Gaussian 09 GINC-KIMIK2025 CBGUSER 000220103 EM64L-G09RevD.01 27-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 219.5608999999999 0 1 AuxInfo=1/0/N:14,15,10,12,9,7,13,11,8,1,5,6,2,3,4/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:24ClO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;;s2s5s7;s7;s7;s6s9;s10;s1s11s12;s5;s5;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17601.inp" -scrdir="/scratch/" chk=000220103.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 000220103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 6 7 7 7 9 9 10 10 11 12 12 14 14 14 15 15 15 13 8 6 6 8 14 15 11 8 9 10 11 16 12 17 13 13 18 19 20 21 22 23 24 1.7073 1.2229 1.2217 1.2136 1.3882 1.4809 1.4765 1.4824 1.504 1.3935 1.4055 1.4076 1.098 1.3944 1.095 1.4033 1.4014 1.093 1.1019 1.1021 1.1101 1.1031 1.1042 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 3 3 4 8 8 9 2 2 5 7 7 11 7 7 12 6 6 9 10 10 13 1 1 11 5 5 5 19 19 20 5 5 5 22 22 23 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 15 15 15 15 15 15 14 15 15 4 11 11 9 10 10 5 7 7 11 16 16 12 17 17 9 13 13 13 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 119.3933 124.238 116.2712 125.2607 116.0649 118.6724 120.8257 118.6314 120.4295 120.9008 121.561 117.5255 119.6333 120.9835 119.3832 120.0565 119.708 120.234 117.5378 122.6528 119.8091 119.771 120.3375 119.8894 121.2181 118.4879 120.2862 110.9513 110.704 110.1453 109.1925 107.9773 107.7737 111.5442 110.5238 111.1944 107.0777 108.4608 107.8737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 17 17 6 6 9 9 10 10 18 18 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 7 2 7 19 20 21 19 20 21 22 23 24 22 23 24 9 13 9 13 2 5 2 5 11 16 11 16 12 17 12 17 6 13 6 13 13 18 13 18 1 12 1 12 1 11 1 11 -4.0042 177.2719 179.7256 1.0018 -119.8279 118.7706 -0.3236 56.7338 -64.6678 176.2381 -30.3076 -149.315 90.9059 153.3163 34.3089 -85.4702 24.1085 -155.7039 -155.4125 24.775 113.5643 -67.7208 -62.5803 116.1346 -177.1326 2.8702 -1.0573 178.9454 177.6185 -1.9411 1.4582 -178.1014 -179.7337 0.0842 0.2635 -179.9185 -0.8695 179.6631 178.6877 -0.7796 1.3324 -179.6961 -178.4759 0.4956 178.8985 -0.1007 -1.6317 179.369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5694 LenP2D= 19093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.25D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00332 0.00641 0.00709 0.01072 0.01615 0.01835 0.02025 0.02062 0.02080 0.02100 0.02120 0.02137 0.02199 0.02674 0.04706 0.07148 0.07287 0.07417 0.07489 0.09395 0.15470 0.15737 0.15853 0.15955 0.16001 0.16014 0.16057 0.16112 0.16209 0.21247 0.22331 0.23170 0.23583 0.24349 0.24986 0.25050 0.25118 0.25899 0.28008 0.31253 0.31793 0.32706 0.33171 0.33196 0.33224 0.33412 0.33436 0.33598 0.34234 0.34251 0.34507 0.34715 0.34976 0.39508 0.42065 0.44191 0.44640 0.45706 0.45963 0.49254 0.55149 0.65373 0.75223 0.94375 0.96892 RFO step: Lambda=-8.49867130D-08. 1 2 3 0.00157933 0.00000313 0.00000000 0.00000299 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.41024 2.41001 2.44677 2.42823 2.62691 2.78851 2.78621 2.81022 2.85903 2.66335 2.68252 2.67291 2.06553 2.65771 2.06743 2.67732 2.67005 2.06637 2.08954 2.09247 2.07823 2.07738 2.09102 2.09228 2.06458 2.19554 2.01395 2.16881 2.03782 2.07633 2.15215 2.05285 2.07157 2.13231 2.07022 2.08043 2.10691 2.12643 2.04947 2.10742 2.07290 2.10276 2.02458 2.15900 2.09960 2.10285 2.10337 2.07695 2.16320 2.04219 2.07708 1.91792 1.93484 1.89721 1.89713 1.91876 1.89793 1.94051 1.90432 1.94930 1.88458 1.89841 1.88479 -0.10385 3.01500 2.88589 -0.27844 -2.28453 1.90118 -0.18402 0.99329 -1.10418 3.09380 -0.15470 -2.23140 1.96940 2.83892 0.76222 -1.32017 0.46267 -2.68223 -2.65692 0.48137 2.37212 -0.74755 -0.64441 2.51911 -3.02454 0.08669 -0.00928 3.10195 3.06291 -0.06272 0.04044 -3.08519 3.11485 -0.02356 0.00232 -3.13609 -0.03891 3.10849 3.08644 -0.04934 0.07038 -3.11278 -3.07465 0.02538 3.10848 0.00558 -0.03884 3.14146 -0.00001 0.00004 -0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00004 0.00003 -0.00004 0.00004 0.00002 0.00001 0.00001 0.00000 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00008 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00006 -0.00006 0.00002 0.00001 -0.00026 0.00012 -0.00006 -0.00002 0.00015 0.00002 0.00007 0.00000 0.00024 -0.00005 -0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00006 -0.00010 -0.00011 0.00004 -0.00003 -0.00001 0.00017 -0.00013 0.00002 0.00006 0.00008 -0.00015 0.00017 -0.00011 -0.00006 -0.00005 -0.00007 0.00012 -0.00002 0.00029 -0.00028 0.00003 -0.00005 0.00002 -0.00004 -0.00008 0.00011 -0.00023 0.00017 0.00011 0.00013 0.00010 -0.00028 -0.00002 0.00008 0.00002 -0.00010 0.00003 -0.00001 -0.00003 -0.00020 -0.00133 -0.00150 -0.00393 -0.00406 -0.00388 -0.00276 -0.00289 -0.00272 0.00125 0.00133 0.00128 0.00000 0.00008 0.00003 0.00059 0.00068 0.00052 0.00061 0.00109 0.00125 0.00052 0.00068 -0.00050 -0.00058 0.00007 -0.00001 0.00042 0.00051 -0.00013 -0.00005 0.00011 0.00002 0.00019 0.00010 0.00011 0.00003 0.00002 -0.00005 -0.00009 -0.00014 0.00000 -0.00004 -0.00006 -0.00002 0.00001 0.00005 0.00006 0.00000 0.00004 0.00003 0.00000 0.00000 0.00005 -0.00011 -0.00002 -0.00004 0.00007 -0.00004 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00013 0.00002 0.00008 0.00006 -0.00007 0.00001 0.00012 -0.00011 -0.00002 -0.00011 0.00004 0.00007 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00015 0.00014 0.00000 -0.00009 0.00005 0.00006 0.00004 -0.00001 -0.00005 0.00003 -0.00011 0.00009 0.00000 -0.00001 0.00000 0.00018 0.00034 -0.00007 0.00009 -0.00167 -0.00170 -0.00170 -0.00145 -0.00147 -0.00147 -0.00118 -0.00113 -0.00111 -0.00144 -0.00138 -0.00136 0.00073 0.00080 0.00069 0.00076 0.00036 0.00021 0.00046 0.00031 -0.00001 -0.00006 -0.00012 -0.00017 0.00015 -0.00002 0.00024 0.00007 -0.00005 -0.00011 0.00000 -0.00006 -0.00012 -0.00011 0.00005 0.00006 0.00007 0.00017 0.00014 0.00024 -0.00004 -0.00012 -0.00004 -0.00012 0.00006 0.00007 0.00001 -0.00003 -0.00006 0.00002 0.00007 -0.00036 0.00010 -0.00010 0.00005 0.00011 0.00002 0.00005 0.00000 0.00019 -0.00007 -0.00001 -0.00008 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00007 -0.00009 -0.00003 0.00010 -0.00010 0.00000 0.00029 -0.00025 0.00001 -0.00004 0.00012 -0.00007 0.00015 -0.00011 -0.00004 -0.00005 -0.00011 0.00016 -0.00001 0.00025 -0.00024 0.00001 -0.00003 0.00002 -0.00018 0.00006 0.00012 -0.00032 0.00023 0.00017 0.00017 0.00009 -0.00034 0.00001 -0.00003 0.00010 -0.00010 0.00002 -0.00001 0.00015 0.00014 -0.00140 -0.00140 -0.00560 -0.00575 -0.00558 -0.00421 -0.00436 -0.00419 0.00007 0.00020 0.00018 -0.00144 -0.00131 -0.00133 0.00132 0.00148 0.00121 0.00136 0.00145 0.00146 0.00099 0.00099 -0.00051 -0.00064 -0.00005 -0.00019 0.00057 0.00049 0.00011 0.00003 0.00005 -0.00010 0.00019 0.00003 -0.00001 -0.00008 0.00007 0.00000 -0.00002 0.00003 0.00015 0.00019 -0.00010 -0.00014 -0.00004 -0.00007 3.41030 2.41008 2.44678 2.42820 2.62685 2.78852 2.78628 2.80985 2.85913 2.66326 2.68258 2.67302 2.06556 2.65777 2.06743 2.67751 2.66998 2.06637 2.08946 2.09250 2.07824 2.07741 2.09102 2.09227 2.06451 2.19545 2.01392 2.16890 2.03773 2.07633 2.15244 2.05261 2.07158 2.13227 2.07034 2.08036 2.10706 2.12632 2.04943 2.10737 2.07279 2.10292 2.02457 2.15925 2.09936 2.10286 2.10334 2.07697 2.16302 2.04226 2.07720 1.91759 1.93507 1.89738 1.89730 1.91885 1.89759 1.94051 1.90430 1.94941 1.88449 1.89843 1.88478 -0.10370 3.01514 2.88449 -0.27985 -2.29014 1.89543 -0.18960 0.98908 -1.10854 3.08961 -0.15463 -2.23120 1.96958 2.83748 0.76091 -1.32150 0.46399 -2.68075 -2.65571 0.48274 2.37357 -0.74609 -0.64342 2.52011 -3.02504 0.08605 -0.00933 3.10177 3.06348 -0.06223 0.04054 -3.08516 3.11491 -0.02366 0.00251 -3.13606 -0.03892 3.10841 3.08651 -0.04934 0.07036 -3.11275 -3.07450 0.02557 3.10837 0.00544 -0.03887 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000019 0.008343 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.341885e-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 1 2 3 4 5 5 5 6 7 7 7 9 9 10 10 11 12 12 14 14 14 15 15 15 13 8 6 6 8 14 15 11 8 9 10 11 16 12 17 13 13 18 19 20 21 22 23 24 1.8046 1.2753 1.2948 1.285 1.3901 1.4756 1.4744 1.4871 1.5129 1.4094 1.4195 1.4144 1.093 1.4064 1.094 1.4168 1.4129 1.0935 1.1057 1.1073 1.0998 1.0993 1.1065 1.1072 -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 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 8 8 14 3 3 4 8 8 9 2 2 5 7 7 11 7 7 12 6 6 9 10 10 13 1 1 11 5 5 5 19 19 20 5 5 5 22 22 23 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 15 15 15 15 15 15 14 15 15 4 11 11 9 10 10 5 7 7 11 16 16 12 17 17 9 13 13 13 18 18 11 12 12 19 20 21 20 21 21 22 23 24 23 24 24 118.2918 125.795 115.3908 124.2634 116.7587 118.9648 123.3092 117.6199 118.6924 122.1725 118.615 119.2 120.7169 121.8353 117.4261 120.746 118.7682 120.4794 115.9999 123.7014 120.2984 120.4843 120.5141 119.0007 123.9424 117.0091 119.0081 109.8884 110.8582 108.702 108.6976 109.9367 108.7436 111.1828 109.1097 111.6868 107.9786 108.7707 107.9908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 8 8 8 15 15 15 8 8 8 14 14 14 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 7 7 16 16 7 7 17 17 6 6 9 9 10 10 18 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 7 2 7 19 20 21 19 20 21 22 23 24 22 23 24 9 13 9 13 2 5 2 5 11 16 11 16 12 17 12 17 6 13 6 13 13 18 13 18 1 12 1 12 1 11 1 -5.9503 172.7466 165.3494 -15.9536 -130.8942 108.9299 -10.5438 56.9114 -63.2646 177.2618 -8.8635 -127.8498 112.8384 162.6581 43.6717 -75.64 26.5088 -153.6803 -152.2303 27.5806 135.9123 -42.8313 -36.9219 144.3345 -173.2931 4.9672 -0.5315 177.7288 175.4917 -3.5936 2.3169 -176.7683 178.468 -1.3498 0.1331 -179.6847 -2.2293 178.1034 176.8403 -2.827 4.0324 -178.349 -176.1644 1.4542 178.1026 0.3199 -2.2251 -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 0 219.5608999999999 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97475 1.00915 1.09652 0.91578 1.78413 1.80320 1.80138 0.22812 0.22655 0.22736 0.69487 0.93789 0.90673 0.51932 0.88698 0.92791 1.13244 0.85925 0.96987 0.84554 1.24856 1.06509 1.09688 0.38317 0.38124 0.25232 1.13260 0.85893 0.98234 0.90673 1.28531 1.03749 1.02624 0.38412 0.24384 0.32310 1.13262 0.85888 0.98569 0.90582 0.94719 1.33384 1.06423 0.17418 0.40471 0.34249 1.15922 0.83113 0.82434 0.66874 0.95887 1.14797 0.96383 0.10498 0.39178 0.07796 1.15948 0.83054 0.89920 0.56086 0.99192 1.00710 0.98895 0.11029 0.18040 0.25641 1.17430 0.81389 0.75762 0.40585 0.91498 0.92269 0.78974 -0.10076 -0.25424 0.22715 1.17442 0.81396 0.78763 0.24568 0.90269 0.78244 0.85084 0.11105 0.17476 0.04987 1.17434 0.81392 0.75275 0.57416 0.90506 0.96722 0.75793 0.08686 0.21747 0.20602 1.17439 0.81397 0.75714 0.56519 0.93380 0.93660 0.74351 0.12512 0.13227 0.20754 1.17431 0.81388 0.76134 0.32606 0.88808 0.84776 0.86299 -0.16323 -0.20521 0.20151 1.17436 0.81404 0.75433 0.51150 0.91568 0.93772 0.77574 -0.02313 0.11353 0.21414 1.17433 0.81388 0.74685 0.69185 0.83397 0.94698 0.83022 -0.01649 0.12149 0.24634 1.17424 0.81441 0.73180 0.70009 0.76904 0.93879 0.98128 0.08044 0.19452 0.23589 1.17425 0.81442 0.73331 0.70443 0.94021 0.95116 0.79859 0.18449 0.21640 0.10034 0.50512 0.20261 0.51143 0.21906 0.51023 0.22321 0.51233 0.25624 0.51207 0.25693 0.49977 0.21888 0.51022 0.23894 0.51125 0.25243 0.51218 0.24726 -3.5802 -2.1340 3.0051 5.1383 -99.2707 -91.5295 -96.9880 -11.0369 -11.7279 -1.9814 -3.3413 4.3999 -1.0586 -11.0369 -11.7279 -1.9814 -112.8519 8.0199 -8.3574 -26.4361 10.3587 25.2241 -1.5292 19.7738 -19.9033 -2.0053 -3762.0645 -951.5431 -426.0633 -8.5241 -89.0818 72.6427 -102.3238 -46.2637 -108.7682 -826.1498 -722.2686 -244.1163 -48.0272 -16.9007 31.0874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.5608999999999 AuxInfo=1/0/N:14,15,10,12,9,7,13,11,8,1,5,6,2,3,4/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:24ClO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;;s2s5s7;s7;s7;s6s9;s10;s1s11s12;s5;s5;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780874 0.000000 4.467222 6.242369 0.000000 2.950346 6.969741 2.280557 0.000000 7.023385 2.333835 5.175977 6.606714 0.000000 3.261331 5.994682 1.294777 1.284962 5.398256 0.000000 4.650753 2.400740 4.145931 4.796155 2.504676 3.775664 0.000000 6.157708 1.275324 5.145854 6.115844 1.390100 5.028517 1.512931 0.000000 4.150699 3.596060 2.749359 3.585959 3.091143 2.460951 1.409385 2.572405 0.000000 4.077699 2.884851 4.981097 5.078122 3.694905 4.297790 1.419530 2.509052 2.433619 0.000000 2.849400 4.756481 2.371022 2.390265 4.482631 1.487103 2.454294 3.861211 1.414444 2.813581 0.000000 2.751168 4.245472 4.784360 4.331009 4.909186 3.831663 2.456483 3.814945 2.815755 1.406401 2.438258 0.000000 1.804622 5.030467 3.650543 2.947544 5.241681 2.560627 2.849290 4.357078 2.455587 2.447550 1.416776 1.412928 0.000000 8.451508 2.779992 6.448758 7.952370 1.475614 6.756704 3.851266 2.460538 4.489183 4.934001 5.898222 6.235877 6.656142 0.000000 6.928603 3.699644 4.564189 6.314174 1.474398 5.035924 3.013412 2.550245 3.117177 4.230246 4.361900 5.200271 5.268714 2.493406 0.000000 4.997788 3.940782 2.380655 3.804528 2.912055 2.595793 2.192317 2.838272 1.093033 3.440798 2.149324 3.907885 3.426673 4.191177 2.743478 0.000000 4.926693 2.626849 6.046334 6.149476 3.925190 5.390011 2.169520 2.675748 3.419695 1.094037 3.906777 2.176185 3.440409 4.948969 4.671612 4.344073 0.000000 2.838780 4.933329 5.751475 5.029483 5.834494 4.719963 3.448896 4.684349 3.909175 2.176090 3.425978 1.093478 2.165678 7.104553 6.166646 5.001210 2.516973 0.000000 8.958277 3.665642 6.419838 8.097616 2.123729 6.900503 4.498396 3.247946 4.849859 5.724144 6.253375 6.947803 7.186748 1.105737 2.741035 4.309584 5.871538 7.886604 0.000000 9.037853 3.389925 7.172404 8.729330 2.137070 7.502660 4.482690 3.128124 5.220076 5.425400 6.595833 6.746754 7.264319 1.107290 2.804489 4.994215 5.315437 7.544187 1.798262 0.000000 8.629049 2.296076 6.979263 8.257370 2.104183 7.137813 3.997169 2.502396 4.802774 4.924243 6.184882 6.276785 6.826014 1.099751 3.418322 4.628773 4.788309 7.076774 1.805934 1.793919 0.000000 6.015014 3.931049 3.998754 5.614380 2.133929 4.350808 2.597080 2.691764 2.576086 3.662162 3.620354 4.439517 4.436137 3.421723 1.099301 2.456857 4.236932 5.387593 3.794569 3.698563 4.221810 0.000000 7.778190 4.288280 5.499917 7.303471 2.113394 6.022664 3.911013 3.291215 4.157633 4.980139 5.346473 5.988520 6.158766 2.636625 1.106519 3.835130 5.270116 6.878968 2.892937 2.498544 3.670836 1.784309 0.000000 7.221594 4.378755 4.160440 6.138220 2.146204 4.868404 3.601688 3.240662 3.314875 4.939270 4.502464 5.792082 5.624823 2.913223 1.107187 2.589624 5.507275 6.823861 2.731530 3.389339 3.848836 1.793775 1.790821 0.000000 0.9731283 0.3013990 0.2440445 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5673 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1142.14039322293 -1141.44736335979 0.693029863143 -1142.03943635873 -0.592072998941 -1140.07036460895 1.969071749776 -1142.49784216296 -2.427477554003 -1142.45821399387 0.039628169090 -1142.51141979824 -0.053205804377 -1142.54362556572 -0.032205767481 -1142.54669183100 -0.003066265272 -1142.54706689172 -0.000375060724 -1142.54711180742 -0.000044915698 -1142.54711374738 -0.000001939959 -1142.54711514571 -0.000001398338 -1142.54711524543 -0.000000099713 -1142.54711514754 0.000000097886 -1142.54711540063 -0.000000253089 -1142.54711545012 -0.000000049491 -1142.54711545514 -0.000000005018 -1142.54711545548 -0.000000000337 -1142.54711545551 -0.000000000030 -1142.54711545549 0.000000000016 -1142.54711546 21 1.139214199418e+03 -4.849183005815e+03 1.486845919599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40856588e+00 -8.39568113e-01 1.18230918e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.047409291 -0.022063804 0.006622937 -0.024525541 -0.016289822 -0.064876071 -0.040788366 0.078999386 0.039930718 0.095623925 -0.006521247 -0.027328499 -0.003796035 0.005244928 0.011283612 -0.048684764 -0.052074200 -0.010380333 -0.010624006 0.001313773 0.001138610 0.013892697 0.012050310 0.050289615 0.003828858 0.009869533 0.002757912 -0.005408530 -0.007064699 -0.003044554 -0.013159054 -0.003114411 -0.003709707 -0.001458631 -0.007908076 -0.001372329 -0.021557188 0.008948591 -0.003802105 0.000546290 -0.002500939 -0.007940021 0.000815641 -0.000917590 0.000671027 0.002500586 -0.002280480 0.000799981 0.000146927 0.000485448 -0.000025317 0.001497134 0.000074154 0.000725735 0.000549142 0.002671788 0.002207113 -0.000614619 -0.000888693 0.003020634 0.005479945 -0.000191780 0.004905082 -0.000388935 0.000790728 -0.001739364 -0.002006206 -0.000446058 -0.001862779 0.000721439 0.001813160 0.001728103 0.095623925 0.022620277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.57275810005 -1142.57276784111 -0.000009741053 -1142.57276751454 0.000000326565 -1142.57276786049 -0.000000345945 -1142.57276789707 -0.000000036581 -1142.57276791761 -0.000000020536 -1142.57276792139 -0.000000003784 -1142.57276792145 -0.000000000055 -1142.57276792148 -0.000000000039 -1142.57276792 9 1.138214291868e+03 -4.808910989239e+03 1.467377742134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22398 0.97507 1.00957 1.09848 0.91926 1.78240 1.80255 1.80204 0.22876 0.22689 0.22755 0.66601 0.92589 0.91221 0.55420 0.90656 0.95042 1.13253 0.85918 0.97199 0.87200 1.24431 1.06669 1.06048 0.39914 0.37403 0.29839 1.13277 0.85882 0.99172 0.93106 1.24105 1.05575 0.98640 0.39522 0.29971 0.31250 1.13279 0.85877 0.99575 0.93011 0.90593 1.30281 1.06844 0.20239 0.42257 0.34978 1.15920 0.83113 0.82115 0.68548 0.97516 1.10853 0.98776 0.12250 0.32250 0.12474 1.15966 0.83049 0.89324 0.65020 0.96506 0.98281 0.96115 0.12185 0.19764 0.23252 1.17436 0.81392 0.75656 0.44104 0.90337 0.91011 0.79085 -0.08957 -0.22589 0.22073 1.17450 0.81402 0.78630 0.25840 0.89102 0.78737 0.81896 0.09726 0.14292 0.07060 1.17436 0.81390 0.75364 0.58831 0.90072 0.95942 0.76002 0.06778 0.19918 0.21368 1.17443 0.81396 0.75937 0.57704 0.93198 0.92785 0.73713 0.10415 0.15550 0.19505 1.17435 0.81392 0.76122 0.35199 0.89035 0.82985 0.86110 -0.19664 -0.18358 0.18782 1.17438 0.81406 0.75509 0.52774 0.91363 0.92837 0.77554 -0.02855 0.10990 0.21673 1.17447 0.81391 0.74247 0.72881 0.79215 0.92857 0.81918 -0.01051 0.09788 0.23612 1.17425 0.81438 0.73356 0.70017 0.76893 0.94233 0.97912 0.07667 0.19319 0.22912 1.17425 0.81441 0.73333 0.71423 0.95031 0.94480 0.79533 0.19363 0.20629 0.10277 0.50698 0.19443 0.50864 0.20920 0.50924 0.22232 0.51072 0.26101 0.50972 0.26109 0.50354 0.21411 0.51166 0.22842 0.51065 0.25086 0.51019 0.24993 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 Cl O O O N N C C C C C C C C C H H H H H H H H H 0.044296 -0.278749 -0.205008 -0.169349 -0.138153 0.005370 0.304527 0.158639 -0.431007 -0.376462 0.509635 -0.186886 -0.323043 -0.611719 -0.629359 0.298582 0.282160 0.268439 0.228265 0.229185 0.282350 0.259922 0.238489 0.239876 0.00000 -1.47907411e+00 -5.77380213e-01 9.73984897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7594 -1.4676 2.4756 4.7345 -100.2865 -92.8512 -96.2052 -15.2632 -11.6626 -2.2890 -3.8389 3.5965 0.2425 -15.2632 -11.6626 -2.2890 -111.0242 24.4781 -15.8024 -23.5997 24.1105 24.6798 -10.3665 23.0417 -21.1446 0.9621 -3883.7542 -1023.6859 -417.7168 -34.2150 -46.5081 80.6937 -164.6758 10.2687 -182.2346 -874.3106 -734.0859 -261.3079 -80.7055 -16.2038 25.9687 0 -1142.5727679 8.88E-9 3.149E-5 -2.8541368,2.6738758,0.180261,-11.3478086,-8.6708417,-1.7017947 C01 [X(C9H9Cl1N2O3)] -1.4790741 -0.5773802 0.9739849 @ -0.000002486 0.000015474 0.000006056 -0.000022008 -0.000026397 -0.000021643 -0.000026457 -0.000025714 0.000009997 -0.000041726 -0.000014425 0.000008471 -0.000013416 0.000024782 0.000005357 0.000025531 0.000026631 -0.000016301 0.000024491 0.000152474 0.000037767 -0.000001454 -0.000042797 -0.000011302 -0.000010315 -0.000072629 -0.000004914 0.000007423 -0.000063624 -0.000031747 0.000068154 0.000094894 0.000022559 0.000004760 0.000026710 0.000005985 0.000003300 -0.000089877 -0.000002637 -0.000003321 -0.000007315 0.000016226 -0.000001428 0.000017310 -0.000008727 -0.000003425 0.000009540 -0.000008565 -0.000011138 0.000015550 -0.000004027 0.000006129 0.000002787 -0.000002876 0.000009988 -0.000009117 0.000001047 -0.000005490 -0.000019590 -0.000018166 -0.000002910 -0.000000160 -0.000001208 -0.000005881 -0.000012146 0.000010452 -0.000003417 0.000001294 -0.000003563 0.000005095 -0.000003655 0.000011759 219.5608999999999 AuxInfo=1/0/N:14,15,10,12,9,7,13,11,8,1,5,6,2,3,4/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:24ClO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;;s2s5s7;s7;s7;s6s9;s10;s1s11s12;s5;s5;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000220103 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.5608999999999 0 1 AuxInfo=1/0/N:14,15,10,12,9,7,13,11,8,1,5,6,2,3,4/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:24ClO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;;s2s5s7;s7;s7;s6s9;s10;s1s11s12;s5;s5;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29230.inp" -scrdir="/scratch/" chk=000220103-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000041 0.038251 0.009652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.168413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.7461770585 176 408 176 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.5608999999999 AuxInfo=1/0/N:14,15,10,12,9,7,13,11,8,1,5,6,2,3,4/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:24ClO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;;s2s5s7;s7;s7;s6s9;s10;s1s11s12;s5;s5;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.780874 0.000000 4.467222 6.242369 0.000000 2.950346 6.969740 2.280557 0.000000 7.023385 2.333834 5.175977 6.606713 0.000000 3.261331 5.994681 1.294777 1.284962 5.398255 0.000000 4.650753 2.400740 4.145931 4.796154 2.504676 3.775663 0.000000 6.157708 1.275325 5.145853 6.115843 1.390100 5.028516 1.512931 0.000000 4.150699 3.596060 2.749359 3.585959 3.091143 2.460951 1.409385 2.572404 0.000000 4.077700 2.884850 4.981096 5.078122 3.694905 4.297790 1.419530 2.509052 2.433619 0.000000 2.849400 4.756482 2.371022 2.390264 4.482631 1.487102 2.454294 3.861211 1.414445 2.813581 0.000000 2.751168 4.245472 4.784360 4.331009 4.909186 3.831663 2.456483 3.814945 2.815756 1.406401 2.438259 0.000000 1.804622 5.030467 3.650543 2.947544 5.241681 2.560626 2.849290 4.357078 2.455588 2.447550 1.416776 1.412929 0.000000 8.451509 2.779992 6.448758 7.952370 1.475614 6.756704 3.851266 2.460538 4.489183 4.934001 5.898223 6.235877 6.656142 0.000000 6.928604 3.699644 4.564189 6.314175 1.474399 5.035924 3.013412 2.550245 3.117177 4.230247 4.361901 5.200272 5.268714 2.493406 0.000000 4.997788 3.940782 2.380655 3.804528 2.912055 2.595793 2.192317 2.838271 1.093033 3.440798 2.149324 3.907885 3.426673 4.191178 2.743478 0.000000 4.926693 2.626849 6.046334 6.149476 3.925190 5.390011 2.169520 2.675748 3.419696 1.094037 3.906777 2.176185 3.440410 4.948969 4.671613 4.344073 0.000000 2.838780 4.933329 5.751475 5.029483 5.834494 4.719963 3.448895 4.684348 3.909175 2.176090 3.425978 1.093478 2.165678 7.104553 6.166647 5.001210 2.516972 0.000000 8.958277 3.665642 6.419838 8.097615 2.123729 6.900502 4.498396 3.247945 4.849858 5.724143 6.253374 6.947802 7.186748 1.105737 2.741034 4.309584 5.871538 7.886603 0.000000 9.037853 3.389925 7.172404 8.729330 2.137070 7.502660 4.482690 3.128124 5.220075 5.425400 6.595833 6.746754 7.264319 1.107290 2.804489 4.994215 5.315437 7.544186 1.798262 0.000000 8.629049 2.296076 6.979263 8.257370 2.104182 7.137812 3.997169 2.502396 4.802773 4.924243 6.184882 6.276785 6.826013 1.099751 3.418321 4.628772 4.788309 7.076773 1.805934 1.793919 0.000000 6.015015 3.931049 3.998754 5.614380 2.133929 4.350808 2.597081 2.691764 2.576086 3.662162 3.620354 4.439517 4.436138 3.421723 1.099301 2.456858 4.236933 5.387593 3.794568 3.698563 4.221810 0.000000 7.778190 4.288280 5.499916 7.303471 2.113394 6.022664 3.911014 3.291216 4.157633 4.980140 5.346473 5.988521 6.158767 2.636625 1.106519 3.835130 5.270117 6.878968 2.892937 2.498543 3.670836 1.784309 0.000000 7.221594 4.378755 4.160440 6.138219 2.146204 4.868404 3.601688 3.240661 3.314874 4.939270 4.502465 5.792082 5.624823 2.913223 1.107187 2.589624 5.507275 6.823861 2.731529 3.389339 3.848835 1.793775 1.790821 0.000000 C9H9ClN2O3 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 0 219.5608999999999 AuxInfo=1/0/N:14,15,10,12,9,7,13,11,8,1,5,6,2,3,4/E:(1,2)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:24ClO1O1O1NNC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s3s4;;s2s5s7;s7;s7;s6s9;s10;s1s11s12;s5;s5;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9731283 0.3013990 0.2440445 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5673 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 5.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1142.14312258760 -1141.30597986010 0.837142727492 -1140.84696319281 0.459016667291 -1142.32533137968 -1.478368186870 -1142.37489784313 -0.049566463447 -1142.42328567503 -0.048387831901 -1142.54897874461 -0.125693069582 -1142.57084929233 -0.021870547720 -1142.57234799084 -0.001498698507 -1142.57269289833 -0.000344907487 -1142.57270808563 -0.000015187300 -1142.57271186753 -0.000003781905 -1142.57271297498 -0.000001107449 -1142.57279074013 -0.000077765148 -1142.57279015227 0.000000587859 -1142.57279097197 -0.000000819696 -1142.57279104573 -0.000000073764 -1142.57279108968 -0.000000043951 -1142.57279111759 -0.000000027908 -1142.57279112094 -0.000000003349 -1142.57279112111 -0.000000000171 -1142.57279112113 -0.000000000019 -1142.57279112114 -0.000000000016 -1142.57279112 23 1.138214238404e+03 -4.808910831608e+03 1.467377625024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 4.76D+02 1.06D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 7.36D+02 1.02D+01. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.92D+00 2.09D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 1.96D-03 3.80D-03. 57 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 3.88D-07 6.04D-05. 12 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 2.90D-11 7.33D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 4.33D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.589 -5.497 143.457 -1.002 1.625 71.273 389.769 -21.882 329.396 -13.445 20.603 126.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1083.600S 2017-11-27T11:37:21.000+01:00 -100.73234 -18.81477 -18.81184 -18.74666 -14.22544 -14.05540 -10.01870 -10.01199 -10.00118 -9.95939 -9.95874 -9.95413 -9.95200 -9.95108 -9.93699 -9.21116 -7.03753 -7.02334 -7.02202 -1.12360 -0.96783 -0.96095 -0.87112 -0.85371 -0.80036 -0.76189 -0.72055 -0.67539 -0.66104 -0.65437 -0.59977 -0.57017 -0.52240 -0.50098 -0.48856 -0.47437 -0.47139 -0.46103 -0.44473 -0.44148 -0.43605 -0.42292 -0.39386 -0.38766 -0.37833 -0.37493 -0.36325 -0.36056 -0.34863 -0.34410 -0.31524 -0.30023 -0.28131 -0.27764 -0.26490 -0.25621 -0.24505 -0.22416 -0.21621 -0.14880 -0.09694 -0.07328 -0.04642 -0.02128 0.05152 0.05309 0.06411 0.07516 0.08206 0.10030 0.10926 0.11733 0.13134 0.13492 0.14153 0.14433 0.16142 0.16661 0.17378 0.18716 0.19781 0.20070 0.21096 0.23270 0.23776 0.24670 0.24943 0.26634 0.27137 0.28189 0.29984 0.30175 0.30390 0.30943 0.32724 0.33664 0.33932 0.35615 0.35644 0.36906 0.37186 0.39455 0.40807 0.42227 0.42827 0.43781 0.45862 0.45943 0.48117 0.49561 0.50784 0.52037 0.52789 0.55140 0.57343 0.58260 0.59853 0.61437 0.62580 0.64065 0.65758 0.66817 0.68665 0.69404 0.70496 0.73336 0.75837 0.77264 0.79104 0.81954 0.83453 0.84968 0.86445 0.87402 0.90980 0.92281 0.92893 0.94319 0.97801 0.99773 1.01656 1.04178 1.06178 1.07575 1.10753 1.12224 1.13385 1.15944 1.18227 1.24105 1.29308 1.33784 1.39893 1.42382 1.53861 1.66962 1.70703 5.85349 5.88419 5.90250 8.80840 22.22624 22.48124 22.50733 22.52624 22.55323 22.56670 22.62254 22.66081 22.74255 31.32141 31.47336 41.43650 41.52934 41.54644 217.71280 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 Cl O O O N N C C C C C C C C C H H H H H H H H H 0.044238 -0.278758 -0.205025 -0.169338 -0.138196 0.005389 0.304659 0.158613 -0.431081 -0.376527 0.509611 -0.186906 -0.322915 -0.611686 -0.629542 0.298599 0.282182 0.268448 0.228255 0.229176 0.282362 0.259952 0.238563 0.239930 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 Cl O O O N N C C C C C C C C C 0.044238 -0.278758 -0.205025 -0.169338 -0.138196 0.005389 0.304659 0.158613 -0.132482 -0.094346 0.509611 0.081541 -0.322915 0.128107 0.108903 0.00000 -1.45511201e+00 -2.61567209e-01 1.13319928e+00 1.98588708e+02 -5.49693921e+00 1.43456922e+02 -1.00217715e+00 1.62518615e+00 7.12729011e+01 -11.3736 -2.1639 -0.0019 -0.0010 0.0008 5.2823 40.5725 45.0836 63.9285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5271 45.0781 63.9265 75.9896 109.6328 125.2644 150.4320 184.5697 202.6715 215.1768 261.2612 270.2374 321.8938 332.4515 348.6347 387.1398 424.8950 463.2476 473.6990 511.6540 590.6865 647.2764 656.5657 661.2200 722.8754 728.8769 733.4969 830.6145 848.2194 922.3084 936.9918 979.7935 1022.3743 1052.0962 1071.8584 1094.5455 1117.0287 1141.7294 1153.2619 1200.1070 1216.6669 1240.3384 1261.5233 1356.1992 1377.2399 1384.7562 1401.6201 1415.8412 1441.0966 1465.3244 1468.7598 1475.0642 1488.2650 1501.8976 1554.3470 1577.1576 1599.8968 2969.8674 2975.4685 3042.7100 3052.2678 3122.2207 3127.1312 3163.2582 3177.4680 3181.5363 6.0073 14.8161 4.3652 4.6812 2.3670 1.6441 2.2913 2.0023 6.7625 4.3966 4.4743 3.5242 4.9185 4.7566 10.7066 2.8212 4.0355 4.3273 7.4648 5.5411 5.5824 7.8589 6.8451 6.8666 9.8522 6.0905 4.1071 6.3702 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