Gaussian 09 GINC-KIMIK2020 CBGUSER 000032424 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 454.3737999999999 0 1 AuxInfo=1/0/N:22,21,20,19,18,15,12,13,14,16,17,7,1,2,3,4,5,6,9,11,10,8/E:(7,8)(10,11)(13,14,15,16,17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:26ClClClClClClClSN2N2N2C3C3C3C3CCC3C3C3C3C3HHHH/rB:;;;;;;;;;;s9s11;s9s10;s8s10s11;s8;s1s2s3s12;s4s5s6s13;s7s15;s15;s18;s19;s20s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31262.inp" -scrdir="/scratch/" chk=000032424.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032424 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 35 35 35 35 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 13 15 15 18 19 19 20 20 21 21 22 16 16 16 17 17 17 18 14 15 12 13 13 14 12 14 16 17 18 19 20 21 23 22 24 22 25 26 1.8106 1.8085 1.8098 1.8107 1.8084 1.8098 1.73 1.7851 1.7915 1.3428 1.3427 1.3427 1.341 1.3429 1.341 1.4908 1.491 1.3949 1.3949 1.3949 1.3948 1.0876 1.3949 1.0873 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 12 13 12 9 9 11 9 9 10 8 8 10 8 8 18 1 1 1 2 2 3 4 4 4 5 5 6 7 7 15 15 15 21 18 18 22 19 19 22 20 20 21 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 13 14 14 11 16 16 10 17 17 10 11 11 18 19 19 2 3 12 3 12 12 5 6 13 6 13 13 15 20 20 21 23 23 22 24 24 22 25 25 21 26 26 100.9764 113.3704 113.2148 113.2125 126.627 116.6653 116.7076 126.637 116.7168 116.6462 116.5356 116.5259 126.9384 122.8761 117.1281 119.9957 105.5697 107.8722 110.8301 105.7882 115.7402 110.6014 105.571 107.8703 110.8254 105.7878 115.739 110.608 122.5782 117.4297 119.9921 120.0074 121.3458 118.6468 120.0084 121.0154 118.9762 120.0012 120.0143 119.9845 119.9951 120.0137 119.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 15 15 14 14 13 13 12 12 14 14 13 13 14 14 12 12 9 9 9 11 11 11 9 9 9 10 10 10 8 8 19 19 8 8 18 18 7 7 15 15 15 15 23 23 18 18 24 24 19 19 25 25 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 15 15 12 12 13 13 13 13 14 14 12 12 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 11 18 19 11 16 10 17 9 17 8 11 9 16 8 10 1 2 3 1 2 3 4 5 6 4 5 6 7 20 7 20 21 23 21 23 22 24 22 24 22 25 22 25 21 26 21 26 20 26 20 26 -30.1172 150.0013 90.0147 -90.0024 0.009 -179.8605 -0.0177 179.9109 0.0242 -179.9045 -179.8908 -0.0236 -0.0083 179.8611 179.8837 0.0164 59.9886 -179.8625 -59.6026 -119.8942 0.2547 120.5147 59.9949 -179.8588 -59.5951 -120.0691 0.0771 120.3408 0.0054 179.9814 -179.977 -0.001 -179.9871 0.0424 -0.0038 -179.9743 179.9889 -0.0617 0.0117 179.9611 -0.0022 -179.9798 179.9691 -0.0085 -0.0176 179.9764 -179.9681 0.0259 0.0129 -179.9811 179.9905 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 14878 NPrTT= 69844 LenC2= 11350 LenP2D= 32512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 7.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00796 0.00899 0.01667 0.01926 0.02065 0.02132 0.02157 0.02157 0.02158 0.02158 0.02169 0.02334 0.02339 0.02447 0.02571 0.03168 0.03599 0.05202 0.10508 0.11126 0.11858 0.12094 0.15624 0.15975 0.16001 0.16004 0.18338 0.21464 0.21917 0.22343 0.22524 0.24096 0.24740 0.24994 0.24999 0.25000 0.25004 0.25008 0.25048 0.25073 0.25130 0.25216 0.25295 0.25358 0.25447 0.25619 0.25824 0.25988 0.26521 0.26955 0.29232 0.29919 0.32409 0.33337 0.34815 0.35090 0.35146 0.35272 0.35365 0.42070 0.42966 0.45881 0.46281 0.46815 0.47441 0.51478 0.52147 0.54102 0.56294 0.56799 0.58859 RFO step: Lambda=-1.72453365D-07. 1 2 0.00084425 0.00000049 0.00000044 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.52046 3.47605 3.52348 3.51695 3.48047 3.52406 3.42910 3.41240 3.47964 2.57869 2.57261 2.56255 2.57761 2.55887 2.58834 2.89897 2.89994 2.67017 2.67155 2.66220 2.66876 2.06807 2.67037 2.06674 2.67038 2.06796 2.06908 1.76952 2.00164 2.00398 2.00294 2.18794 2.02230 2.07291 2.18895 2.02408 2.07014 2.10081 2.00161 2.18076 2.14132 2.05783 2.08214 1.90299 1.90422 1.89804 1.90468 1.96531 1.88782 1.90358 1.90460 1.89751 1.90204 1.96390 1.89150 2.10964 2.06311 2.11040 2.09935 2.07924 2.10458 2.08318 2.08953 2.11047 2.09107 2.09035 2.10175 2.10016 2.08279 2.10023 0.02685 -3.11291 1.30749 -1.90071 0.01355 -3.13626 -0.00254 3.13412 -0.01136 3.13527 -3.12291 0.01665 -0.00898 3.14105 3.13238 -0.00728 0.98776 3.09885 -1.07813 -2.16148 -0.05039 2.05582 1.01029 3.12084 -1.05784 -2.13587 -0.02533 2.07918 -0.06528 3.08628 -3.13937 0.01219 -3.08146 0.06734 -0.00415 -3.13853 3.13925 0.00009 -0.01205 3.13197 -0.00384 -3.13923 3.13044 -0.00495 0.00388 -3.13877 -3.14018 0.00036 0.00399 -3.13654 3.13933 -0.00119 -0.00007 0.00000 0.00003 -0.00005 0.00000 0.00002 0.00003 -0.00006 0.00005 -0.00007 0.00012 -0.00012 0.00012 0.00006 -0.00012 0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00003 0.00006 -0.00021 0.00000 -0.00001 0.00001 -0.00010 0.00030 -0.00013 0.00014 -0.00015 0.00017 0.00007 -0.00023 -0.00004 -0.00002 -0.00005 -0.00015 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00002 0.00015 -0.00009 -0.00006 0.00004 0.00003 0.00009 -0.00012 0.00009 -0.00008 -0.00001 0.00001 -0.00001 -0.00001 -0.00033 0.00018 0.00015 0.00005 0.00005 0.00008 -0.00007 -0.00003 -0.00008 0.00000 0.00003 0.00009 -0.00004 0.00000 -0.00007 0.00026 -0.00019 -0.00008 -0.00010 0.00004 0.00005 -0.00004 0.00002 0.00002 0.00003 0.00003 -0.00006 0.00002 0.00002 -0.00004 0.00048 0.00032 0.00076 0.00068 -0.00005 -0.00031 0.00012 0.00006 -0.00003 0.00003 -0.00033 -0.00015 -0.00010 0.00016 0.00038 0.00021 0.00019 0.00029 0.00014 -0.00005 0.00005 -0.00010 -0.00003 0.00002 -0.00007 -0.00009 -0.00003 -0.00013 -0.00025 -0.00023 -0.00017 -0.00015 0.00015 0.00023 0.00005 0.00013 0.00012 0.00020 0.00010 0.00018 0.00009 0.00014 0.00001 0.00006 0.00004 0.00006 -0.00004 -0.00002 -0.00014 -0.00015 -0.00018 -0.00020 -0.00029 0.00006 0.00021 -0.00017 0.00004 0.00013 0.00004 -0.00012 0.00011 -0.00008 0.00017 -0.00015 0.00017 0.00009 -0.00012 0.00009 0.00004 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00000 0.00005 -0.00006 0.00006 0.00001 -0.00003 -0.00005 0.00008 -0.00012 0.00012 -0.00001 0.00001 -0.00006 0.00004 0.00001 -0.00004 0.00019 -0.00011 0.00009 -0.00014 0.00001 0.00001 0.00010 -0.00004 -0.00002 -0.00006 0.00006 -0.00005 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00116 -0.00089 -0.00042 -0.00055 0.00033 -0.00034 -0.00012 0.00021 0.00001 -0.00033 0.00022 -0.00008 -0.00039 0.00029 -0.00003 0.00026 -0.00060 -0.00040 -0.00057 -0.00122 -0.00102 -0.00120 -0.00093 -0.00087 -0.00097 -0.00063 -0.00056 -0.00066 -0.00006 -0.00017 0.00008 -0.00003 0.00020 0.00012 0.00008 -0.00001 -0.00009 -0.00010 0.00002 0.00001 -0.00011 -0.00005 -0.00002 0.00004 -0.00005 0.00001 -0.00004 0.00002 0.00009 0.00003 0.00003 -0.00003 -0.00062 0.00008 0.00028 -0.00038 0.00004 0.00012 0.00006 -0.00022 0.00041 -0.00021 0.00031 -0.00030 0.00033 0.00016 -0.00035 0.00005 0.00002 -0.00003 -0.00018 0.00005 0.00002 -0.00003 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 0.00008 -0.00005 -0.00006 0.00009 -0.00004 0.00014 -0.00011 0.00006 -0.00013 0.00007 -0.00010 0.00011 -0.00001 -0.00032 0.00012 0.00019 0.00006 0.00001 0.00027 -0.00017 0.00006 -0.00022 0.00000 0.00004 0.00019 -0.00007 -0.00002 -0.00014 0.00033 -0.00024 -0.00009 -0.00013 0.00007 0.00006 -0.00006 0.00004 0.00002 0.00005 0.00002 -0.00007 0.00004 0.00002 -0.00006 -0.00068 -0.00057 0.00034 0.00013 0.00028 -0.00065 0.00000 0.00027 -0.00002 -0.00030 -0.00011 -0.00023 -0.00050 0.00046 0.00036 0.00047 -0.00040 -0.00011 -0.00044 -0.00127 -0.00097 -0.00130 -0.00097 -0.00085 -0.00104 -0.00072 -0.00060 -0.00079 -0.00031 -0.00040 -0.00009 -0.00018 0.00035 0.00034 0.00013 0.00012 0.00003 0.00010 0.00012 0.00019 -0.00002 0.00009 -0.00001 0.00010 -0.00001 0.00007 -0.00008 0.00000 -0.00004 -0.00012 -0.00015 -0.00023 3.51984 3.47614 3.52375 3.51657 3.48050 3.52418 3.42915 3.41218 3.48005 2.57848 2.57292 2.56225 2.57794 2.55904 2.58799 2.89902 2.89996 2.67014 2.67137 2.66226 2.66877 2.06804 2.67036 2.06671 2.67033 2.06795 2.06907 1.76960 2.00159 2.00392 2.00303 2.18791 2.02244 2.07280 2.18901 2.02396 2.07021 2.10071 2.00173 2.18075 2.14100 2.05795 2.08233 1.90305 1.90422 1.89831 1.90450 1.96537 1.88760 1.90358 1.90464 1.89770 1.90196 1.96388 1.89136 2.10997 2.06287 2.11031 2.09921 2.07931 2.10464 2.08312 2.08957 2.11049 2.09112 2.09037 2.10168 2.10020 2.08281 2.10017 0.02617 -3.11348 1.30783 -1.90058 0.01383 -3.13691 -0.00254 3.13439 -0.01139 3.13498 -3.12303 0.01642 -0.00948 3.14151 3.13274 -0.00681 0.98736 3.09874 -1.07856 -2.16274 -0.05136 2.05452 1.00932 3.11999 -1.05888 -2.13659 -0.02593 2.07839 -0.06559 3.08589 -3.13946 0.01201 -3.08111 0.06768 -0.00402 -3.13841 3.13928 0.00019 -0.01193 3.13217 -0.00386 -3.13914 3.13043 -0.00485 0.00387 -3.13870 -3.14026 0.00036 0.00395 -3.13666 3.13918 -0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000028 0.004803 0.000844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.106274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 13 15 15 18 19 19 20 20 21 21 22 16 16 16 17 17 17 18 14 15 12 13 13 14 12 14 16 17 18 19 20 21 23 22 24 22 25 26 1.8629 1.8394 1.8645 1.8611 1.8418 1.8649 1.8146 1.8058 1.8413 1.3646 1.3614 1.356 1.364 1.3541 1.3697 1.5341 1.5346 1.413 1.4137 1.4088 1.4122 1.0944 1.4131 1.0937 1.4131 1.0943 1.0949 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 14 12 13 12 9 9 11 9 9 10 8 8 10 8 8 18 1 1 1 2 2 3 4 4 4 5 5 6 7 7 15 15 15 21 18 18 22 19 19 22 20 20 21 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 13 14 14 11 16 16 10 17 17 10 11 11 18 19 19 2 3 12 3 12 12 5 6 13 6 13 13 15 20 20 21 23 23 22 24 24 22 25 25 21 26 26 101.3858 114.6854 114.8194 114.7602 125.36 115.8693 118.7691 125.4176 115.9715 118.6103 120.3674 114.6841 124.9484 122.6886 117.9051 119.2979 109.0334 109.1035 108.7499 109.13 112.6042 108.1641 109.0669 109.1256 108.7195 108.9786 112.5232 108.375 120.8734 118.2074 120.9168 120.2837 119.1316 120.5834 119.3575 119.7212 120.9211 119.8096 119.7682 120.4211 120.3305 119.3353 120.3342 -DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 15 15 14 14 13 13 12 12 14 14 13 13 14 14 12 12 9 9 9 11 11 11 9 9 9 10 10 10 8 8 19 19 8 8 18 18 7 7 15 15 15 15 23 23 18 18 24 24 19 19 25 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 15 15 12 12 13 13 13 13 14 14 12 12 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 11 18 19 11 16 10 17 9 17 8 11 9 16 8 10 1 2 3 1 2 3 4 5 6 4 5 6 7 20 7 20 21 23 21 23 22 24 22 24 22 25 22 25 21 26 21 26 20 26 20 1.5384 -178.3567 74.9135 -108.9028 0.7765 -179.6944 -0.1458 179.5721 -0.6511 179.6379 -178.9298 0.9539 -0.5145 179.9688 179.4724 -0.4171 56.5946 177.5508 -61.7721 -123.8434 -2.8872 117.7898 57.8854 178.8108 -60.6098 -122.3765 -1.4511 119.1283 -3.74 176.831 -179.8727 0.6984 -176.5548 3.8582 -0.2376 -179.8246 179.8657 0.0051 -0.6906 179.4489 -0.2201 -179.8645 179.3609 -0.2835 0.2223 -179.8383 -179.9189 0.0205 0.2285 -179.7103 179.8705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.3737999999999 AuxInfo=1/0/N:22,21,20,19,18,15,12,13,14,16,17,7,1,2,3,4,5,6,9,11,10,8/E:(7,8)(10,11)(13,14,15,16,17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:26ClClClClClClClSN2N2N2C3C3C3C3CCC3C3C3C3C3HHHH/rB:;;;;;;;;;;s9s11;s9s10;s8s10s11;s8;s1s2s3s12;s4s5s6s13;s7s15;s15;s18;s19;s20s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882183 0.000000 2.926651 2.885726 0.000000 5.878787 6.938157 5.087313 0.000000 6.933776 7.815810 6.929578 2.882181 0.000000 5.081043 6.926846 5.853882 2.926650 2.885621 0.000000 8.551661 7.961333 8.029600 5.884739 4.193194 6.583571 0.000000 6.257022 5.215057 6.259064 6.258203 5.212989 6.256985 3.299276 0.000000 3.124933 4.036247 3.115614 3.125921 4.036573 3.116663 5.822228 4.462092 0.000000 5.102720 5.218502 5.099839 3.718963 2.910322 3.717251 3.555350 2.668964 2.399469 0.000000 3.718152 2.911673 3.719215 5.105812 5.217645 5.097962 5.167249 2.668865 2.399596 2.399546 0.000000 2.724112 2.799154 2.719736 4.343527 5.037335 4.333693 5.931639 3.890007 1.342770 2.681091 1.342912 0.000000 4.340877 5.037417 4.334214 2.724220 2.799184 2.719953 4.694044 3.889913 1.342690 1.342733 2.681037 2.244146 0.000000 4.755053 4.249207 4.755454 4.757439 4.247729 4.752810 3.913899 1.785051 2.677043 1.340964 1.341009 2.240827 2.240669 0.000000 7.162370 6.683394 7.514112 6.400606 4.564690 5.987028 2.745456 1.791543 5.115979 2.882575 3.951454 4.930102 4.180025 2.759322 0.000000 1.810630 1.808521 1.809846 5.281186 6.402481 5.267573 7.345103 5.080193 2.412972 4.171934 2.413638 1.490846 3.612818 3.610342 6.278370 0.000000 5.277818 6.402955 5.269972 1.810694 1.808422 1.809823 5.065268 5.079447 2.413715 2.412838 4.172047 3.613410 1.491012 3.609857 4.971550 4.826659 0.000000 8.105265 7.741725 8.190504 6.250124 4.108860 6.142767 1.729993 2.805103 5.667038 3.271685 4.890002 5.726896 4.521401 3.576117 1.394936 7.162601 4.972425 0.000000 7.237948 7.007451 8.103874 7.142915 5.150158 6.146376 4.031143 2.726593 5.611867 3.648331 4.497166 5.409311 4.774113 3.503011 1.394881 6.658722 5.515845 2.416001 0.000000 9.009837 8.923855 9.322909 6.871315 4.314847 6.446396 2.676201 4.092876 6.586093 4.254363 6.067918 6.800178 5.360313 4.756046 2.415999 8.252684 5.517465 1.394930 2.789586 0.000000 8.238272 8.294863 9.246820 7.692248 5.315886 6.449780 4.518752 4.039498 6.538620 4.550346 5.756015 6.534915 5.575068 4.701303 2.416067 7.819320 6.011747 2.789840 1.394848 2.415886 0.000000 9.069887 9.168974 9.804341 7.567471 4.929988 6.594494 3.984418 4.580028 6.978157 4.806251 6.436554 7.155112 5.835342 5.222710 2.789863 8.545491 6.012418 2.416173 2.415907 1.394909 1.394785 0.000000 6.749416 6.455590 7.868485 7.543820 5.822111 6.370042 4.913741 2.856190 5.590138 3.973542 4.261045 5.200983 4.983359 3.550459 2.169517 6.286333 5.894982 3.410497 1.087564 3.876932 2.140773 3.392182 0.000000 9.835509 9.794780 9.981818 7.077083 4.450387 6.876155 2.817534 4.970149 7.235307 4.927154 6.902112 7.564258 5.947016 5.566108 3.408078 9.041737 5.894879 2.165857 3.876723 1.087262 3.394202 2.144146 4.963940 0.000000 8.539595 8.744671 9.842966 8.438318 6.074082 6.878327 5.604730 4.880339 7.148687 5.367352 6.397757 7.125439 6.279441 5.471575 3.400385 8.317572 6.692745 3.875951 2.154263 3.400055 1.086111 2.153890 2.459565 4.288152 0.000000 9.925821 10.179194 10.759742 8.235208 5.464693 7.118189 4.830322 5.665915 7.852953 5.750316 7.462355 8.116074 6.686740 6.256167 3.875922 9.503422 6.693802 3.400435 3.400047 2.154270 2.153918 1.086060 4.285180 2.464907 2.480470 0.000000 0.2129807 0.1120493 0.0894776 -100.72933 -100.72430 -88.13564 -14.06810 -14.06695 -14.06656 -10.09118 -10.09028 -10.04846 -10.04780 -10.04671 -9.98744 -9.96845 -9.93989 -9.93583 -9.93528 -9.93138 -9.21427 -9.21355 -9.21310 -9.21295 -9.21104 -9.20916 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8.71006 8.74599 8.77800 8.88900 22.26120 22.36495 22.39282 22.41974 22.49971 22.51835 22.54315 22.54589 22.63612 22.63890 22.76831 31.42332 31.49293 31.50677 191.78418 217.47229 217.56375 217.56821 217.59560 217.63850 217.67683 217.80828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73437 -100.73368 -100.73321 -100.73307 -100.73121 -100.72933 -100.72430 -88.13564 -14.06810 -14.06695 -14.06656 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5.057174 3.782074 1.413725 7.414514 5.715071 2.439305 0.000000 9.427848 8.965080 8.982683 6.580969 4.417436 7.089410 2.773814 4.172231 6.629759 4.305474 6.091223 6.847626 5.412773 4.764430 2.454937 8.338989 5.643951 1.408778 2.828764 0.000000 9.413800 9.098149 9.714764 7.681318 5.087233 7.190056 4.631687 4.125901 7.067297 4.693812 6.291645 7.162560 5.892863 4.981955 2.450852 8.631747 6.243149 2.817376 1.412245 2.451627 0.000000 9.946390 9.633407 9.885964 7.395119 4.831634 7.380527 4.095146 4.666681 7.301954 4.913505 6.741779 7.529414 6.044191 5.382414 2.827651 9.039500 6.206325 2.435868 2.444473 1.413098 1.413103 0.000000 8.006238 7.511993 8.671081 7.695106 5.533998 6.820204 4.982771 2.888595 6.207220 4.090929 4.981755 5.989169 5.317825 3.903287 2.168555 7.308372 6.092410 3.427373 1.094375 3.923063 2.182841 3.440685 0.000000 10.050480 9.605570 9.349020 6.646241 4.671062 7.526025 2.882772 5.032592 7.124055 4.940065 6.770230 7.432316 5.908717 5.489296 3.441001 8.902917 5.977385 2.169909 3.922371 1.093670 3.447558 2.186609 5.016619 0.000000 10.033073 9.832396 10.575809 8.490880 5.756303 7.696173 5.725996 4.970279 7.840648 5.537211 7.094621 7.948022 6.679077 5.827898 3.439886 9.391844 6.958360 3.911687 2.174069 3.444821 1.094319 2.181839 2.512393 4.356054 0.000000 10.912501 10.704401 10.856555 8.026523 5.350604 8.012735 4.944378 5.761427 8.216672 5.868647 7.798487 8.532717 6.917522 6.432921 3.922539 10.054132 6.900881 3.425387 3.439406 2.170646 2.181403 1.094912 4.350911 2.511561 2.520191 0.000000 0.2091167 0.1101493 0.0875941 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= 269 269 269 269 269 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 14878 NPrTT= 69844 LenC2= 11271 LenP2D= 32159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.68D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 268 268 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -4202.44770806994 -4201.87120586654 0.576502203400 -4200.48908982106 1.382116045488 -4202.33665234859 -1.847562527538 -4202.73816048929 -0.401508140694 -4202.72262944029 0.015531048998 -4202.77123930612 -0.048609865828 -4202.77739220105 -0.006152894935 -4202.77783463666 -0.000442435608 -4202.77790432116 -0.000069684495 -4202.77791607344 -0.000011752285 -4202.77833756605 -0.000421492613 -4202.77833604699 0.000001519064 -4202.77833806247 -0.000002015477 -4202.77833862812 -0.000000565655 -4202.77833874009 -0.000000111969 -4202.77833874373 -0.000000003643 -4202.77833874395 -0.000000000215 -4202.77833874382 0.000000000126 -4202.77833874393 -0.000000000103 -4202.77833874 20 4.191646861123e+03 -1.616827828838e+04 4.669026847446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854661. IVT= 277898 IEndB= 277898 NGot= 939524096 MDV= 24246168 LenX= 24246168 LenY= 24160463 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61369696e+00 2.15603438e-01 7.06242501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 17 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.002068733 -0.010888929 0.026139049 0.007918122 0.022669810 -0.005437716 -0.010771808 -0.017659282 -0.018898687 -0.019310127 -0.007537002 -0.018789551 0.024177643 0.004271023 -0.004916514 -0.010719210 -0.000959642 0.026211844 -0.009127596 -0.008595668 -0.035269050 -0.009181071 0.027076324 -0.012004612 -0.008355457 -0.007313695 0.003247522 0.001572468 -0.012343277 0.002317321 -0.006857212 0.007829413 -0.002781418 -0.008012744 0.012087431 -0.002005546 0.012069085 -0.009466598 0.000275753 0.026459674 0.016774916 -0.005291834 -0.003236224 -0.003525034 -0.000498482 -0.019874140 0.009067409 0.002146328 0.004967299 -0.020748565 0.001655613 0.009229042 0.001689806 0.015531589 0.000048135 0.006217541 0.010517233 0.010267742 -0.007694512 0.000539247 0.003028862 0.003229795 0.011778159 0.006538683 -0.003621967 0.003913138 -0.004952429 0.003544626 -0.001118454 0.000763539 -0.002893478 -0.004848598 0.000628392 0.001893274 0.005517431 0.004798064 -0.003103721 0.002070234 0.035269050 0.011668428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4202.80562855929 -4202.80565847130 -0.000029912011 -4202.80565873461 -0.000000263309 -4202.80565890042 -0.000000165813 -4202.80565897951 -0.000000079087 -4202.80565899257 -0.000000013059 -4202.80565899309 -0.000000000524 -4202.80565899307 0.000000000027 -4202.80565899 8 4.190115089520e+03 -1.607460536969e+04 4.623310002244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854661. IVT= 277898 IEndB= 277898 NGot= 939524096 MDV= 24246168 LenX= 24246168 LenY= 24160463 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735117 -100.734110 -100.733998 -100.733380 -100.732773 -100.732673 -100.724492 -88.146246 -14.066448 -14.065889 -14.062439 -10.098059 -10.096825 -10.051044 -10.049179 -10.048951 -9.996495 -9.977989 -9.946854 -9.944399 -9.943250 -9.939667 -9.213791 -9.212631 -9.212523 -9.212078 -9.211285 -9.211199 -9.203458 -7.747438 -7.040813 -7.039534 -7.039464 -7.039125 -7.038193 -7.038127 -7.029384 -7.025404 -7.024895 -7.024355 -7.024228 -7.023930 -7.023787 -7.023675 -7.023149 -7.023002 -7.022928 -7.022588 -7.022457 -7.015482 -7.014943 -5.770650 -5.764835 -5.757336 -1.007375 -0.905232 -0.896622 -0.861826 -0.858063 -0.839815 -0.786176 -0.776566 -0.775227 -0.774420 -0.773044 -0.764723 -0.708000 -0.700846 -0.692676 -0.663269 -0.603993 -0.581921 -0.567998 -0.564266 -0.558611 -0.500500 -0.484031 -0.475210 -0.455890 -0.452832 -0.447224 -0.444572 -0.431917 -0.425815 -0.424502 -0.420469 -0.410362 -0.386429 -0.367234 -0.359717 -0.355123 -0.346958 -0.345398 -0.334707 -0.314924 -0.314062 -0.311413 -0.310082 -0.309870 -0.304258 -0.299671 -0.292736 -0.290592 -0.288883 -0.286905 -0.284961 -0.274927 -0.273336 -0.269172 -0.256652 -0.254402 -0.250580 -0.243705 -0.143969 -0.135829 -0.100518 -0.098869 -0.083398 -0.071439 -0.059685 -0.055800 -0.053057 -0.047482 -0.024807 -0.005627 0.014383 0.032527 0.066888 0.101977 0.107107 0.108872 0.115891 0.119933 0.127372 0.139169 0.165446 0.168962 0.176689 0.196013 0.209056 0.223380 0.237968 0.239046 0.253181 0.262319 0.269111 0.284479 0.288577 0.298317 0.302427 0.308543 0.312845 0.319838 0.324457 0.330910 0.332796 0.339500 0.345868 0.352656 0.356570 0.360201 0.364454 0.376376 0.386682 0.395380 0.403408 0.404642 0.420081 0.423271 0.429847 0.433042 0.439656 0.459842 0.474901 0.490377 0.503273 0.510809 0.521342 0.534388 0.545966 0.549191 0.558520 0.560159 0.569628 0.571785 0.579391 0.587039 0.592908 0.610627 0.616710 0.633118 0.641118 0.651139 0.656161 0.666530 0.673607 0.682552 0.683782 0.687341 0.700031 0.711344 0.722586 0.726262 0.732878 0.741187 0.745494 0.749611 0.765763 0.774146 0.789713 0.794818 0.809565 0.816325 0.834810 0.855239 0.874091 0.895290 0.909542 0.925266 0.932205 0.935707 0.983925 0.989212 0.993123 1.008274 1.031085 1.041033 1.081566 1.088068 1.102835 1.113326 1.147595 1.210174 1.256081 1.296630 1.418163 1.424880 1.456298 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74388 1.22395 0.97504 1.01095 1.09796 0.91063 1.79621 1.80174 1.78833 0.22793 0.22717 0.22868 0.83906 0.91316 0.73743 0.82014 0.89838 0.63497 0.74388 1.22395 0.97517 1.01033 1.10129 0.90148 1.80351 1.78022 1.80269 0.22681 0.22948 0.22704 0.93815 0.63259 0.92594 0.93191 0.47526 0.91948 0.74388 1.22395 0.97505 1.01096 1.09800 0.91107 1.80068 1.79800 1.78758 0.22743 0.22760 0.22879 0.89747 0.86400 0.72750 0.90492 0.82615 0.62360 0.74388 1.22395 0.97506 1.01092 1.09835 0.91060 1.80084 1.79621 1.78921 0.22725 0.22791 0.22856 0.90165 0.83923 0.74923 0.88020 0.81830 0.65044 0.74388 1.22395 0.97515 1.01036 1.10085 0.90176 1.78085 1.80285 1.80272 0.22942 0.22690 0.22706 0.64064 0.92924 0.92609 0.48723 0.92350 0.92234 0.74388 1.22395 0.97505 1.01095 1.09784 0.91132 1.79766 1.80170 1.78692 0.22764 0.22731 0.22887 0.85955 0.91085 0.71866 0.82067 0.92350 0.61232 0.74384 1.22400 0.97494 1.00963 1.09199 0.92823 1.79898 1.80243 1.78591 0.22757 0.22741 0.22864 0.87558 0.91855 0.70875 0.88285 0.94972 0.64315 0.74110 1.22725 0.97921 1.00553 1.09688 0.86079 1.78849 1.79661 1.80922 0.21173 0.21079 0.20869 0.58160 0.68118 0.84332 0.21982 0.51720 0.83281 1.15977 0.83020 0.89566 0.73489 1.04958 1.02428 0.85277 0.06938 0.03947 0.24312 1.15976 0.83020 0.89428 0.72918 1.13521 0.93474 0.85878 0.21754 -0.13530 0.26545 1.15977 0.83023 0.89474 0.73509 0.92455 1.14234 0.85906 -0.12983 0.24496 0.26629 1.17443 0.81413 0.78196 0.26653 0.89332 0.87176 0.77290 -0.20216 0.16482 0.19570 1.17442 0.81413 0.78282 0.26351 0.87376 0.89259 0.77310 0.17318 -0.22913 0.18854 1.17444 0.81411 0.77877 0.51418 0.88543 0.88191 0.77273 0.14757 0.18478 0.22879 1.17440 0.81397 0.74015 0.58586 0.82824 0.84135 0.90979 0.11249 0.08032 0.03364 1.17478 0.81366 0.69400 1.16787 0.86451 0.77321 0.76337 0.17552 0.18396 0.17130 1.17478 0.81365 0.69402 1.17333 0.76756 0.86773 0.76472 0.18603 0.17436 0.17002 1.17450 0.81387 0.74836 0.68945 0.87833 0.87060 0.78162 0.00762 0.11246 0.01526 1.17443 0.81407 0.75944 0.52533 0.87782 0.83439 0.88964 0.02206 0.21617 0.10222 1.17439 0.81408 0.75610 0.51720 0.86161 0.83695 0.91513 0.04379 0.18783 0.10137 1.17441 0.81417 0.75751 0.51546 0.87187 0.81829 0.91630 0.07797 0.12537 0.14621 1.17444 0.81416 0.75936 0.53243 0.89330 0.82208 0.88271 0.16623 0.16199 0.00148 0.51229 0.22614 0.51013 0.22592 0.51371 0.24350 0.51376 0.24388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C C H H H H 0.124365 0.150841 0.123370 0.128187 0.145216 0.121365 -0.022173 0.387794 0.100861 0.110155 0.072791 0.266595 0.293097 -0.382720 -0.120209 -0.782167 -0.786210 -0.092076 -0.215550 -0.208454 -0.217567 -0.208178 0.261574 0.263948 0.242781 0.242363 0.00000 1.95411047e+00 2.69614594e-01 7.10609611e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9669 0.6853 1.8062 5.3293 -170.1802 -187.0769 -176.4062 -1.2071 5.7394 6.0190 7.7076 -9.1892 1.4816 -1.2071 5.7394 6.0190 418.9804 69.1853 32.2581 97.4713 -0.0611 41.1212 94.8325 20.5895 7.3097 10.9316 -9557.9327 -4166.2406 -1659.0431 -80.6680 -120.5382 14.4522 315.4236 -179.5910 320.3003 -2363.8678 -1830.1533 -953.8960 147.6969 -56.5469 54.3218 0 -4202.805659 8.442E-9 6.059E-5 5.7304014,-6.8319135,1.101512,-0.8974655,4.2671223,4.4749676 C01 [X(C11H4Cl7N3S1)] 1.9541105 0.2696146 0.7106096 @ 0.000036121 0.000021079 -0.000058659 -0.000006917 -0.000004709 -0.000013006 -0.000009756 -0.000010017 -0.000025822 0.000023144 0.000024011 0.000040480 -0.000001642 0.000001922 0.000001524 -0.000000152 -0.000004196 0.000017479 -0.000000867 -0.000020615 -0.000030699 -0.000076512 -0.000019940 -0.000023201 -0.000118908 0.000077710 -0.000064329 -0.000049841 -0.000186322 0.000016862 0.000151329 -0.000018073 -0.000005250 -0.000031516 -0.000115425 0.000082897 0.000221567 0.000073609 0.000035965 -0.000114872 0.000207196 -0.000045788 0.000115294 -0.000046907 0.000077535 -0.000030654 -0.000000807 0.000083780 -0.000029911 -0.000035253 -0.000071811 -0.000051269 0.000048550 0.000035076 -0.000044848 0.000020893 -0.000022285 0.000013050 -0.000018365 -0.000029278 0.000014215 -0.000005787 -0.000020570 -0.000007105 0.000008159 0.000016168 0.000000214 -0.000007361 -0.000001740 -0.000000741 0.000006194 0.000004375 0.000000313 -0.000002757 -0.000001611 0.000000264 0.000007210 0.000001908 454.3737999999999 AuxInfo=1/0/N:22,21,20,19,18,15,12,13,14,16,17,7,1,2,3,4,5,6,9,11,10,8/E:(7,8)(10,11)(13,14,15,16,17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:26ClClClClClClClSN2N2N2C3C3C3C3CCC3C3C3C3C3HHHH/rB:;;;;;;;;;;s9s11;s9s10;s8s10s11;s8;s1s2s3s12;s4s5s6s13;s7s15;s15;s18;s19;s20s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000032424 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H4Cl7N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 454.3737999999999 0 1 AuxInfo=1/0/N:22,21,20,19,18,15,12,13,14,16,17,7,1,2,3,4,5,6,9,11,10,8/E:(7,8)(10,11)(13,14,15,16,17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:26ClClClClClClClSN2N2N2C3C3C3C3CCC3C3C3C3C3HHHH/rB:;;;;;;;;;;s9s11;s9s10;s8s10s11;s8;s1s2s3s12;s4s5s6s13;s7s15;s15;s18;s19;s20s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17879.inp" -scrdir="/scratch/" chk=000032424-Freq.chk nprocshared=8 mem=21GB #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 000032424 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 35 35 35 35 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000072 0.127550 0.033596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.091117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3058.3745359584 292 640 292 113 113 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.3737999999999 AuxInfo=1/0/N:22,21,20,19,18,15,12,13,14,16,17,7,1,2,3,4,5,6,9,11,10,8/E:(7,8)(10,11)(13,14,15,16,17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:26ClClClClClClClSN2N2N2C3C3C3C3CCC3C3C3C3C3HHHH/rB:;;;;;;;;;;s9s11;s9s10;s8s10s11;s8;s1s2s3s12;s4s5s6s13;s7s15;s15;s18;s19;s20s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014835 0.000000 3.036562 3.017951 0.000000 5.760272 6.971322 5.005940 0.000000 6.941314 7.890891 6.968515 3.015842 0.000000 4.958060 6.943590 5.904093 3.035718 3.017258 0.000000 8.026719 7.123612 6.866846 5.489014 4.656079 6.812245 0.000000 6.383321 5.219738 6.298627 6.419264 5.339466 6.398306 3.340156 0.000000 3.110960 4.074701 3.152220 3.123036 4.074337 3.145624 5.273153 4.524984 0.000000 5.145861 5.268862 5.139876 3.808739 2.934461 3.779310 3.480536 2.758931 2.414929 0.000000 3.821919 2.938473 3.763606 5.149635 5.266633 5.142360 4.558882 2.683775 2.415435 2.424257 0.000000 2.767887 2.811788 2.759209 4.366781 5.101216 4.373128 5.269128 3.934461 1.364583 2.720477 1.354097 0.000000 4.350201 5.100228 4.378056 2.766183 2.812903 2.763489 4.416116 3.984612 1.361368 1.356041 2.720054 2.295015 0.000000 4.865703 4.302686 4.818587 4.850701 4.292784 4.831427 3.572330 1.805764 2.720626 1.364011 1.369692 2.294168 2.291766 0.000000 7.609480 6.898479 7.526981 6.357461 4.546453 6.349969 2.814384 1.841348 5.257074 2.927316 4.100377 5.106882 4.276242 2.822086 0.000000 1.862948 1.839449 1.864543 5.279627 6.492998 5.296950 6.578044 5.165748 2.458087 4.254127 2.487255 1.534066 3.690950 3.715936 6.532756 0.000000 5.253595 6.492659 5.314733 1.861089 1.841783 1.864853 5.057686 5.245324 2.457238 2.487311 4.254293 3.693070 1.534581 3.711766 5.095569 4.913606 0.000000 8.274580 7.605242 7.764507 6.024409 4.268709 6.577268 1.814602 2.863120 5.585272 3.283624 4.777533 5.626237 4.498553 3.495611 1.412994 7.079118 5.064758 0.000000 8.251786 7.756808 8.591490 7.198501 4.950011 6.677137 4.123488 2.797460 6.089333 3.771424 5.025505 5.998305 5.057174 3.782074 1.413725 7.414514 5.715072 2.439304 0.000000 9.427848 8.965080 8.982682 6.580969 4.417437 7.089410 2.773814 4.172231 6.629759 4.305474 6.091223 6.847626 5.412773 4.764430 2.454937 8.338989 5.643951 1.408778 2.828763 0.000000 9.413800 9.098149 9.714763 7.681319 5.087234 7.190056 4.631687 4.125901 7.067297 4.693812 6.291645 7.162560 5.892864 4.981955 2.450852 8.631747 6.243149 2.817376 1.412245 2.451627 0.000000 9.946390 9.633407 9.885963 7.395120 4.831634 7.380527 4.095146 4.666681 7.301955 4.913505 6.741780 7.529414 6.044191 5.382414 2.827651 9.039499 6.206325 2.435868 2.444473 1.413098 1.413103 0.000000 8.006238 7.511993 8.671080 7.695106 5.533999 6.820204 4.982772 2.888595 6.207221 4.090929 4.981756 5.989169 5.317825 3.903287 2.168555 7.308372 6.092411 3.427373 1.094376 3.923062 2.182841 3.440685 0.000000 10.050480 9.605570 9.349020 6.646241 4.671063 7.526025 2.882772 5.032592 7.124055 4.940066 6.770230 7.432317 5.908718 5.489296 3.441001 8.902917 5.977385 2.169910 3.922371 1.093671 3.447559 2.186609 5.016619 0.000000 10.033072 9.832395 10.575808 8.490880 5.756303 7.696172 5.725996 4.970279 7.840648 5.537211 7.094621 7.948021 6.679076 5.827897 3.439885 9.391843 6.958359 3.911686 2.174068 3.444820 1.094318 2.181839 2.512392 4.356054 0.000000 10.912501 10.704401 10.856554 8.026523 5.350604 8.012735 4.944378 5.761426 8.216672 5.868647 7.798487 8.532717 6.917522 6.432920 3.922539 10.054131 6.900881 3.425387 3.439405 2.170646 2.181402 1.094911 4.350911 2.511561 2.520190 0.000000 C11H4Cl7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.3737999999999 AuxInfo=1/0/N:22,21,20,19,18,15,12,13,14,16,17,7,1,2,3,4,5,6,9,11,10,8/E:(7,8)(10,11)(13,14,15,16,17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,19.2,20.2,21.2/rA:26ClClClClClClClSN2N2N2C3C3C3C3CCC3C3C3C3C3HHHH/rB:;;;;;;;;;;s9s11;s9s10;s8s10s11;s8;s1s2s3s12;s4s5s6s13;s7s15;s15;s18;s19;s20s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2091167 0.1101493 0.0875941 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= 14878 NPrTT= 69844 LenC2= 11271 LenP2D= 32159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.68D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 268 268 268 268 269 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -4202.47031452183 -4201.29596780133 1.174346720501 -4197.89074132051 3.405226480822 -4201.82444147545 -3.933700154939 -4202.77260900099 -0.948167525541 -4202.76496227420 0.007646726790 -4202.80260394514 -0.037641670939 -4202.80434116700 -0.001737221864 -4202.80499930871 -0.000658141711 -4202.80523796318 -0.000238654462 -4202.80534887611 -0.000110912932 -4202.80538226864 -0.000033392531 -4202.80539095855 -0.000008689914 -4202.80559991921 -0.000208960655 -4202.80560026107 -0.000000341861 -4202.80559965250 0.000000608565 -4202.80560070096 -0.000001048455 -4202.80560074535 -0.000000044394 -4202.80560074765 -0.000000002296 -4202.80560074766 -0.000000000009 -4202.80560074776 -0.000000000102 -4202.80560074762 0.000000000140 -4202.80560075 22 4.190114831763e+03 -1.607460416093e+04 4.623309192459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855709. IVT= 278946 IEndB= 278946 NGot= 2818572288 MDV= 1903293312 LenX= 1903293312 LenY= 1903207607 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= 42778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927585181. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.50D-14 1.23D-09 XBig12= 5.70D+02 9.02D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.50D-14 1.23D-09 XBig12= 2.36D+02 2.61D+00. 78 vectors produced by pass 2 Test12= 2.50D-14 1.23D-09 XBig12= 2.20D+00 1.76D-01. 78 vectors produced by pass 3 Test12= 2.50D-14 1.23D-09 XBig12= 6.56D-03 9.92D-03. 77 vectors produced by pass 4 Test12= 2.50D-14 1.23D-09 XBig12= 6.17D-06 2.60D-04. 38 vectors produced by pass 5 Test12= 2.50D-14 1.23D-09 XBig12= 2.49D-09 4.07D-06. 3 vectors produced by pass 6 Test12= 2.50D-14 1.23D-09 XBig12= 5.99D-13 8.33D-08. 2 vectors produced by pass 7 Test12= 2.50D-14 1.23D-09 XBig12= 5.75D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 432 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.066 -1.433 199.835 -17.692 9.674 191.723 513.547 -14.287 407.772 -40.866 29.703 407.581 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2330.700S 2017-04-30T22:57:23.000+02:00 -100.73515 -100.73412 -100.73401 -100.73339 -100.73277 -100.73268 -100.72450 -88.14624 -14.06644 -14.06588 -14.06244 -10.09807 -10.09683 -10.05105 -10.04918 -10.04896 -9.99649 -9.97799 -9.94685 -9.94440 -9.94325 -9.93967 -9.21382 -9.21264 -9.21254 -9.21208 -9.21128 -9.21121 -9.20346 -7.74744 -7.04084 -7.03954 -7.03948 -7.03913 -7.03819 -7.03813 -7.02939 -7.02544 -7.02493 -7.02436 -7.02424 -7.02394 -7.02380 -7.02368 -7.02315 -7.02300 -7.02294 -7.02258 -7.02247 -7.01549 -7.01495 -5.77065 -5.76483 -5.75733 -1.00737 -0.90523 -0.89662 -0.86183 -0.85806 -0.83981 -0.78617 -0.77658 -0.77523 -0.77443 -0.77305 -0.76472 -0.70800 -0.70085 -0.69268 -0.66327 -0.60399 -0.58192 -0.56800 -0.56427 -0.55861 -0.50050 -0.48403 -0.47521 -0.45589 -0.45283 -0.44723 -0.44457 -0.43192 -0.42582 -0.42451 -0.42047 -0.41036 -0.38643 -0.36724 -0.35971 -0.35512 -0.34696 -0.34539 -0.33471 -0.31493 -0.31406 -0.31141 -0.31008 -0.30987 -0.30426 -0.29967 -0.29274 -0.29059 -0.28889 -0.28691 -0.28496 -0.27494 -0.27333 -0.26917 -0.25665 -0.25440 -0.25058 -0.24370 -0.14397 -0.13583 -0.10053 -0.09887 -0.08340 -0.07143 -0.05969 -0.05580 -0.05306 -0.04748 -0.02480 -0.00563 0.01438 0.03250 0.06689 0.10198 0.10710 0.10888 0.11589 0.11992 0.12736 0.13901 0.16546 0.16896 0.17668 0.19593 0.20900 0.22331 0.23796 0.23904 0.25313 0.26230 0.26910 0.28448 0.28859 0.29834 0.30242 0.30857 0.31286 0.31984 0.32447 0.33092 0.33280 0.33953 0.34587 0.35268 0.35657 0.36021 0.36445 0.37639 0.38669 0.39542 0.40342 0.40463 0.42007 0.42325 0.42985 0.43312 0.43957 0.45985 0.47491 0.49038 0.50327 0.51082 0.52134 0.53441 0.54596 0.54918 0.55851 0.56016 0.56963 0.57179 0.57940 0.58704 0.59291 0.61064 0.61671 0.63310 0.64111 0.65112 0.65617 0.66651 0.67358 0.68254 0.68380 0.68733 0.70005 0.71133 0.72259 0.72627 0.73290 0.74120 0.74555 0.74961 0.76577 0.77412 0.78971 0.79484 0.80958 0.81635 0.83485 0.85523 0.87410 0.89528 0.90954 0.92524 0.93219 0.93571 0.98391 0.98920 0.99313 1.00824 1.03105 1.04103 1.08150 1.08802 1.10293 1.11334 1.14760 1.21015 1.25609 1.29649 1.41817 1.42489 1.45632 5.09070 5.10902 5.18483 5.83769 5.84281 5.84407 5.84456 5.86206 5.86681 5.87137 5.87463 5.87575 5.87900 5.87926 5.88570 5.88592 5.88886 5.88944 5.89170 5.89371 5.89490 5.89959 5.90164 5.91080 7.48272 8.57288 8.63677 8.66277 8.69140 8.72007 8.74454 8.84306 22.25578 22.35575 22.38907 22.40070 22.48996 22.49360 22.51247 22.53219 22.61464 22.62196 22.74133 31.42115 31.49410 31.50834 191.75664 217.44539 217.52049 217.54014 217.56889 217.60369 217.63321 217.75053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C C H H H H 0.124375 0.150812 0.123382 0.128170 0.145067 0.121302 -0.022204 0.388032 0.100958 0.110288 0.072893 0.266440 0.293063 -0.383106 -0.120355 -0.782118 -0.785947 -0.091913 -0.215531 -0.208512 -0.217540 -0.208180 0.261575 0.263930 0.242771 0.242348 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C C 0.124375 0.150812 0.123382 0.128170 0.145067 0.121302 -0.022204 0.388032 0.100958 0.110288 0.072893 0.266440 0.293063 -0.383106 -0.120355 -0.782118 -0.785947 -0.091913 0.046043 0.055418 0.025231 0.034168 0.00000 1.97553943e+00 -2.14624943e-01 -6.68016180e-01 2.93066204e+02 -1.43251667e+00 1.99835001e+02 -1.76924353e+01 9.67379764e+00 1.91722826e+02 -7.6571 -6.5183 -0.0017 -0.0008 0.0022 1.5437 5.2358 6.3479 18.7363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2229 -3.4294 18.7299 26.8425 37.4726 58.6755 78.2124 97.8140 105.0571 133.3026 140.7690 153.5561 178.8281 194.7925 204.8667 209.2207 224.2297 244.9999 251.2557 276.3501 285.7458 304.9298 314.2427 331.2619 374.0862 389.6803 408.7239 420.0919 445.1195 455.0144 488.1451 537.8170 606.2148 623.3494 641.8149 655.5982 694.1270 706.3710 712.9062 717.9070 761.5985 767.6094 769.6601 774.1840 845.0967 870.5313 901.8780 905.0142 955.8324 991.3845 992.5776 996.6118 1028.9682 1109.4427 1123.3231 1172.6815 1174.6243 1217.4534 1254.1723 1283.7441 1326.4787 1369.4477 1416.8937 1428.3000 1441.4419 1451.5560 1576.1168 1582.9729 3144.2165 3155.3948 3169.2955 3180.0597 34.1227 27.0949 11.0270 10.6522 8.8998 23.1513 25.5014 10.2665 19.8793 6.1479 12.8905 28.7784 32.6080 20.7671 15.9759 18.4432 23.9379 7.9710 24.0484 25.7034 15.7465 22.1819 16.3688 8.5975 29.0767 18.2944 9.4295 9.4779 5.0643 9.3850 6.3978 5.5935 13.5042 12.9775 6.8604 12.8589 12.0601 5.1261 8.5323 7.7147 1.4349 6.1705 12.1710 8.2096 12.6236 1.3477 13.3026 13.2925 1.3744 3.9264 1.7934 7.1601 2.8961 2.5234 1.6181 12.5445 1.0582 12.0685 1.3852 12.1522 11.9936 11.3365 2.0557 12.4996 2.3703 11.2125 6.3682 6.8681 1.0862 1.0910 1.0953 1.1007 0.0008 0.0002 0.0023 0.0045 0.0074 0.0470 0.0919 0.0579 0.1293 0.0644 0.1505 0.3998 0.6144 0.4643 0.3951 0.4757 0.7091 0.2819 0.8945 1.1565 0.7575 1.2152 0.9524 0.5559 2.3974 1.6368 0.9281 0.9855 0.5912 1.1448 0.8982 0.9532 2.9240 2.9710 1.6650 3.2563 3.4236 1.5070 2.5550 2.3426 0.4904 2.1422 4.2479 2.8991 5.3118 0.6018 6.3750 6.4146 0.7398 2.2737 1.0410 4.1901 1.8066 1.8300 1.2030 10.1639 0.8603 10.5392 1.2838 11.7995 12.4337 12.5262 2.4316 15.0240 2.9017 13.9194 9.3206 10.1399 6.3266 6.3997 6.4822 6.5582 0.0022 0.0186 0.2960 0.5518 0.5106 0.3272 0.0157 0.2049 0.0305 0.0394 0.1238 1.1008 0.0276 0.9813 0.0217 0.7041 0.0969 1.9923 0.0898 0.0638 1.1132 0.8548 3.0970 0.4606 0.0336 0.5617 2.1685 5.5307 5.9664 3.0045 5.5993 9.7828 0.4448 95.3895 9.9375 109.7322 190.3507 20.3786 62.1565 120.8998 111.9445 9.1714 2.0391 71.6019 6.3057 0.1348 5.6455 5.7359 1.9784 44.8286 16.1300 26.4565 9.9209 15.2614 3.3371 4.5683 1.8291 310.6203 4.4723 7.7376 16.0435 0.9290 22.9102 245.3149 86.2254 527.3925 9.5282 1.6536 1.2298 6.4390 5.9583 12.0443 17 17 17 17 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.10 0.22 0.27 -0.02 0.03 -0.22 0.13 -0.27 0.20 -0.38 0.19 -0.26 0.02 -0.02 0.39 0.34 -0.16 -0.32 0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.01 -0.01 0.01 0.00 -0.03 -0.02 0.00 -0.04 0.01 -0.01 -0.05 -0.02 0.00 -0.05 0.00 -0.01 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