Gaussian 09 GINC-KIMIK2019 CBGUSER 000233485 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 145.5007 0 1 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:3.3,4.3,7.1,9.1/rA:15ClO1OO1NCC3CC3HHHHHH/rB:;;;;s5;s2s5;s1s7;s3s4s6;s6;s6;s5;s8;s8;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13885.inp" -scrdir="/scratch/" chk=000233485.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 16 14 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 7 9 15 9 6 7 12 9 10 11 8 13 14 1.7705 1.2171 1.3756 0.9965 1.2045 1.4714 1.3999 1.0223 1.5153 1.1199 1.1286 1.5178 1.1103 1.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 5 5 5 9 9 10 2 2 5 1 1 1 7 7 13 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 15 7 12 12 9 10 11 10 11 11 5 8 8 7 13 14 13 14 14 4 6 6 112.7222 119.0348 115.3541 121.8878 113.4658 109.4347 110.2157 108.6006 108.7305 106.1193 121.5899 122.1418 116.0272 111.3786 109.1548 108.6851 110.9702 109.3028 107.2336 120.4485 111.0196 128.4996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 7 12 12 12 6 6 12 12 5 5 10 10 11 11 2 2 2 5 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 4 6 9 10 11 9 10 11 2 8 2 8 3 4 3 4 3 4 1 13 14 1 13 14 -2.5188 179.3777 -110.5074 128.0325 11.6944 48.1822 -73.2778 170.384 -10.3999 175.127 -167.6452 17.8817 -23.2136 158.8755 98.7121 -79.1988 -146.2362 35.853 136.7344 -101.4358 16.6257 -48.8258 73.004 -168.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2326 LenP2D= 8181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.53D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00152 0.00273 0.01046 0.01737 0.02016 0.03700 0.04099 0.04975 0.06218 0.06557 0.06898 0.10483 0.14017 0.14397 0.15390 0.16067 0.16280 0.18760 0.22063 0.24022 0.24607 0.25462 0.25901 0.27312 0.29161 0.31039 0.31691 0.32249 0.32548 0.33430 0.35678 0.37121 0.44049 0.48348 0.48542 0.50776 0.90647 1.00269 RFO step: Lambda=-1.70789812D-08. 1 2 3 0.00348378 0.00000583 0.00000000 0.00000431 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.58197 2.40359 2.64986 1.87914 2.35398 2.76433 2.58414 1.93710 2.86864 2.09299 2.09309 2.88831 2.07810 2.07802 1.92375 2.09640 2.07682 2.10997 1.97716 1.93471 1.93570 1.88722 1.88683 1.83588 2.15963 2.05311 2.07044 2.00888 1.85229 1.85258 1.91338 1.91328 1.92124 2.14639 1.95379 2.18300 0.00025 3.14139 3.13357 1.00842 -1.02423 -0.00690 -2.13205 2.11848 0.00077 -3.14015 3.14122 0.00031 0.00173 -3.14033 2.15324 -0.98882 -2.15078 0.99034 3.13875 -1.05838 1.05240 -0.00348 2.08258 -2.08983 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00010 0.00001 -0.00003 -0.00002 0.00004 0.00005 0.00000 0.00000 0.00004 -0.00014 -0.00005 0.00019 -0.00008 -0.00005 0.00026 0.00016 -0.00012 -0.00019 -0.00007 0.00005 0.00002 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00009 -0.00003 0.00022 -0.00021 -0.00570 -0.00583 -0.00572 -0.00512 -0.00524 -0.00514 0.00016 0.00022 -0.00043 -0.00038 0.00270 0.00226 0.00271 0.00227 0.00251 0.00207 0.00002 0.00007 0.00007 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00008 -0.00001 -0.00004 -0.00007 0.00006 -0.00008 0.00001 -0.00001 -0.00008 -0.00006 0.00005 0.00001 -0.00009 -0.00010 0.00003 0.00022 -0.00019 0.00014 -0.00004 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00008 -0.00008 0.00000 -0.00004 -0.00018 -0.00045 -0.00060 -0.00074 -0.00051 -0.00067 -0.00080 0.00007 0.00013 0.00013 0.00020 0.00043 0.00028 0.00040 0.00026 0.00058 0.00043 -0.00014 -0.00015 -0.00013 -0.00020 -0.00021 -0.00019 -0.00010 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00007 -0.00009 0.00010 -0.00003 0.00001 -0.00001 -0.00004 -0.00020 0.00000 0.00020 -0.00016 -0.00015 0.00029 0.00038 -0.00031 -0.00005 -0.00011 0.00009 0.00001 -0.00008 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00018 -0.00040 -0.00616 -0.00643 -0.00646 -0.00563 -0.00591 -0.00594 0.00023 0.00036 -0.00030 -0.00018 0.00313 0.00254 0.00311 0.00252 0.00309 0.00250 -0.00012 -0.00008 -0.00006 -0.00023 -0.00020 -0.00018 3.58187 2.40360 2.64987 1.87914 2.35400 2.76432 2.58412 1.93709 2.86857 2.09289 2.09319 2.88828 2.07811 2.07801 1.92371 2.09620 2.07682 2.11017 1.97700 1.93456 1.93600 1.88760 1.88652 1.83584 2.15952 2.05320 2.07046 2.00881 1.85236 1.85259 1.91339 1.91325 1.92126 2.14642 1.95380 2.18297 0.00043 3.14100 3.12741 1.00199 -1.03070 -0.01254 -2.13796 2.11254 0.00100 -3.13979 3.14092 0.00013 0.00485 -3.13779 2.15635 -0.98630 -2.14769 0.99285 3.13863 -1.05846 1.05234 -0.00371 2.08238 -2.09001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000011 0.009347 0.003484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391248e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 7 9 15 9 6 7 12 9 10 11 8 13 14 1.8955 1.2719 1.4022 0.9944 1.2457 1.4628 1.3675 1.0251 1.518 1.1076 1.1076 1.5284 1.0997 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 7 5 5 5 9 9 10 2 2 5 1 1 1 7 7 13 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 15 7 12 12 9 10 11 10 11 11 5 8 8 7 13 14 13 14 14 4 6 6 110.2229 120.1148 118.993 120.8922 113.2831 110.8506 110.9077 108.1295 108.1074 105.1884 123.7378 117.6345 118.6277 115.1006 106.1287 106.1451 109.6287 109.6226 110.0787 122.9793 111.9439 125.0768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 7 7 7 12 12 12 6 6 12 12 5 5 10 10 11 11 2 2 2 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 9 9 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 4 6 9 10 11 9 10 11 2 8 2 8 3 4 3 4 3 4 1 13 14 1 13 0.0146 179.9886 179.5403 57.7785 -58.6843 -0.3956 -122.1575 121.3798 0.0441 -179.9172 179.9788 0.0175 0.0989 -179.9278 123.3716 -56.655 -123.2308 56.7425 179.837 -60.6407 60.298 -0.1993 119.323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 145.5007 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:3.3,4.3,7.1,9.1/rA:15ClO1OO1NCC3CC3HHHHHH/rB:;;;;s5;s2s5;s1s7;s3s4s6;s6;s6;s5;s8;s8;s3;/rC:;;;;;;;;;;;;;;; 0.000000 3.762359 0.000000 4.141830 4.366346 0.000000 5.881903 4.584104 2.241112 0.000000 3.047029 2.286057 2.648940 3.634880 0.000000 4.398290 2.770820 2.384038 2.453402 1.471433 0.000000 2.719907 1.217119 3.706130 4.493958 1.399873 2.474709 0.000000 1.770540 2.398098 4.564884 5.790508 2.475510 3.839354 1.517833 0.000000 4.793660 3.817144 1.375625 1.204517 2.497349 1.515251 3.493948 4.719232 0.000000 5.118676 3.570920 2.964064 2.918306 2.125047 1.119882 3.251762 4.517634 2.152356 0.000000 4.930342 2.317955 3.270366 2.702114 2.141626 1.128603 2.556731 4.067209 2.160561 1.797136 0.000000 2.674544 3.198446 2.357315 3.921882 1.022322 2.120979 2.125273 2.674175 2.717738 2.571780 3.031637 0.000000 2.378590 3.021296 5.187481 6.454056 2.879747 4.270663 2.177814 1.110315 5.331564 4.711393 4.554246 2.988156 0.000000 2.374851 2.551540 5.391997 6.438221 3.396453 4.620285 2.159399 1.114100 5.464900 5.381698 4.629685 3.718713 1.790805 0.000000 4.778835 5.205940 0.996478 2.374320 3.629075 3.279316 4.603113 5.399318 1.986020 3.820729 4.065498 3.299722 6.079485 6.166320 0.000000 2.2190127 0.7649259 0.6119929 -10.05333 -10.02143 -9.96954 -9.96747 -9.19290 -7.01858 -7.00469 -7.00425 -1.05295 -0.99463 -0.96540 -0.86368 -0.81614 -0.70359 -0.64786 -0.58723 -0.54987 -0.50219 -0.46189 -0.45286 -0.42774 -0.42603 -0.41766 -0.39617 -0.37425 -0.36390 -0.35722 -0.34709 -0.29618 -0.28595 -0.27269 -0.26432 -0.22826 -0.22567 -0.05714 -0.05085 0.01128 0.02122 0.06427 0.09183 0.10914 0.12172 0.13092 0.14650 0.15410 0.16573 0.17740 0.21389 0.23641 0.24913 0.26254 0.26327 0.28140 0.31160 0.33416 0.33447 0.35736 0.37892 0.41874 0.43609 0.48960 0.50771 0.53501 0.55287 0.57974 0.59947 0.61323 0.63056 0.64084 0.64940 0.70007 0.73057 0.74192 0.76450 0.79192 0.80565 0.81571 0.84086 0.85597 0.88398 0.91146 0.96746 0.99857 1.06333 1.08161 1.10585 1.16068 1.21246 1.38478 1.54792 1.63663 1.64539 5.88567 5.89010 5.89860 8.65227 22.34442 22.38553 22.56286 22.56731 31.44927 41.42680 41.50911 41.52926 217.53281 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71215 -18.82355 -18.78149 -18.75553 -14.03916 -10.05333 -10.02143 -9.96954 -9.96747 -9.19290 -7.01858 -7.00469 -7.00425 -1.05295 -0.99463 -0.96540 -0.86368 -0.81614 -0.70359 -0.64786 -0.58723 -0.54987 -0.50219 -0.46189 -0.45286 -0.42774 -0.42603 -0.41766 -0.39617 -0.37425 -0.36390 -0.35722 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6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74382 1.22406 0.97366 1.01224 1.08319 0.92102 1.80299 1.78264 1.80306 0.22741 0.22867 0.22730 0.92477 0.67134 0.92745 0.97656 0.51111 0.95492 1.13245 0.85925 0.97262 0.83642 1.30719 1.04790 1.05566 0.44097 0.29421 0.27793 1.13230 0.85948 0.94916 0.86941 1.23376 0.99764 1.23859 0.46188 0.20459 0.48695 1.13247 0.85920 0.97685 0.82744 1.06244 1.30472 1.04107 0.24984 0.44025 0.29697 1.15918 0.83120 0.82638 0.70357 0.93248 1.09489 1.07711 0.09706 0.32621 0.31023 1.17425 0.81429 0.72974 0.67210 0.79162 0.91234 0.95786 0.04324 0.13824 0.21583 1.17451 0.81421 0.79638 0.18760 0.88714 0.81053 0.80692 0.02532 0.11065 0.07412 1.17430 0.81408 0.72770 0.83552 0.93233 0.74904 0.98387 0.18277 0.03840 0.29374 1.17461 0.81401 0.81577 0.18656 0.84201 0.84415 0.77510 0.11194 0.08682 0.13874 0.50129 0.23555 0.48733 0.22049 0.48507 0.17780 0.50231 0.21395 0.49910 0.20538 0.46688 0.14239 0.3359 -1.2871 -3.0178 3.2979 -61.1221 -58.5123 -60.5816 4.4455 2.6615 -4.7679 -1.0501 1.5597 -0.5096 4.4455 2.6615 -4.7679 -8.7478 -8.2389 32.3690 -42.2203 8.5650 -5.8562 -14.0973 3.8627 8.2671 -5.5149 -1581.4592 -436.0747 -199.7242 84.4194 160.7632 47.7073 -62.5195 103.1715 -56.1919 -306.4704 -295.7118 -119.0818 -33.8063 25.9818 4.0923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5007 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:3.3,4.3,7.1,9.1/rA:15ClO1OO1NCC3CC3HHHHHH/rB:;;;;s5;s2s5;s1s7;s3s4s6;s6;s6;s5;s8;s8;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.077415 0.000000 4.429169 4.865007 0.000000 6.343946 5.234772 2.328009 0.000000 3.031960 2.328037 2.620606 3.673178 0.000000 4.475645 2.815497 2.421077 2.455496 1.462819 0.000000 2.896029 1.271923 3.983306 4.875153 1.367466 2.452976 0.000000 1.895497 2.399437 4.827187 6.164824 2.491754 3.850466 1.528430 0.000000 5.099432 4.315135 1.402245 1.245674 2.489921 1.518021 3.768164 4.973027 0.000000 5.041230 2.800301 3.162587 2.759756 2.125998 1.107562 2.762692 4.205533 2.139489 0.000000 5.039869 2.812078 3.161504 2.759919 2.126747 1.107613 2.769554 4.211102 2.139237 1.759632 0.000000 2.494915 3.242576 2.168268 3.853265 1.025068 2.155044 2.088087 2.666375 2.607671 2.898939 2.895917 0.000000 2.441375 2.717948 5.523808 6.794494 3.201428 4.470123 2.162091 1.099683 5.631475 4.583833 4.924600 3.415028 0.000000 2.441581 2.715598 5.533393 6.801825 3.203776 4.472557 2.161980 1.099640 5.638522 4.917912 4.591636 3.418795 1.802446 0.000000 5.219905 5.844989 0.994398 2.426627 3.614937 3.291219 4.977515 5.781311 1.979678 3.952633 3.951601 3.115003 6.468373 6.479411 0.000000 2.1204526 0.6970140 0.5280868 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2299 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -895.686389302743 -895.485525930185 0.200863372558 -895.822492319871 -0.336966389686 -895.850908249754 -0.028415929883 -895.909563905739 -0.058655655986 -895.913152492728 -0.003588586989 -895.913435907877 -0.000283415149 -895.913475291209 -0.000039383332 -895.913480432643 -0.000005141434 -895.913580663844 -0.000100231201 -895.913580587622 0.000000076222 -895.913580709566 -0.000000121944 -895.913580814796 -0.000000105229 -895.913580844495 -0.000000029699 -895.913580845204 -0.000000000709 -895.913580845306 -0.000000000102 -895.913580845311 -0.000000000006 -895.913580845 17 8.932330881298e+02 -3.155884706342e+03 8.467527210802e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19630382. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32143162e-01 -5.06402605e-01 -1.18727453e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 0.002210041 -0.045137926 -0.009562541 -0.000764419 0.046737837 0.053356236 0.015432837 -0.022153682 -0.014543045 -0.055221061 0.014390229 0.041575528 -0.004337768 0.001857808 0.007065129 0.002776334 0.018646536 -0.001518185 -0.007714858 -0.032659049 -0.051369940 0.017064188 0.037369559 0.007480654 0.035274143 -0.003840019 -0.026615095 0.000724760 -0.003989090 0.005874354 0.002644537 -0.011925042 -0.010785397 0.004820912 -0.001019653 0.000560590 -0.003674655 -0.002330090 0.002692574 -0.008937437 -0.001107487 -0.004602206 -0.000297552 0.005160070 0.000391345 0.055221061 0.021854765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.932022493862 -895.932050379183 -0.000027885321 -895.932050577083 -0.000000197900 -895.932050573803 0.000000003280 -895.932050609822 -0.000000036018 -895.932050612510 -0.000000002688 -895.932050612559 -0.000000000049 -895.932050612575 -0.000000000016 -895.932050612569 0.000000000005 -895.932050613 9 8.927615734363e+02 -3.125819154784e+03 8.319084147844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19628638. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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= 6105 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 O O O O O O O O O O O O O O O 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 -100.709434 -18.841673 -18.794014 -18.754394 -14.049836 -10.069356 -10.025027 -9.977408 -9.976687 -9.188052 -7.013699 -7.000597 -6.999694 -1.046405 -0.969239 -0.967066 -0.871668 -0.787755 -0.715242 -0.656499 -0.597295 -0.554477 -0.511452 -0.463581 -0.445124 -0.438974 -0.432336 -0.423899 -0.389327 -0.385695 -0.367518 -0.358028 -0.337789 -0.304996 -0.284846 -0.272636 -0.262392 -0.239523 -0.224782 -0.076963 -0.048366 -0.041910 0.010668 0.064730 0.084121 0.095367 0.116615 0.139768 0.143130 0.164218 0.164920 0.181011 0.214509 0.227649 0.236705 0.260531 0.261519 0.280133 0.284677 0.313817 0.331983 0.360735 0.389304 0.392010 0.447440 0.470068 0.480395 0.524942 0.535716 0.560953 0.575788 0.598275 0.628327 0.630787 0.683675 0.699035 0.718954 0.761136 0.767100 0.792880 0.802109 0.817260 0.844376 0.874781 0.886420 0.923951 0.954307 1.042206 1.045541 1.065113 1.152505 1.179905 1.248240 1.390812 1.550912 1.642295 1.644953 5.879986 5.899163 5.914633 8.669088 22.337383 22.379371 22.547976 22.556109 31.458922 41.414727 41.498946 41.526592 217.545281 137.017110 29.116358 29.116966 29.117869 22.045171 15.957695 15.958167 15.956370 15.957048 21.398405 20.480053 20.496811 20.498249 2.511569 2.485113 2.797110 2.152468 2.468776 1.890190 2.082821 1.762099 1.807559 1.520641 1.127959 2.112054 1.111545 2.192534 1.600066 1.599788 1.835763 2.291637 2.357523 1.638424 2.382849 2.342912 2.280088 2.471306 2.027739 2.413980 2.286793 2.599157 2.121989 1.636211 1.673045 1.378908 1.581032 1.660763 2.237107 1.637001 1.296650 1.494508 1.674550 1.749240 2.191204 1.125982 1.491143 1.204795 1.062326 1.965326 1.664014 1.575772 2.365604 2.954821 1.360699 3.395741 2.445938 3.226509 2.637237 2.223289 2.441676 2.635785 3.004987 2.491901 2.630733 3.196216 2.803903 2.557024 2.629562 3.018726 2.647620 3.059489 2.781736 2.931371 3.019546 2.956340 2.807653 3.194997 3.011871 2.536125 2.597679 2.687766 2.914581 3.073950 3.587870 4.841629 5.123859 5.162808 16.519424 16.564466 16.523273 34.773149 57.406787 57.408617 57.386783 57.383104 80.074062 105.854224 105.843372 105.846169 561.746895 8.927615734363D+02 PT917.900S 2017-12-19T14:35:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C H H H H H H 0.003796 -0.224602 -0.433758 -0.191251 -0.358313 -0.449495 0.312607 -0.731748 0.210289 0.263163 0.292184 0.337131 0.283746 0.295512 0.390739 0.00000 -10.06936 -10.02503 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22403 0.97415 1.01197 1.08359 0.92729 1.80219 1.78250 1.80257 0.22774 0.22929 0.22786 0.91112 0.66130 0.91535 0.98822 0.58668 0.97616 1.13255 0.85917 0.97497 0.86614 1.29219 1.02730 1.04922 0.45040 0.22853 0.38544 1.13235 0.85943 0.95215 0.88209 1.18674 1.00887 1.25555 0.42172 0.23321 0.50990 1.13256 0.85912 0.98024 0.85331 1.06183 1.28374 1.02502 0.21131 0.44061 0.36482 1.15914 0.83119 0.82720 0.68904 0.94622 1.01714 1.15852 0.10059 0.18942 0.45868 1.17424 0.81431 0.73739 0.63317 0.77913 0.91665 0.97796 0.01899 0.12258 0.21380 1.17454 0.81426 0.79510 0.19992 0.88449 0.85486 0.74992 0.03715 0.02859 0.15435 1.17446 0.81402 0.73552 0.83047 0.93033 0.68973 0.97824 0.18273 0.07295 0.25443 1.17468 0.81398 0.81145 0.23408 0.89234 0.81325 0.71758 0.08764 0.10068 0.16843 0.50137 0.21466 0.50146 0.21494 0.47410 0.15070 0.50432 0.19999 0.50432 0.19996 0.46783 0.13452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C H H H H H H -0.075835 -0.265916 -0.442004 -0.212557 -0.377140 -0.388213 0.306826 -0.662881 0.185890 0.283967 0.283598 0.375192 0.295698 0.295726 0.397649 0.00000 -1.56310459e-03 -9.55945130e-01 -1.89001298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0040 -2.4298 -0.4804 2.4768 -64.2525 -63.8630 -57.9457 5.6471 2.0122 -1.2082 -2.2321 -1.8426 4.0747 5.6471 2.0122 -1.2082 3.8415 -32.9020 65.6809 -51.1977 -2.3003 14.8043 -17.5340 6.9506 18.4073 -7.5355 -1878.4731 -579.9349 -163.8486 97.0223 159.9442 4.5340 -43.2141 126.7546 -55.5334 -353.2027 -302.5068 -117.1873 -25.4860 50.7028 8.2699 0 -895.9320506 5.148E-9 1.136E-5 -1.6595134,-1.369905,3.0294184,4.1984721,1.4960498,-0.8982622 C01 [X(C4H6Cl1N1O3)] -0.0015631 -0.9559451 -0.1890013 @ -0.000004029 0.000006328 0.000009066 -0.000015417 -0.000002218 -0.000007601 0.000004507 -0.000000711 -0.000000164 -0.000011781 0.000011307 0.000001398 0.000009525 -0.000037964 -0.000007877 -0.000005813 0.000038728 -0.000013340 0.000008143 0.000001324 0.000001524 -0.000005846 -0.000004040 -0.000003018 0.000035040 -0.000006879 -0.000003044 0.000003537 0.000003085 0.000007425 -0.000005453 -0.000002056 0.000003603 -0.000007312 -0.000003094 0.000008934 0.000001641 -0.000002745 -0.000002618 -0.000004629 -0.000002763 -0.000000202 -0.000002111 0.000001699 0.000005912 145.5007 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:3.3,4.3,7.1,9.1/rA:15ClO1OO1NCC3CC3HHHHHH/rB:;;;;s5;s2s5;s1s7;s3s4s6;s6;s6;s5;s8;s8;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000233485 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.5007 0 1 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:3.3,4.3,7.1,9.1/rA:15ClO1OO1NCC3CC3HHHHHH/rB:;;;;s5;s2s5;s1s7;s3s4s6;s6;s6;s5;s8;s8;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14707.inp" -scrdir="/scratch/" chk=000233485-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 16 16 14 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 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 (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| 0.000066 0.000019 0.015733 0.006284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.162004e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 505.2171303470 110 252 110 39 39 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5007 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:3.3,4.3,7.1,9.1/rA:15ClO1OO1NCC3CC3HHHHHH/rB:;;;;s5;s2s5;s1s7;s3s4s6;s6;s6;s5;s8;s8;s3;/rC:;;;;;;;;;;;;;;; 0.000000 4.077415 0.000000 4.429170 4.865008 0.000000 6.343946 5.234772 2.328008 0.000000 3.031960 2.328037 2.620606 3.673177 0.000000 4.475644 2.815497 2.421077 2.455496 1.462818 0.000000 2.896029 1.271924 3.983306 4.875152 1.367466 2.452976 0.000000 1.895497 2.399438 4.827187 6.164823 2.491754 3.850465 1.528430 0.000000 5.099432 4.315135 1.402246 1.245673 2.489921 1.518021 3.768164 4.973027 0.000000 5.041229 2.800301 3.162587 2.759756 2.125998 1.107562 2.762691 4.205533 2.139489 0.000000 5.039869 2.812078 3.161504 2.759919 2.126747 1.107614 2.769553 4.211102 2.139238 1.759632 0.000000 2.494915 3.242577 2.168268 3.853264 1.025068 2.155043 2.088087 2.666374 2.607672 2.898938 2.895917 0.000000 2.441374 2.717948 5.523808 6.794494 3.201428 4.470123 2.162091 1.099683 5.631476 4.583833 4.924600 3.415028 0.000000 2.441581 2.715598 5.533393 6.801825 3.203776 4.472556 2.161980 1.099640 5.638522 4.917912 4.591635 3.418795 1.802446 0.000000 5.219904 5.844989 0.994397 2.426627 3.614936 3.291219 4.977514 5.781310 1.979678 3.952633 3.951601 3.115002 6.468372 6.479410 0.000000 C4H6ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.5007 AuxInfo=1/0/N:8,6,7,9,1,5,2,3,4/CRV:3.3,4.3,7.1,9.1/rA:15ClO1OO1NCC3CC3HHHHHH/rB:;;;;s5;s2s5;s1s7;s3s4s6;s6;s6;s5;s8;s8;s3;/rC:;;;;;;;;;;;;;;; 2.1204527 0.6970140 0.5280868 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= 2485 NPrTT= 12452 LenC2= 2299 LenP2D= 8027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.78D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -895.691977793093 -895.184988878407 0.506988914685 -895.629532232610 -0.444543354203 -895.896359698297 -0.266827465687 -895.892548583343 0.003811114954 -895.897666575489 -0.005117992146 -895.931258014846 -0.033591439357 -895.931994988991 -0.000736974144 -895.932052193521 -0.000057204530 -895.932078492719 -0.000026299198 -895.932079995775 -0.000001503056 -895.932054798431 0.000025197344 -895.932054789108 0.000000009323 -895.932054692085 0.000000097023 -895.932054876925 -0.000000184840 -895.932054882472 -0.000000005547 -895.932054882765 -0.000000000293 -895.932054882821 -0.000000000056 -895.932054882837 -0.000000000016 -895.932054883 19 8.927615842584e+02 -3.125819223699e+03 8.319084542110e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19628818. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 6105 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19616493. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.77D-15 2.08D-09 XBig12= 1.43D+02 6.05D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.77D-15 2.08D-09 XBig12= 8.49D+01 3.71D+00. 45 vectors produced by pass 2 Test12= 5.77D-15 2.08D-09 XBig12= 4.74D-01 9.92D-02. 45 vectors produced by pass 3 Test12= 5.77D-15 2.08D-09 XBig12= 5.76D-04 5.02D-03. 35 vectors produced by pass 4 Test12= 5.77D-15 2.08D-09 XBig12= 1.52D-07 6.67D-05. 8 vectors produced by pass 5 Test12= 5.77D-15 2.08D-09 XBig12= 8.70D-12 5.92D-07. 2 vectors produced by pass 6 Test12= 5.77D-15 2.08D-09 XBig12= 1.21D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.729 0.569 82.343 -0.049 0.018 37.074 129.045 6.926 172.054 -0.100 0.133 54.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT288.500S 2017-12-19T14:36:37.000+01:00 -100.70943 -18.84167 -18.79401 -18.75439 -14.04984 -10.06935 -10.02503 -9.97741 -9.97668 -9.18805 -7.01370 -7.00060 -6.99969 -1.04640 -0.96924 -0.96706 -0.87167 -0.78775 -0.71524 -0.65650 -0.59729 -0.55448 -0.51145 -0.46358 -0.44512 -0.43898 -0.43233 -0.42390 -0.38933 -0.38569 -0.36752 -0.35803 -0.33779 -0.30500 -0.28485 -0.27264 -0.26239 -0.23952 -0.22478 -0.07696 -0.04837 -0.04191 0.01067 0.06473 0.08413 0.09537 0.11662 0.13976 0.14313 0.16423 0.16491 0.18100 0.21451 0.22765 0.23667 0.26052 0.26149 0.28012 0.28469 0.31379 0.33200 0.36073 0.38930 0.39205 0.44744 0.47007 0.48039 0.52495 0.53569 0.56094 0.57580 0.59829 0.62833 0.63078 0.68369 0.69901 0.71895 0.76111 0.76709 0.79285 0.80210 0.81725 0.84438 0.87478 0.88643 0.92396 0.95431 1.04220 1.04553 1.06508 1.15250 1.17989 1.24822 1.39081 1.55092 1.64228 1.64496 5.87999 5.89916 5.91464 8.66909 22.33739 22.37937 22.54798 22.55610 31.45892 41.41473 41.49895 41.52660 217.54528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O O N C C C C H H H H H H -0.075793 -0.265917 -0.442020 -0.212568 -0.377145 -0.388051 0.306776 -0.662977 0.185891 0.283913 0.283561 0.375204 0.295725 0.295753 0.397646 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O O N C C C C -0.075793 -0.265917 -0.044374 -0.212568 -0.001941 0.179424 0.306776 -0.071499 0.185891 0.00000 -2.14413455e-02 -9.74211977e-01 1.19265097e-03 8.37286876e+01 5.69448450e-01 8.23433486e+01 -4.93010660e-02 1.76154366e-02 3.70738553e+01 -4.3767 0.0011 0.0030 0.0031 3.2361 6.8768 33.4937 42.3400 73.4818 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 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 33.3680 42.2839 73.4743 85.3760 185.6429 205.8023 256.9406 368.9157 455.4612 493.7978 544.7877 562.9060 616.4575 649.2037 686.7399 702.8351 823.9163 909.5064 947.9766 978.4392 1079.3431 1126.4202 1150.8336 1216.6780 1243.6707 1255.6258 1306.7208 1335.8297 1420.0612 1457.8239 1503.3718 1605.9453 1685.2915 2993.5665 3032.2372 3070.8202 3151.9682 3507.4106 3533.8028 3.0446 10.4055 4.0405 12.4117 2.4200 9.5012 8.5931 13.7118 7.8758 1.9032 4.1927 3.0187 4.6591 1.3882 6.4720 1.1311 4.8020 1.7255 5.8361 2.0414 2.0773 4.9791 1.1199 1.0807 1.7702 1.1916 2.4144 1.6048 1.0908 1.0743 2.2674 9.6679 9.3500 1.0602 1.0995 1.0567 1.1091 1.0783 1.0646 0.0020 0.0110 0.0129 0.0533 0.0491 0.2371 0.3342 1.0995 0.9626 0.2734 0.7332 0.5636 1.0432 0.3447 1.7984 0.3292 1.9206 0.8410 3.0901 1.1514 1.4258 3.7222 0.8739 0.9426 1.6132 1.1069 2.4289 1.6872 1.2960 1.3452 3.0193 14.6908 15.6463 5.5979 5.9564 5.8708 6.4922 7.8153 7.8325 0.1289 6.4812 10.3342 0.0254 7.9099 13.7988 2.4857 0.1918 32.9663 38.0556 33.4122 0.5986 4.7758 119.1685 82.1006 140.4622 20.6510 12.0657 26.1964 0.7997 208.9902 6.0722 0.5056 0.0103 4.4699 19.4431 52.4231 2.0551 36.2146 14.8245 329.0102 210.0849 256.6158 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