-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 237.60419999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,12,9,11,7,8,1,6,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27ClN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s2s5s7;s1s7;s9;s2s6s10;s4;s12;s12;s13;s14;s15s16;s10;s13;s14;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23162.inp" -scrdir="/scratch/" chk=000237848.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 000237848 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 5 5 5 6 6 6 7 7 9 10 10 12 12 13 13 14 14 15 15 16 16 17 9 8 11 4 7 12 8 24 25 11 26 27 8 9 10 11 18 13 14 15 19 16 20 17 21 17 22 23 1.7154 1.3788 1.3737 1.2557 1.413 1.4466 1.3727 1.0079 1.0092 1.3832 1.0095 1.0041 1.4503 1.4121 1.3841 1.4252 1.0847 1.4079 1.4054 1.395 1.09 1.3971 1.0884 1.4002 1.0892 1.3981 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 3 8 8 24 11 11 26 3 3 8 2 2 5 1 1 7 9 9 11 2 2 6 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 7 12 24 25 25 26 27 27 8 9 9 5 7 7 7 10 10 11 18 18 6 10 10 13 14 14 15 19 19 16 20 20 17 21 21 17 22 22 16 23 23 118.031 120.2167 116.708 120.523 120.8611 118.6017 119.7408 120.4923 117.2177 114.3979 129.3447 116.2538 115.1036 122.6336 122.2622 120.2308 117.5192 122.2481 117.9597 121.2244 120.812 115.9116 122.8625 121.2043 115.7258 123.4941 120.5881 119.2636 119.8831 120.853 119.3495 120.1243 120.5248 120.4039 119.7206 119.8752 120.3288 119.7075 119.9636 120.0643 119.9094 120.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 7 4 4 3 3 24 24 25 25 26 26 27 27 3 3 9 9 3 3 8 8 1 1 7 7 9 9 18 18 4 4 14 14 4 4 13 13 12 12 19 19 12 12 20 20 13 13 21 21 14 14 22 22 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 11 11 4 7 7 12 12 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 7 6 10 12 8 9 13 14 2 7 2 7 2 10 2 10 2 5 2 5 1 10 1 10 11 18 11 18 2 6 2 6 15 19 15 19 16 20 16 20 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 23 -179.3379 0.9477 177.0181 -1.3081 178.8965 175.0469 -5.6803 141.1157 -43.9033 1.0615 -179.2229 179.6762 -0.6082 7.2981 -174.3457 168.6931 -12.9506 179.0453 -0.6489 -0.3276 179.9782 0.2635 -179.2289 179.525 0.0327 -179.8669 0.8442 -0.3614 -179.6503 1.0294 -177.2103 -179.6785 2.0817 175.4386 -4.3569 0.3004 -179.4951 -174.6766 4.8944 0.0703 179.6413 -0.3787 179.8095 179.4148 -0.397 -0.366 179.6766 -179.9354 0.1073 0.0873 -179.7625 179.8989 0.0491 0.2903 -179.86 -179.7524 0.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6923 LenP2D= 22524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.61D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00464 0.01078 0.01605 0.01622 0.01707 0.01850 0.01874 0.01913 0.01928 0.01959 0.02001 0.02019 0.02052 0.02067 0.02073 0.02080 0.02104 0.02107 0.02114 0.02122 0.02126 0.02132 0.02156 0.05800 0.15160 0.15796 0.15937 0.16000 0.16000 0.16000 0.16002 0.16003 0.16024 0.16094 0.21060 0.22007 0.22201 0.23264 0.23709 0.24229 0.24911 0.25001 0.25003 0.25279 0.25747 0.30042 0.33652 0.34819 0.34914 0.34934 0.34983 0.35066 0.35255 0.35519 0.38708 0.40815 0.41256 0.41758 0.42566 0.44787 0.45053 0.45371 0.46028 0.46078 0.46241 0.46308 0.46859 0.47823 0.48277 0.48585 0.49134 0.49920 0.52866 0.55164 0.79694 RFO step: Lambda=-1.23284975D-07. 1 2 3 0.00240964 0.00000268 0.00000000 0.00000180 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 3.42439 2.57263 2.57823 2.48586 2.64688 2.70757 2.58714 1.92098 1.92871 2.60728 1.92347 1.91943 2.76456 2.70238 2.64440 2.70528 2.06484 2.68640 2.69313 2.66465 2.06912 2.66062 2.06827 2.67471 2.07034 2.68031 2.07169 2.07070 2.05828 2.07544 1.99299 2.08319 2.04769 2.15217 2.06082 2.12524 2.09710 1.97374 2.30490 2.00432 2.04786 2.16999 2.06531 2.13882 2.01971 2.12444 2.06090 2.10568 2.11658 2.02378 2.14844 2.11097 2.00323 2.19331 2.08630 2.09983 2.05889 2.12446 2.09101 2.07760 2.11447 2.09540 2.09228 2.09550 2.10334 2.09131 2.08851 2.09035 2.09758 2.09521 -3.13262 0.00058 -3.14018 -0.00172 3.10110 3.03092 -0.13520 2.97224 -0.19747 -0.01531 3.13416 -3.13938 0.01009 -0.00121 -3.13974 -3.13730 0.00736 3.12082 -0.02924 -0.00070 3.13242 0.00361 -3.11474 3.12034 0.00198 -3.12292 0.01113 -0.00308 3.13097 0.00297 3.14127 -3.13103 0.00728 3.13406 -0.01100 0.01872 -3.12634 -3.12572 0.00077 -0.01348 3.11301 -0.01110 3.13574 3.13409 -0.00225 0.00069 3.13441 -3.12547 0.00825 -0.00180 -3.13371 3.13453 0.00262 0.00701 3.13893 -3.12672 0.00520 0.00006 0.00005 -0.00003 0.00013 0.00001 0.00001 0.00005 -0.00003 0.00000 0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00007 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 -0.00006 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00007 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00010 -0.00015 -0.00004 -0.00010 0.00015 -0.00006 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00008 -0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00003 0.00003 -0.00004 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00001 -0.00004 0.00003 0.00004 -0.00007 0.00013 0.00010 -0.00041 0.00029 0.00038 -0.00049 -0.00037 0.00020 0.00030 -0.00028 -0.00018 0.00007 0.00010 -0.00042 -0.00039 0.00011 0.00000 0.00003 -0.00008 -0.00004 -0.00011 0.00006 -0.00002 -0.00003 -0.00003 0.00004 0.00004 -0.00008 -0.00011 -0.00008 -0.00011 0.00002 0.00008 -0.00009 -0.00003 -0.00001 -0.00008 0.00012 0.00005 0.00001 -0.00002 -0.00005 -0.00008 -0.00007 -0.00011 0.00000 -0.00004 0.00003 0.00003 0.00006 0.00006 0.00000 0.00000 0.00003 0.00004 0.00005 0.00011 -0.00001 0.00007 0.00006 0.00004 0.00007 -0.00005 0.00000 0.00005 -0.00003 -0.00004 -0.00008 -0.00002 -0.00005 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00007 -0.00001 -0.00008 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00005 0.00011 -0.00011 -0.00005 0.00018 -0.00002 -0.00001 0.00003 -0.00008 0.00011 -0.00002 0.00003 -0.00004 0.00002 0.00013 -0.00020 0.00008 -0.00001 0.00004 -0.00003 0.00010 -0.00006 -0.00004 -0.00006 0.00008 -0.00002 0.00002 0.00005 -0.00007 -0.00001 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00006 0.00006 -0.00034 0.00013 0.00001 0.00001 0.00010 0.00147 0.00221 0.00219 0.00197 0.00102 0.00059 -0.00031 -0.00075 -0.00013 -0.00013 0.00000 0.00000 0.00048 0.00094 -0.00013 0.00034 -0.00013 -0.00075 0.00062 0.00000 -0.00046 -0.00024 0.00012 0.00035 -0.00013 -0.00013 -0.00036 -0.00036 0.00003 -0.00007 0.00022 0.00012 0.00003 0.00026 -0.00019 0.00004 -0.00011 -0.00013 -0.00001 -0.00003 0.00005 0.00016 -0.00018 -0.00007 -0.00003 -0.00002 -0.00001 0.00000 0.00006 0.00004 -0.00005 -0.00006 0.00019 0.00011 -0.00006 0.00013 0.00007 0.00002 0.00008 -0.00005 0.00000 0.00007 -0.00002 -0.00006 -0.00009 0.00000 -0.00007 0.00002 -0.00003 -0.00008 0.00003 -0.00003 -0.00001 -0.00007 -0.00002 -0.00008 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00005 -0.00004 -0.00015 -0.00015 0.00033 -0.00008 0.00001 0.00007 -0.00009 0.00010 0.00000 0.00002 -0.00004 0.00002 0.00021 -0.00023 0.00003 0.00000 0.00001 -0.00001 0.00010 -0.00003 -0.00007 -0.00004 0.00004 -0.00001 0.00000 0.00009 -0.00008 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00010 0.00009 -0.00030 0.00006 0.00014 0.00011 -0.00032 0.00175 0.00259 0.00170 0.00161 0.00122 0.00088 -0.00060 -0.00093 -0.00006 -0.00003 -0.00042 -0.00039 0.00059 0.00094 -0.00010 0.00026 -0.00017 -0.00086 0.00067 -0.00002 -0.00049 -0.00027 0.00016 0.00039 -0.00022 -0.00025 -0.00044 -0.00047 0.00005 0.00001 0.00013 0.00009 0.00002 0.00018 -0.00008 0.00009 -0.00010 -0.00015 -0.00006 -0.00011 -0.00002 0.00005 -0.00018 -0.00011 0.00001 0.00001 0.00005 0.00006 0.00005 0.00004 -0.00002 -0.00003 3.42458 2.57275 2.57816 2.48599 2.64695 2.70759 2.58722 1.92093 1.92872 2.60735 1.92345 1.91937 2.76447 2.70239 2.64433 2.70530 2.06481 2.68631 2.69316 2.66462 2.06911 2.66055 2.06825 2.67463 2.07033 2.68028 2.07165 2.07068 2.05831 2.07539 1.99295 2.08304 2.04754 2.15250 2.06075 2.12525 2.09717 1.97365 2.30500 2.00432 2.04788 2.16995 2.06533 2.13903 2.01948 2.12447 2.06090 2.10569 2.11657 2.02388 2.14841 2.11089 2.00320 2.19336 2.08630 2.09983 2.05898 2.12438 2.09101 2.07756 2.11451 2.09541 2.09231 2.09545 2.10333 2.09127 2.08856 2.09035 2.09748 2.09531 -3.13292 0.00064 -3.14004 -0.00162 3.10079 3.03268 -0.13261 2.97394 -0.19587 -0.01409 3.13504 -3.13997 0.00916 -0.00127 -3.13977 -3.13771 0.00698 3.12141 -0.02830 -0.00080 3.13268 0.00344 -3.11560 3.12101 0.00196 -3.12341 0.01086 -0.00291 3.13136 0.00276 3.14103 -3.13147 0.00680 3.13411 -0.01099 0.01886 -3.12624 -3.12570 0.00095 -0.01355 3.11310 -0.01120 3.13560 3.13403 -0.00235 0.00067 3.13447 -3.12565 0.00814 -0.00179 -3.13369 3.13458 0.00268 0.00706 3.13898 -3.12674 0.00517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000023 0.009850 0.002410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.955129e-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 R26 R27 R28 1 2 2 3 3 4 5 5 5 6 6 6 7 7 9 10 10 12 12 13 13 14 14 15 15 16 16 17 9 8 11 4 7 12 8 24 25 11 26 27 8 9 10 11 18 13 14 15 19 16 20 17 21 17 22 23 1.8121 1.3614 1.3643 1.3155 1.4007 1.4328 1.3691 1.0165 1.0206 1.3797 1.0179 1.0157 1.4629 1.43 1.3994 1.4316 1.0927 1.4216 1.4251 1.4101 1.0949 1.4079 1.0945 1.4154 1.0956 1.4184 1.0963 1.0958 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 3 8 8 24 11 11 26 3 3 8 2 2 5 1 1 7 9 9 11 2 2 6 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 7 12 24 25 25 26 27 27 8 9 9 5 7 7 7 10 10 11 18 18 6 10 10 13 14 14 15 19 19 16 20 20 17 21 21 17 22 22 16 23 23 117.931 118.9141 114.1899 119.358 117.3237 123.3101 118.0765 121.7675 120.1552 113.0872 132.0609 114.8389 117.3338 124.3311 118.3334 122.5451 115.7211 121.7215 118.0809 120.6464 121.2713 115.954 123.0964 120.9494 114.7769 125.6676 119.5363 120.3115 117.9656 121.7226 119.8062 119.038 121.1501 120.0576 119.8787 120.0631 120.5125 119.823 119.663 119.768 120.1827 120.0469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 7 4 4 3 3 24 24 25 25 26 26 27 27 3 3 9 9 3 3 8 8 1 1 7 7 9 9 18 18 4 4 14 14 4 4 13 13 12 12 19 19 12 12 20 20 13 13 21 21 14 14 22 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 11 11 4 7 7 12 12 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 7 6 10 12 8 9 13 14 2 7 2 7 2 10 2 10 2 5 2 5 1 10 1 10 11 18 11 18 2 6 2 6 15 19 15 19 16 20 16 20 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 -179.4857 0.0334 -179.919 -0.0988 177.68 173.6592 -7.7465 170.297 -11.3145 -0.8773 179.5739 -179.873 0.5781 -0.0695 -179.8938 -179.7539 0.4218 178.81 -1.6753 -0.0401 179.4746 0.2069 -178.4616 178.782 0.1136 -178.9304 0.6374 -0.1762 179.3915 0.1703 179.9818 -179.3946 0.4168 179.5681 -0.6305 1.0728 -179.1258 -179.0905 0.044 -0.7722 178.3624 -0.6362 179.6649 179.5701 -0.1289 0.0396 179.5887 -179.0763 0.4728 -0.103 -179.5482 179.5954 0.1502 0.4018 179.8477 -179.148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60419999999988 AuxInfo=1/0/N:17,15,16,13,14,10,12,9,11,7,8,1,6,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27ClN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s2s5s7;s1s7;s9;s2s6s10;s4;s12;s12;s13;s14;s15s16;s10;s13;s14;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.535272 0.000000 3.195410 3.702267 0.000000 2.849032 4.778846 1.255668 0.000000 5.186919 2.322003 2.769616 4.021127 0.000000 5.101610 2.336857 5.588340 6.421861 4.657055 0.000000 2.715851 2.482206 1.412978 2.314962 2.472488 4.188566 0.000000 4.031695 1.378849 2.406827 3.573243 1.372739 3.598636 1.450293 0.000000 1.715394 2.820476 2.553531 2.942163 3.711430 3.684084 1.412112 2.430894 0.000000 2.655653 2.458232 3.795190 4.318292 4.166400 2.446896 2.448615 2.795226 1.384130 0.000000 3.977815 1.373669 4.209398 5.048015 3.581224 1.383226 2.806582 2.359754 2.407668 1.425221 0.000000 4.152177 6.004122 2.302604 1.446562 4.806531 7.802325 3.628223 4.698482 4.385533 5.758426 6.421171 0.000000 4.646865 7.070502 3.457918 2.417223 5.978279 8.730348 4.663818 5.811688 5.212682 6.580077 7.373046 1.407947 0.000000 5.212684 6.445909 2.915831 2.512313 4.911825 8.421700 4.285677 5.098610 5.238569 6.558598 7.047815 1.405446 2.443658 0.000000 5.986735 8.323988 4.658229 3.705083 7.015952 10.074399 5.952442 7.017967 6.575911 7.950566 8.707371 2.418410 1.395040 2.805078 0.000000 6.432534 7.808370 4.277800 3.769229 6.145194 9.813075 5.666321 6.448577 6.598032 7.934800 8.438739 2.419078 2.806668 1.397091 2.424217 0.000000 6.763327 8.650053 4.989519 4.233736 7.090983 10.562985 6.374817 7.293575 7.172629 8.548175 9.180565 2.792015 2.425683 2.424719 1.400225 1.398113 0.000000 2.802702 3.432429 4.701143 5.035494 5.250141 2.709453 3.433956 3.879635 2.156185 1.084742 2.188997 6.477356 7.179453 7.357329 8.558742 8.708562 9.242443 0.000000 4.247951 7.060375 3.698096 2.605042 6.254740 8.514448 4.677914 5.906829 4.994820 6.305896 7.205354 2.167885 1.090020 3.428190 2.166551 3.896621 3.418198 6.796740 0.000000 5.289204 5.913736 2.755109 2.764222 4.313316 7.951017 3.992442 4.601187 5.048431 6.272162 6.610121 2.166896 3.428759 1.088432 3.893494 2.163619 3.413521 7.131435 4.324678 0.000000 6.596225 9.184812 5.576416 4.569346 7.952585 10.848542 6.807739 7.910114 7.326639 8.681534 9.501869 3.407188 2.153897 3.894309 1.089243 3.410052 2.160210 9.219722 2.494087 4.982730 0.000000 7.301861 8.339667 5.003934 4.660011 6.546950 10.412181 6.357259 6.994384 7.359831 8.653732 9.058947 3.406871 3.895652 2.155398 3.410758 1.088998 2.159052 9.463508 4.985600 2.489610 4.308477 0.000000 7.814483 9.703722 6.062612 5.321229 8.068792 11.643039 7.454483 8.339786 8.259618 9.635678 10.260853 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3.451315 6.841230 0.000000 5.649632 5.610336 2.539741 2.799497 3.696851 7.771877 3.830887 4.270665 5.081719 6.272928 6.451026 2.177878 3.445612 1.094483 3.930251 2.185043 3.452277 7.216946 4.330716 0.000000 6.641463 9.358207 5.711189 4.578519 8.092032 11.016679 6.913061 8.089426 7.408961 8.798456 9.655024 3.447725 2.174343 3.931563 1.095578 3.445313 2.181116 9.321568 2.531643 5.025795 0.000000 7.662964 8.116654 4.904031 4.706300 6.093228 10.287761 6.271303 6.774867 7.430099 8.699570 8.959015 3.445265 3.922096 2.172415 3.442750 1.096289 2.180056 9.589045 5.016562 2.519358 4.348970 0.000000 8.052679 9.691013 6.094318 5.360076 7.938344 11.675116 7.476024 8.336052 8.351816 9.732470 10.298508 3.932268 3.441114 3.444470 2.182555 2.183765 1.095766 10.457839 4.362107 4.357143 2.515136 2.509575 0.000000 6.178154 2.513479 3.679002 4.985538 1.016541 4.721514 3.359662 2.066947 4.501843 4.728655 3.871596 5.656907 7.033719 5.386817 7.983834 6.581828 7.792917 5.799134 7.463374 4.458859 9.026260 6.733925 8.724397 0.000000 5.324397 3.246947 2.220438 3.445909 1.020631 5.560741 2.560376 2.049089 3.970133 4.715561 4.379911 3.915314 5.304090 3.605435 6.200972 4.830786 6.008402 5.797113 5.827399 2.730180 7.252575 5.085111 6.958306 1.792927 0.000000 6.075854 2.477763 6.065326 7.079838 4.688839 1.017854 4.751082 3.834878 4.490781 3.354566 2.064351 8.353585 9.476147 8.740815 10.771773 10.130100 11.070503 3.730181 9.405014 8.073812 11.647183 10.584090 12.134100 4.530478 5.667604 0.000000 5.264623 3.267610 6.234286 6.992293 5.591430 1.015720 4.834329 4.422816 4.058976 2.675605 2.100213 8.380329 9.320660 9.024257 10.691826 10.431932 11.198616 2.521390 9.056431 8.530127 11.459930 11.034053 12.289287 5.715107 6.452732 1.762504 0.000000 0.9306764 0.2105274 0.1726690 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6906 LenP2D= 22435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1157.69236590001 -1157.71582211736 -0.023456217347 -1157.83677262511 -0.120950507757 -1157.19125651298 0.645516112135 -1157.89022882132 -0.698972308341 -1157.94560633494 -0.055377513621 -1157.95374660272 -0.008140267776 -1157.95481321180 -0.001066609082 -1157.95500720624 -0.000193994440 -1157.95504411220 -0.000036905958 -1157.95504693602 -0.000002823822 -1157.95519397470 -0.000147038678 -1157.95519409609 -0.000000121389 -1157.95519407700 0.000000019086 -1157.95519421760 -0.000000140597 -1157.95519422260 -0.000000004999 -1157.95519422282 -0.000000000221 -1157.95519422283 -0.000000000015 -1157.95519422285 -0.000000000016 -1157.95519422 19 1.153942204322e+03 -5.117113584422e+03 1.606426120095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12055580e+00 -2.42332193e-01 -5.45973978e-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 25 26 27 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018060110 0.028102113 0.033320354 -0.004432809 0.002292068 0.004868372 0.036002832 -0.026932982 -0.044754773 -0.043367261 0.017648005 0.038119152 -0.005004505 0.003703544 0.004704279 -0.006350277 0.002840236 -0.002082749 -0.008228636 -0.008290567 -0.011605910 0.016398901 -0.000771987 -0.002637669 0.010258212 -0.013522676 -0.016667876 0.013123726 -0.002843169 -0.003007373 -0.001951876 -0.009669491 -0.008910344 0.019277069 0.001784683 0.005095672 0.002495611 0.002270416 0.005539825 0.005767950 -0.000515961 -0.006493756 -0.005795641 -0.003056211 0.008702555 -0.002379342 0.000624198 -0.009444512 -0.011532820 -0.000863097 -0.001502785 0.001786108 0.003320811 0.004388041 0.002986839 0.000765097 0.002047203 0.004301727 0.000988275 -0.002496441 -0.002758125 -0.000972871 0.003399011 -0.001997480 0.000765600 -0.004360849 -0.005242232 0.000139664 -0.000780373 0.009840806 -0.001781632 -0.002117212 -0.009831311 0.003580363 0.004074774 -0.000139274 -0.006580477 -0.006670402 0.004831918 0.006976048 0.009273785 0.044754773 0.012681931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.97075657488 -1157.97078866034 -0.000032085461 -1157.97078864565 0.000000014689 -1157.97078894101 -0.000000295362 -1157.97078918398 -0.000000242965 -1157.97078919923 -0.000000015252 -1157.97078919959 -0.000000000361 -1157.97078919973 -0.000000000136 -1157.97078919970 0.000000000032 -1157.97078920 9 1.153338719450e+03 -5.094693207718e+03 1.595609245663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700669 -14.034933 -14.029107 -14.022535 -14.014044 -13.994242 -9.996616 -9.991740 -9.978973 -9.942812 -9.929788 -9.915709 -9.908058 -9.907609 -9.906108 -9.904240 -9.902962 -9.179651 -7.005805 -6.992092 -6.990467 -0.931904 -0.905549 -0.860205 -0.809486 -0.794756 -0.777449 -0.734848 -0.700644 -0.675231 -0.668863 -0.623199 -0.578675 -0.571336 -0.544642 -0.519553 -0.514432 -0.502617 -0.469449 -0.463536 -0.437131 -0.433175 -0.419535 -0.401848 -0.397302 -0.394873 -0.383006 -0.372900 -0.368241 -0.361064 -0.331840 -0.324891 -0.319639 -0.308972 -0.302568 -0.297019 -0.264068 -0.247634 -0.229067 -0.226250 -0.225673 -0.214553 -0.179289 -0.167366 -0.105237 -0.042112 -0.035677 -0.021187 -0.014381 0.001695 0.050241 0.070938 0.100069 0.100669 0.103529 0.110627 0.114819 0.133029 0.141060 0.141536 0.159012 0.163399 0.177750 0.180066 0.194021 0.204122 0.215808 0.226830 0.228190 0.233141 0.258507 0.259988 0.264563 0.275327 0.278869 0.282068 0.296603 0.308861 0.324644 0.334667 0.335912 0.344667 0.347545 0.348803 0.359811 0.368314 0.374119 0.383041 0.387979 0.394536 0.395683 0.398448 0.402328 0.407515 0.411093 0.419767 0.430079 0.433749 0.440405 0.442252 0.453929 0.464838 0.473480 0.480275 0.487916 0.500514 0.524295 0.545821 0.551331 0.584862 0.587836 0.593365 0.598375 0.608137 0.626606 0.638318 0.645681 0.651777 0.657129 0.677517 0.679669 0.697886 0.717899 0.725386 0.735247 0.780445 0.799919 0.812046 0.855177 0.871130 0.902244 0.909503 0.915056 0.929231 0.941208 0.971461 0.978393 0.993990 1.009752 1.036445 1.041605 1.070727 1.076722 1.118074 1.131023 1.179727 1.189716 1.213509 1.267119 1.293209 1.314396 1.325743 1.458402 1.481165 1.488033 1.528939 1.589748 5.881790 5.915159 5.951370 8.863558 22.266307 22.284171 22.497702 22.543806 22.555117 22.564418 22.636728 22.650398 22.672889 22.726492 22.771242 31.447367 31.489822 31.507856 31.561281 31.617983 217.771176 137.016809 22.045246 22.045915 22.045739 22.045197 22.045680 15.958027 15.956619 15.956820 15.953888 15.955188 15.953732 15.956142 15.956245 15.956081 15.954945 15.954774 21.398176 20.478562 20.497060 20.498686 2.046785 1.882086 1.917334 2.001772 2.194222 1.743719 2.006339 2.070460 1.627238 1.758352 1.855861 1.674909 1.722625 1.470086 1.617464 1.408383 1.549024 1.324544 1.685640 1.490085 1.586984 1.523576 1.355191 1.188152 1.512870 1.409155 1.196295 2.024860 1.355840 1.406057 1.409125 1.481165 1.569478 1.431944 1.479896 2.384410 1.767446 1.545222 1.417663 1.614155 1.723676 1.590945 2.018793 1.811850 1.773328 1.392361 1.684485 2.736492 1.864452 1.326116 1.434423 1.267145 2.050443 1.269826 1.793873 1.375746 1.199402 1.494675 1.224199 1.496996 1.466405 2.358256 1.800988 1.498031 1.441970 1.181782 1.724864 1.450847 1.401540 1.152443 1.258915 1.646715 1.826099 1.306044 1.422797 1.483134 2.115368 1.462653 1.441014 1.400424 1.662635 1.632986 1.473068 1.873607 1.907002 1.762881 1.822602 1.721487 1.935466 1.609994 2.157831 2.210266 1.590325 2.211191 2.133393 2.525553 2.572623 2.033990 2.121147 2.383712 2.062483 1.920737 1.706468 1.884468 2.390534 2.671246 1.943976 3.115662 2.306996 2.288210 2.246312 2.077411 3.042536 2.910479 2.569475 2.366819 1.995759 2.182526 2.527670 2.350221 2.255913 2.611419 2.756520 2.562673 2.602359 2.679190 2.796236 2.780838 2.719763 2.912265 2.849926 3.022857 2.954447 2.868866 2.802290 2.825187 2.930091 3.016585 2.877847 2.999403 2.799590 2.772922 2.973624 2.616554 2.919910 2.998339 2.543523 2.739932 2.807497 2.990007 3.508483 3.623473 3.774716 3.274007 4.024325 4.204463 16.517991 16.579721 16.508814 34.886718 57.412567 57.412450 57.405095 57.409402 57.405657 57.405588 57.392213 57.395712 57.396103 57.386340 57.380862 80.072880 80.083024 80.078277 80.070752 80.042029 561.985387 1.153338719450D+03 PT1785.900S Tue Jan 9 15:22:19 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22400 0.97496 1.00947 1.09745 0.91466 1.80029 1.79766 1.78927 0.22715 0.22802 0.22849 0.89592 0.85516 0.75049 0.87786 0.87742 0.70762 1.15960 0.83051 0.87269 0.72608 0.96672 0.97058 1.03786 0.00716 0.28991 0.22196 1.15982 0.83013 0.88932 0.81385 0.92590 0.87810 1.07752 0.04314 0.28879 0.23005 1.15997 0.82995 0.90176 0.87427 0.90675 0.85464 1.07304 0.03414 0.27005 0.21265 1.15906 0.83130 0.82099 0.75057 1.01168 1.13093 1.01289 0.18786 0.44278 0.26580 1.15906 0.83133 0.81879 0.75042 0.95548 1.15267 1.04368 0.18398 0.45981 0.27452 1.17420 0.81410 0.75008 0.32334 0.84986 0.89075 0.88729 0.03096 0.16156 -0.00792 1.17445 0.81403 0.78002 0.28452 0.88783 0.79239 0.85425 0.08034 0.16110 0.10483 1.17452 0.81395 0.75110 0.65045 0.91483 0.80355 0.80518 -0.00368 0.16987 0.01016 1.17424 0.81418 0.74047 0.50790 0.89282 0.86928 0.89915 0.03588 0.24098 0.17235 1.17445 0.81420 0.78092 0.25338 0.85088 0.80340 0.88155 -0.05995 0.16938 0.13782 1.17443 0.81404 0.77319 0.35132 0.85336 0.79325 0.92465 -0.01105 0.20961 -0.06233 1.17441 0.81406 0.75745 0.54956 0.91995 0.74801 0.93522 0.04272 0.23006 0.17619 1.17438 0.81411 0.75449 0.52643 0.93203 0.75750 0.92263 0.05790 0.23214 0.12448 1.17442 0.81418 0.75645 0.51721 0.92494 0.75952 0.92088 0.04463 0.24168 0.05040 1.17442 0.81415 0.75613 0.52340 0.91408 0.75795 0.93042 -0.02907 0.24639 0.11625 1.17443 0.81417 0.75750 0.53035 0.93766 0.75396 0.90504 0.14401 0.23777 -0.01180 0.50938 0.24235 0.51181 0.23378 0.51281 0.24285 0.51578 0.25577 0.51580 0.26052 0.51572 0.25624 0.48878 0.19050 0.47896 0.17334 0.48723 0.18200 0.49311 0.18623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N N N C C C C C C C C C C C H H H H H H H H H H 0.000278 -0.083063 -0.136614 -0.117216 -0.613837 -0.629723 0.125774 0.066242 -0.089922 -0.347246 0.193965 0.179530 -0.347637 -0.296077 -0.204308 -0.204117 -0.243080 0.248276 0.254407 0.244337 0.228452 0.223682 0.228045 0.320723 0.347699 0.330772 0.320655 0.00000 1.14673103e+00 -2.95173473e-01 -6.51038647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9147 -0.7503 -1.6548 3.4346 -66.2622 -109.2616 -97.2287 1.9770 4.0231 5.4204 24.6553 -18.3441 -6.3112 1.9770 4.0231 5.4204 118.8288 -9.8804 -110.5929 4.0108 7.6597 -0.0171 -12.5865 -14.8393 -37.7321 5.9178 -4503.6980 -380.3422 -1136.4645 41.9181 68.8912 -24.1889 -243.4962 -79.3290 -190.0208 -1219.7309 -1135.9436 -245.6534 -1.4269 -25.3471 -17.6815 0 -1157.9707892 9.606E-9 4.202E-5 18.3306119,-13.6383705,-4.6922415,1.4698783,2.9910502,4.0299677 C01 [X(C11H10Cl1N5)] 1.146731 -0.2951735 -0.6510386 @ -0.000002378 0.000025702 0.000064439 0.000043876 0.000025172 0.000039823 0.000085489 -0.000086127 -0.000080506 -0.000089204 0.000021655 0.000094073 -0.000036200 -0.000004924 -0.000145493 0.000078714 -0.000003064 0.000045883 0.000033607 0.000055530 0.000002647 -0.000050086 0.000005616 0.000050259 0.000056717 -0.000055232 -0.000121388 -0.000052440 0.000030891 0.000066451 -0.000028944 -0.000019892 -0.000051464 -0.000020294 0.000009449 0.000021548 0.000031751 0.000002866 -0.000036413 -0.000069983 -0.000005147 -0.000042506 -0.000004523 -0.000007174 -0.000029422 0.000033737 0.000003674 0.000016317 0.000022624 0.000000745 0.000014538 -0.000005523 -0.000022161 -0.000006548 -0.000019943 -0.000000515 -0.000002995 -0.000000208 0.000001149 0.000015545 0.000001168 -0.000010161 -0.000012416 0.000010798 0.000004305 0.000011040 0.000008304 0.000002048 0.000014289 0.000013600 0.000005267 0.000054213 0.000002822 0.000006800 0.000040981 -0.000015497 0.000008678 0.000011792 -0.000027981 0.000004849 -0.000034685 237.60419999999988 AuxInfo=1/0/N:17,15,16,13,14,10,12,9,11,7,8,1,6,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27ClN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s2s5s7;s1s7;s9;s2s6s10;s4;s12;s12;s13;s14;s15s16;s10;s13;s14;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000237848 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.60419999999988 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,12,9,11,7,8,1,6,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27ClN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s2s5s7;s1s7;s9;s2s6s10;s4;s12;s12;s13;s14;s15s16;s10;s13;s14;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23746.inp" -scrdir="/scratch/" chk=000237848-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 000237848 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000045 0.081208 0.022721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.7744543001 198 460 198 64 64 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60419999999988 AuxInfo=1/0/N:17,15,16,13,14,10,12,9,11,7,8,1,6,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27ClN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s2s5s7;s1s7;s9;s2s6s10;s4;s12;s12;s13;s14;s15s16;s10;s13;s14;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.645701 0.000000 3.378602 3.680863 0.000000 3.020365 4.814860 1.315459 0.000000 5.279336 2.332227 2.663501 3.971306 0.000000 5.171659 2.326518 5.582455 6.474297 4.658290 0.000000 2.849015 2.497999 1.400668 2.339660 2.432205 4.204699 0.000000 4.155470 1.361379 2.389373 3.609887 1.369055 3.572176 1.462943 0.000000 1.812109 2.836752 2.586618 2.999768 3.691401 3.699366 1.430038 2.437792 0.000000 2.728177 2.458425 3.822128 4.387459 4.152700 2.446339 2.471348 2.783732 1.399356 0.000000 4.069584 1.364339 4.207842 5.101139 3.574369 1.379712 2.825510 2.335551 2.427664 1.431572 0.000000 4.323595 5.988705 2.308226 1.432782 4.694348 7.813316 3.615097 4.686668 4.422634 5.803415 6.433798 0.000000 4.708283 7.196669 3.570931 2.404361 6.061069 8.852553 4.740349 5.946593 5.274576 6.670714 7.486816 1.421581 0.000000 5.518081 6.285180 2.812718 2.542661 4.548127 8.340468 4.205401 4.929458 5.291670 6.596678 6.979316 1.425145 2.459558 0.000000 6.098858 8.430146 4.756408 3.716766 7.062934 10.189167 6.024218 7.131824 6.655089 8.053410 8.815047 2.456128 1.410071 2.835989 0.000000 6.737057 7.666136 4.214089 3.802006 5.818211 9.745774 5.610190 6.308149 6.664359 7.988500 8.386251 2.451138 2.825878 1.407939 2.451228 0.000000 6.990816 8.639500 5.017133 4.264712 6.964324 10.594142 6.391723 7.290207 7.256619 8.637405 9.216174 2.836507 2.447637 2.453945 1.415395 1.418357 0.000000 2.828875 3.441168 4.742661 5.115248 5.244840 2.719791 3.461896 3.876006 2.170468 1.092667 2.206191 6.543647 7.260827 7.455173 8.663564 8.822610 9.365539 0.000000 4.145237 7.271498 3.854032 2.557407 6.461608 8.694978 4.789339 6.125596 5.031965 6.391267 7.367901 2.163241 1.094932 3.439123 2.193353 3.920363 3.451315 6.841230 0.000000 5.649632 5.610336 2.539742 2.799497 3.696851 7.771877 3.830888 4.270666 5.081719 6.272928 6.451026 2.177878 3.445613 1.094484 3.930251 2.185044 3.452277 7.216946 4.330716 0.000000 6.641463 9.358207 5.711189 4.578519 8.092031 11.016679 6.913061 8.089427 7.408961 8.798456 9.655024 3.447725 2.174343 3.931563 1.095578 3.445312 2.181115 9.321568 2.531643 5.025795 0.000000 7.662965 8.116654 4.904032 4.706301 6.093229 10.287761 6.271303 6.774868 7.430100 8.699570 8.959015 3.445265 3.922097 2.172415 3.442750 1.096289 2.180056 9.589045 5.016562 2.519359 4.348970 0.000000 8.052679 9.691013 6.094319 5.360077 7.938345 11.675116 7.476025 8.336053 8.351816 9.732470 10.298508 3.932268 3.441114 3.444470 2.182555 2.183765 1.095766 10.457840 4.362107 4.357144 2.515135 2.509575 0.000000 6.178154 2.513479 3.679002 4.985538 1.016541 4.721513 3.359662 2.066947 4.501843 4.728655 3.871595 5.656908 7.033720 5.386818 7.983834 6.581829 7.792917 5.799133 7.463374 4.458859 9.026261 6.733926 8.724397 0.000000 5.324397 3.246947 2.220438 3.445909 1.020631 5.560741 2.560376 2.049090 3.970133 4.715561 4.379910 3.915314 5.304090 3.605435 6.200971 4.830786 6.008402 5.797113 5.827399 2.730180 7.252574 5.085111 6.958306 1.792927 0.000000 6.075855 2.477763 6.065326 7.079838 4.688840 1.017854 4.751082 3.834877 4.490781 3.354566 2.064351 8.353585 9.476148 8.740816 10.771773 10.130101 11.070503 3.730181 9.405014 8.073812 11.647183 10.584091 12.134101 4.530478 5.667604 0.000000 5.264623 3.267610 6.234285 6.992292 5.591430 1.015721 4.834328 4.422815 4.058975 2.675605 2.100214 8.380329 9.320660 9.024257 10.691825 10.431932 11.198616 2.521390 9.056431 8.530127 11.459929 11.034053 12.289286 5.715106 6.452732 1.762504 0.000000 C11H10ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.60419999999988 AuxInfo=1/0/N:17,15,16,13,14,10,12,9,11,7,8,1,6,5,2,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2,17.2/rA:27ClN2N2N2NNC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;;s3;s2s5s7;s1s7;s9;s2s6s10;s4;s12;s12;s13;s14;s15s16;s10;s13;s14;s15;s16;s17;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9306764 0.2105275 0.1726690 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= 8001 NPrTT= 40856 LenC2= 6906 LenP2D= 22435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1157.72088416230 -1157.73396924490 -0.013085082593 -1157.86740608148 -0.133436836590 -1157.47464431170 0.392761769789 -1157.93799135485 -0.463347043154 -1157.96247807006 -0.024486715212 -1157.96904621189 -0.006568141826 -1157.97067186636 -0.001625654471 -1157.97069673359 -0.000024867231 -1157.97070581645 -0.000009082862 -1157.97079439860 -0.000088582146 -1157.97079437496 0.000000023637 -1157.97079455688 -0.000000181920 -1157.97079467149 -0.000000114610 -1157.97079472283 -0.000000051336 -1157.97079472625 -0.000000003419 -1157.97079472638 -0.000000000131 -1157.97079472642 -0.000000000047 -1157.97079472640 0.000000000022 -1157.97079473 19 1.153338583432e+03 -5.094692768143e+03 1.595608935685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022971. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.02D-14 1.19D-09 XBig12= 2.52D+03 4.21D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.02D-14 1.19D-09 XBig12= 5.58D+02 4.80D+00. 81 vectors produced by pass 2 Test12= 1.02D-14 1.19D-09 XBig12= 2.50D+00 1.49D-01. 81 vectors produced by pass 3 Test12= 1.02D-14 1.19D-09 XBig12= 1.37D-03 4.16D-03. 68 vectors produced by pass 4 Test12= 1.02D-14 1.19D-09 XBig12= 3.18D-07 4.34D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.19D-09 XBig12= 2.75D-11 4.52D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.19D-09 XBig12= 2.72D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 407 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.450 6.142 177.458 -1.202 -6.009 65.991 964.378 47.585 384.670 -6.929 -18.282 100.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1427.400S Tue Jan 9 15:31:30 2018 -100.70068 -14.03493 -14.02911 -14.02252 -14.01405 -13.99425 -9.99662 -9.99175 -9.97898 -9.94282 -9.92979 -9.91572 -9.90806 -9.90761 -9.90611 -9.90424 -9.90296 -9.17966 -7.00581 -6.99210 -6.99048 -0.93190 -0.90555 -0.86021 -0.80949 -0.79476 -0.77745 -0.73485 -0.70065 -0.67523 -0.66886 -0.62320 -0.57868 -0.57134 -0.54464 -0.51956 -0.51444 -0.50262 -0.46945 -0.46354 -0.43713 -0.43318 -0.41954 -0.40185 -0.39731 -0.39488 -0.38301 -0.37290 -0.36825 -0.36106 -0.33184 -0.32489 -0.31964 -0.30897 -0.30257 -0.29702 -0.26407 -0.24763 -0.22907 -0.22625 -0.22568 -0.21456 -0.17929 -0.16736 -0.10524 -0.04212 -0.03568 -0.02119 -0.01439 0.00170 0.05024 0.07094 0.10006 0.10067 0.10353 0.11062 0.11481 0.13303 0.14106 0.14154 0.15901 0.16339 0.17775 0.18005 0.19400 0.20411 0.21580 0.22682 0.22817 0.23313 0.25852 0.25996 0.26455 0.27531 0.27883 0.28204 0.29662 0.30886 0.32462 0.33467 0.33591 0.34464 0.34755 0.34877 0.35979 0.36828 0.37409 0.38303 0.38797 0.39450 0.39566 0.39841 0.40233 0.40752 0.41107 0.41974 0.43007 0.43374 0.44038 0.44225 0.45394 0.46481 0.47346 0.48025 0.48792 0.50051 0.52428 0.54582 0.55133 0.58487 0.58782 0.59335 0.59840 0.60813 0.62660 0.63831 0.64569 0.65178 0.65716 0.67754 0.67969 0.69789 0.71789 0.72541 0.73523 0.78044 0.79992 0.81205 0.85519 0.87114 0.90225 0.90949 0.91505 0.92922 0.94121 0.97145 0.97840 0.99395 1.00976 1.03646 1.04158 1.07074 1.07673 1.11803 1.13099 1.17973 1.18971 1.21352 1.26710 1.29320 1.31438 1.32573 1.45841 1.48116 1.48803 1.52895 1.58976 5.88182 5.91516 5.95143 8.86357 22.26630 22.28417 22.49769 22.54380 22.55512 22.56441 22.63673 22.65039 22.67289 22.72649 22.77124 31.44737 31.48983 31.50786 31.56128 31.61799 217.77117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl N N N N N C C C C C C C C C C C H H H H H H H H H H 0.000235 -0.083022 -0.136580 -0.117172 -0.613777 -0.629728 0.125725 0.066246 -0.089824 -0.347307 0.193841 0.179508 -0.347727 -0.295999 -0.204312 -0.204157 -0.243063 0.248309 0.254425 0.244342 0.228448 0.223706 0.228039 0.320719 0.347696 0.330769 0.320659 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl N N N N N C C C C C C C C C C C 0.000235 -0.083022 -0.136580 -0.117172 0.054637 0.021700 0.125725 0.066246 -0.089824 -0.098998 0.193841 0.179508 -0.093302 -0.051657 0.024137 0.019549 -0.015024 0.00000 -1.13368594e+00 -7.35430815e-01 1.62395151e-02 4.15449558e+02 6.14151286e+00 1.77458431e+02 -1.20189188e+00 -6.00852789e+00 6.59906214e+01 -6.4387 -3.3927 -0.0026 -0.0010 -0.0010 0.3267 18.7942 36.7351 56.3500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7495 36.7283 56.3492 87.2129 161.2184 166.7731 192.7041 221.6680 239.8236 242.6157 262.5800 308.0908 376.3823 394.3849 407.1494 410.7354 447.1552 490.3262 498.8766 512.9981 518.6938 560.4411 580.1949 596.7681 610.1223 631.7140 652.3217 675.2845 692.1580 762.7666 780.6338 793.4821 803.8570 829.6930 846.5225 892.5386 930.8647 977.5078 979.5189 984.7890 994.5238 1004.2968 1014.4054 1074.7898 1114.5897 1141.3397 1165.1934 1168.7575 1194.6909 1245.2885 1303.6502 1345.1676 1353.2055 1385.8606 1390.1425 1438.6710 1440.6511 1462.9633 1470.1722 1515.4622 1571.3099 1579.5898 1593.1762 1600.8617 1621.0819 3124.1847 3135.7288 3151.4372 3161.8042 3168.0754 3169.7201 3505.3844 3551.0174 3684.0274 3706.0005 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6.4492 6.4653 6.5139 7.5666 7.7632 8.8237 8.9400 0.0235 1.7567 1.1690 1.1606 2.5164 0.8581 0.8419 13.3489 1.2176 0.4051 4.0126 10.9452 0.4885 1.7515 0.5311 185.2690 34.3795 16.1574 11.2253 273.9684 11.9981 5.6927 10.6869 36.4016 0.8085 1.7529 45.2876 14.5825 52.2710 29.1163 40.8470 8.0988 48.0804 27.6198 0.3843 8.6200 7.1880 12.7221 4.3241 0.0747 0.5811 9.4626 9.2041 14.2699 10.9965 0.4121 5.6630 0.1038 5.1023 5.3823 3.0835 533.1487 11.4390 4.1215 20.0639 43.4065 1.6788 17.9001 57.1081 50.7099 407.3640 8.6193 742.3696 10.1266 587.2060 4.6686 10.8789 24.2823 24.0621 3.7983 33.6234 40.8098 231.1119 78.5457 38.5866 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.12 0.01 0.00 -0.05 0.00 0.01 -0.01 0.00 0.01 -0.08 0.01 0.01 -0.10 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 -0.06 -0.24 -0.02 0.07 0.21 0.00 -0.07 -0.21 -0.02 0.06 0.24 -0.01 -0.01 0.03 0.00 -0.01 0.08 0.02 -0.10 -0.42 -0.02 0.13 0.38 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