Gaussian 09 GINC-KIMIK2030 CBGUSER 000222364 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 207.5501999999999 0 1 AuxInfo=1/0/N:14,12,9,11,13,10,8,7,1,5,6,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6;s8s10;s9s10;s2s5;s13;s9;s11;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28974.inp" -scrdir="/scratch/" chk=000222364.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 000222364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 11 12 13 14 14 14 8 13 6 6 7 13 18 10 8 9 11 12 15 11 12 16 17 14 19 20 21 1.7196 1.2093 1.2203 1.2207 1.4131 1.4311 1.0275 1.4726 1.4223 1.4127 1.3898 1.3881 1.1005 1.4036 1.4068 1.0989 1.0979 1.4982 1.0998 1.1055 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 3 3 4 5 5 8 1 1 7 7 7 12 6 6 11 8 8 10 9 9 10 2 2 5 13 13 13 19 19 20 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 14 14 14 13 18 18 4 10 10 8 9 9 7 11 11 12 15 15 11 12 12 10 16 16 10 17 17 5 14 14 19 20 21 20 21 21 125.9968 116.7877 117.2155 124.8276 117.5964 117.5759 119.3936 122.3839 118.2226 120.5774 117.9526 121.4701 120.7151 119.8199 119.465 119.4823 119.7807 120.7369 118.9335 121.0505 120.016 119.9219 120.5905 119.4876 122.0137 124.9157 113.0707 112.851 109.8153 112.8488 106.5432 107.8592 106.5424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 18 18 7 7 18 18 3 3 4 4 5 5 9 9 5 5 8 8 1 1 7 7 7 7 15 15 6 6 12 12 6 6 11 11 2 2 2 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 8 9 8 9 2 14 2 14 11 12 11 12 1 11 1 11 12 15 12 15 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 17 19 20 21 19 20 21 -179.9901 0.011 0.0081 -179.9908 -0.0005 -180.0 -179.9987 0.0019 -179.9906 0.0095 0.01 -179.9899 0.0022 -179.9982 -179.9989 0.0007 179.998 -0.0028 -0.001 179.9983 179.9997 -0.0001 0.0001 -179.9997 0.0003 -179.9993 -179.9989 0.0015 179.9993 -0.0009 -0.0008 179.999 -179.9996 0.0 0.0005 -179.9999 118.7155 0.0119 -118.6893 -61.285 -179.9886 61.3102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4684 LenP2D= 15836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.54D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00731 0.00789 0.00985 0.01280 0.01398 0.01519 0.01633 0.01770 0.01902 0.02002 0.02039 0.02086 0.02109 0.02146 0.02152 0.07176 0.07502 0.09771 0.14156 0.15261 0.16000 0.16000 0.16000 0.16009 0.16010 0.18664 0.21743 0.22670 0.23538 0.24720 0.24973 0.25000 0.25000 0.25016 0.25913 0.28801 0.31910 0.33067 0.33532 0.33707 0.33727 0.33823 0.33928 0.34204 0.38024 0.39861 0.40779 0.42397 0.43175 0.43921 0.44204 0.45814 0.47899 0.59283 0.74343 0.95160 0.99313 RFO step: Lambda=-9.13860397D-06 EMin= 7.31045083D-03 1 2 3 0.00155975 0.00000174 0.00000000 0.00000124 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.46016 2.38332 2.44215 2.44434 2.65732 2.66454 1.93930 2.79461 2.69981 2.69547 2.63780 2.65374 2.06171 2.66933 2.66675 2.06420 2.06488 2.88186 2.08935 2.07641 2.08935 2.24271 2.00656 2.03392 2.16799 2.05674 2.05844 2.07478 2.15529 2.05311 2.07479 2.06666 2.14174 2.10534 2.06171 2.11614 2.06895 2.09000 2.12424 2.05562 2.13262 2.09494 2.08633 2.11262 2.08423 2.15179 2.15398 1.97741 1.94056 1.89718 1.94052 1.89965 1.88555 1.89963 -3.14158 0.00004 0.00007 -3.14151 0.00007 -3.14150 -3.14157 0.00004 -3.14017 0.00141 -0.00132 3.14026 0.00002 -3.14156 3.14159 0.00002 3.14156 -0.00001 -0.00001 -3.14159 3.14159 0.00002 -0.00002 3.14159 0.00001 -3.14159 3.14158 -0.00001 -3.14159 -0.00002 0.00002 3.14159 -3.14159 0.00001 -0.00001 3.14159 2.09105 0.00028 -2.09046 -1.05056 -3.14134 1.05111 0.00022 -0.00020 -0.00055 -0.00049 -0.00006 -0.00018 -0.00002 -0.00065 0.00007 0.00005 -0.00021 -0.00021 -0.00001 0.00029 0.00028 -0.00001 0.00003 -0.00021 0.00000 0.00010 0.00000 -0.00027 0.00004 0.00023 -0.00033 0.00017 0.00016 0.00023 -0.00010 -0.00013 0.00003 -0.00024 0.00022 -0.00002 -0.00001 0.00003 0.00016 0.00015 -0.00031 0.00000 0.00005 -0.00005 0.00024 -0.00009 -0.00015 -0.00017 -0.00004 0.00021 0.00007 0.00000 0.00007 -0.00004 -0.00007 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00013 0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00129 -0.00016 -0.00067 -0.00059 0.00003 -0.00058 -0.00004 -0.00304 -0.00012 0.00034 -0.00064 -0.00059 -0.00010 0.00103 0.00084 -0.00008 0.00012 -0.00099 -0.00002 0.00035 -0.00002 -0.00103 -0.00051 0.00154 -0.00170 0.00093 0.00078 0.00075 0.00028 -0.00103 -0.00027 -0.00123 0.00151 -0.00024 -0.00005 0.00029 0.00090 0.00085 -0.00175 -0.00007 0.00061 -0.00055 0.00157 -0.00044 -0.00113 -0.00045 -0.00068 0.00113 0.00076 -0.00021 0.00076 -0.00046 -0.00042 -0.00047 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00144 -0.00143 0.00130 0.00131 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00022 0.00003 0.00027 -0.00022 0.00002 0.00027 0.00129 -0.00016 -0.00067 -0.00059 0.00003 -0.00058 -0.00004 -0.00304 -0.00012 0.00034 -0.00064 -0.00059 -0.00010 0.00103 0.00084 -0.00008 0.00012 -0.00099 -0.00002 0.00035 -0.00002 -0.00103 -0.00051 0.00154 -0.00170 0.00093 0.00077 0.00075 0.00028 -0.00103 -0.00027 -0.00123 0.00151 -0.00024 -0.00005 0.00029 0.00090 0.00085 -0.00175 -0.00007 0.00061 -0.00055 0.00157 -0.00044 -0.00113 -0.00045 -0.00068 0.00113 0.00076 -0.00021 0.00076 -0.00046 -0.00042 -0.00047 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00144 -0.00143 0.00130 0.00131 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00022 0.00003 0.00027 -0.00022 0.00002 0.00027 3.46146 2.38316 2.44149 2.44375 2.65735 2.66396 1.93927 2.79157 2.69969 2.69581 2.63716 2.65315 2.06162 2.67036 2.66759 2.06412 2.06499 2.88087 2.08933 2.07676 2.08933 2.24167 2.00605 2.03546 2.16630 2.05767 2.05922 2.07553 2.15557 2.05208 2.07452 2.06542 2.14324 2.10510 2.06166 2.11642 2.06984 2.09085 2.12250 2.05555 2.13324 2.09440 2.08790 2.11219 2.08310 2.15134 2.15330 1.97854 1.94132 1.89697 1.94127 1.89918 1.88513 1.89917 3.14158 0.00002 0.00005 -3.14152 0.00007 -3.14149 -3.14157 0.00005 3.14158 -0.00002 -0.00001 3.14158 0.00001 -3.14155 3.14158 0.00002 3.14155 -0.00002 -0.00002 -3.14159 -3.14156 0.00003 0.00000 3.14159 0.00000 -3.14158 3.14157 0.00000 3.14157 -0.00002 -0.00001 3.14158 -3.14157 0.00001 0.00001 3.14159 2.09084 0.00030 -2.09018 -1.05079 -3.14132 1.05138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000649 0.000154 0.005745 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.569300e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 11 12 13 14 14 14 8 13 6 6 7 13 18 10 8 9 11 12 15 11 12 16 17 14 19 20 21 1.831 1.2612 1.2923 1.2935 1.4062 1.41 1.0262 1.4788 1.4287 1.4264 1.3959 1.4043 1.091 1.4126 1.4112 1.0923 1.0927 1.525 1.1056 1.0988 1.1056 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 13 3 3 4 5 5 8 1 1 7 7 7 12 6 6 11 8 8 10 9 9 10 2 2 5 13 13 13 19 19 20 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 14 14 14 13 18 18 4 10 10 8 9 9 7 11 11 12 15 15 11 12 12 10 16 16 10 17 17 5 14 14 19 20 21 20 21 21 128.4976 114.9674 116.535 124.217 117.8427 117.9402 118.8762 123.4892 117.6346 118.8769 118.4106 122.7124 120.627 118.1273 121.2457 118.5419 119.7481 121.71 117.7781 122.1904 120.0315 119.5378 121.0445 119.4178 123.2885 123.4142 113.2973 111.1857 108.7002 111.1835 108.8418 108.0341 108.8409 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 18 18 7 7 18 18 3 3 4 4 5 5 9 9 5 5 8 8 1 1 7 7 7 7 15 15 6 6 12 12 6 6 11 11 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 7 7 7 7 13 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 8 9 8 9 2 14 2 14 11 12 11 12 1 11 1 11 12 15 12 15 10 16 10 16 10 17 10 17 8 16 8 16 9 17 9 17 19 20 21 19 20 180.001 0.0021 0.0038 -179.9951 0.0039 -179.9947 -179.9989 0.0026 180.0815 0.0808 -0.0754 179.9239 0.0009 -179.998 179.9999 0.001 179.9983 -0.0008 -0.0006 -179.9997 -180.0001 0.001 -0.0012 180.0 0.0004 -180.0 179.9995 -0.0008 180.0002 -0.0009 0.001 179.9999 -179.9999 0.0005 -0.0006 179.9997 119.8086 0.0159 -119.7743 -60.1929 -179.9856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.5501999999999 AuxInfo=1/0/N:14,12,9,11,13,10,8,7,1,5,6,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6;s8s10;s9s10;s2s5;s13;s9;s11;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.268563 0.000000 6.232376 6.810410 0.000000 5.203217 7.488770 2.163547 0.000000 3.001004 2.312004 6.359051 6.350106 0.000000 5.150325 6.541691 1.220312 1.220746 5.696626 0.000000 2.732832 2.905092 4.965913 4.970929 1.413064 4.284020 0.000000 1.719572 4.315849 4.712284 4.120176 2.448002 3.753034 1.422342 0.000000 4.027314 2.779069 4.127201 4.725646 2.476086 3.764138 1.412747 2.432982 0.000000 3.976545 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0.00513 -0.00933 -0.04801 0.00988 -0.03064 0.07501 0.17123 0.22231 -0.02052 0.22621 0.17904 -0.92677 0.04687 0.93768 0.46538 -0.19480 0.48337 0.47802 0.23633 1.74475 0.01472 -0.06238 0.37891 0.37116 0.31400 -0.42483 0.24509 0.01174 0.22098 -0.25891 0.13120 0.13699 0.03364 -0.05505 -0.08566 0.01482 0.25695 0.40806 0.08931 0.11142 -0.12521 -0.19717 -0.02592 -0.01970 -0.30996 -0.20074 -0.05566 0.13478 -0.23198 -0.16657 0.35442 0.03265 -0.01327 -0.13465 0.15068 -0.30477 0.18294 0.46918 0.17677 0.01934 0.02943 0.10329 -0.08067 -0.12705 -0.07368 -0.05327 0.25355 0.18241 -0.66018 -0.57079 0.34775 0.09733 -0.48013 0.48799 0.62701 -0.00917 0.80110 0.47839 -1.95031 0.91460 -0.61224 0.14577 -0.27976 -0.39474 0.46183 0.06195 -0.36695 -0.04830 0.18521 0.10942 0.03643 -0.10469 0.00214 -0.00608 0.00502 0.00519 -0.05985 -0.04512 -0.10956 0.01779 0.01734 -0.12430 0.02066 -0.00405 0.00829 -0.00091 0.00262 -0.00268 -0.00629 0.00009 -0.01216 1 Cl 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22404 0.97453 1.00949 1.08835 0.92960 1.80098 1.78527 1.80270 0.22685 0.22808 0.22743 0.90714 0.70849 0.92188 0.88756 0.56207 0.95885 1.13243 0.85925 0.97248 0.83707 1.32764 1.08634 1.00472 0.41684 0.20115 0.36457 1.13260 0.85893 0.98208 0.90505 1.33064 0.97195 1.04813 0.40495 0.19478 0.35511 1.13259 0.85894 0.98148 0.90477 1.22588 1.07652 1.04944 0.34477 0.25798 0.35662 1.15916 0.83111 0.82242 0.75985 0.95791 0.99467 1.15931 0.11925 0.17371 0.48947 1.15949 0.83052 0.90082 0.55658 1.03161 0.96951 0.98603 0.18689 0.05283 0.29493 1.17437 0.81399 0.76759 0.27253 0.82627 0.94687 0.80472 -0.10424 -0.32865 0.18094 1.17428 0.81391 0.73683 0.71184 0.94429 0.79965 0.87837 0.15757 -0.08341 0.27312 1.17432 0.81405 0.75092 0.55717 0.94467 0.92987 0.76633 0.02041 0.08413 0.23004 1.17433 0.81399 0.76647 0.35035 0.78869 0.94917 0.85957 -0.04133 -0.28745 0.22932 1.17433 0.81401 0.75118 0.54719 0.92371 0.94689 0.76287 0.11093 0.15770 0.19854 1.17436 0.81400 0.75326 0.57558 0.93025 0.95325 0.74109 0.11720 0.13728 0.21438 1.17454 0.81411 0.79848 0.21579 0.90461 0.85770 0.73176 0.04765 0.05824 0.14532 1.17414 0.81430 0.72444 0.72487 0.88220 0.94500 0.93434 0.15884 0.25166 0.20717 0.49751 0.18284 0.50063 0.19562 0.50471 0.20863 0.48782 0.19502 0.50542 0.24427 0.50208 0.22788 0.50542 0.24426 -6.3471 2.6942 0.0045 6.8952 -93.8248 -90.5642 -87.0729 -6.4474 -0.0158 -0.0100 -3.3374 -0.0769 3.4144 -6.4474 -0.0158 -0.0100 -147.2774 -53.0421 -0.1648 13.6763 21.5095 -0.0019 12.5020 -20.7708 -0.0332 0.0063 -3677.6340 -1171.7173 -91.9601 6.8640 -0.4126 27.9251 -1.2664 -0.2776 -1.3616 -871.2256 -586.5951 -216.9635 -0.7046 -0.1287 12.0836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.5501999999999 AuxInfo=1/0/N:14,12,9,11,13,10,8,7,1,5,6,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6;s8s10;s9s10;s2s5;s13;s9;s11;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.347016 0.000000 6.416380 6.997761 0.000000 5.319817 7.681096 2.285440 0.000000 3.015056 2.351768 6.431590 6.403630 0.000000 5.262152 6.683744 1.292331 1.293491 5.710310 0.000000 2.814334 2.977915 5.042601 5.040485 1.406193 4.305511 0.000000 1.831039 4.390359 4.779254 4.156327 2.441078 3.754053 1.428677 0.000000 4.131317 2.898510 4.187635 4.809764 2.495082 3.785351 1.426383 2.442564 0.000000 4.091327 5.308404 2.375350 2.377529 4.231690 1.478843 2.826675 2.404492 2.432582 0.000000 2.780874 5.391913 3.644787 2.761570 3.738941 2.485652 2.478916 1.395865 2.846034 1.412550 0.000000 4.636088 4.247102 2.783853 3.655675 3.766021 2.499882 2.459175 2.805050 1.404300 1.411181 2.466219 0.000000 4.384316 1.261198 7.250912 7.552700 1.410012 6.715616 2.536526 3.793109 3.072155 5.256602 5.005941 4.473526 0.000000 4.929900 2.456545 8.721316 8.851583 2.452487 8.108282 3.820917 4.856271 4.568526 6.632762 6.187061 5.959681 1.525014 0.000000 4.980177 2.163459 4.861901 5.787267 2.724780 4.676580 2.166140 3.426515 1.091011 3.431480 3.936841 2.179862 2.758308 4.275821 0.000000 2.930420 6.434049 3.972438 2.420484 4.623576 2.689153 3.476178 2.183160 3.938168 2.175528 1.092330 3.449853 5.957303 7.033343 5.029062 0.000000 5.728423 4.696904 2.445751 3.985174 4.668073 2.702156 3.455612 3.897435 2.179145 2.167984 3.446076 1.092687 5.166132 6.686823 2.533721 4.336563 0.000000 2.429830 3.232254 7.041971 6.699249 1.026236 6.180085 2.061262 2.549556 3.375225 4.728757 3.943842 4.520426 2.081868 2.518287 3.731995 4.648923 5.500701 0.000000 4.803111 3.179583 9.049299 9.021235 2.752123 8.361043 4.106778 4.969579 4.995920 6.892685 6.323067 6.342436 2.183298 1.105635 4.822899 7.090685 7.128517 2.562903 0.000000 6.012713 2.571858 9.360552 9.691486 3.374191 8.860661 4.657623 5.814205 5.173041 7.403109 7.097800 6.576757 2.146509 1.098789 4.667450 7.997262 7.179312 3.588625 1.792892 0.000000 4.803578 3.179382 9.048926 9.021039 2.752320 8.361074 4.106896 4.969823 4.995857 6.892735 6.323247 6.342374 2.183272 1.105637 4.822715 7.090924 7.128376 2.563299 1.789343 1.792883 0.000000 1.0370899 0.3361539 0.2542795 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= 155 155 155 156 156 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4670 LenP2D= 15743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.95D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1102.93161064387 -1102.29379183422 0.637818809643 -1100.58894217503 1.704849659188 -1103.11377362691 -2.524831451879 -1103.30852173792 -0.194748111009 -1103.30825633667 0.000265401256 -1103.32611941086 -0.017863074196 -1103.33109625759 -0.004976846732 -1103.33191432986 -0.000818072264 -1103.33212762981 -0.000213299956 -1103.33219961027 -0.000071980460 -1103.33223328772 -0.000033677447 -1103.33224001977 -0.000006732049 -1103.33224119728 -0.000001177506 -1103.33225530345 -0.000014106176 -1103.33225546440 -0.000000160947 -1103.33225543264 0.000000031758 -1103.33225548200 -0.000000049363 -1103.33225548866 -0.000000006651 -1103.33225549021 -0.000000001558 -1103.33225549032 -0.000000000109 -1103.33225549033 -0.000000000005 -1103.33225549033 -0.000000000002 -1103.33225549 23 1.100135442759e+03 -4.486861662006e+03 1.338445939060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49713674e+00 1.05997981e+00 1.75753119e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.020087871 0.045821639 0.000107205 0.008208545 -0.073368700 -0.000165009 0.030181268 -0.092282408 -0.000233626 0.055646987 0.080619202 0.000223909 -0.002299676 -0.002458493 -0.000003804 -0.069711761 0.010502902 0.000011275 -0.012597909 0.004054335 0.000005922 0.011681039 -0.035141004 -0.000083524 -0.008640138 -0.014995456 -0.000037713 -0.012197236 -0.001207400 -0.000007500 0.012378786 0.004468554 0.000014332 0.014198187 -0.007856350 -0.000016746 0.003690704 0.070831808 0.000162082 -0.021557180 -0.001292052 -0.000008315 0.003419159 0.008004209 0.000018903 -0.001877708 -0.003416617 -0.000008208 -0.000620095 0.003234994 0.000007713 0.001660910 -0.002242865 -0.000003906 0.002221592 0.003306990 0.002930669 0.004079786 0.000098875 0.000000875 0.002222612 0.003317838 -0.002914534 0.092282408 0.025217492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1103.35505614729 -1103.35505632240 -0.000000175112 -1103.35519897543 -0.000142653034 -1103.35519704136 0.000001934077 -1103.35519913811 -0.000002096753 -1103.35519915791 -0.000000019802 -1103.35519930696 -0.000000149048 -1103.35519930860 -0.000000001637 -1103.35519930887 -0.000000000276 -1103.35519930888 -0.000000000014 -1103.35519930889 -0.000000000009 -1103.35519931 11 1.099209460146e+03 -4.455445904197e+03 1.323289597935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -100.745150 -18.804280 -18.803982 -18.774116 -14.215843 -14.079047 -10.043520 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0.670049 0.673579 0.700316 0.721937 0.730401 0.738484 0.750872 0.812849 0.822720 0.847786 0.867956 0.876412 0.894359 0.918681 0.927264 0.975097 0.983004 1.027433 1.044684 1.063163 1.078251 1.134532 1.183352 1.211853 1.246546 1.295902 1.331325 1.406148 1.439457 1.538539 1.645129 1.748318 5.837975 5.874095 5.894817 8.811669 22.220839 22.378031 22.503600 22.547605 22.585587 22.596078 22.672379 22.734613 31.337265 31.461198 41.444036 41.507929 41.554014 217.717147 137.016850 29.116810 29.116886 29.117187 22.046894 22.044385 15.958785 15.956344 15.955180 15.954476 15.953424 15.954119 15.954091 15.954750 21.398306 20.479560 20.496909 20.498216 2.493219 2.462953 2.815648 2.075747 1.985664 2.337067 1.865723 1.977072 1.659451 1.878798 1.619875 1.961035 1.758873 1.454695 2.315562 1.689212 1.763442 1.735752 1.128479 2.139240 1.796985 1.527294 1.563969 1.118735 1.534019 1.874038 1.437075 1.593693 1.806341 2.402694 1.730734 2.320729 1.647336 2.392010 2.584885 1.778020 2.405495 2.442287 1.603772 2.012525 2.741326 2.065411 1.371289 3.016730 1.947400 1.357007 1.857715 1.706898 1.447886 1.414170 1.664120 1.798632 1.181148 2.369391 1.983549 1.465985 2.234383 1.195390 1.739372 1.251527 2.121768 1.571869 1.558605 1.303354 1.475132 1.390962 2.112931 1.623228 1.607467 1.448688 2.189619 2.103641 2.051838 1.510457 2.566590 2.596970 2.194200 1.486711 2.153546 2.012026 3.280663 1.569693 2.503216 2.101243 2.710058 2.629332 2.134032 2.460541 3.043779 2.665549 2.338501 2.562047 2.600014 3.002800 2.609576 2.747415 2.518899 2.799134 2.314709 2.687954 2.459067 2.808661 2.383389 2.854146 2.671057 2.823912 2.689093 2.661558 2.804908 2.992243 2.898020 2.528916 3.019501 2.695408 2.985704 3.202755 3.330430 2.587425 2.739692 3.133590 3.627732 3.196788 3.866538 4.881362 4.983287 5.360654 16.516137 16.577882 16.512621 34.878922 57.409874 57.405017 57.409925 57.408170 57.386766 57.393810 57.399845 57.383777 80.066994 80.072076 105.851884 105.846567 105.838191 561.974758 1.099209460146D+03 PT866.800S 2017-11-30T20:30:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N N C C C C C C C C H H H H H H H 0.012894 -0.202472 -0.184222 -0.188995 -0.466842 0.030780 0.645595 -0.406430 -0.271906 0.396877 -0.387351 -0.410654 0.251782 -0.816950 0.319650 0.303751 0.286662 0.317161 0.250306 0.270045 0.250319 0.00000 -14.07905 -10.04352 -10.00849 -10.00633 -9.98720 -9.95944 -9.95046 -9.94373 -9.92947 -9.22405 -7.04968 -7.03621 -7.03575 -1.11284 -0.98854 -0.95785 -0.90749 -0.84252 -0.80846 -0.75407 -0.71281 -0.70804 -0.65757 -0.60903 -0.57385 -0.54954 -0.52988 -0.49701 -0.47331 -0.46999 -0.45459 -0.43920 -0.43356 -0.43232 -0.42119 -0.41024 -0.39941 -0.38440 -0.37672 -0.35722 -0.35498 -0.32633 -0.31387 -0.31039 -0.27332 -0.26175 -0.26153 -0.24288 -0.23826 -0.23783 -0.14372 -0.07967 -0.07808 -0.05777 -0.03297 0.03573 0.05956 0.06902 0.07890 0.10099 0.11261 0.12539 0.13243 0.13683 0.14525 0.15564 0.16305 0.17110 0.18087 0.19712 0.22418 0.23002 0.23791 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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 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 -100.74515 -18.80428 -18.80398 -18.77412 -14.21584 -14.07905 -10.04352 -10.00849 -10.00633 -9.98720 -9.95944 -9.95046 -9.94373 -9.92947 -9.22405 -7.04968 -7.03621 -7.03575 -1.11284 -0.98854 -0.95785 -0.90749 -0.84252 -0.80846 -0.75407 -0.71281 -0.70804 -0.65757 -0.60903 -0.57385 -0.54954 -0.52988 -0.49701 -0.47331 -0.46999 -0.45459 -0.43920 -0.43356 -0.43232 -0.42119 -0.41024 -0.39941 -0.38440 -0.37672 -0.35722 -0.35498 -0.32633 -0.31387 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97491 1.00979 1.08969 0.93497 1.79983 1.78461 1.80286 0.22728 0.22871 0.22771 0.88826 0.69237 0.92040 0.89535 0.61792 0.97695 1.13253 0.85918 0.97572 0.86213 1.32975 1.04337 1.00245 0.43849 0.21618 0.37794 1.13277 0.85882 0.99194 0.92958 1.31215 0.93047 1.04175 0.42012 0.21571 0.37174 1.13276 0.85882 0.99140 0.92933 1.21723 1.02439 1.04367 0.37093 0.26745 0.37363 1.15914 0.83111 0.82453 0.74679 0.96288 1.00473 1.15477 0.10226 0.16965 0.47758 1.15966 0.83047 0.89422 0.64599 1.00226 0.94306 0.96381 0.17532 0.05136 0.31388 1.17438 0.81402 0.76828 0.28370 0.82919 0.94120 0.80133 -0.10542 -0.33744 0.18400 1.17442 0.81390 0.73378 0.76127 0.92730 0.75570 0.86798 0.12699 -0.08122 0.26986 1.17435 0.81406 0.75264 0.56094 0.93769 0.92456 0.76389 0.04076 0.09295 0.23001 1.17437 0.81402 0.76694 0.35792 0.77827 0.94618 0.85731 -0.07262 -0.26963 0.22824 1.17435 0.81402 0.75384 0.55070 0.92235 0.94680 0.75845 0.11840 0.15100 0.19746 1.17438 0.81402 0.75517 0.57625 0.92446 0.95338 0.73678 0.10715 0.12923 0.21233 1.17460 0.81415 0.79702 0.24690 0.89082 0.84943 0.72061 0.06924 0.04943 0.15888 1.17417 0.81431 0.72481 0.72914 0.87513 0.93947 0.92992 0.16170 0.24256 0.20093 0.50131 0.17485 0.50098 0.18661 0.50522 0.20287 0.48692 0.19006 0.50368 0.25123 0.50415 0.22212 0.50368 0.25121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N N C C C C C C C C H H H H H H H -0.039455 -0.237732 -0.205043 -0.209603 -0.433435 0.019971 0.646748 -0.349981 -0.291844 0.419007 -0.387379 -0.383146 0.228915 -0.792141 0.323836 0.312417 0.291911 0.323024 0.245092 0.273727 0.245114 0.00000 -2.40991757e+00 1.04557761e+00 2.99000282e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1254 2.6576 0.0076 6.6771 -97.3941 -91.6522 -87.6200 -7.6667 -0.0054 -0.0129 -5.1720 0.5699 4.6021 -7.6667 -0.0054 -0.0129 -142.9780 -53.7757 -0.1629 18.9984 26.6835 0.0676 13.4808 -20.3220 -0.0299 0.0164 -3857.3651 -1208.5569 -92.9037 -3.2836 -0.1315 27.7957 -1.3328 -0.2044 -1.4202 -904.4165 -607.5263 -223.4369 -0.7546 -0.1118 14.4559 0 -1103.3551993 9.841E-9 2.756E-4 -3.8452471,0.4237279,3.4215192,-5.7000048,-0.0039872,-0.0095943 C01 [X(C8H7Cl1N2O3)] -2.4099176 1.0455776 0.00299 @ -0.000010268 0.000231322 -0.000000744 0.000022076 0.000207613 0.000000837 -0.000008128 0.000583909 0.000125465 -0.000112996 -0.000517183 0.000122138 -0.000199970 -0.000115531 0.000000963 -0.000524452 0.000001912 -0.000351260 -0.000281141 0.000141445 0.000002131 0.000397669 -0.000520915 -0.000007290 0.000220520 -0.000226490 -0.000006541 0.001348296 -0.000231597 0.000083478 -0.000508684 0.000447421 0.000017721 -0.000646382 0.000150917 0.000016605 -0.000026000 0.000021443 -0.000000736 0.000360489 -0.000120307 -0.000000251 -0.000008717 0.000014493 -0.000001448 0.000037109 -0.000036524 -0.000000390 0.000038512 -0.000019206 -0.000000986 0.000098982 0.000007051 0.000000301 -0.000057596 0.000016957 -0.000016062 -0.000081501 -0.000053338 0.000000081 -0.000057819 0.000016608 0.000015988 207.5501999999999 AuxInfo=1/0/N:14,12,9,11,13,10,8,7,1,5,6,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6;s8s10;s9s10;s2s5;s13;s9;s11;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000222364 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.5501999999999 0 1 AuxInfo=1/0/N:14,12,9,11,13,10,8,7,1,5,6,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6;s8s10;s9s10;s2s5;s13;s9;s11;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17771.inp" -scrdir="/scratch/" chk=000222364-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 000222364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001357 0.000280 0.004556 0.001638 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.889308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.5916127463 162 376 162 55 55 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 21 21 21 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 0 207.5501999999999 AuxInfo=1/0/N:14,12,9,11,13,10,8,7,1,5,6,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6;s8s10;s9s10;s2s5;s13;s9;s11;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.347016 0.000000 6.416381 6.997761 0.000000 5.319817 7.681096 2.285441 0.000000 3.015056 2.351768 6.431591 6.403631 0.000000 5.262152 6.683744 1.292332 1.293491 5.710310 0.000000 2.814334 2.977915 5.042602 5.040485 1.406194 4.305511 0.000000 1.831039 4.390359 4.779255 4.156327 2.441078 3.754053 1.428677 0.000000 4.131317 2.898510 4.187636 4.809764 2.495083 3.785351 1.426383 2.442564 0.000000 4.091327 5.308404 2.375350 2.377529 4.231691 1.478842 2.826674 2.404492 2.432582 0.000000 2.780874 5.391914 3.644787 2.761570 3.738942 2.485652 2.478916 1.395865 2.846034 1.412551 0.000000 4.636089 4.247102 2.783854 3.655675 3.766022 2.499882 2.459175 2.805050 1.404300 1.411181 2.466220 0.000000 4.384316 1.261198 7.250912 7.552700 1.410011 6.715615 2.536526 3.793109 3.072155 5.256602 5.005941 4.473525 0.000000 4.929900 2.456545 8.721316 8.851583 2.452487 8.108281 3.820917 4.856271 4.568526 6.632762 6.187061 5.959681 1.525014 0.000000 4.980176 2.163459 4.861901 5.787267 2.724780 4.676580 2.166140 3.426514 1.091011 3.431480 3.936841 2.179861 2.758308 4.275821 0.000000 2.930420 6.434049 3.972438 2.420484 4.623577 2.689153 3.476178 2.183161 3.938168 2.175528 1.092329 3.449853 5.957303 7.033344 5.029062 0.000000 5.728423 4.696904 2.445752 3.985175 4.668074 2.702156 3.455612 3.897435 2.179145 2.167984 3.446077 1.092687 5.166132 6.686823 2.533721 4.336563 0.000000 2.429830 3.232254 7.041972 6.699250 1.026236 6.180085 2.061262 2.549557 3.375225 4.728758 3.943843 4.520426 2.081868 2.518287 3.731995 4.648923 5.500701 0.000000 4.803111 3.179582 9.049299 9.021235 2.752122 8.361042 4.106778 4.969579 4.995920 6.892684 6.323067 6.342436 2.183298 1.105635 4.822899 7.090685 7.128516 2.562902 0.000000 6.012713 2.571858 9.360551 9.691486 3.374190 8.860661 4.657623 5.814205 5.173040 7.403109 7.097800 6.576757 2.146509 1.098789 4.667449 7.997262 7.179311 3.588624 1.792891 0.000000 4.803578 3.179382 9.048927 9.021040 2.752320 8.361074 4.106897 4.969824 4.995858 6.892735 6.323248 6.342375 2.183272 1.105638 4.822716 7.090925 7.128377 2.563299 1.789343 1.792883 0.000000 C8H7ClN2O3 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 0 207.5501999999999 AuxInfo=1/0/N:14,12,9,11,13,10,8,7,1,5,6,2,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClO1O1O1NNC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s3s4;s5;s1s7;s7;s6;s8s10;s9s10;s2s5;s13;s9;s11;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0370899 0.3361538 0.2542795 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= 5253 NPrTT= 26879 LenC2= 4670 LenP2D= 15743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.95D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1102.93696803661 -1102.21978171710 0.717186319511 -1100.50650999005 1.713271727043 -1103.10404468828 -2.597534698229 -1103.29249587409 -0.188451185807 -1103.11969001201 0.172805862074 -1103.31571885202 -0.196028840001 -1103.35174151438 -0.036022662365 -1103.35378742214 -0.002045907755 -1103.35505550288 -0.001268080746 -1103.35506580459 -0.000010301704 -1103.35506811412 -0.000002309532 -1103.35506901620 -0.000000902081 -1103.35519431102 -0.000125294824 -1103.35519076269 0.000003548329 -1103.35519470386 -0.000003941171 -1103.35519477815 -0.000000074290 -1103.35519495514 -0.000000176987 -1103.35519498925 -0.000000034112 -1103.35519499298 -0.000000003725 -1103.35519499323 -0.000000000256 -1103.35519499322 0.000000000011 -1103.35519499324 -0.000000000016 -1103.35519499 23 1.099209375720e+03 -4.455445559295e+03 1.323289375836e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337956. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 7.52D+02 2.36D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 6.27D+02 7.87D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 1.34D+00 1.81D-01. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 2.02D-03 5.39D-03. 56 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 4.85D-07 8.85D-05. 18 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 3.88D-11 7.96D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 8.47D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 328 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.236 3.326 140.168 -0.005 0.003 50.714 423.719 1.134 362.203 -0.025 0.009 74.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.400S 2017-11-30T20:34:33.000+01:00 -100.74516 -18.80429 -18.80399 -18.77411 -14.21585 -14.07905 -10.04352 -10.00849 -10.00633 -9.98720 -9.95944 -9.95047 -9.94373 -9.92946 -9.22406 -7.04968 -7.03621 -7.03576 -1.11285 -0.98854 -0.95785 -0.90749 -0.84252 -0.80847 -0.75408 -0.71281 -0.70804 -0.65757 -0.60903 -0.57385 -0.54954 -0.52989 -0.49702 -0.47332 -0.46999 -0.45459 -0.43920 -0.43357 -0.43232 -0.42119 -0.41024 -0.39941 -0.38439 -0.37672 -0.35722 -0.35498 -0.32633 -0.31387 -0.31039 -0.27333 -0.26175 -0.26153 -0.24289 -0.23826 -0.23783 -0.14372 -0.07967 -0.07808 -0.05777 -0.03297 0.03574 0.05955 0.06902 0.07890 0.10099 0.11261 0.12540 0.13244 0.13683 0.14525 0.15564 0.16305 0.17110 0.18088 0.19712 0.22420 0.23002 0.23793 0.24002 0.25077 0.27140 0.27364 0.28743 0.30406 0.30556 0.31379 0.31924 0.33417 0.33746 0.34300 0.36026 0.36563 0.37278 0.38338 0.39550 0.40870 0.43101 0.45633 0.47186 0.47609 0.49045 0.50629 0.51872 0.52536 0.55502 0.56183 0.57283 0.59095 0.61008 0.64442 0.65582 0.66370 0.67004 0.67358 0.70032 0.72192 0.73041 0.73849 0.75087 0.81285 0.82273 0.84779 0.86795 0.87640 0.89436 0.91868 0.92726 0.97511 0.98301 1.02743 1.04468 1.06317 1.07828 1.13455 1.18336 1.21185 1.24657 1.29592 1.33133 1.40614 1.43945 1.53855 1.64512 1.74831 5.83798 5.87409 5.89483 8.81166 22.22084 22.37803 22.50360 22.54760 22.58559 22.59607 22.67238 22.73461 31.33726 31.46120 41.44403 41.50793 41.55401 217.71714 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 Cl O O O N N C C C C C C C C H H H H H H H -0.039486 -0.237755 -0.205032 -0.209592 -0.433415 0.019951 0.646792 -0.349883 -0.291941 0.418976 -0.387399 -0.383095 0.228921 -0.792114 0.323828 0.312428 0.291893 0.323013 0.245082 0.273724 0.245104 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 Cl O O O N N C C C C C C C C -0.039486 -0.237755 -0.205032 -0.209592 -0.110402 0.019951 0.646792 -0.349883 0.031886 0.418976 -0.074972 -0.091202 0.228921 -0.028204 0.00000 2.45179870e+00 9.42946209e-01 -8.22551853e-04 2.16236229e+02 3.32586952e+00 1.40167889e+02 -4.61244954e-03 2.98914481e-03 5.07139065e+01 -54.5892 -5.2938 -0.0017 -0.0015 0.0005 3.5554 4.8867 54.7132 65.6862 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 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 -54.5706 54.6912 65.6796 73.1772 122.8357 148.5208 170.8943 171.5724 246.9305 278.8067 331.9711 332.1269 429.3988 431.6691 446.2701 519.4950 531.1696 583.0298 583.8928 655.0064 687.0866 698.2021 708.4242 746.0862 786.3910 847.9736 870.7464 917.1153 933.3738 985.2204 1008.1745 1024.8640 1035.3485 1096.6516 1137.0608 1201.2344 1223.6083 1243.2410 1296.8141 1351.3504 1378.8921 1380.9769 1422.0052 1442.3633 1465.5797 1465.9035 1514.0601 1582.9954 1604.4523 1645.4503 2991.6269 3076.6242 3141.8936 3182.7680 3189.7882 3199.5639 3474.2760 1.0402 6.4668 6.5172 8.6086 6.3380 5.0965 5.4011 13.6389 10.9941 5.0596 6.1174 11.3984 8.1417 5.0439 3.5005 6.5256 4.1947 5.2469 3.0017 6.5714 4.4462 9.6625 1.5275 2.8839 6.4720 6.2226 1.3958 1.4267 6.4086 1.7275 1.3269 2.6877 1.6760 2.9916 1.2984 5.5154 3.4630 1.6697 2.0570 5.6701 3.8808 1.4556 6.1051 1.3004 1.9259 1.0460 2.3867 6.3506 7.1809 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