Gaussian 09 GINC-KIMIK2154 CBGUSER 000010477 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 61.470400000000005 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3ClN1C2/rB:;s1s2;/rC:;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16381.inp" -scrdir="/scratch/" chk=000010477.chk nprocshared=12 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 000010477 1 2 3 35 14 12 34.9688527 14.0030740 12.0000000 3 2 0 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 1 2 3 3 1.754 1.16 estimate D2E/DX2|estimate D2E/DX2 A1 A2 1 1 3 3 2 2 -2 -3 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 3.00e-01 1.00e-07 1.00e-06 20 100 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 3 3 3 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= 253 NPrTT= 1238 LenC2= 248 LenP2D= 990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 1.19D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.04867 0.04867 0.26797 1.27158 R1 R2 A1 A2 3.21731 2.26219 3.14159 3.14159 0.00038 -0.00062 0.00000 0.00000 0.00161 -0.00042 0.00000 0.00000 -0.00014 -0.00013 0.00000 0.00000 0.00148 -0.00055 0.00000 0.00000 3.21879 2.26164 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000623 0.000366 0.000802 0.000528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.630186e-07 Optimization completed. -- Stationary point found. R1 R2 1 2 3 3 1.7025 1.1971 -DE/DX = 0.0004|-DE/DX = -0.0006 A1 1 3 2 -2 -1 180.0 -DE/DX|=|0.0 1 0 0 0 61.470400000000005 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3ClN1C2/rB:;s1s2;/rC:;;; 0.000000 2.914000 0.000000 1.754000 1.160000 0.000000 0.0000000 5.4296803 5.4296803 -7.08194 -7.08194 -0.89658 -0.84477 -0.52186 -0.39211 -0.39211 -0.34052 -0.31380 -0.31380 -0.10283 -0.02948 -0.02948 0.22851 0.26275 0.26275 0.36419 0.43634 0.52599 0.52599 0.56239 0.65533 0.65533 0.77802 0.93892 1.25550 5.80057 5.80057 5.81444 8.61712 22.32624 31.42703 217.49989 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 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 -100.79416 -14.05474 -10.01211 -9.27103 -7.09898 -7.08194 -7.08194 -0.89658 -0.84477 -0.52186 -0.39211 -0.39211 -0.34052 -0.31380 -0.31380 -0.10283 -0.02948 -0.02948 0.22851 0.26275 0.26275 0.36419 0.43634 0.52599 0.52599 0.56239 0.65533 0.65533 0.77802 0.93892 1.25550 5.80057 5.80057 5.81444 8.61712 22.32624 31.42703 217.49989 0.39718 0.00000 0.00000 -0.11685 0.00164 0.00000 0.00000 0.01332 0.03121 -0.01612 0.00000 0.00000 0.00027 0.00000 0.00000 -0.01104 0.00000 0.00000 0.01016 0.00000 0.00000 -0.01153 -0.00385 0.00000 0.00000 -0.01411 0.00000 0.00000 -0.01571 -0.02121 0.00830 0.00000 0.00000 -0.00369 0.11078 -0.00097 -0.00062 -1.51559 0.67118 0.00001 0.00002 -0.32930 0.00467 0.00000 0.00000 0.03997 0.09377 -0.04879 0.00000 0.00000 0.00089 0.00000 0.00000 -0.03355 0.00000 0.00000 0.03105 0.00000 0.00000 -0.03360 -0.01179 0.00000 0.00000 -0.04101 0.00000 0.00000 -0.04548 -0.06030 0.02414 0.00000 0.00000 -0.01395 0.45593 -0.00325 -0.00168 1.83828 0.01160 -0.00009 -0.00021 0.53721 -0.00801 0.00000 0.00000 -0.08857 -0.20916 0.11234 0.00000 0.00000 -0.00281 0.00000 0.00000 0.07871 0.00000 0.00000 -0.07459 0.00000 0.00000 0.06562 0.02856 0.00000 0.00000 0.07875 0.00000 0.00000 0.08527 0.10179 -0.04616 0.00000 0.00000 0.06368 -2.62684 0.02470 0.01462 -1.37699 -0.00298 0.00021 0.00051 0.57286 -0.00809 0.00000 0.00000 -0.13970 -0.32557 0.16469 0.00000 0.00000 -0.00027 0.00000 0.00000 0.11904 0.00000 0.00000 -0.10927 0.00000 0.00000 0.18727 0.04261 0.00000 0.00000 0.24278 0.00000 0.00000 0.29185 0.44658 -0.16272 0.00000 0.00000 -0.03527 3.15109 -0.04007 -0.02636 0.94251 0.00106 -0.00044 -0.00125 0.05607 0.00162 0.00000 0.00000 0.23919 0.57779 -0.28748 0.00000 0.00000 -0.00852 0.00000 0.00000 -0.22393 0.00000 0.00000 0.19461 0.00000 0.00000 -0.58342 -0.11929 0.00000 0.00000 -0.95016 0.00000 0.00000 -1.28546 -2.21878 0.88566 0.00000 0.00000 -0.14076 -2.00765 0.06476 0.05078 -0.42773 -0.00078 0.00123 0.00321 -0.02601 -0.00329 0.00000 0.00000 0.16863 0.39152 -0.32344 0.00000 0.00000 0.09463 0.00000 0.00000 -0.43997 0.00000 0.00000 1.26951 0.00000 0.00000 -0.33646 -0.18155 0.00000 0.00000 1.14098 0.00000 0.00000 1.69421 3.89554 -2.03459 0.00000 0.00000 0.32378 1.57294 -0.14655 -0.13128 0.32499 0.00009 0.00001 0.00002 0.01184 0.89458 0.00000 0.00000 -0.02883 -0.04639 -0.17566 0.00000 0.00000 -0.06248 0.00000 0.00000 0.19312 0.00000 0.00000 0.00564 0.00000 0.00000 -0.05264 -0.03008 0.00000 0.00000 -0.21867 0.00000 0.00000 0.16255 0.04095 -0.01158 0.00000 0.00000 -0.40356 -0.00679 0.00109 0.00004 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.84878 -0.28447 0.00000 0.00000 0.00000 -0.15956 -0.05859 0.00000 0.18843 0.01441 0.00000 -0.05025 0.05240 0.00000 0.04809 0.01377 0.00000 0.00000 -0.10941 -0.04306 0.00000 0.25662 -0.00168 0.00000 0.00000 0.00000 -0.40150 0.05863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.28447 0.84878 0.00000 0.00000 0.00000 0.05859 -0.15956 0.00000 -0.01441 0.18843 0.00000 0.05240 0.05025 0.00000 -0.01377 0.04809 0.00000 0.00000 0.04306 -0.10941 0.00000 0.00168 0.25662 0.00000 0.00000 0.00000 -0.05863 -0.40150 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00019 0.00344 0.22371 0.00000 0.00000 -0.00480 -0.00537 -0.01413 0.00000 0.00000 -0.00327 0.00000 0.00000 0.00379 0.00000 0.00000 0.01102 0.00000 0.00000 0.00127 -0.01769 0.00000 0.00000 -0.05743 0.00000 0.00000 0.03156 0.02537 -0.00376 0.00000 0.00000 1.47913 0.06736 -0.01397 -0.00428 0.00735 0.00000 0.00000 0.00000 0.00000 0.00000 0.21160 -0.07092 0.00000 0.00000 0.00000 -0.00992 -0.00364 0.00000 0.00861 0.00066 0.00000 -0.00075 0.00078 0.00000 0.00372 0.00106 0.00000 0.00000 -0.02072 -0.00816 0.00000 0.05996 -0.00039 0.00000 0.00000 0.00000 1.45555 -0.21255 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07092 0.21160 0.00000 0.00000 0.00000 0.00364 -0.00992 0.00000 -0.00066 0.00861 0.00000 0.00078 0.00075 0.00000 -0.00106 0.00372 0.00000 0.00000 0.00816 -0.02072 0.00000 0.00039 0.05996 0.00000 0.00000 0.00000 0.21255 1.45555 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00017 -0.00036 0.00196 0.03054 0.00000 0.00000 0.06606 0.10311 0.37667 0.00000 0.00000 0.13585 0.00000 0.00000 -0.42942 0.00000 0.00000 -0.07731 0.00000 0.00000 0.14412 0.18298 0.00000 0.00000 0.98834 0.00000 0.00000 -0.76106 -0.33935 0.08248 0.00000 0.00000 -1.26934 -0.13984 0.01750 0.00880 -0.02297 0.00000 0.00000 0.00000 0.00000 0.00000 0.02825 -0.00947 0.00000 0.00000 0.00000 0.34632 0.12716 0.00000 -0.40665 -0.03109 0.00000 0.11540 -0.12033 0.00000 -0.14213 -0.04070 0.00000 0.00000 0.44184 0.17389 0.00000 -1.16514 0.00763 0.00000 0.00000 0.00000 -1.21892 0.17800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00947 0.02825 0.00000 0.00000 0.00000 -0.12716 0.34632 0.00000 0.03109 -0.40665 0.00000 -0.12033 -0.11540 0.00000 0.04070 -0.14213 0.00000 0.00000 -0.17389 0.44184 0.00000 -0.00763 -1.16514 0.00000 0.00000 0.00000 -0.17800 -1.21892 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00006 0.00129 -0.00653 -0.00690 0.00000 0.00000 0.04341 0.03584 0.25793 0.00000 0.00000 0.15830 0.00000 0.00000 -0.73623 0.00000 0.00000 0.66627 0.00000 0.00000 -0.43252 -0.35104 0.00000 0.00000 -0.93743 0.00000 0.00000 1.14153 1.74897 -0.55305 0.00000 0.00000 0.63332 0.45382 -0.05994 -0.01904 0.09131 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00523 0.00175 0.00000 0.00000 0.00000 0.30654 0.11256 0.00000 -0.42747 -0.03268 0.00000 0.15943 -0.16624 0.00000 -0.17057 -0.04884 0.00000 0.00000 -0.27057 -0.10648 0.00000 1.40826 -0.00922 0.00000 0.00000 0.00000 0.49947 -0.07294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00175 -0.00523 0.00000 0.00000 0.00000 -0.11256 0.30654 0.00000 0.03268 -0.42747 0.00000 -0.16624 -0.15943 0.00000 0.04884 -0.17057 0.00000 0.00000 0.10648 -0.27057 0.00000 0.00922 1.40826 0.00000 0.00000 0.00000 0.07294 0.49947 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59297 -0.00026 0.00002 0.00000 0.00000 0.00000 -0.10163 0.05825 0.03435 0.00000 0.00000 -0.08126 0.00000 0.00000 0.02283 0.00000 0.00000 0.05673 0.00000 0.00000 0.03945 0.00813 0.00000 0.00000 -0.00893 0.00000 0.00000 -0.03510 0.06094 0.14531 0.00000 0.00000 -0.00349 -0.00739 -0.03040 -1.76097 0.00120 0.00001 0.44335 -0.00012 0.00012 0.00002 0.00000 0.00000 -0.13055 0.07424 0.04395 0.00000 0.00000 -0.10598 0.00000 0.00000 0.03051 0.00000 0.00000 0.07023 0.00000 0.00000 0.05591 0.00610 0.00000 0.00000 -0.01320 0.00000 0.00000 -0.04934 0.09284 0.23889 0.00000 0.00000 -0.00303 -0.00481 0.02011 1.92800 -0.00355 -0.00004 0.01366 -0.00051 -0.00119 -0.00007 0.00000 0.00000 0.38630 -0.21208 -0.12479 0.00000 0.00000 0.32266 0.00000 0.00000 -0.10328 0.00000 0.00000 -0.09119 0.00000 0.00000 -0.25390 0.12813 0.00000 0.00000 0.05177 0.00000 0.00000 0.19722 -0.60620 -2.25813 0.00000 0.00000 0.02391 0.09576 0.03858 -0.49170 0.01858 0.00019 -0.01161 -0.00040 0.00532 -0.00060 0.00000 0.00000 0.17180 -0.08200 -0.10136 0.00000 0.00000 0.42126 0.00000 0.00000 -0.26551 0.00000 0.00000 -2.63400 0.00000 0.00000 -0.60127 -0.48629 0.00000 0.00000 -0.08978 0.00000 0.00000 0.56049 -0.01931 5.65236 0.00000 0.00000 0.05401 -0.39601 0.02308 0.69262 -0.08117 -0.00001 -0.00269 0.00073 -0.00025 0.00021 0.00000 0.00000 -0.22843 0.11374 -0.00156 0.00000 0.00000 0.52769 0.00000 0.00000 0.28227 0.00000 0.00000 -0.13462 0.00000 0.00000 -0.00052 -0.40814 0.00000 0.00000 -0.25040 0.00000 0.00000 -0.82510 0.62807 -0.28143 0.00000 0.00000 -0.03772 0.01940 -0.06613 0.01177 0.00433 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00004 0.00000 0.00000 0.00000 0.29576 0.10860 0.00000 0.43990 0.03364 0.00000 0.40244 -0.41963 0.00000 -0.11902 -0.03408 0.00000 0.00000 -0.78238 -0.30791 0.00000 -0.33653 0.00220 0.00000 0.00000 0.00000 -0.01249 0.00182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00011 0.00000 0.00000 0.00000 -0.10860 0.29576 0.00000 -0.03364 0.43990 0.00000 -0.41963 -0.40244 0.00000 0.03408 -0.11902 0.00000 0.00000 0.30791 -0.78238 0.00000 -0.00220 -0.33653 0.00000 0.00000 0.00000 -0.00182 -0.01249 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00336 0.00034 0.00138 0.00067 0.00000 0.00000 0.02861 -0.03124 -0.02419 0.00000 0.00000 0.12662 0.00000 0.00000 0.19781 0.00000 0.00000 0.73025 0.00000 0.00000 0.97261 1.51266 0.00000 0.00000 -0.35754 0.00000 0.00000 -0.17383 -0.85299 -1.03912 0.00000 0.00000 -0.05983 -0.08614 0.00173 -0.14211 -0.01799 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00026 0.00000 0.00000 0.00000 0.05018 0.01843 0.00000 0.15104 0.01155 0.00000 0.36032 -0.37571 0.00000 -0.08776 -0.02513 0.00000 0.00000 1.28922 0.50738 0.00000 0.87744 -0.00574 0.00000 0.00000 0.00000 0.07987 -0.01166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00078 0.00000 0.00000 0.00000 -0.01843 0.05018 0.00000 -0.01155 0.15104 0.00000 -0.37571 -0.36032 0.00000 0.02513 -0.08776 0.00000 0.00000 -0.50738 1.28922 0.00000 0.00574 0.87744 0.00000 0.00000 0.00000 0.01166 0.07987 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.60011 0.00002 -0.00002 0.00000 0.00000 -0.10027 0.00462 -0.07013 0.00000 0.00000 0.05313 0.00000 0.00000 -0.07761 0.00000 0.00000 0.00928 0.00000 0.00000 0.07983 -0.08255 0.00000 0.00000 0.02915 0.00000 0.00000 0.06978 -0.07981 -0.00593 0.00000 0.00000 -0.01174 -0.01364 -1.76076 0.03226 0.00136 0.00001 0.00030 0.43450 0.00020 0.00010 0.00000 0.00000 -0.12562 0.00491 -0.09129 0.00000 0.00000 0.06984 0.00000 0.00000 -0.10113 0.00000 0.00000 0.01374 0.00000 0.00000 0.12607 -0.13278 0.00000 0.00000 0.04011 0.00000 0.00000 0.10967 -0.12176 -0.00500 0.00000 0.00000 -0.00319 -0.00109 1.92238 -0.04726 -0.00443 -0.00005 -0.00108 0.01699 -0.00140 -0.00026 0.00000 0.00000 0.35261 -0.00976 0.28229 0.00000 0.00000 -0.22936 0.00000 0.00000 0.28120 0.00000 0.00000 -0.09827 0.00000 0.00000 -0.99323 1.09093 0.00000 0.00000 -0.19869 0.00000 0.00000 -0.64448 0.98624 -0.13786 0.00000 0.00000 0.02120 0.09383 -0.39736 0.03683 0.01937 0.00022 0.00637 -0.00715 0.00679 0.00373 0.00000 0.00000 0.14169 -0.02330 0.20604 0.00000 0.00000 -0.14418 0.00000 0.00000 1.17120 0.00000 0.00000 1.40684 0.00000 0.00000 2.45035 0.26770 0.00000 0.00000 -0.08842 0.00000 0.00000 -1.10072 -2.77062 -2.43009 0.00000 0.00000 -0.36050 -0.43618 0.25919 -0.34495 -0.08946 -0.00001 -0.00094 0.00083 -0.00011 0.00051 0.00000 0.00000 0.15763 -0.28854 -0.33595 0.00000 0.00000 -0.24129 0.00000 0.00000 -0.45204 0.00000 0.00000 0.13101 0.00000 0.00000 0.73778 0.12080 0.00000 0.00000 -0.51033 0.00000 0.00000 -0.76815 0.61388 -0.38473 0.00000 0.00000 -0.07734 0.01417 -0.04506 0.01656 0.00380 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00000 0.00000 0.00000 0.40486 0.14866 0.00000 0.31836 0.02434 0.00000 -0.44356 0.46250 0.00000 -0.80283 -0.22991 0.00000 0.00000 0.14321 0.05636 0.00000 0.12593 -0.00082 0.00000 0.00000 0.00000 0.01353 -0.00198 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00012 0.00000 0.00000 0.00000 -0.14866 0.40486 0.00000 -0.02434 0.31836 0.00000 0.46250 0.44356 0.00000 0.22991 -0.80283 0.00000 0.00000 -0.05636 0.14321 0.00000 0.00082 0.12593 0.00000 0.00000 0.00000 0.00198 0.01353 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00406 0.00178 -0.01019 -0.00161 0.00000 0.00000 -0.01523 0.00849 -0.01876 0.00000 0.00000 0.13736 0.00000 0.00000 -0.10835 0.00000 0.00000 2.85846 0.00000 0.00000 -0.82891 -0.43567 0.00000 0.00000 0.78392 0.00000 0.00000 0.64123 1.94631 -2.93422 0.00000 0.00000 0.16235 0.70061 -0.08408 -0.28996 0.14494 0.00000 0.00000 0.00000 0.00000 0.00000 0.00146 -0.00049 0.00000 0.00000 0.00000 0.12418 0.04560 0.00000 0.06767 0.00517 0.00000 -0.37985 0.39607 0.00000 1.24322 0.35602 0.00000 0.00000 -0.66524 -0.26181 0.00000 -0.97980 0.00642 0.00000 0.00000 0.00000 -0.14835 0.02166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00146 0.00000 0.00000 0.00000 -0.04560 0.12418 0.00000 -0.00517 0.06767 0.00000 0.39607 0.37985 0.00000 -0.35602 1.24322 0.00000 0.00000 0.26181 -0.66524 0.00000 -0.00642 -0.97980 0.00000 0.00000 0.00000 -0.02166 -0.14835 0.00000 0.00000 0.00000 0.00000 0.00000 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74390 1.22392 0.97534 1.00992 1.12232 0.87753 1.77757 1.80383 1.80383 0.22891 0.22686 0.22686 0.60674 0.94138 0.94138 0.48029 0.94171 0.94171 1.16051 0.82951 0.96745 0.71215 1.04810 0.82936 0.82936 0.14088 0.21108 0.21108 1.17463 0.81425 0.80048 0.35057 0.87144 0.83894 0.83894 0.08359 0.20684 0.20684 -2.3353 0.0000 0.0000 2.3353 -24.8902 -23.0485 -23.0485 0.0000 0.0000 0.0000 -1.2277 0.6139 0.6139 0.0000 0.0000 0.0000 18.3172 0.0000 0.0000 10.5456 0.0000 0.0000 10.5456 0.0000 0.0000 0.0000 -251.9328 -23.0582 -23.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.7136 -47.7136 -7.6861 0.0000 0.0000 0.0000 0 0 0 61.470400000000005 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3ClN1C2/rB:;s1s2;/rC:;;; 0.000000 2.899628 0.000000 1.702529 1.197099 0.000000 0.0000000 5.5279401 5.5279401 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= 37 37 37 37 37 MxSgAt= 3 MxSgA2= 3. 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 3 3 3 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 3 3 3 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= 253 NPrTT= 1238 LenC2= 248 LenP2D= 994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 1.17D-02 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 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= 37 37 37 37 37 MxSgAt= 3 MxSgA2= 3. 1 Closed 1 0 1 -552.523107265162 -551.953507874538 0.569599390623 -552.315960768391 -0.362452893852 -552.644763700582 -0.328802932192 -552.649349554459 -0.004585853877 -552.652826220570 -0.003476666111 -552.652930552528 -0.000104331958 -552.652931210517 -0.000000657988 -552.652954709078 -0.000023498561 -552.652954741757 -0.000000032679 -552.652954691077 0.000000050680 -552.652954746093 -0.000000055016 -552.652954746323 -0.000000000229 -552.652954746343 -0.000000000020 -552.652954746344 -0.000000000001 -552.652954746 15 5.510143809555e+02 -1.452106827742e+03 2.768963065976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1158999. IVT= 23572 IEndB= 23572 NGot= 2818572288 MDV= 2818273806 LenX= 2818273806 LenY= 2818271921 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.18767372e-01 -1.51772310e-15 1.86653975e-15 1 2 3 17 7 6 0.022634845 0.000000000 0.000000000 0.082092007 0.000000000 0.000000000 -0.104726852 0.000000000 0.000000000 0.104726852 0.044992774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.656773452787 -552.656761966232 0.000011486555 -552.656741999928 0.000019966304 -552.656826435058 -0.000084435130 -552.656827827966 -0.000001392907 -552.656827879142 -0.000000051177 -552.656827879605 -0.000000000463 -552.656827879627 -0.000000000022 -552.656827879627 0.000000000000 -552.656827880 9 5.509549693049e+02 -1.452922072223e+03 2.773234225862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1158999. IVT= 23572 IEndB= 23572 NGot= 2818572288 MDV= 2818273806 LenX= 2818273806 LenY= 2818271921 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= 741 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 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 -100.796574 -14.056643 -10.012696 -9.274601 -7.101917 -7.085543 -7.085543 -0.891751 -0.846182 -0.528850 -0.395033 -0.395033 -0.341669 -0.306779 -0.306779 -0.082422 -0.038587 -0.038587 0.227929 0.264568 0.264568 0.354318 0.438954 0.524525 0.524525 0.547138 0.653997 0.653997 0.744826 0.921976 1.258030 5.797837 5.797837 5.817385 8.629039 22.315891 31.417974 217.516646 137.017046 22.048526 15.952851 21.399204 20.477969 20.500298 20.500298 2.542054 2.706564 2.531829 1.815791 1.815791 2.100931 2.034166 2.034166 2.931989 1.999077 1.999077 1.048120 1.275369 1.275369 2.103726 1.492759 2.249768 2.249768 3.147198 2.991247 2.991247 4.567219 3.608947 3.902340 16.504812 16.504812 16.581443 34.812117 57.414451 80.061946 561.810666 5.509549693049D+02 PT91.400S 2017-04-17T01:07:51.000+02:00 Mulliken charges: 1 1 2 3 Cl N C 0.126007 0.060515 -0.186522 0.00000 -7.08554 -7.08554 -0.89175 -0.84618 -0.52885 -0.39503 -0.39503 -0.34167 -0.30678 -0.30678 -0.08242 -0.03859 -0.03859 0.22793 0.26457 0.26457 0.35432 0.43895 0.52452 0.52452 0.54714 0.65400 0.65400 0.74483 0.92198 1.25803 5.79784 5.79784 5.81738 8.62904 22.31589 31.41797 217.51665 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 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 -100.79657 -14.05664 -10.01270 -9.27460 -7.10192 -7.08554 -7.08554 -0.89175 -0.84618 -0.52885 -0.39503 -0.39503 -0.34167 -0.30678 -0.30678 -0.08242 -0.03859 -0.03859 0.22793 0.26457 0.26457 0.35432 0.43895 0.52452 0.52452 0.54714 0.65400 0.65400 0.74483 0.92198 1.25803 5.79784 5.79784 5.81738 8.62904 22.31589 31.41797 217.51665 0.39718 0.00000 0.00000 -0.11684 0.00174 0.00000 0.00000 0.02313 0.02416 -0.01701 0.00000 0.00000 0.00033 0.00000 0.00000 -0.01167 0.00000 0.00000 0.01064 0.00000 0.00000 -0.00967 -0.00405 0.00000 0.00000 -0.01461 0.00000 0.00000 -0.01123 -0.02403 0.00867 0.00000 0.00000 -0.00368 0.11078 -0.00116 -0.00067 -1.51564 0.67118 0.00001 0.00002 -0.32928 0.00496 0.00000 0.00000 0.06940 0.07259 -0.05150 0.00000 0.00000 0.00107 0.00000 0.00000 -0.03546 0.00000 0.00000 0.03253 0.00000 0.00000 -0.02796 -0.01242 0.00000 0.00000 -0.04257 0.00000 0.00000 -0.03274 -0.06845 0.02516 0.00000 0.00000 -0.01388 0.45599 -0.00390 -0.00182 1.83850 0.01160 -0.00010 -0.00024 0.53719 -0.00851 0.00000 0.00000 -0.15388 -0.16193 0.11859 0.00000 0.00000 -0.00316 0.00000 0.00000 0.08312 0.00000 0.00000 -0.07832 0.00000 0.00000 0.05240 0.03024 0.00000 0.00000 0.08283 0.00000 0.00000 0.06364 0.11686 -0.04763 0.00000 0.00000 0.06327 -2.62897 0.02960 0.01579 -1.37812 -0.00299 0.00024 0.00059 0.57277 -0.00858 0.00000 0.00000 -0.24263 -0.25216 0.17352 0.00000 0.00000 -0.00118 0.00000 0.00000 0.12671 0.00000 0.00000 -0.11375 0.00000 0.00000 0.16519 0.04409 0.00000 0.00000 0.24657 0.00000 0.00000 0.19961 0.50019 -0.17197 0.00000 0.00000 -0.03475 3.15793 -0.04793 -0.02859 0.94470 0.00107 -0.00055 -0.00131 0.05647 0.00171 0.00000 0.00000 0.42372 0.45148 -0.30031 0.00000 0.00000 -0.00618 0.00000 0.00000 -0.23735 0.00000 0.00000 0.19715 0.00000 0.00000 -0.52746 -0.11582 0.00000 0.00000 -0.93997 0.00000 0.00000 -0.84569 -2.46849 0.94065 0.00000 0.00000 -0.13821 -2.03186 0.07258 0.05660 -0.43320 -0.00082 0.00150 0.00324 -0.02712 -0.00335 0.00000 0.00000 0.28380 0.29295 -0.34998 0.00000 0.00000 0.09640 0.00000 0.00000 -0.50132 0.00000 0.00000 1.39476 0.00000 0.00000 -0.31588 -0.23609 0.00000 0.00000 1.01025 0.00000 0.00000 0.93766 4.36873 -2.20194 0.00000 0.00000 0.31948 1.64890 -0.15729 -0.14663 0.34120 0.00009 0.00001 0.00003 0.01253 0.89453 0.00000 0.00000 -0.04858 -0.03621 -0.17748 0.00000 0.00000 -0.06353 0.00000 0.00000 0.18843 0.00000 0.00000 0.00791 0.00000 0.00000 -0.04563 -0.04069 0.00000 0.00000 -0.20769 0.00000 0.00000 0.17442 0.05441 -0.00840 0.00000 0.00000 -0.40326 -0.00670 0.00125 0.00002 0.00034 0.00000 0.00000 0.00000 0.00000 0.00000 0.89451 -0.03366 0.00000 0.00000 0.00000 -0.18565 0.01756 0.00000 0.17210 0.00439 0.00000 0.07588 0.00406 0.00000 0.04676 0.02108 0.00000 0.00000 -0.11551 -0.00907 0.00000 0.25650 -0.01168 0.00000 0.00000 0.00000 -0.05414 -0.40206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03366 0.89451 0.00000 0.00000 0.00000 -0.01756 -0.18565 0.00000 -0.00439 0.17210 0.00000 -0.00406 0.07588 0.00000 -0.02108 0.04676 0.00000 0.00000 0.00907 -0.11551 0.00000 0.01168 0.25650 0.00000 0.00000 0.00000 -0.40206 0.05414 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00024 0.00367 0.22371 0.00000 0.00000 -0.00721 -0.00361 -0.01425 0.00000 0.00000 -0.00342 0.00000 0.00000 0.00359 0.00000 0.00000 0.01144 0.00000 0.00000 0.00711 -0.01982 0.00000 0.00000 -0.05528 0.00000 0.00000 0.03208 0.02614 -0.00430 0.00000 0.00000 1.47997 0.06754 -0.01874 -0.00399 0.00749 0.00000 0.00000 0.00000 0.00000 0.00000 0.22304 -0.00839 0.00000 0.00000 0.00000 -0.01162 0.00110 0.00000 0.00764 0.00020 0.00000 0.00095 0.00005 0.00000 0.00388 0.00175 0.00000 0.00000 -0.02187 -0.00172 0.00000 0.06010 -0.00274 0.00000 0.00000 0.00000 0.19634 1.45818 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00839 0.22304 0.00000 0.00000 0.00000 -0.00110 -0.01162 0.00000 -0.00020 0.00764 0.00000 -0.00005 0.00095 0.00000 -0.00175 0.00388 0.00000 0.00000 0.00172 -0.02187 0.00000 0.00274 0.06010 0.00000 0.00000 0.00000 1.45818 -0.19634 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00019 -0.00050 0.00205 0.03064 0.00000 0.00000 0.11022 0.07850 0.37982 0.00000 0.00000 0.13831 0.00000 0.00000 -0.42184 0.00000 0.00000 -0.08578 0.00000 0.00000 0.08707 0.22864 0.00000 0.00000 0.93947 0.00000 0.00000 -0.78963 -0.39751 0.07282 0.00000 0.00000 -1.27124 -0.14092 0.02570 0.00877 -0.02333 0.00000 0.00000 0.00000 0.00000 0.00000 0.02982 -0.00112 0.00000 0.00000 0.00000 0.40343 -0.03815 0.00000 -0.37182 -0.00949 0.00000 -0.17276 -0.00924 0.00000 -0.14001 -0.06310 0.00000 0.00000 0.46691 0.03667 0.00000 -1.16703 0.05316 0.00000 0.00000 0.00000 -0.16460 -1.22241 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00112 0.02982 0.00000 0.00000 0.00000 0.03815 0.40343 0.00000 0.00949 -0.37182 0.00000 0.00924 -0.17276 0.00000 0.06310 -0.14001 0.00000 0.00000 -0.03667 0.46691 0.00000 -0.05316 -1.16703 0.00000 0.00000 0.00000 -1.22241 0.16460 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00000 0.00125 -0.00686 -0.00692 0.00000 0.00000 0.05418 0.01647 0.24964 0.00000 0.00000 0.15775 0.00000 0.00000 -0.77412 0.00000 0.00000 0.70097 0.00000 0.00000 -0.26747 -0.41517 0.00000 0.00000 -0.97966 0.00000 0.00000 0.91319 1.92222 -0.57569 0.00000 0.00000 0.62801 0.47473 -0.06404 -0.02174 0.09591 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00557 0.00021 0.00000 0.00000 0.00000 0.35589 -0.03365 0.00000 -0.39993 -0.01020 0.00000 -0.24598 -0.01316 0.00000 -0.16820 -0.07581 0.00000 0.00000 -0.28334 -0.02225 0.00000 1.42655 -0.06499 0.00000 0.00000 0.00000 0.06803 0.50523 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00557 0.00000 0.00000 0.00000 0.03365 0.35589 0.00000 0.01020 -0.39993 0.00000 0.01316 -0.24598 0.00000 0.07581 -0.16820 0.00000 0.00000 0.02225 -0.28334 0.00000 0.06499 1.42655 0.00000 0.00000 0.00000 0.50523 -0.06803 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.59300 -0.00018 0.00002 0.00000 0.00000 0.00000 -0.07335 0.09094 0.03445 0.00000 0.00000 -0.08179 0.00000 0.00000 0.02461 0.00000 0.00000 0.05578 0.00000 0.00000 0.04200 0.01160 0.00000 0.00000 -0.01008 0.00000 0.00000 -0.03983 0.05239 0.14590 0.00000 0.00000 -0.00322 -0.00793 -0.02804 -1.76097 0.00129 0.00001 0.44338 -0.00005 0.00013 0.00002 0.00000 0.00000 -0.09443 0.11639 0.04417 0.00000 0.00000 -0.10654 0.00000 0.00000 0.03289 0.00000 0.00000 0.06890 0.00000 0.00000 0.05939 0.01106 0.00000 0.00000 -0.01433 0.00000 0.00000 -0.05601 0.08016 0.23974 0.00000 0.00000 -0.00267 -0.00513 0.01848 1.92745 -0.00382 -0.00005 0.01346 -0.00054 -0.00124 -0.00003 0.00000 0.00000 0.28313 -0.33985 -0.12654 0.00000 0.00000 0.32378 0.00000 0.00000 -0.10932 0.00000 0.00000 -0.08799 0.00000 0.00000 -0.27147 0.09640 0.00000 0.00000 0.05080 0.00000 0.00000 0.24411 -0.54575 -2.25956 0.00000 0.00000 0.01730 0.10066 0.03256 -0.48889 0.01966 0.00019 -0.01153 0.00024 0.00537 -0.00078 0.00000 0.00000 0.14589 -0.15173 -0.10303 0.00000 0.00000 0.42035 0.00000 0.00000 -0.31595 0.00000 0.00000 -2.55270 0.00000 0.00000 -0.57864 -0.45398 0.00000 0.00000 -0.11361 0.00000 0.00000 0.50667 0.12683 5.53583 0.00000 0.00000 0.08221 -0.39900 0.01460 0.68659 -0.08222 -0.00001 -0.00245 0.00066 -0.00021 0.00023 0.00000 0.00000 -0.16783 0.18206 -0.00254 0.00000 0.00000 0.52054 0.00000 0.00000 0.30126 0.00000 0.00000 -0.12883 0.00000 0.00000 0.04952 -0.41226 0.00000 0.00000 -0.33567 0.00000 0.00000 -0.87665 0.44758 -0.25000 0.00000 0.00000 -0.04139 0.01542 -0.05917 0.00915 0.00362 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.00000 0.26307 -0.02488 0.00000 0.47357 0.01208 0.00000 -0.57744 -0.03090 0.00000 -0.12139 -0.05471 0.00000 0.00000 -0.83742 -0.06577 0.00000 -0.33047 0.01505 0.00000 0.00000 0.00000 -0.00169 -0.01257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00000 0.00000 0.00000 0.02488 0.26307 0.00000 -0.01208 0.47357 0.00000 0.03090 -0.57744 0.00000 0.05471 -0.12139 0.00000 0.00000 0.06577 -0.83742 0.00000 -0.01505 -0.33047 0.00000 0.00000 0.00000 -0.01257 0.00169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00335 0.00001 0.00129 0.00069 0.00000 0.00000 0.00800 -0.03418 -0.02240 0.00000 0.00000 0.12815 0.00000 0.00000 0.23802 0.00000 0.00000 0.73150 0.00000 0.00000 0.90417 1.51311 0.00000 0.00000 -0.24573 0.00000 0.00000 0.07210 -0.89206 -1.06682 0.00000 0.00000 -0.06311 -0.08028 0.00551 -0.14565 -0.01672 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00003 0.00000 0.00000 0.00000 0.04093 -0.00387 0.00000 0.16326 0.00417 0.00000 -0.49345 -0.02641 0.00000 -0.10308 -0.04646 0.00000 0.00000 1.36668 0.10734 0.00000 0.85840 -0.03910 0.00000 0.00000 0.00000 0.01061 0.07880 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00081 0.00000 0.00000 0.00000 0.00387 0.04093 0.00000 -0.00417 0.16326 0.00000 0.02641 -0.49345 0.00000 0.04646 -0.10308 0.00000 0.00000 -0.10734 1.36668 0.00000 0.03910 0.85840 0.00000 0.00000 0.00000 0.07880 -0.01061 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.60015 0.00001 -0.00004 0.00000 0.00000 -0.09305 0.03549 -0.06963 0.00000 0.00000 0.05349 0.00000 0.00000 -0.07943 0.00000 0.00000 0.00821 0.00000 0.00000 0.08006 -0.07943 0.00000 0.00000 0.04838 0.00000 0.00000 0.07277 -0.06720 -0.00545 0.00000 0.00000 -0.01474 -0.01623 -1.76067 0.02933 0.00167 0.00001 0.00027 0.43452 0.00022 0.00011 0.00000 0.00000 -0.11722 0.04379 -0.09080 0.00000 0.00000 0.07019 0.00000 0.00000 -0.10372 0.00000 0.00000 0.01204 0.00000 0.00000 0.12767 -0.12828 0.00000 0.00000 0.06920 0.00000 0.00000 0.11401 -0.10056 -0.00376 0.00000 0.00000 -0.00496 -0.00121 1.92126 -0.04310 -0.00529 -0.00005 -0.00093 0.01674 -0.00147 -0.00033 0.00000 0.00000 0.33528 -0.12115 0.28410 0.00000 0.00000 -0.23068 0.00000 0.00000 0.28534 0.00000 0.00000 -0.08469 0.00000 0.00000 -1.02407 1.04630 0.00000 0.00000 -0.38630 0.00000 0.00000 -0.70305 0.84979 -0.11529 0.00000 0.00000 0.03416 0.09913 -0.39032 0.03221 0.02045 0.00025 0.00607 -0.00764 0.00768 0.00398 0.00000 0.00000 0.11782 -0.06923 0.19598 0.00000 0.00000 -0.16459 0.00000 0.00000 1.29226 0.00000 0.00000 1.18703 0.00000 0.00000 2.36580 0.35422 0.00000 0.00000 0.20229 0.00000 0.00000 -0.57003 -3.15416 -2.21288 0.00000 0.00000 -0.38767 -0.49812 0.27294 -0.32671 -0.10219 -0.00001 -0.00076 0.00025 -0.00006 0.00060 0.00000 0.00000 0.02715 -0.33087 -0.32848 0.00000 0.00000 -0.25127 0.00000 0.00000 -0.43738 0.00000 0.00000 0.12815 0.00000 0.00000 0.77829 0.17953 0.00000 0.00000 -0.53272 0.00000 0.00000 -0.78204 0.43177 -0.39392 0.00000 0.00000 -0.09613 0.00927 -0.03714 0.00900 0.00304 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00001 0.00000 0.00000 0.00000 0.40478 -0.03828 0.00000 0.34978 0.00892 0.00000 0.64635 0.03459 0.00000 -0.75768 -0.34149 0.00000 0.00000 0.13486 0.01059 0.00000 0.12391 -0.00564 0.00000 0.00000 0.00000 0.00219 0.01623 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00014 0.00000 0.00000 0.00000 0.03828 0.40478 0.00000 -0.00892 0.34978 0.00000 -0.03459 0.64635 0.00000 0.34149 -0.75768 0.00000 0.00000 -0.01059 0.13486 0.00000 0.00564 0.12391 0.00000 0.00000 0.00000 0.01623 -0.00219 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00425 0.00167 -0.01061 -0.00147 0.00000 0.00000 -0.00857 0.01043 -0.01745 0.00000 0.00000 0.13319 0.00000 0.00000 -0.10782 0.00000 0.00000 2.92317 0.00000 0.00000 -0.74352 -0.47073 0.00000 0.00000 0.68702 0.00000 0.00000 0.22004 2.08973 -2.99703 0.00000 0.00000 0.14362 0.73067 -0.08506 -0.29830 0.15153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00159 -0.00006 0.00000 0.00000 0.00000 0.12699 -0.01201 0.00000 0.09026 0.00230 0.00000 0.51444 0.02753 0.00000 1.19669 0.53936 0.00000 0.00000 -0.68176 -0.05354 0.00000 -0.97982 0.04463 0.00000 0.00000 0.00000 -0.02053 -0.15248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00159 0.00000 0.00000 0.00000 0.01201 0.12699 0.00000 -0.00230 0.09026 0.00000 -0.02753 0.51444 0.00000 -0.53936 1.19669 0.00000 0.00000 0.05354 -0.68176 0.00000 -0.04463 -0.97982 0.00000 0.00000 0.00000 -0.15248 0.02053 0.00000 0.00000 0.00000 0.00000 0.00000 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22394 0.97509 1.00989 1.12241 0.86865 1.77892 1.80357 1.80357 0.22846 0.22671 0.22671 0.62903 0.93990 0.93990 0.46307 0.93067 0.93067 1.16058 0.82949 0.97091 0.74000 1.02036 0.82495 0.82495 0.15037 0.22317 0.22317 1.17461 0.81430 0.80915 0.33133 0.87746 0.83425 0.83425 0.07808 0.21678 0.21678 Mulliken charges: 1 1 2 3 Cl N C 0.154946 0.032053 -0.186999 0.00000 -9.71631283e-01 -1.22827773e-11 6.11127722e-12 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4696 0.0000 0.0000 2.4696 -24.9290 -23.0960 -23.0960 0.0000 0.0000 0.0000 -1.2220 0.6110 0.6110 0.0000 0.0000 0.0000 17.9480 0.0000 0.0000 10.1177 0.0000 0.0000 10.1177 0.0000 0.0000 0.0000 -248.3439 -23.2009 -23.2009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -46.9462 -46.9462 -7.7336 0.0000 0.0000 0.0000 0 -552.6568279 5.237E-10 4.149E-4 -0.9085302,0.4542651,0.4542651,0.,0.,0. C*V [C*(N1C1Cl1)] -0.9716313 0. 0. @ -0.000383470 0.000000000 0.000000000 -0.000623338 0.000000000 0.000000000 0.001006808 0.000000000 0.000000000 61.470400000000005 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3ClN1C2/rB:;s1s2;/rC:;;; Gaussian 09 GINC-KIMIK2200 CBGUSER 000010477 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 2 C*V[C*(NCCl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 61.470400000000005 0 1 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3ClN1C2/rB:;s1s2;/rC:;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22370.inp" -scrdir="/scratch/" chk=000010477-Freq.chk nprocshared=24 mem=100GB #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 000010477 1 2 3 35 14 12 34.9688527 14.0030740 12.0000000 3 2 0 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| 0.001007 0.000415 0.000757 0.000339 0.000450 0.000300 0.001800 0.001200 NO NO YES YES -4.595938e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 71.9868536035 38 84 38 15 15 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 3 3 3 1.00e+00 60 F 0 0 0 61.470400000000005 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3ClN1C2/rB:;s1s2;/rC:;;; 0.000000 2.899628 0.000000 1.702529 1.197099 0.000000 CClN C*V 4 C2V 4 C1 1 0 0 0 61.470400000000005 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3ClN1C2/rB:;s1s2;/rC:;;; 0.0000000 5.5279404 5.5279404 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= 253 NPrTT= 1238 LenC2= 248 LenP2D= 994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 38 RedAO= T EigKep= 2.33D-02 NBF= 22 0 8 8 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 22 0 8 8 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= 37 37 37 37 37 MxSgAt= 3 MxSgA2= 3. 1 = 1.15D-01 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI) (PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) Closed 1 0 1 -552.518291621647 -552.463211151866 0.055080469781 -552.642516023858 -0.179304871992 -552.646066516965 -0.003550493108 -552.656627952344 -0.010561435379 -552.656802900649 -0.000174948304 -552.656812306598 -0.000009405950 -552.656814816262 -0.000002509664 -552.656815293270 -0.000000477008 -552.656827840919 -0.000012547648 -552.656827877878 -0.000000036959 -552.656827861736 0.000000016142 -552.656827879029 -0.000000017293 -552.656827879194 -0.000000000165 -552.656827879207 -0.000000000014 -552.656827879208 -0.000000000001 -552.656827879 16 5.509549689284e+02 -1.452922074436e+03 2.773234240251e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=1162405. IVT= 24166 IEndB= 24166 NGot= 13421772800 MDV= 13421659616 LenX= 13421659616 LenY= 13421657731 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 3. Will process 4 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 13421772728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=1137898. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 2.87D-15 8.33D-09 XBig12= 9.03D+01 5.67D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.87D-15 8.33D-09 XBig12= 8.64D+01 5.41D+00. 9 vectors produced by pass 2 Test12= 2.87D-15 8.33D-09 XBig12= 6.36D-01 4.13D-01. 9 vectors produced by pass 3 Test12= 2.87D-15 8.33D-09 XBig12= 2.04D-03 1.85D-02. 9 vectors produced by pass 4 Test12= 2.87D-15 8.33D-09 XBig12= 5.05D-07 2.08D-04. 3 vectors produced by pass 5 Test12= 2.87D-15 8.33D-09 XBig12= 2.09D-09 1.57D-05. 1 vectors produced by pass 6 Test12= 2.87D-15 8.33D-09 XBig12= 1.39D-12 4.12D-07. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 49 with 9 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 20.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 10.314 0.000 10.314 0.000 0.000 41.888 13.551 0.000 13.551 0.000 0.000 104.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT38.100S 2017-04-17T01:08:10.000+02:00 -100.79657 -14.05664 -10.01270 -9.27460 -7.10192 -7.08554 -7.08554 -0.89175 -0.84618 -0.52885 -0.39503 -0.39503 -0.34167 -0.30678 -0.30678 -0.08242 -0.03859 -0.03859 0.22793 0.26457 0.26457 0.35432 0.43895 0.52452 0.52452 0.54714 0.65400 0.65400 0.74483 0.92198 1.25803 5.79784 5.79784 5.81738 8.62904 22.31589 31.41797 217.51665 1-SG. Mulliken charges: 1 1 2 3 Cl N C 0.154946 0.032053 -0.186999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 Cl N C 0.154946 0.032053 -0.186999 0.00000 1-SG. 0.00000000e+00 0.00000000e+00 9.71631601e-01 1.03139939e+01 -2.63551329e-11 1.03139939e+01 -2.44043522e-11 -2.36104380e-10 4.18876140e+01 -0.0033 -0.0033 0.0015 12.1657 12.1657 374.6809 374.6809 654.1732 2146.2096 1 2 3 4 PI|PI|SG|SG 374.6804 374.6804 654.1732 2146.2096 12.7604 12.7604 17.9735 12.7384 1.0554 1.0554 4.5318 34.5708 0.1739 0.1739 9.7962 33.3465 17 7 6 0.12 -0.01 0.00 0.44 -0.05 0.00 -0.88 0.11 0.00 0.01 0.12 0.00 0.05 0.44 0.00 -0.11 -0.88 0.00 0.00 0.00 0.47 0.00 0.00 -0.70 0.00 0.00 -0.54 0.00 0.00 0.04 0.00 0.00 0.59 0.00 0.00 -0.80 298.150 1.00000 1 2 3 17 7 6 34.96885 14.00307 12.00000 60.97193 0.00000 326.47624 326.47624 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 21232.2 539.08 539.08 941.21 3087.91 0.008087 0.011250 0.012194 -0.014735 -552.648741 -552.645578 -552.644634 -552.671563 7.059 8.942 56.677 0.000 0.000 0.000 0.889 2.981 38.243 0.592 1.987 15.946 5.578 3.974 2.487 1 0.746 1.524 1.061 2 0.746 1.524 1.061 0.599229e+07 6.777593 15.605984 0.314272e+11 10.497306 24.170939 0.284933e-03 -3.545257 -8.163255 1 0.484346e+00 -0.314844 -0.724955 2 0.484346e+00 -0.314844 -0.724955 0.149436e+01 0.174456 0.401700 1 0.119613e+01 0.077777 0.179088 2 0.119613e+01 0.077777 0.179088 0.100000e+01 0.000000 0.000000 0.187133e+08 7.272150 16.744744 0.112383e+04 3.050699 7.024495 000010477 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 2.4696 2.4696 -23.0960 -23.0960 -27.4825 0.0000 0.0000 0.0000 1.4622 1.4622 -2.9243 0.0000 0.0000 0.0000 0.0000 0.0000 22.6945 0.0000 0.0000 1.8221 0.0000 0.0000 1.8221 0.0000 -23.2009 -23.2009 -252.5692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -7.7336 -42.6577 -42.6577 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI) 0 1-SG -552.6568279 2.175E-9 4.151E-4 0.0080869 0.0112498 C*V [C*(N1C1Cl1)] -0.9716316 0. 0. -0.4551663 0. 0. 0. 0.1804196 0. 0. 0. 0.1804196 -0.1978385 0. 0. 0. -0.1728441 0. 0. 0. -0.1728441 0.6530048 0. 0. 0. -0.0075755 0. 0. 0. -0.0075755 41.887614|0.|10.3139939|0.|0.|10.3139939 0.26411230 0. 0.00802582 0. 0. 0.00802582 0.00897886 0. 0. 1.03040709 0. 0.01133207 0. 0. 0.01635764 0. 0. 0.01133207 0. 0. 0.01635764 -0.27309115 0. 0. -1.03938595 0. 0. 1.31247710 0. -0.01935789 0. 0. -0.02768970 0. 0. 0.04704759 0. 0. -0.01935789 0. 0. -0.02768970 0. 0. 0.04704759 0.00038359 0. 0. 0.00062376 0. 0. -0.00100735 0. 0. -0.000383589 0.000000000 0.000000000 -0.000623757 0.000000000 0.000000000 0.001007346 0.000000000 0.000000000 61.470400000000005 AuxInfo=1/0/N:3,1,2/CRV:1.2,3.1/rA:3ClN1C2/rB:;s1s2;/rC:;;;