Gaussian 09 GINC-KIMIK2108 CBGUSER 000156669 EM64L-G09RevD.01 31-Aug-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 259.04719999999986 0 1 AuxInfo=1/0/N:15,12,13,9,10,14,17,6,16,11,7,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s3s4s6;s6;s6;s1s7;s9;s10;s11;s12s13;s2s14;s5s16;s4;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21898.inp" -scrdir="/scratch/" chk=000156669.chk nprocshared=8 mem=21GB #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 000156669 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 6 6 6 7 9 9 10 10 11 12 12 13 13 14 14 15 16 17 11 16 8 7 8 18 7 17 8 9 10 11 12 19 13 20 14 15 21 15 22 16 23 24 17 25 1.7232 1.7149 1.2416 1.4165 1.4018 1.0165 1.3459 1.3519 1.4544 1.3949 1.3948 1.379 1.3949 1.0869 1.3948 1.0859 1.3906 1.3947 1.0861 1.3949 1.0861 1.3905 1.0877 1.0861 1.3856 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 8 8 9 4 4 5 3 3 4 6 6 12 6 6 13 1 1 7 9 9 15 10 10 15 11 11 16 12 12 13 2 2 14 5 5 16 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 18 18 17 9 10 10 5 11 11 4 6 6 12 19 19 13 20 20 7 14 14 15 21 21 15 22 22 16 23 23 13 24 24 14 17 17 16 25 25 128.5047 113.228 118.2198 115.8523 120.0517 119.9471 120.0012 116.4482 118.5087 125.0431 125.0419 119.0666 115.8805 120.0002 121.178 118.821 119.995 122.7145 117.2481 123.4259 119.1491 117.4249 120.0011 120.007 119.9918 120.0046 120.0427 119.9505 119.727 120.2792 119.9938 119.9979 119.9987 120.0033 121.0552 121.0359 117.9089 124.0438 114.4868 121.4694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 8 8 18 18 7 7 18 18 17 17 7 7 9 9 10 10 8 8 10 10 8 8 9 9 4 4 5 5 6 6 19 19 6 6 20 20 1 1 7 7 9 9 21 21 10 10 22 22 11 11 23 23 2 2 14 14 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 7 7 7 7 8 8 8 8 7 7 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 5 11 5 11 3 6 3 6 4 11 16 25 3 4 3 4 12 19 12 19 13 20 13 20 1 14 1 14 15 21 15 21 15 22 15 22 16 23 16 23 13 24 13 24 12 24 12 24 2 17 2 17 5 25 5 25 -0.035 -179.9983 177.3814 -2.5819 -0.0051 -178.7894 -177.3106 3.9051 -179.9677 -0.007 0.0071 -179.9914 28.2047 -152.934 -151.8548 27.0065 179.9196 0.2604 -0.0209 -179.6801 -179.9213 2.5133 0.0193 -177.5461 -0.0304 179.9595 -179.9903 -0.0004 0.0077 -179.9339 179.6749 -0.2667 -0.0044 -179.4613 177.6915 -1.7654 179.9985 -0.0159 0.0081 179.9938 0.0071 179.8903 179.9487 -0.1681 -0.0088 -179.8919 179.4487 -0.4345 179.9683 -0.008 -0.0173 -179.9937 -179.9762 0.0222 0.0001 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40282 LenC2= 6777 LenP2D= 21978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.33D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00716 0.01594 0.01606 0.01970 0.02088 0.02148 0.02157 0.02157 0.02158 0.02159 0.02163 0.02166 0.02214 0.02235 0.02243 0.02248 0.02296 0.02299 0.02305 0.02374 0.04460 0.14863 0.15508 0.15970 0.16000 0.16001 0.16014 0.16035 0.16159 0.17462 0.22006 0.22038 0.22557 0.23207 0.23587 0.24615 0.24720 0.25081 0.25151 0.25716 0.27215 0.28232 0.32284 0.34668 0.35103 0.35198 0.35266 0.35273 0.35284 0.35344 0.35818 0.38571 0.42249 0.42642 0.43554 0.44484 0.45008 0.45255 0.46308 0.46481 0.46732 0.47075 0.47426 0.48698 0.51045 0.54509 0.58549 0.89706 RFO step: Lambda=-3.01899270D-07. 1 2 3 0.00194287 0.00000309 0.00000000 0.00000370 0.00000352 0.00000352 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.46598 3.42987 2.37713 2.65085 2.68287 1.93541 2.57199 2.56633 2.85041 2.68165 2.68462 2.69898 2.66309 2.06918 2.66863 2.07261 2.64801 2.67532 2.06975 2.67215 2.06993 2.66793 2.06462 2.07033 2.66393 2.06801 2.23517 2.00701 2.03343 2.09680 2.04601 2.15427 2.08251 2.09640 2.09341 2.09278 2.16055 2.13693 1.98522 2.10110 2.06311 2.11895 2.09803 2.10822 2.07584 2.09635 2.07657 2.11024 2.09599 2.09221 2.09498 2.09672 2.09114 2.09525 2.05033 2.11224 2.12059 2.09181 2.09663 2.09469 2.09209 2.10269 2.08839 2.12750 2.03547 2.12017 0.34453 -2.83389 -2.93483 0.16994 0.18277 -2.99198 -2.81927 0.28916 3.13165 0.02687 -0.01533 3.13616 0.35933 -2.74961 -2.75159 0.42266 -3.13259 0.00136 -0.02036 3.11358 3.12716 0.03616 0.01685 -3.07415 0.01151 -3.12244 3.11635 -0.01760 0.00791 -3.13550 -3.12579 0.01399 -0.00092 -3.12973 3.09101 -0.03780 -3.13750 0.01069 -0.00347 -3.13847 0.00821 3.13891 -3.13156 -0.00086 -0.01169 3.14079 3.11710 -0.01362 -3.13380 0.01500 0.00116 -3.13322 -3.14054 -0.00932 -0.00620 3.12503 0.00009 0.00011 -0.00016 0.00002 0.00008 0.00001 -0.00003 0.00003 -0.00013 -0.00004 -0.00008 -0.00012 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00011 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00010 -0.00015 0.00005 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00008 -0.00003 0.00005 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00056 -0.00011 -0.00019 0.00002 0.00000 -0.00012 -0.00014 0.00021 -0.00001 -0.00003 0.00016 -0.00001 0.00000 -0.00003 0.00000 -0.00007 -0.00003 0.00000 -0.00002 0.00000 -0.00008 -0.00003 -0.00001 -0.00002 -0.00002 0.00048 -0.00007 -0.00034 0.00018 -0.00004 -0.00009 0.00013 0.00028 -0.00013 -0.00015 0.00036 -0.00004 -0.00033 -0.00008 -0.00006 0.00014 -0.00009 -0.00012 0.00021 -0.00015 0.00007 0.00008 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00013 -0.00001 0.00013 0.00005 -0.00001 -0.00005 -0.00008 -0.00008 0.00016 -0.00014 0.00019 -0.00005 -0.00297 -0.00275 -0.00178 -0.00155 -0.00002 -0.00015 -0.00125 -0.00138 0.00003 -0.00020 0.00017 0.00008 0.00149 0.00161 0.00171 0.00183 0.00008 -0.00002 -0.00013 -0.00023 -0.00022 -0.00029 0.00001 -0.00007 -0.00007 -0.00016 0.00016 0.00007 0.00014 0.00014 0.00025 0.00024 0.00009 0.00013 0.00016 0.00019 0.00000 -0.00009 0.00008 0.00000 -0.00004 -0.00006 -0.00003 -0.00005 -0.00008 -0.00006 -0.00011 -0.00009 -0.00008 -0.00011 0.00000 -0.00003 -0.00004 0.00005 -0.00002 0.00008 0.00001 0.00005 -0.00009 0.00017 0.00014 0.00003 0.00003 0.00013 -0.00033 -0.00007 -0.00010 -0.00025 0.00001 -0.00002 0.00004 -0.00003 0.00006 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00013 -0.00003 -0.00028 0.00022 0.00005 -0.00004 0.00041 -0.00054 0.00013 -0.00019 0.00009 0.00008 -0.00002 0.00020 -0.00018 -0.00008 0.00029 -0.00022 -0.00004 -0.00012 0.00017 0.00004 -0.00002 -0.00002 -0.00001 0.00006 -0.00005 -0.00005 0.00007 -0.00003 -0.00002 0.00010 -0.00008 0.00005 -0.00004 0.00000 -0.00005 0.00000 0.00006 -0.00006 -0.00003 0.00009 0.00081 0.00032 0.00068 0.00019 -0.00004 0.00006 0.00009 0.00018 -0.00034 0.00014 0.00002 -0.00023 0.00194 0.00185 0.00181 0.00171 0.00010 0.00004 0.00022 0.00016 -0.00010 -0.00022 -0.00024 -0.00036 0.00014 0.00032 -0.00035 -0.00017 -0.00009 -0.00009 -0.00003 -0.00003 0.00013 0.00003 0.00024 0.00014 0.00021 0.00020 0.00003 0.00003 -0.00002 0.00005 -0.00003 0.00005 0.00000 -0.00007 0.00011 0.00003 0.00014 0.00012 0.00015 0.00013 -0.00018 0.00008 -0.00016 0.00010 0.00023 0.00061 -0.00020 -0.00002 0.00017 0.00003 -0.00009 -0.00001 -0.00012 -0.00008 -0.00014 -0.00009 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00006 -0.00005 -0.00001 -0.00015 -0.00005 0.00022 0.00017 -0.00027 0.00013 0.00037 -0.00064 0.00026 0.00009 -0.00004 -0.00006 0.00034 0.00016 -0.00050 -0.00016 0.00023 -0.00008 -0.00013 -0.00024 0.00037 -0.00011 0.00005 0.00006 -0.00003 0.00008 -0.00005 -0.00004 0.00009 -0.00004 -0.00014 0.00009 0.00006 0.00010 -0.00005 -0.00005 -0.00013 -0.00008 0.00021 -0.00020 0.00016 0.00004 -0.00217 -0.00243 -0.00110 -0.00136 -0.00005 -0.00009 -0.00116 -0.00120 -0.00031 -0.00005 0.00019 -0.00015 0.00343 0.00346 0.00351 0.00354 0.00019 0.00003 0.00009 -0.00007 -0.00031 -0.00051 -0.00023 -0.00043 0.00007 0.00016 -0.00019 -0.00010 0.00005 0.00005 0.00022 0.00022 0.00022 0.00015 0.00040 0.00033 0.00020 0.00011 0.00011 0.00002 -0.00007 -0.00001 -0.00006 0.00000 -0.00007 -0.00013 0.00000 -0.00006 0.00007 0.00002 0.00016 0.00011 -0.00022 0.00014 -0.00017 0.00018 3.46621 3.43049 2.37693 2.65082 2.68304 1.93544 2.57190 2.56632 2.85029 2.68157 2.68448 2.69889 2.66309 2.06916 2.66864 2.07258 2.64800 2.67531 2.06972 2.67211 2.06991 2.66787 2.06456 2.07032 2.66379 2.06796 2.23538 2.00719 2.03316 2.09693 2.04638 2.15363 2.08277 2.09649 2.09338 2.09272 2.16089 2.13708 1.98471 2.10094 2.06334 2.11888 2.09791 2.10798 2.07622 2.09624 2.07662 2.11030 2.09597 2.09229 2.09493 2.09668 2.09123 2.09520 2.05019 2.11233 2.12064 2.09191 2.09658 2.09464 2.09196 2.10260 2.08860 2.12730 2.03563 2.12021 0.34236 -2.83632 -2.93593 0.16857 0.18272 -2.99206 -2.82044 0.28796 3.13133 0.02682 -0.01514 3.13601 0.36276 -2.74616 -2.74807 0.42620 -3.13240 0.00138 -0.02027 3.11351 3.12684 0.03565 0.01662 -3.07458 0.01158 -3.12228 3.11616 -0.01770 0.00796 -3.13545 -3.12557 0.01420 -0.00070 -3.12958 3.09141 -0.03747 -3.13730 0.01080 -0.00335 -3.13844 0.00814 3.13890 -3.13162 -0.00086 -0.01176 3.14065 3.11709 -0.01368 -3.13374 0.01501 0.00132 -3.13312 -3.14076 -0.00918 -0.00637 3.12521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000038 0.009047 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.744855e-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 1 2 3 4 4 4 5 5 6 6 6 7 9 9 10 10 11 12 12 13 13 14 14 15 16 17 11 16 8 7 8 18 7 17 8 9 10 11 12 19 13 20 14 15 21 15 22 16 23 24 17 25 1.8341 1.815 1.2579 1.4028 1.4197 1.0242 1.361 1.358 1.5084 1.4191 1.4206 1.4282 1.4092 1.095 1.4122 1.0968 1.4013 1.4157 1.0953 1.414 1.0954 1.4118 1.0925 1.0956 1.4097 1.0943 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 7 8 7 8 8 9 4 4 5 3 3 4 6 6 12 6 6 13 1 1 7 9 9 15 10 10 15 11 11 16 12 12 13 2 2 14 5 5 16 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 18 18 17 9 10 10 5 11 11 4 6 6 12 19 19 13 20 20 7 14 14 15 21 21 15 22 22 16 23 23 13 24 24 14 17 17 16 25 25 128.0657 114.9934 116.5072 120.1378 117.2278 123.4304 119.3188 120.115 119.9437 119.9077 123.7902 122.4369 113.7445 120.3843 118.2073 121.407 120.2085 120.7922 118.937 120.1118 118.9789 120.9079 120.0915 119.8749 120.0335 120.1334 119.8137 120.0489 117.4755 121.0227 121.5006 119.8519 120.1281 120.0171 119.8677 120.475 119.656 121.8968 116.6238 121.4769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 18 18 7 7 18 18 17 17 7 7 9 9 10 10 8 8 10 10 8 8 9 9 4 4 5 5 6 6 19 19 6 6 20 20 1 1 7 7 9 9 21 21 10 10 22 22 11 11 23 23 2 2 14 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 7 7 7 7 8 8 8 8 7 7 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 5 11 5 11 3 6 3 6 4 11 16 25 3 4 3 4 12 19 12 19 13 20 13 20 1 14 1 14 15 21 15 21 15 22 15 22 16 23 16 23 13 24 13 24 12 24 12 24 2 17 2 17 5 25 5 19.7401 -162.3699 -168.1534 9.7366 10.4721 -171.4277 -161.5325 16.5676 179.4302 1.5394 -0.8782 179.6886 20.5879 -157.5413 -157.6543 24.2164 -179.4843 0.0777 -1.1667 178.3952 179.173 2.0716 0.9656 -176.1358 0.6592 -178.9028 178.5536 -1.0084 0.4533 -179.651 -179.0945 0.8013 -0.0528 -179.3206 177.1021 -2.1657 -179.7656 0.6122 -0.1987 -179.8208 0.4704 179.8463 -179.4253 -0.0494 -0.6695 179.9539 178.5965 -0.7801 -179.5536 0.8593 0.0666 -179.5205 -179.9396 -0.5338 -0.355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.04719999999986 AuxInfo=1/0/N:15,12,13,9,10,14,17,6,16,11,7,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s3s4s6;s6;s6;s1s7;s9;s10;s11;s12s13;s2s14;s5s16;s4;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.389595 0.000000 5.327966 6.729143 0.000000 3.010507 5.845932 2.346323 0.000000 4.008569 3.983294 2.758390 2.348696 0.000000 4.997524 8.164498 2.326292 2.420799 4.328839 0.000000 2.736580 4.429731 2.997984 1.416515 1.345940 3.789386 0.000000 4.385074 6.790216 1.241603 1.401783 2.890723 1.454443 2.538494 0.000000 6.302360 9.210416 2.814695 3.661216 5.279323 1.394858 4.952384 2.468389 0.000000 4.652664 8.608563 3.540557 2.822618 5.047908 1.394806 4.206934 2.467044 2.415935 0.000000 1.723204 3.994275 4.357088 2.402629 2.417532 4.799049 1.378954 3.743977 6.047404 4.903541 0.000000 7.150873 10.509668 4.190264 4.801624 6.614137 2.415983 6.166979 3.747242 1.394877 2.789729 7.150151 0.000000 5.750012 9.986400 4.708556 4.197363 6.430883 2.415847 5.586000 3.746276 2.789578 1.394845 6.212734 2.415847 0.000000 2.690258 2.708270 5.286936 3.662180 2.795399 6.082885 2.366772 4.901564 7.284775 6.268046 1.390577 8.451086 7.592172 0.000000 6.914239 10.858240 4.968119 5.016209 7.105581 2.789688 6.431979 4.244130 2.415867 2.416044 7.220685 1.394711 1.394898 8.585311 0.000000 3.985055 1.714917 5.169339 4.131701 2.417636 6.466382 2.715264 5.115738 7.546088 6.899232 2.405173 8.823733 8.277303 1.390510 9.145680 0.000000 4.451848 2.703882 4.040591 3.572241 1.351940 5.674652 2.286090 4.241611 6.622770 6.331436 2.728652 7.962825 7.722168 2.378444 8.443456 1.385588 0.000000 2.451655 6.331989 3.223376 1.016465 3.227201 2.551991 2.043388 2.084635 3.863723 2.467356 2.491548 4.787347 3.752062 3.874336 4.742747 4.634836 4.326308 0.000000 6.837198 9.145265 2.588982 4.016085 5.201942 2.167213 5.133161 2.705994 1.086926 3.408717 6.343524 2.142163 3.876329 7.470117 3.392759 7.548029 6.497355 4.428714 0.000000 3.836198 8.060891 3.886777 2.569981 4.805040 2.182174 3.796917 2.730249 3.417180 1.085916 4.261630 3.874250 2.124096 5.617761 3.380465 6.378835 5.986916 1.997944 4.333178 0.000000 8.174418 11.349533 4.870809 5.756610 7.420765 3.400241 7.082125 4.620488 2.154182 3.875803 8.116334 1.086075 3.400027 9.388189 2.153872 9.687479 8.757575 5.803365 2.462041 4.960211 0.000000 5.892758 10.477222 5.650002 4.846074 7.129432 3.400394 6.167161 4.619571 3.875675 2.154574 6.605346 3.399750 1.086124 7.979300 2.153641 8.789641 8.366534 4.240335 4.962415 2.436095 4.296488 0.000000 2.835356 2.867779 6.332417 4.551903 3.883103 6.953567 3.362451 5.861689 8.192587 6.993601 2.154554 9.297441 8.260406 1.087707 9.327407 2.151467 3.371130 4.586861 8.439723 6.253297 10.259670 8.539686 0.000000 7.804567 11.919044 6.032586 6.073568 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74684 -100.72698 -18.73626 -14.04900 -14.02114 -10.00781 -10.00427 -9.98973 -9.98013 -9.95609 -9.95184 -9.92392 -9.92063 -9.91723 -9.91686 -9.91480 -9.91428 -9.22780 -9.20800 -7.05310 -7.03945 -7.03933 -7.03353 -7.01970 -7.01922 -0.96831 -0.92646 -0.86795 -0.85128 -0.83455 -0.80189 -0.74259 -0.72189 -0.69598 -0.69254 -0.63255 -0.60306 -0.57714 -0.56312 -0.54542 -0.52542 -0.49526 -0.47918 -0.46131 -0.44216 -0.43564 -0.42891 -0.42016 -0.40541 -0.39700 -0.39160 -0.38284 -0.37715 -0.35783 -0.35521 -0.34314 -0.32683 -0.32446 -0.31764 -0.31459 -0.29377 -0.27743 -0.26746 -0.24682 -0.24448 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AuxInfo=1/0/N:15,12,13,9,10,14,17,6,16,11,7,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s3s4s6;s6;s6;s1s7;s9;s10;s11;s12s13;s2s14;s5s16;s4;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586431 0.000000 5.315837 6.898866 0.000000 3.071126 6.003488 2.363139 0.000000 4.100552 4.083183 2.905747 2.395004 0.000000 5.044028 8.362573 2.427549 2.452618 4.428695 0.000000 2.834122 4.600827 2.991231 1.402768 1.361039 3.808560 0.000000 4.422538 6.968051 1.257924 1.419716 2.987597 1.508372 2.537552 0.000000 6.300915 9.455607 2.869388 3.709573 5.452524 1.419069 4.998054 2.499522 0.000000 4.865372 8.798480 3.695514 2.911903 5.095082 1.420637 4.261176 2.579630 2.450774 0.000000 1.834117 4.087878 4.357201 2.451060 2.414694 4.877797 1.428237 3.789969 6.123418 5.072945 0.000000 7.205043 10.767479 4.268887 4.880645 6.780700 2.454126 6.236449 3.808063 1.409246 2.827707 7.270614 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4.370892 0.000000 4.170004 8.191368 4.035621 2.644123 4.758413 2.194635 3.823337 2.831145 3.451230 1.096779 4.451042 3.923396 2.167021 5.771291 3.434897 6.424868 5.966115 2.128710 4.344459 0.000000 8.195368 11.625293 4.927383 5.836009 7.616863 3.445045 7.156735 4.672541 2.173299 3.922965 8.226179 1.095263 3.441775 9.535746 2.180831 9.855790 8.958712 5.850206 2.525484 5.018521 0.000000 6.233907 10.674885 5.822929 4.973201 7.166040 3.446911 6.258507 4.750959 3.921408 2.175357 6.848350 3.442151 1.095359 8.195146 2.179563 8.905418 8.419459 4.400504 5.015879 2.487724 4.348004 0.000000 2.930184 2.957165 6.362243 4.624436 3.919322 7.052931 3.457156 5.935561 8.289076 7.175242 2.176060 9.435037 8.477251 1.092548 9.520541 2.190609 3.440076 4.680490 8.450240 6.452665 10.385718 8.800164 0.000000 7.990297 12.175413 6.167649 6.194539 8.319651 3.932413 7.590259 5.439086 3.440350 3.441397 8.424492 2.182101 2.179398 9.805658 1.095572 10.365822 9.666034 5.855749 4.358198 4.336087 2.513812 2.510632 10.523098 0.000000 5.683124 2.969447 4.534623 4.485979 2.091378 6.408462 3.324994 4.949080 7.306608 7.122387 3.849680 8.665432 8.512614 3.441901 9.203867 2.189947 1.094343 5.337913 7.061106 6.761369 9.423449 9.170273 4.363970 10.289626 0.000000 0.9238559 0.1601968 0.1405089 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40282 LenC2= 6726 LenP2D= 21706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.03D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 188 188 188 188 188 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1565.59333266958 -1564.87442205019 0.718910619390 -1565.56592992276 -0.691507872570 -1565.86043172013 -0.294501797370 -1565.87228491079 -0.011853190666 -1565.89391102050 -0.021626109708 -1565.89477641185 -0.000865391346 -1565.89519485199 -0.000418440141 -1565.89530721844 -0.000112366456 -1565.89532759957 -0.000020381122 -1565.89533354935 -0.000005949788 -1565.89550357698 -0.000170027628 -1565.89550370075 -0.000000123770 -1565.89550371722 -0.000000016471 -1565.89550396139 -0.000000244162 -1565.89550400441 -0.000000043020 -1565.89550400697 -0.000000002566 -1565.89550400708 -0.000000000113 -1565.89550400713 -0.000000000042 -1565.89550400710 0.000000000030 -1565.89550401 20 1.561465521907e+03 -6.272473408830e+03 1.854277593065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523208. IVT= 143840 IEndB= 143840 NGot= 2818572288 MDV= 2608231693 LenX= 2608231693 LenY= 2608190448 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.42053658e-01 -1.60064470e+00 -2.20060474e-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 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019368927 -0.040805282 -0.004217744 0.045252311 0.006212450 0.000764148 0.011771795 0.030306815 0.000325982 0.012291308 -0.006224205 -0.001742064 0.016555866 0.000710707 0.000195938 -0.001029662 -0.016337599 -0.002893332 -0.059506064 0.020854096 0.002555782 0.010976547 0.003613402 0.002368948 -0.006792934 0.013272714 -0.005680235 -0.006502544 -0.014572659 0.004260590 0.037719176 0.012730341 0.001263713 -0.005144593 0.007109448 -0.002931763 -0.002846175 -0.010155376 0.004239302 0.009900510 -0.017320943 -0.001844899 -0.012723677 -0.005487399 -0.000082296 -0.025588570 -0.006507593 -0.000714587 -0.006829853 0.026576875 0.002885950 -0.006080699 -0.003457405 -0.001834855 0.006180404 0.003959260 0.000263861 0.006668119 -0.002084269 0.002677346 -0.004207570 0.003958757 -0.002280400 -0.001471269 -0.005826425 0.002301123 0.002163805 -0.004009954 -0.000400794 -0.006252332 -0.002258194 -0.000093309 0.004865027 0.005742438 0.000613595 0.059506064 0.014053634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1565.91682710491 -1565.91823304331 -0.001405938397 -1565.91823117556 0.000001867750 -1565.91823680889 -0.000005633335 -1565.91824203345 -0.000005224559 -1565.91830126720 -0.000059233747 -1565.91830130541 -0.000000038212 -1565.91830110237 0.000000203037 -1565.91830151854 -0.000000416162 -1565.91830152683 -0.000000008289 -1565.91830152774 -0.000000000918 -1565.91830152779 -0.000000000049 -1565.91830152779 -0.000000000002 -1565.91830153 13 1.560234061714e+03 -6.216316074248e+03 1.826933865782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523208. IVT= 143840 IEndB= 143840 NGot= 2818572288 MDV= 2608231693 LenX= 2608231693 LenY= 2608190448 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737938 -100.723352 -18.751292 -14.058258 -14.029387 -10.022106 -10.016964 -10.000552 -9.991245 -9.968049 -9.961643 -9.935998 -9.931063 -9.926824 -9.926265 -9.923413 -9.921830 -9.216732 -9.202208 -7.042350 -7.028875 -7.028514 -7.028197 -7.014095 -7.013799 -0.967648 -0.920270 -0.865837 -0.822653 -0.809326 -0.795257 -0.738149 -0.718553 -0.694723 -0.691884 -0.629790 -0.599865 -0.577489 -0.563419 -0.544279 -0.526339 -0.492706 -0.475838 -0.456832 -0.442491 -0.429105 -0.423699 -0.415815 -0.403949 -0.398393 -0.391692 -0.381346 -0.376185 -0.366246 -0.344079 -0.335282 -0.329301 -0.323290 -0.317507 -0.309439 -0.289763 -0.280136 -0.269455 -0.248577 -0.245571 -0.238304 -0.221173 -0.208868 -0.097976 -0.086734 -0.061170 -0.059895 -0.056366 -0.020150 -0.002658 0.056963 0.062321 0.085413 0.093196 0.109607 0.117395 0.123777 0.125715 0.136871 0.146736 0.152377 0.163434 0.173814 0.188942 0.198488 0.204935 0.224874 0.231615 0.238953 0.252105 0.255963 0.260976 0.265256 0.274736 0.282642 0.292034 0.306128 0.308829 0.317130 0.323103 0.327097 0.331126 0.342599 0.348374 0.357081 0.362571 0.365577 0.369889 0.373182 0.377997 0.390434 0.398467 0.399853 0.410312 0.418051 0.422569 0.431516 0.444663 0.462755 0.472084 0.482017 0.483418 0.502708 0.524620 0.531871 0.544698 0.563084 0.587563 0.599560 0.605751 0.611221 0.617578 0.637251 0.647807 0.664639 0.669516 0.677254 0.682386 0.691689 0.711741 0.721562 0.731330 0.746857 0.794781 0.811034 0.841730 0.851273 0.873758 0.893614 0.901785 0.913136 0.939841 0.949511 0.961157 0.969730 0.987144 1.026151 1.038970 1.056249 1.089825 1.114381 1.146228 1.153569 1.173926 1.215166 1.250981 1.281436 1.302233 1.363577 1.470562 1.497746 1.682986 5.844071 5.858194 5.877044 5.884201 5.886919 5.899248 8.772362 8.845325 22.240809 22.309081 22.450296 22.479197 22.536636 22.552451 22.570940 22.598280 22.642487 22.661079 22.693940 22.756178 31.462679 31.530712 41.545504 217.668850 217.759057 137.016864 137.016889 29.116904 22.044062 22.045242 15.957241 15.956370 15.955196 15.955719 15.954883 15.954197 15.953816 15.954814 15.956048 15.955907 15.955705 15.954568 21.398455 21.398326 20.479706 20.497190 20.498162 20.479023 20.497946 20.497938 2.413572 1.985066 2.025007 2.427397 2.540046 1.559281 2.405392 1.848319 1.717817 1.839883 1.734832 1.825680 1.741274 1.508241 1.601463 1.390031 1.185640 1.584904 1.773142 1.577924 1.783424 1.297667 1.299128 1.507426 1.434673 1.199292 1.908385 1.394730 2.198037 1.275030 1.644277 1.513625 1.644366 1.421858 2.356953 2.411473 1.963999 1.888397 1.544410 1.253838 1.740984 1.905356 2.393622 1.776621 1.652027 1.784678 2.645116 1.400086 2.819055 1.941940 1.601109 2.056889 1.566229 1.530133 1.630974 1.183459 1.531101 1.293263 1.721119 1.413019 1.423344 1.840145 1.409406 1.621504 1.185427 1.264821 1.296797 1.323898 1.789428 1.312938 1.269181 1.366751 1.489791 1.329620 1.500477 1.855982 1.497959 1.478704 1.838941 1.588642 1.613014 1.833928 2.189070 1.876242 1.822015 2.196881 1.797103 1.815955 1.687653 1.731188 1.931203 1.871082 1.600230 2.139310 2.031473 2.095347 2.054174 1.945157 2.232014 1.683789 2.014583 2.072219 2.762689 3.211533 2.906330 2.475032 2.578563 2.243333 2.418053 2.824116 2.879041 2.425142 2.623301 1.987012 2.759076 2.584100 2.892330 2.809437 2.859045 2.888388 2.666654 2.758100 2.482076 2.627653 2.683135 2.858302 2.643451 2.641504 2.871242 2.853708 2.837494 2.966885 2.973699 2.906595 2.836132 2.927703 3.023352 2.989717 3.026369 3.116736 2.842515 2.959761 2.959989 2.791182 3.151849 2.667771 3.257467 2.728666 3.566457 2.900431 4.154467 5.136009 16.517033 16.516764 16.570534 16.545405 16.542967 16.528423 34.844408 34.904980 57.408198 57.408208 57.408841 57.408201 57.406009 57.401280 57.401086 57.394070 57.390022 57.396228 57.387542 57.381093 80.072125 80.070962 105.844898 561.904250 562.006812 1.560234061714D+03 PT1997.400S 2017-08-31T10:19:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O N N C C C C C C C C C C C C H H H H H H H H 0.010522 0.014259 -0.185927 -0.467367 0.053679 0.279051 0.342152 0.148197 -0.357500 -0.382707 -0.337136 -0.225283 -0.247874 -0.040489 -0.230637 -0.100204 -0.368025 0.316407 0.276360 0.228732 0.239731 0.236541 0.281363 0.239298 0.276855 0.00000 -10.02211 -10.01696 -10.00055 -9.99124 -9.96805 -9.96164 -9.93600 -9.93106 -9.92682 -9.92626 -9.92341 -9.92183 -9.21673 -9.20221 -7.04235 -7.02888 -7.02851 -7.02820 -7.01410 -7.01380 -0.96765 -0.92027 -0.86584 -0.82265 -0.80933 -0.79526 -0.73815 -0.71855 -0.69472 -0.69188 -0.62979 -0.59987 -0.57749 -0.56342 -0.54428 -0.52634 -0.49271 -0.47584 -0.45683 -0.44249 -0.42910 -0.42370 -0.41582 -0.40395 -0.39839 -0.39169 -0.38135 -0.37618 -0.36625 -0.34408 -0.33528 -0.32930 -0.32329 -0.31751 -0.30944 -0.28976 -0.28014 -0.26946 -0.24858 -0.24557 -0.23830 -0.22117 -0.20887 -0.09798 -0.08673 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22400 0.97498 1.00974 1.09011 0.93568 1.79971 1.78653 1.80094 0.22735 0.22865 0.22786 0.88622 0.71575 0.89589 0.89492 0.66602 0.94231 0.74384 1.22401 0.97480 1.01005 1.09144 0.93052 1.78174 1.80297 1.80258 0.22888 0.22716 0.22770 0.65678 0.92756 0.91711 0.56366 0.95465 0.97045 1.13255 0.85913 0.97936 0.85929 1.32274 1.04989 0.99507 0.42346 0.21671 0.35589 1.15913 0.83110 0.82229 0.75226 0.96028 1.00209 1.16229 0.13167 0.15542 0.47662 1.15975 0.83029 0.89349 0.73259 1.01415 1.04266 0.87034 0.02129 0.14703 0.26488 1.17436 0.81391 0.75261 0.47872 0.89657 0.88802 0.81979 -0.06918 -0.11528 0.11440 1.17433 0.81417 0.77141 0.22205 0.85566 0.88838 0.82829 -0.06407 0.03207 0.16354 1.17454 0.81400 0.79107 0.25823 0.89339 0.84709 0.74262 0.08812 0.06479 0.17086 1.17441 0.81402 0.75598 0.56210 0.91496 0.90597 0.78292 0.02754 0.18734 0.21390 1.17439 0.81403 0.75135 0.56269 0.93141 0.87623 0.80267 0.12898 0.11932 0.20224 1.17447 0.81390 0.74212 0.71168 0.92381 0.77124 0.84916 0.03688 0.01129 0.23690 1.17442 0.81414 0.75636 0.52842 0.93032 0.88432 0.79021 0.07144 0.07187 0.20081 1.17442 0.81414 0.75603 0.52258 0.90973 0.89626 0.79832 -0.02200 0.17004 0.21267 1.17438 0.81407 0.75789 0.48237 0.91443 0.92346 0.78173 -0.02685 0.04497 0.18638 1.17444 0.81415 0.75932 0.52691 0.93936 0.87586 0.77921 0.13577 0.04503 0.17401 1.17448 0.81398 0.75003 0.64261 0.76752 0.92919 0.85038 -0.05163 -0.04802 0.22967 1.17440 0.81412 0.76767 0.49935 0.85717 0.94886 0.78603 0.14721 0.15039 0.19547 0.48774 0.18719 0.50986 0.21582 0.51613 0.25157 0.51501 0.24929 0.51524 0.25179 0.50557 0.20623 0.51506 0.24943 0.51044 0.21488 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 Cl Cl O N N C C C C C C C C C C C C H H H H H H H H -0.050484 -0.035893 -0.194088 -0.453141 0.023530 0.246084 0.314166 0.155290 -0.339129 -0.363319 -0.271452 -0.222315 -0.232191 -0.052837 -0.224063 -0.058203 -0.340677 0.325070 0.274312 0.232299 0.235700 0.232962 0.288195 0.235508 0.274674 0.00000 -7.41144666e-01 -1.45279741e+00 7.10267207e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8838 -3.6926 0.1805 4.1493 -95.6161 -113.5139 -113.3447 0.9682 0.2463 -2.4380 11.8755 -6.0223 -5.8531 0.9682 0.2463 -2.4380 -266.1827 38.5740 22.5247 -49.9862 6.9752 -0.8061 -47.9008 18.5613 12.9680 19.6179 -7587.4236 -1273.2252 -281.3731 -19.9732 -16.2739 53.0749 -61.9641 -24.6909 -63.5205 -1432.7065 -1428.6019 -250.2995 -61.6713 -7.8863 9.1427 0 -1565.9183015 6.725E-9 6.022E-5 8.8291134,-4.4774418,-4.3516717,0.7198531,0.1830868,-1.8125933 C01 [X(C12H8Cl2N2O1)] -0.7411447 -1.4527974 0.0710267 @ -0.000037888 -0.000078849 -0.000023048 0.000109763 0.000012504 0.000002585 -0.000035650 -0.000150820 0.000052536 0.000018437 -0.000096877 -0.000020717 -0.000038037 -0.000044039 -0.000018853 -0.000027347 0.000047231 -0.000010729 0.000086964 -0.000057700 -0.000042606 -0.000091776 0.000160614 0.000011837 0.000059117 -0.000038333 -0.000018437 0.000096051 0.000032203 0.000021055 -0.000004933 0.000212831 0.000072656 -0.000001449 0.000016832 -0.000004791 -0.000030862 0.000008438 -0.000001560 0.000033639 -0.000057759 -0.000018498 0.000033951 -0.000008791 0.000006445 -0.000245527 0.000054627 0.000008268 0.000131381 -0.000029526 0.000014276 -0.000018147 -0.000001935 0.000003321 -0.000034029 -0.000006815 -0.000001683 0.000004461 0.000019552 -0.000032228 0.000003640 -0.000017842 0.000010917 -0.000006410 0.000012808 -0.000005517 -0.000004940 0.000026413 0.000007950 0.000010364 0.000000677 -0.000002224 -0.000010774 -0.000015444 -0.000010954 259.04719999999986 AuxInfo=1/0/N:15,12,13,9,10,14,17,6,16,11,7,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s3s4s6;s6;s6;s1s7;s9;s10;s11;s12s13;s2s14;s5s16;s4;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000156669 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.04719999999986 0 1 AuxInfo=1/0/N:15,12,13,9,10,14,17,6,16,11,7,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s3s4s6;s6;s6;s1s7;s9;s10;s11;s12s13;s2s14;s5s16;s4;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18313.inp" -scrdir="/scratch/" chk=000156669-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 000156669 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000264 0.000063 0.065627 0.017440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.947202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.2298326959 202 464 202 68 68 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 25 25 25 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 0 259.04719999999986 AuxInfo=1/0/N:15,12,13,9,10,14,17,6,16,11,7,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s3s4s6;s6;s6;s1s7;s9;s10;s11;s12s13;s2s14;s5s16;s4;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586431 0.000000 5.315836 6.898866 0.000000 3.071127 6.003489 2.363139 0.000000 4.100552 4.083184 2.905746 2.395004 0.000000 5.044028 8.362573 2.427549 2.452618 4.428694 0.000000 2.834123 4.600827 2.991230 1.402768 1.361039 3.808559 0.000000 4.422537 6.968051 1.257924 1.419714 2.987596 1.508372 2.537551 0.000000 6.300916 9.455608 2.869389 3.709572 5.452524 1.419070 4.998053 2.499523 0.000000 4.865372 8.798481 3.695515 2.911902 5.095082 1.420637 4.261176 2.579630 2.450775 0.000000 1.834117 4.087878 4.357202 2.451061 2.414694 4.877797 1.428238 3.789968 6.123419 5.072945 0.000000 7.205043 10.767480 4.268888 4.880645 6.780701 2.454127 6.236449 3.808064 1.409247 2.827708 7.270615 0.000000 5.994844 10.198363 4.863696 4.308598 6.498981 2.455867 5.666081 3.862730 2.826173 1.412177 6.414734 2.448815 0.000000 2.796046 2.799939 5.335732 3.735968 2.826796 6.188246 2.461588 4.983190 7.402170 6.429136 1.401264 8.601437 7.783568 0.000000 7.074183 11.104864 5.096515 5.123587 7.231103 2.836842 6.518900 4.343671 2.447623 2.449220 7.397543 1.415720 1.414041 8.770856 0.000000 4.100436 1.815012 5.239966 4.189034 2.419638 6.562963 2.786394 5.193029 7.684983 6.997612 2.404624 8.977516 8.399727 1.411808 9.295616 0.000000 4.589783 2.806558 4.162245 3.639543 1.358044 5.782557 2.356428 4.338319 6.798080 6.396287 2.755935 8.135490 7.805287 2.439245 8.579607 1.409693 0.000000 2.520465 6.504900 3.223114 1.024176 3.275548 2.547873 2.056873 2.088643 3.870523 2.563076 2.573541 4.837649 3.875578 3.966698 4.841491 4.708778 4.405826 0.000000 6.726351 9.356072 2.529339 4.001117 5.372450 2.163693 5.123857 2.653560 1.094961 3.432735 6.331933 2.189326 3.920763 7.515618 3.449238 7.647686 6.664872 4.370891 0.000000 4.170004 8.191368 4.035622 2.644123 4.758413 2.194636 3.823337 2.831145 3.451231 1.096779 4.451043 3.923396 2.167022 5.771290 3.434897 6.424868 5.966115 2.128711 4.344459 0.000000 8.195368 11.625294 4.927383 5.836008 7.616862 3.445045 7.156734 4.672542 2.173299 3.922965 8.226180 1.095263 3.441775 9.535746 2.180831 9.855790 8.958711 5.850206 2.525484 5.018522 0.000000 6.233907 10.674885 5.822930 4.973201 7.166040 3.446911 6.258507 4.750960 3.921409 2.175357 6.848351 3.442151 1.095359 8.195146 2.179563 8.905418 8.419459 4.400505 5.015879 2.487724 4.348004 0.000000 2.930183 2.957165 6.362243 4.624436 3.919321 7.052930 3.457156 5.935560 8.289076 7.175241 2.176059 9.435037 8.477251 1.092548 9.520541 2.190609 3.440075 4.680489 8.450239 6.452664 10.385718 8.800163 0.000000 7.990297 12.175413 6.167649 6.194538 8.319650 3.932413 7.590258 5.439086 3.440350 3.441397 8.424492 2.182100 2.179397 9.805657 1.095571 10.365822 9.666033 5.855749 4.358198 4.336087 2.513812 2.510631 10.523097 0.000000 5.683124 2.969447 4.534622 4.485979 2.091378 6.408462 3.324994 4.949079 7.306608 7.122387 3.849680 8.665432 8.512614 3.441901 9.203867 2.189947 1.094343 5.337913 7.061105 6.761368 9.423448 9.170273 4.363970 10.289625 0.000000 C12H8Cl2N2O 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 0 259.04719999999986 AuxInfo=1/0/N:15,12,13,9,10,14,17,6,16,11,7,8,2,1,5,4,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:25ClClO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s3s4s6;s6;s6;s1s7;s9;s10;s11;s12s13;s2s14;s5s16;s4;s9;s10;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9238559 0.1601968 0.1405089 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40282 LenC2= 6726 LenP2D= 21706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.03D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1565.63882569718 -1564.91053572469 0.728289972490 -1565.55801705411 -0.647481329413 -1565.87708740745 -0.319070353343 -1565.89325138043 -0.016163972977 -1565.91667772928 -0.023426348850 -1565.91761004182 -0.000932312544 -1565.91802760456 -0.000417562740 -1565.91817408120 -0.000146476644 -1565.91819838589 -0.000024304686 -1565.91820692483 -0.000008538943 -1565.91829409424 -0.000087169406 -1565.91829377944 0.000000314795 -1565.91829419972 -0.000000420274 -1565.91829437986 -0.000000180140 -1565.91829444213 -0.000000062277 -1565.91829444891 -0.000000006774 -1565.91829444903 -0.000000000119 -1565.91829444908 -0.000000000047 -1565.91829444906 0.000000000016 -1565.91829445 20 1.560234055297e+03 -6.216315961004e+03 1.826933778562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523536. IVT= 144168 IEndB= 144168 NGot= 2818572288 MDV= 2608231365 LenX= 2608231365 LenY= 2608190120 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387091. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.17D-14 1.28D-09 XBig12= 6.28D+02 1.41D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.17D-14 1.28D-09 XBig12= 1.39D+02 2.41D+00. 75 vectors produced by pass 2 Test12= 1.17D-14 1.28D-09 XBig12= 1.02D+00 1.54D-01. 75 vectors produced by pass 3 Test12= 1.17D-14 1.28D-09 XBig12= 1.56D-03 5.50D-03. 68 vectors produced by pass 4 Test12= 1.17D-14 1.28D-09 XBig12= 5.35D-07 6.28D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.28D-09 XBig12= 6.96D-11 5.79D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.28D-09 XBig12= 1.51D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 389 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.479 12.925 160.261 -5.928 10.728 78.780 492.374 28.332 369.630 -15.712 34.217 135.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1049.900S 2017-08-31T10:22:12.000+02:00 -100.73794 -100.72336 -18.75129 -14.05826 -14.02938 -10.02211 -10.01696 -10.00055 -9.99124 -9.96805 -9.96164 -9.93600 -9.93106 -9.92683 -9.92627 -9.92341 -9.92183 -9.21673 -9.20221 -7.04235 -7.02887 -7.02851 -7.02820 -7.01410 -7.01380 -0.96765 -0.92027 -0.86584 -0.82265 -0.80933 -0.79525 -0.73815 -0.71855 -0.69473 -0.69189 -0.62979 -0.59987 -0.57749 -0.56342 -0.54428 -0.52634 -0.49270 -0.47584 -0.45683 -0.44249 -0.42910 -0.42370 -0.41582 -0.40395 -0.39839 -0.39170 -0.38135 -0.37618 -0.36625 -0.34408 -0.33528 -0.32930 -0.32329 -0.31751 -0.30944 -0.28976 -0.28014 -0.26945 -0.24858 -0.24557 -0.23830 -0.22117 -0.20887 -0.09798 -0.08673 -0.06117 -0.05989 -0.05637 -0.02015 -0.00266 0.05696 0.06232 0.08541 0.09319 0.10961 0.11739 0.12378 0.12571 0.13687 0.14674 0.15238 0.16344 0.17382 0.18894 0.19848 0.20493 0.22489 0.23165 0.23897 0.25210 0.25597 0.26097 0.26525 0.27472 0.28265 0.29205 0.30614 0.30883 0.31713 0.32310 0.32709 0.33111 0.34260 0.34838 0.35708 0.36258 0.36558 0.36991 0.37318 0.37799 0.39043 0.39849 0.39986 0.41033 0.41804 0.42258 0.43150 0.44464 0.46275 0.47210 0.48200 0.48341 0.50270 0.52462 0.53187 0.54471 0.56308 0.58756 0.59957 0.60575 0.61122 0.61757 0.63725 0.64788 0.66464 0.66951 0.67725 0.68236 0.69170 0.71174 0.72157 0.73133 0.74685 0.79477 0.81103 0.84173 0.85130 0.87376 0.89361 0.90179 0.91314 0.93982 0.94950 0.96113 0.96975 0.98716 1.02620 1.03898 1.05627 1.08982 1.11435 1.14622 1.15357 1.17392 1.21516 1.25098 1.28145 1.30221 1.36360 1.47056 1.49776 1.68298 5.84407 5.85818 5.87704 5.88420 5.88691 5.89924 8.77236 8.84532 22.24081 22.30908 22.45030 22.47920 22.53663 22.55246 22.57094 22.59828 22.64249 22.66107 22.69394 22.75617 31.46268 31.53071 41.54550 217.66885 217.75906 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 Cl Cl O N N C C C C C C C C C C C C H H H H H H H H -0.050471 -0.035889 -0.194095 -0.453128 0.023400 0.246168 0.314295 0.155233 -0.339236 -0.363333 -0.271432 -0.222305 -0.232274 -0.052771 -0.224014 -0.058244 -0.340692 0.325073 0.274372 0.232319 0.235691 0.232995 0.288180 0.235486 0.274672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O N N C C C C C C C C C C C C -0.050471 -0.035889 -0.194095 -0.128054 0.023400 0.246168 0.314295 0.155233 -0.064864 -0.131014 -0.271432 0.013386 0.000722 0.235408 0.011472 -0.058244 -0.066020 0.00000 7.41988934e-01 1.43361908e+00 2.43572901e-01 2.93478663e+02 1.29249579e+01 1.60261282e+02 -5.92796107e+00 1.07276197e+01 7.87804879e+01 -4.2973 -2.9935 0.0022 0.0024 0.0030 5.1569 19.3893 32.0566 42.1213 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 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 19.3182 32.0213 42.1208 84.8378 109.6181 139.5477 160.9641 164.9930 212.7646 232.4148 288.7705 349.1796 359.2139 396.2849 404.6251 420.1567 442.6396 451.4382 492.4409 550.0347 611.4182 613.7899 646.1738 662.6443 687.7307 704.8704 725.9170 744.4740 792.6643 846.9085 857.4014 871.9107 875.8840 898.3025 941.3290 984.6137 986.5425 990.3419 1007.8274 1023.7340 1068.5337 1090.3110 1096.2525 1174.9872 1190.3988 1202.9562 1232.6411 1303.8397 1309.6355 1321.3950 1361.1157 1385.8949 1429.3440 1437.2065 1463.1685 1480.2901 1539.9221 1562.8620 1584.1014 1609.5217 1630.8035 3123.0933 3134.7046 3147.5439 3158.1313 3159.4953 3171.1168 3184.4030 3506.8014 7.2329 6.4734 6.5388 9.2086 6.0478 6.7753 6.7907 11.8311 7.9326 7.6316 8.2276 9.4427 9.6450 6.3375 3.2925 4.9415 4.7130 7.3798 4.8735 3.5686 8.9729 6.6760 1.5142 3.7884 4.3306 1.5973 6.3091 7.3685 2.4661 6.4079 1.3449 3.6615 1.5317 1.3949 1.4650 6.1664 1.7322 3.3671 1.3478 2.5252 2.6969 1.8110 1.9989 1.0607 1.1236 2.1468 3.2704 2.8900 2.3367 1.6071 3.0043 9.0012 2.3045 2.4684 2.9380 2.2853 4.0346 8.5503 5.9115 5.9546 6.5455 1.0870 1.0874 1.0918 1.0933 1.0959 1.1011 1.0945 1.0760 0.0016 0.0039 0.0068 0.0391 0.0428 0.0777 0.1037 0.1898 0.2116 0.2429 0.4042 0.6783 0.7333 0.5864 0.3176 0.5140 0.5441 0.8861 0.6963 0.6361 1.9763 1.4818 0.3725 0.9801 1.2068 0.4676 1.9588 2.4062 0.9129 2.7079 0.5825 1.6400 0.6923 0.6632 0.7648 3.5222 0.9933 1.9457 0.8066 1.5593 1.8142 1.2685 1.4153 0.8628 0.9381 1.8304 2.9277 2.8947 2.3613 1.6533 3.2793 10.1862 2.7739 3.0040 3.7058 2.9505 5.6370 12.3048 8.7401 9.0886 10.2564 6.2465 6.2954 6.3732 6.4248 6.4453 6.5236 6.5391 7.7960 1.0036 0.3306 0.6935 1.9792 1.1963 1.1510 0.3180 1.8371 1.2755 0.8493 8.2392 5.9333 7.8556 2.0441 0.6639 14.4591 2.4389 13.9938 3.1489 13.7719 4.8757 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