Gaussian 09 GINC-KIMIK2073 CBGUSER 000286563 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.9863999999999 0 1 AuxInfo=1/0/N:10,12,7,11,6,8,9,2,1,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:17ClClO1O1NC3C3C3C3C3CC3HHHHH/rB:;;;s3s4;;s6;s5s7;s1s6;s8;s2s6;s9s10;s7;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8877.inp" -scrdir="/scratch/" chk=000286563.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 9 11 5 5 8 7 9 11 8 13 10 12 12 14 15 16 17 1.719 1.7893 1.2195 1.2186 1.483 1.404 1.4052 1.4946 1.4001 1.1001 1.4047 1.4009 1.3925 1.0967 1.1097 1.1115 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 7 9 6 6 8 5 5 7 1 1 6 8 8 12 2 2 2 6 6 15 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 4 8 8 9 11 11 8 13 13 7 10 10 6 12 12 12 14 14 6 15 16 15 16 16 10 17 17 125.1729 117.2983 117.5284 118.0752 119.5754 122.3467 119.7961 120.6643 119.5391 119.276 119.1319 121.5921 120.2737 117.5866 122.1374 118.9197 119.9624 121.1178 109.5027 106.763 107.6772 113.9695 111.1295 107.5258 119.4763 120.221 120.3026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 6 6 13 13 5 5 7 7 1 1 6 6 8 8 14 14 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 7 10 7 10 8 13 8 13 1 12 1 12 2 15 16 2 15 16 5 10 5 10 12 14 12 14 10 17 10 17 9 17 9 17 177.6621 -2.3071 -2.5494 177.4815 -0.3248 179.9258 -179.7367 0.5139 -178.9005 0.543 0.4941 179.9376 -47.101 -166.5933 71.73 133.5132 14.0209 -107.6557 179.8393 -0.1923 -0.4085 179.56 -179.5257 0.4148 0.5059 -179.5537 179.2233 -0.8813 -0.2344 179.6609 -0.2906 179.8142 179.7697 -0.1256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 4095 NPrTT= 20365 LenC2= 3690 LenP2D= 12506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.86D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00592 0.01561 0.01643 0.02002 0.02057 0.02067 0.02107 0.02120 0.02131 0.02213 0.04820 0.07491 0.10531 0.13775 0.15482 0.15908 0.16005 0.16035 0.17555 0.17965 0.22000 0.22674 0.24404 0.24978 0.25004 0.25143 0.26379 0.26947 0.28969 0.32443 0.32753 0.33710 0.34016 0.34170 0.34502 0.35235 0.41350 0.42077 0.45293 0.45510 0.46410 0.47632 0.75774 0.95768 RFO step: Lambda=-3.68997301D-08. 1 2 3 0.00143419 0.00000188 0.00000000 0.00000179 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.42742 3.60753 2.43886 2.43885 2.80531 2.67420 2.68597 2.83405 2.66049 2.06733 2.66739 2.66541 2.65936 2.06485 2.07490 2.07521 2.06571 2.16962 2.05555 2.05801 2.04813 2.09129 2.14377 2.09585 2.10542 2.08189 2.07496 2.07684 2.13138 2.09189 2.05320 2.13809 2.06683 2.09179 2.12456 1.93078 1.82093 1.82385 1.97497 1.96003 1.94215 2.08608 2.09349 2.10361 3.13549 -0.00906 -0.00740 3.13124 -0.00108 -3.13538 3.13980 0.00550 -3.13987 0.00229 0.00245 -3.13857 -1.61013 2.63700 0.42018 1.53071 -0.50535 -2.72217 3.13730 -0.00124 -0.01149 3.13315 -3.13615 0.00392 0.00240 -3.14073 3.14099 0.00043 -0.00116 3.14146 -0.00119 3.13937 -3.14122 -0.00066 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00010 0.00000 -0.00004 -0.00009 0.00006 0.00001 0.00005 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00009 0.00000 -0.00009 0.00008 0.00007 -0.00015 -0.00012 0.00013 -0.00001 0.00008 -0.00008 -0.00001 -0.00018 -0.00005 0.00019 0.00005 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00008 0.00010 -0.00013 -0.00011 -0.00007 -0.00021 -0.00033 -0.00047 -0.00006 0.00010 0.00021 0.00037 -0.00299 -0.00284 -0.00287 -0.00327 -0.00312 -0.00315 0.00003 0.00001 0.00016 0.00014 0.00001 0.00002 0.00003 0.00004 0.00009 0.00011 -0.00006 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00009 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00007 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00003 0.00001 0.00009 -0.00005 -0.00004 0.00004 -0.00007 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00006 0.00011 0.00006 -0.00007 -0.00003 -0.00011 0.00002 -0.00001 -0.00001 -0.00021 -0.00025 -0.00029 -0.00033 -0.00005 0.00012 -0.00016 0.00000 -0.00011 0.00010 0.00001 0.00022 0.00011 -0.00002 0.00021 -0.00001 -0.00014 0.00009 -0.00002 0.00002 -0.00018 -0.00014 0.00000 0.00021 -0.00004 0.00017 0.00008 0.00002 -0.00012 -0.00018 0.00009 0.00015 -0.00013 -0.00007 -0.00002 -0.00008 -0.00003 -0.00002 -0.00013 -0.00003 0.00001 -0.00002 0.00004 0.00002 0.00008 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00004 -0.00009 0.00005 0.00008 -0.00001 -0.00007 0.00007 0.00009 -0.00016 -0.00009 0.00016 -0.00007 0.00010 -0.00007 -0.00003 -0.00012 0.00006 0.00026 -0.00002 -0.00004 -0.00010 0.00001 0.00002 -0.00004 -0.00013 -0.00015 -0.00043 -0.00045 -0.00012 -0.00009 -0.00050 -0.00047 -0.00017 0.00020 0.00022 0.00059 -0.00288 -0.00286 -0.00266 -0.00328 -0.00326 -0.00306 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00023 -0.00001 0.00021 0.00017 0.00013 -0.00018 -0.00023 0.00009 0.00013 -0.00014 -0.00009 3.42739 3.60745 2.43883 2.43883 2.80518 2.67417 2.68599 2.83403 2.66053 2.06735 2.66747 2.66544 2.65932 2.06487 2.07491 2.07521 2.06572 2.16967 2.05552 2.05799 2.04817 2.09119 2.14382 2.09593 2.10541 2.08183 2.07504 2.07692 2.13122 2.09180 2.05336 2.13802 2.06693 2.09172 2.12453 1.93066 1.82099 1.82411 1.97494 1.95998 1.94205 2.08610 2.09352 2.10357 3.13536 -0.00921 -0.00783 3.13079 -0.00120 -3.13547 3.13930 0.00504 -3.14004 0.00249 0.00268 -3.13798 -1.61301 2.63414 0.41751 1.52743 -0.50861 -2.72523 3.13731 -0.00121 -0.01151 3.13315 -3.13613 0.00415 0.00238 -3.14052 3.14117 0.00056 -0.00134 3.14123 -0.00110 3.13950 -3.14136 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000013 0.006959 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.217590e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 9 11 5 5 8 7 9 11 8 13 10 12 12 14 15 16 17 1.8137 1.909 1.2906 1.2906 1.4845 1.4151 1.4214 1.4997 1.4079 1.094 1.4115 1.4105 1.4073 1.0927 1.098 1.0982 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 7 7 9 6 6 8 5 5 7 1 1 6 8 8 12 2 2 2 6 6 15 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 4 8 8 9 11 11 8 13 13 7 10 10 6 12 12 12 14 14 6 15 16 15 16 16 10 17 17 124.3103 117.7742 117.9155 117.3492 119.8218 122.829 120.0833 120.6316 119.2838 118.8866 118.9939 122.1193 119.8565 117.6399 122.5036 118.4208 119.8508 121.7284 110.6257 104.3318 104.499 113.1574 112.3012 111.2769 119.5237 119.9483 120.528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 6 6 13 13 5 5 7 7 1 1 6 6 8 8 14 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 7 10 7 10 8 13 8 13 1 12 1 12 2 15 16 2 15 16 5 10 5 10 12 14 12 14 10 17 10 17 9 17 9 179.6502 -0.519 -0.4242 179.4066 -0.0621 -179.6439 179.8971 0.3153 -179.9015 0.1313 0.1406 -179.8265 -92.2538 151.0887 24.0745 87.7031 -28.9544 -155.9687 179.7543 -0.071 -0.6583 179.5164 -179.6879 0.2245 0.1373 -179.9503 179.9657 0.0244 -0.0664 179.9923 -0.068 179.8729 -179.9787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.9863999999999 AuxInfo=1/0/N:10,12,7,11,6,8,9,2,1,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:17ClClO1O1NC3C3C3C3C3CC3HHHHH/rB:;;;s3s4;;s6;s5s7;s1s6;s8;s2s6;s9s10;s7;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.556112 0.000000 6.603271 6.382775 0.000000 6.622350 5.031708 2.164295 0.000000 5.962481 5.244061 1.219491 1.218584 0.000000 2.713903 2.687189 4.736426 4.137905 3.778741 0.000000 4.002043 3.047588 3.570242 2.734938 2.487990 1.404002 0.000000 4.479660 4.365884 2.311947 2.313987 1.482952 2.425925 1.400099 0.000000 1.719039 3.885673 4.924312 4.927106 4.244125 1.405207 2.408911 2.761185 0.000000 3.973894 5.200859 2.730232 3.574275 2.490078 2.833730 2.448270 1.404691 2.412797 0.000000 3.079547 1.789253 6.059619 5.075612 4.992226 1.494634 2.505320 3.791533 2.540866 4.328295 0.000000 2.673598 5.000804 4.121257 4.721539 3.763174 2.455924 2.811708 2.409183 1.400920 1.392533 3.834143 0.000000 4.893131 2.752297 3.896976 2.417951 2.688794 2.181018 1.100085 2.165452 3.417163 3.436778 2.725811 3.911513 0.000000 4.846234 6.242067 2.420051 3.904392 2.696560 3.930266 3.435888 2.171346 3.416789 1.096717 5.424736 2.172663 4.330368 0.000000 2.587453 2.361786 6.915366 6.105790 5.917648 2.193816 3.448053 4.611263 2.716067 4.892428 1.109658 4.110405 3.798691 5.973793 0.000000 3.683355 2.375853 6.389552 5.244325 5.286957 2.160349 2.910560 4.204509 3.199730 4.837602 1.111511 4.427163 2.929702 5.912469 1.791545 0.000000 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-0.00763 0.01687 0.00861 -0.00161 0.01209 0.00222 0.02279 0.01654 -0.00733 0.00899 -0.05277 -0.10240 -0.10808 -0.02852 -0.03590 -0.03653 -0.13327 0.00257 -0.02165 -0.01054 -0.01720 -0.02452 0.01496 0.00296 -0.00361 0.00235 0.00016 -0.00482 0.01364 0.20562 -0.22148 0.01161 0.38317 -0.35310 -0.62427 0.22289 0.28098 -0.06485 -0.52783 0.49000 -0.55383 0.42961 0.18998 0.40006 0.57122 -0.22070 -0.21459 -1.37335 0.45289 0.44855 -0.76314 2.39894 -0.60816 -0.93094 -0.67025 -0.39069 -0.23727 -0.84200 0.32894 -0.21690 0.42334 -0.03240 0.47638 -0.77456 -1.57154 0.02044 0.10298 -1.19226 1.89004 -1.79233 -0.27697 1.40772 0.16040 -0.44712 -0.05687 -0.28949 -0.38980 1.01968 -0.08224 0.60120 -0.62678 0.40920 0.62346 0.11529 -0.12170 -0.05913 0.89281 -2.07635 -0.91392 1.42595 0.04365 -0.40654 1.75986 1.86836 -0.90124 -2.19774 -0.76463 2.88255 -0.37051 -0.42685 0.00763 0.05860 -0.05268 -0.00965 0.07566 0.02478 -0.10940 -0.26711 -0.07642 0.04437 -0.13819 -0.04147 0.10349 0.01554 0.10428 -0.06859 -0.00248 -0.05097 -0.02095 -0.05489 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 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97459 1.00941 1.09042 0.92688 1.78620 1.80081 1.80187 0.22796 0.22691 0.22734 0.72057 0.90514 0.91272 0.57615 0.87322 0.94070 0.74382 1.22405 0.97390 1.01182 1.08501 0.92113 1.80297 1.79073 1.79471 0.22746 0.22823 0.22792 0.92427 0.77157 0.82220 0.97083 0.69628 0.77144 1.13260 0.85893 0.98248 0.90624 1.14716 1.16271 1.03988 0.29588 0.30842 0.34559 1.13260 0.85893 0.98285 0.90551 1.36455 0.93545 1.04973 0.42416 0.17226 0.35018 1.15949 0.83052 0.90104 0.55867 1.02563 0.97547 0.98389 0.17956 0.07086 0.28348 1.17433 0.81395 0.75621 0.30873 0.91536 0.89916 0.79680 -0.24220 -0.27037 0.20186 1.17435 0.81395 0.75296 0.58134 0.90998 0.96897 0.74654 0.05913 0.21242 0.19922 1.17436 0.81395 0.76856 0.34566 0.80314 0.93759 0.85034 -0.05054 -0.23270 0.21685 1.17438 0.81381 0.74907 0.71435 0.82120 0.94411 0.82931 0.01670 0.14840 0.24936 1.17437 0.81404 0.75592 0.56387 0.95027 0.92406 0.74910 0.13280 0.09807 0.20770 1.17427 0.81412 0.71857 0.87055 0.95365 0.81970 0.89113 0.20337 0.13237 0.18962 1.17435 0.81406 0.75382 0.50935 0.90750 0.94643 0.77727 -0.06801 0.12842 0.21368 0.50037 0.19324 0.50457 0.20386 0.50257 0.21176 0.50283 0.21029 0.51032 0.22336 3.3368 -2.3905 1.3775 4.3297 -94.8306 -82.6982 -81.5640 2.6755 1.8971 2.9223 -8.4663 3.6661 4.8003 2.6755 1.8971 2.9223 -41.2493 -63.8061 -1.2808 -38.0106 -19.5533 11.4381 -36.2808 -5.1248 0.1794 6.6456 -2542.7019 -1293.7146 -144.6282 -12.8474 -70.3118 -34.1770 55.1765 -60.4710 50.6993 -663.0026 -411.7201 -241.0626 25.1941 -12.7789 -4.4399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:10,12,7,11,6,8,9,2,1,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:17ClClO1O1NC3C3C3C3C3CC3HHHHH/rB:;;;s3s4;;s6;s5s7;s1s6;s8;s2s6;s9s10;s7;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.889860 0.000000 6.765652 7.026579 0.000000 6.777484 5.930820 2.282312 0.000000 6.071933 5.911705 1.290589 1.290583 0.000000 2.806519 2.812567 4.822789 4.185409 3.795469 0.000000 4.105557 3.625326 3.645477 2.770377 2.491004 1.415126 0.000000 4.587462 4.819932 2.378010 2.379761 1.484504 2.445814 1.407869 0.000000 1.813712 3.620410 4.995547 4.991647 4.258658 1.421357 2.423006 2.774174 0.000000 4.085497 5.345792 2.771662 3.650971 2.495497 2.867844 2.467317 1.411521 2.434368 0.000000 3.152878 1.909020 6.151889 5.108763 5.012137 1.499714 2.522413 3.816378 2.565278 4.367450 0.000000 2.766326 4.833960 4.178055 4.800732 3.778453 2.482791 2.830209 2.421496 1.410476 1.407275 3.867194 0.000000 4.990402 3.699863 3.963425 2.418446 2.682494 2.185627 1.093982 2.164627 3.427838 3.446108 2.742056 3.923733 0.000000 4.955312 6.385639 2.432610 3.978705 2.697856 3.960173 3.448365 2.172946 3.437659 1.092673 5.459602 2.188991 4.331877 0.000000 2.725307 2.426448 6.953745 6.065676 5.877148 2.179416 3.411881 4.590469 2.763472 4.912423 1.097989 4.152955 3.744125 5.991231 0.000000 4.189182 2.428996 6.250017 4.857461 5.021950 2.169104 2.669681 4.061112 3.448963 4.883356 1.098154 4.629636 2.464243 5.949968 1.812900 0.000000 2.874288 5.609353 4.849312 5.777722 4.668484 3.464528 3.923166 3.421292 2.173428 2.176734 4.737807 1.093127 5.016804 2.537198 4.852495 5.580010 0.000000 1.0641181 0.4209982 0.3171270 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 20365 LenC2= 3665 LenP2D= 12377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.58D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1393.91532415610 -1393.91981037669 -0.004486220593 -1394.18673790591 -0.266927529220 -1394.18193969174 0.004798214164 -1394.19770414639 -0.015764454647 -1394.20037099826 -0.002666851870 -1394.20145180592 -0.001080807664 -1394.20154963591 -0.000097829986 -1394.20155322632 -0.000003590405 -1394.20164683500 -0.000093608681 -1394.20164683837 -0.000000003376 -1394.20164671738 0.000000120989 -1394.20164692427 -0.000000206890 -1394.20164703176 -0.000000107487 -1394.20164703406 -0.000000002299 -1394.20164703419 -0.000000000133 -1394.20164703419 0.000000000003 -1394.20164703421 -0.000000000016 -1394.20164703 18 1.390427131587e+03 -4.978241178325e+03 1.351428833560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31278601e+00 -9.40503674e-01 5.41948749e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.044177419 -0.017891951 0.004133671 0.000926439 0.033904196 -0.021868800 -0.067900548 -0.066483316 -0.019408441 -0.013389056 0.095803067 0.012899586 0.067495802 -0.024266016 0.005564257 -0.001658574 -0.001420351 0.002376600 -0.008278307 0.007529954 0.001607970 0.009242550 -0.002657341 0.000983698 -0.026208253 0.008829978 -0.002232587 -0.012848275 -0.006024826 -0.002473817 0.016037058 -0.015756919 0.024450152 -0.002308367 -0.007566093 -0.001452074 0.000876878 -0.004246927 -0.001029336 0.001367364 0.002178942 0.000343053 -0.008023626 -0.000926354 0.001169869 -0.000271854 -0.000889799 -0.005150134 0.000763349 -0.000116244 0.000086335 0.095803067 0.024463738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.22483180647 -1394.22485305724 -0.000021250766 -1394.22485270591 0.000000351327 -1394.22485303074 -0.000000324825 -1394.22485308198 -0.000000051243 -1394.22485328099 -0.000000199006 -1394.22485328323 -0.000000002249 -1394.22485328329 -0.000000000060 -1394.22485328331 -0.000000000014 -1394.22485328335 -0.000000000037 -1394.22485328 10 1.389521815605e+03 -4.942047864477e+03 1.333975176664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.740352 -100.701124 -18.815804 -18.815759 -14.226978 -10.013412 -9.997961 -9.983784 -9.977244 -9.964686 -9.964565 -9.962889 -9.219302 -9.179523 -7.045117 -7.031516 -7.030700 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22400 0.97495 1.00971 1.09367 0.92857 1.78426 1.80091 1.80206 0.22858 0.22713 0.22761 0.68989 0.90349 0.91163 0.59601 0.89652 0.95719 0.74384 1.22402 0.97422 1.01225 1.08436 0.93042 1.80013 1.79958 1.78724 0.22810 0.22814 0.22904 0.88353 0.87667 0.72049 0.93434 0.92321 0.66917 1.13277 0.85881 0.99236 0.93073 1.12597 1.12595 1.03181 0.31700 0.32265 0.36083 1.13277 0.85881 0.99246 0.92999 1.35916 0.88858 1.03625 0.44348 0.19374 0.36297 1.15966 0.83047 0.89485 0.64549 0.99816 0.94951 0.96130 0.16778 0.07304 0.29888 1.17437 0.81399 0.75742 0.34036 0.91103 0.88771 0.79602 -0.21844 -0.33328 0.19937 1.17438 0.81397 0.75610 0.58411 0.90916 0.95722 0.74871 0.12322 0.21097 0.20791 1.17439 0.81399 0.76936 0.34550 0.79208 0.93485 0.85070 -0.07545 -0.21567 0.20333 1.17452 0.81383 0.74907 0.73335 0.78403 0.92811 0.81158 0.01276 0.07862 0.24226 1.17439 0.81405 0.75791 0.57204 0.94758 0.91718 0.74582 0.12707 0.09921 0.20444 1.17439 0.81409 0.72370 0.88527 0.92452 0.91753 0.76719 0.20314 0.21308 0.13391 1.17437 0.81408 0.75526 0.52204 0.90098 0.94455 0.77338 -0.07060 0.12813 0.21423 0.50446 0.19633 0.50470 0.19825 0.50588 0.20674 0.50974 0.21049 0.50892 0.22107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H -0.000024 -0.048732 -0.198894 -0.198206 0.020864 0.671451 -0.485747 0.406921 -0.328137 -0.359679 -0.756829 -0.156407 0.299216 0.297050 0.287378 0.279771 0.270004 0.00000 9.27213325e-01 -8.27644771e-01 6.66757300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3567 -2.1037 1.6947 3.5849 -101.8384 -79.7762 -82.0760 1.9753 4.6348 4.4001 -13.9415 8.1207 5.8209 1.9753 4.6348 4.4001 -84.1701 -35.9640 13.8800 -45.5436 -20.4176 19.4703 -45.4238 0.0357 6.8199 9.4406 -3055.0888 -1054.5547 -192.5347 -63.6318 67.8522 -47.9097 61.4465 40.4591 32.8067 -698.5971 -483.3732 -212.2077 22.4302 28.6349 -9.6781 0 -1394.2248533 3.969E-9 2.184E-5 -10.3651867,6.0375177,4.327669,1.4685562,3.4458332,3.2713615 C01 [X(C7H5Cl2N1O2)] 0.9272133 -0.8276448 0.6667573 @ 0.000021197 0.000013832 -0.000006336 -0.000007640 -0.000006642 -0.000007088 0.000015464 -0.000009745 0.000012140 0.000002601 -0.000025260 0.000013567 -0.000001693 0.000001112 -0.000033330 0.000011972 -0.000009105 0.000015868 0.000023104 -0.000021099 -0.000000629 -0.000076625 0.000049914 0.000000968 0.000016371 0.000001451 0.000009475 0.000066868 -0.000037512 0.000012515 -0.000008261 0.000035457 -0.000021844 -0.000039668 0.000003652 -0.000015436 -0.000008028 0.000002308 0.000007247 0.000002280 -0.000006125 -0.000010393 -0.000015950 0.000009069 0.000015993 -0.000009162 -0.000001402 0.000013325 0.000007170 0.000000094 -0.000006042 200.9863999999999 AuxInfo=1/0/N:10,12,7,11,6,8,9,2,1,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:17ClClO1O1NC3C3C3C3C3CC3HHHHH/rB:;;;s3s4;;s6;s5s7;s1s6;s8;s2s6;s9s10;s7;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000286563 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.9863999999999 0 1 AuxInfo=1/0/N:10,12,7,11,6,8,9,2,1,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:17ClClO1O1NC3C3C3C3C3CC3HHHHH/rB:;;;s3s4;;s6;s5s7;s1s6;s8;s2s6;s9s10;s7;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9668.inp" -scrdir="/scratch/" chk=000286563-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000103 0.000037 0.018461 0.004767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.267347e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.3260203787 146 332 146 52 52 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:10,12,7,11,6,8,9,2,1,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:17ClClO1O1NC3C3C3C3C3CC3HHHHH/rB:;;;s3s4;;s6;s5s7;s1s6;s8;s2s6;s9s10;s7;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.889860 0.000000 6.765652 7.026579 0.000000 6.777484 5.930820 2.282312 0.000000 6.071933 5.911704 1.290589 1.290582 0.000000 2.806519 2.812567 4.822789 4.185409 3.795469 0.000000 4.105556 3.625325 3.645477 2.770377 2.491004 1.415125 0.000000 4.587462 4.819931 2.378010 2.379761 1.484505 2.445813 1.407869 0.000000 1.813711 3.620410 4.995548 4.991647 4.258659 1.421357 2.423006 2.774175 0.000000 4.085497 5.345792 2.771662 3.650971 2.495497 2.867844 2.467317 1.411522 2.434368 0.000000 3.152877 1.909021 6.151889 5.108763 5.012137 1.499714 2.522412 3.816378 2.565278 4.367450 0.000000 2.766325 4.833961 4.178056 4.800732 3.778454 2.482792 2.830209 2.421496 1.410476 1.407276 3.867194 0.000000 4.990402 3.699862 3.963425 2.418445 2.682494 2.185627 1.093982 2.164626 3.427838 3.446108 2.742055 3.923733 0.000000 4.955312 6.385639 2.432610 3.978706 2.697857 3.960173 3.448366 2.172947 3.437659 1.092673 5.459602 2.188991 4.331877 0.000000 2.725306 2.426448 6.953745 6.065676 5.877148 2.179416 3.411880 4.590468 2.763472 4.912423 1.097989 4.152954 3.744125 5.991231 0.000000 4.189182 2.428996 6.250017 4.857461 5.021950 2.169104 2.669681 4.061112 3.448964 4.883357 1.098155 4.629637 2.464244 5.949968 1.812900 0.000000 2.874288 5.609354 4.849312 5.777722 4.668484 3.464529 3.923166 3.421293 2.173428 2.176734 4.737807 1.093128 5.016805 2.537198 4.852495 5.580010 0.000000 C7H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9863999999999 AuxInfo=1/0/N:10,12,7,11,6,8,9,2,1,5,3,4/E:(11,12)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,11.1,12.1/rA:17ClClO1O1NC3C3C3C3C3CC3HHHHH/rB:;;;s3s4;;s6;s5s7;s1s6;s8;s2s6;s9s10;s7;s10;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;; 1.0641179 0.4209983 0.3171270 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= 4095 NPrTT= 20365 LenC2= 3665 LenP2D= 12377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.58D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1393.92565386338 -1393.86776163621 0.057892227171 -1394.20324323763 -0.335481601423 -1394.19051297699 0.012730260638 -1394.20623276458 -0.015719787586 -1394.22282650870 -0.016593744117 -1394.22459716798 -0.001770659285 -1394.22475039228 -0.000153224299 -1394.22475931652 -0.000008924237 -1394.22476027178 -0.000000955258 -1394.22483846754 -0.000078195762 -1394.22483850396 -0.000000036426 -1394.22483841735 0.000000086613 -1394.22483862643 -0.000000209075 -1394.22483863084 -0.000000004411 -1394.22483863527 -0.000000004435 -1394.22483863537 -0.000000000102 -1394.22483863538 -0.000000000006 -1394.22483863541 -0.000000000035 -1394.22483864 19 1.389521715692e+03 -4.942047554224e+03 1.333974979519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 402653184 MDV= 344986119 LenX= 344986119 LenY= 344964362 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176087. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.05D-15 1.85D-09 XBig12= 4.74D+02 1.12D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.05D-15 1.85D-09 XBig12= 2.81D+02 2.62D+00. 51 vectors produced by pass 2 Test12= 9.05D-15 1.85D-09 XBig12= 9.29D-01 1.36D-01. 51 vectors produced by pass 3 Test12= 9.05D-15 1.85D-09 XBig12= 1.35D-03 5.49D-03. 46 vectors produced by pass 4 Test12= 9.05D-15 1.85D-09 XBig12= 4.89D-07 1.08D-04. 11 vectors produced by pass 5 Test12= 9.05D-15 1.85D-09 XBig12= 5.19D-11 8.19D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.85D-09 XBig12= 1.03D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 263 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.345 -3.897 117.864 -2.837 -8.523 57.920 335.082 -1.584 283.734 -13.425 -39.481 103.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.299S 2018-04-24T17:33:22.000+02:00 -100.74035 -100.70113 -18.81581 -18.81576 -14.22698 -10.01342 -9.99796 -9.98379 -9.97725 -9.96469 -9.96457 -9.96289 -9.21930 -9.17953 -7.04512 -7.03152 -7.03070 -7.00576 -6.99154 -6.99130 -1.12550 -0.97044 -0.86117 -0.81493 -0.79057 -0.74653 -0.73645 -0.65713 -0.64764 -0.59724 -0.55016 -0.51406 -0.49058 -0.48464 -0.46943 -0.45058 -0.44423 -0.42954 -0.41027 -0.40863 -0.38103 -0.37187 -0.36597 -0.33059 -0.30380 -0.28625 -0.27906 -0.27223 -0.26820 -0.26522 -0.26127 -0.25363 -0.15456 -0.10616 -0.07564 -0.04766 -0.02642 0.04015 0.05444 0.08932 0.09381 0.11302 0.11750 0.12596 0.15104 0.15728 0.16961 0.18900 0.20198 0.21628 0.22196 0.24658 0.25405 0.28538 0.29713 0.29801 0.31247 0.32030 0.32470 0.33833 0.34733 0.35336 0.35862 0.37329 0.38816 0.40851 0.42717 0.45230 0.47129 0.48800 0.50093 0.51919 0.52194 0.55686 0.57533 0.59462 0.60277 0.64103 0.64823 0.65594 0.65989 0.67443 0.69249 0.71224 0.72627 0.73362 0.75869 0.79645 0.82316 0.86217 0.88448 0.89261 0.93360 0.97396 1.00356 1.02638 1.04413 1.07989 1.10820 1.17266 1.21678 1.26473 1.35392 1.39271 1.52903 1.73110 5.84157 5.87605 5.88855 5.89342 5.90247 5.90979 8.63725 8.80685 22.21405 22.47895 22.52397 22.56155 22.60402 22.64554 22.72939 31.32597 41.43294 41.53988 217.50941 217.71339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O N C C C C C C C H H H H H -0.000007 -0.048725 -0.198885 -0.198204 0.020881 0.671442 -0.485732 0.406867 -0.328096 -0.359681 -0.756799 -0.156522 0.299228 0.297068 0.287368 0.279766 0.270032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O N C C C C C C C -0.000007 -0.048725 -0.198885 -0.198204 0.020881 0.671442 -0.186504 0.406867 -0.328096 -0.062613 -0.189666 0.113510 0.00000 -8.73546407e-01 9.14507223e-01 6.24395956e-01 1.65345148e+02 -3.89678282e+00 1.17863939e+02 -2.83668314e+00 -8.52255156e+00 5.79195420e+01 -7.6569 -1.5324 -0.0025 -0.0016 0.0019 8.6964 37.7815 54.2668 86.4781 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 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 37.7737 54.2658 86.4773 101.9737 177.6970 226.4107 255.2387 299.6527 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