Gaussian 09 GINC-KIMIK2021 CBGUSER 000164855 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 235.4830255999999 0 1 AuxInfo=1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9/E:(3,4)(6,7)(8,9,10,11,12,13)/rA:14ClFFFFFFFFCCCCH/rB:;;;;;;;;;s1s2s3s10;s4s5s6s10;s7s8s9s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7016.inp" -scrdir="/scratch/" chk=000164855.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 19 19 19 19 19 19 19 12 12 12 12 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 1 1 1 1 1 1 1 1 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 11 12 13 14 1.7726 1.3608 1.3608 1.3491 1.3514 1.353 1.3491 1.3532 1.3516 1.5367 1.5267 1.5266 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 13 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 14 13 14 14 2 3 10 3 10 10 5 6 10 6 10 10 8 9 10 9 10 10 112.8434 112.8436 106.5838 110.8274 106.7261 106.5242 108.756 108.7638 115.2414 105.679 108.9807 108.9936 107.7658 107.3787 112.4382 107.0762 111.1536 110.7875 107.3786 107.7707 112.4305 107.0759 110.7898 111.1548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 14 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 -57.444 -179.9967 65.1289 69.1474 -53.4053 -168.2797 -174.2709 63.1764 -51.698 -56.4652 -177.3798 63.6946 175.8761 54.9614 -63.9641 60.2773 -60.6373 -179.5629 176.4668 56.3106 -62.6168 -55.8746 -176.0307 65.0418 59.8497 -60.3065 -179.2339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 3570 NPrTT= 18803 LenC2= 3250 LenP2D= 11216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.83D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00449 0.00713 0.03675 0.05135 0.05317 0.07922 0.08340 0.08530 0.08897 0.09201 0.09524 0.17487 0.20087 0.22173 0.23115 0.24378 0.25030 0.25207 0.25890 0.26466 0.27523 0.28139 0.28676 0.33378 0.34034 0.34370 0.36502 0.44675 0.49761 0.52960 0.53373 0.54465 0.54543 0.54961 0.55334 RFO step: Lambda=-6.68162022D-07. 1 2 3 0.00247187 0.00000374 0.00000000 0.00000376 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.48397 2.67212 2.67352 2.65401 2.66077 2.65252 2.65966 2.65801 2.64757 2.93935 2.93345 2.93596 2.08999 1.98439 1.97257 1.84002 1.95694 1.84819 1.84732 1.89117 1.89485 2.01882 1.85176 1.90679 1.89334 1.86287 1.87732 1.94937 1.88065 1.91792 1.97115 1.86203 1.87612 1.93783 1.88106 1.92421 1.97781 -0.86413 -3.00293 1.26895 1.39256 -0.74624 -2.75754 -2.88091 1.26347 -0.74783 -0.63822 -2.70221 1.48056 -2.90279 1.31641 -0.78401 1.37375 -0.69024 -2.79066 -2.93270 1.29072 -0.81922 -0.66203 -2.72179 1.45145 1.34515 -0.71461 -2.82455 -0.00018 -0.00014 -0.00006 0.00008 -0.00013 -0.00015 -0.00033 -0.00001 0.00006 -0.00010 -0.00010 -0.00011 0.00005 -0.00001 -0.00008 0.00004 0.00006 -0.00001 0.00000 -0.00003 0.00006 -0.00002 0.00004 0.00000 -0.00005 -0.00006 -0.00004 -0.00002 -0.00009 0.00009 0.00009 0.00001 0.00005 0.00007 0.00002 -0.00001 -0.00014 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00006 0.00005 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00006 0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00005 0.00000 -0.00007 -0.00005 -0.00010 -0.00006 -0.00006 0.00010 -0.00012 -0.00016 -0.00040 -0.00006 -0.00035 -0.00010 0.00032 -0.00038 -0.00002 0.00044 -0.00025 -0.00017 -0.00005 0.00022 -0.00006 0.00017 -0.00022 -0.00003 -0.00026 -0.00002 0.00014 0.00002 -0.00012 0.00020 0.00020 0.00024 0.00009 -0.00024 -0.00031 0.00003 -0.00053 -0.00024 -0.00031 0.00004 0.00032 0.00025 -0.00037 -0.00009 -0.00016 0.00188 0.00220 0.00211 0.00174 0.00206 0.00197 0.00186 0.00218 0.00209 0.00303 0.00292 0.00343 0.00354 0.00342 0.00393 0.00336 0.00325 0.00376 -0.00063 -0.00019 -0.00012 0.00020 -0.00020 -0.00022 -0.00079 0.00017 0.00025 0.00012 -0.00047 -0.00003 0.00023 -0.00011 -0.00022 0.00018 -0.00028 0.00049 0.00005 -0.00019 0.00001 0.00020 -0.00008 -0.00005 0.00010 0.00004 -0.00014 -0.00006 -0.00026 0.00028 0.00013 0.00005 -0.00016 0.00052 0.00010 0.00000 -0.00048 0.00062 0.00078 0.00085 -0.00008 0.00008 0.00015 -0.00002 0.00014 0.00021 0.00075 0.00056 0.00061 0.00141 0.00122 0.00127 0.00121 0.00102 0.00107 0.00050 0.00012 0.00033 -0.00010 -0.00048 -0.00028 0.00037 -0.00001 0.00019 -0.00062 -0.00027 -0.00017 0.00011 -0.00026 -0.00028 -0.00069 0.00005 0.00009 -0.00029 -0.00052 -0.00038 0.00014 0.00021 -0.00061 0.00015 0.00016 0.00023 -0.00011 -0.00024 0.00023 0.00013 0.00009 -0.00027 0.00007 -0.00022 -0.00016 0.00008 -0.00024 0.00016 0.00033 0.00025 0.00008 0.00060 -0.00014 -0.00031 -0.00045 0.00010 0.00053 0.00054 -0.00004 0.00040 0.00040 -0.00039 0.00005 0.00006 0.00263 0.00276 0.00272 0.00315 0.00328 0.00325 0.00307 0.00319 0.00316 0.00354 0.00305 0.00376 0.00344 0.00294 0.00366 0.00373 0.00324 0.00395 3.48335 2.67185 2.67335 2.65412 2.66051 2.65224 2.65897 2.65806 2.64766 2.93907 2.93293 2.93558 2.09012 1.98460 1.97196 1.84018 1.95710 1.84842 1.84721 1.89093 1.89508 2.01896 1.85185 1.90652 1.89341 1.86265 1.87716 1.94945 1.88041 1.91808 1.97148 1.86228 1.87620 1.93843 1.88092 1.92390 1.97736 -0.86403 -3.00240 1.26949 1.39252 -0.74584 -2.75714 -2.88130 1.26352 -0.74778 -0.63559 -2.69945 1.48328 -2.89963 1.31969 -0.78076 1.37682 -0.68705 -2.78750 -2.92916 1.29377 -0.81546 -0.65859 -2.71885 1.45511 1.34888 -0.71137 -2.82060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000074 0.009518 0.002472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.106857e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 11 12 13 14 1.8436 1.414 1.4148 1.4044 1.408 1.4037 1.4074 1.4066 1.401 1.5554 1.5523 1.5536 1.106 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 11 11 11 12 12 13 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 14 13 14 14 2 3 10 3 10 10 5 6 10 6 10 10 8 9 10 9 10 10 113.6974 113.0198 105.4256 112.1242 105.8933 105.8436 108.3561 108.5668 115.67 106.0983 109.251 108.4806 106.7347 107.5627 111.6909 107.7533 109.8888 112.9384 106.6865 107.4939 111.0294 107.7768 110.249 113.3204 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 12 12 13 13 13 14 14 14 11 11 11 13 13 13 14 14 14 11 11 11 12 12 12 14 14 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 7 8 9 7 8 9 7 8 -49.511 -172.0553 72.7054 79.788 -42.7563 -157.9956 -165.0641 72.3916 -42.8478 -36.5672 -154.825 84.8298 -166.3175 75.4247 -44.9205 78.7099 -39.5478 -159.893 -168.0315 73.9529 -46.9378 -37.9315 -155.9472 83.1622 77.0713 -40.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.4830255999999 AuxInfo=1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9/E:(3,4)(6,7)(8,9,10,11,12,13)/rA:14ClFFFFFFFFCCCCH/rB:;;;;;;;;;s1s2s3s10;s4s5s6s10;s7s8s9s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.558358 0.000000 2.558425 2.168968 0.000000 3.657083 4.177565 2.677606 0.000000 4.491611 4.735882 4.158815 2.181476 0.000000 2.833070 4.190497 3.556869 2.177350 2.174998 0.000000 4.590954 4.082917 4.739027 4.113243 2.531142 3.404451 0.000000 3.846357 2.509065 4.064892 4.755570 4.081114 4.179567 2.177557 0.000000 2.979845 3.364559 4.246370 4.197965 3.396421 2.693571 2.181710 2.175313 0.000000 2.797641 2.360873 2.361006 2.392286 2.376168 2.372233 2.392152 2.372389 2.376268 0.000000 1.772593 1.360835 1.360764 2.927353 3.738608 2.965775 3.747663 2.897718 2.961351 1.536722 0.000000 3.232238 3.724492 2.954484 1.349065 1.351402 1.352970 2.876262 3.706695 2.940490 1.526697 2.552235 0.000000 3.356929 2.844622 3.714349 3.717423 2.845808 2.924436 1.349099 1.353194 1.351575 1.526632 2.552183 2.513720 0.000000 3.718261 2.607159 2.518305 2.630256 2.612409 3.280277 2.623714 2.601443 3.280635 1.097769 2.128283 2.121456 2.118729 0.000000 0.8234413 0.7370135 0.5452461 -24.34242 -24.34242 -24.34141 -24.34121 -10.20223 -10.20179 -10.17200 -10.02464 -9.23460 -7.06107 -7.04595 -7.04548 -1.27667 -1.26967 -1.23803 -1.18076 -1.17836 -1.17547 -1.17310 -1.16634 -0.86945 -0.82660 -0.69117 -0.68007 -0.63620 -0.59586 -0.59297 -0.59144 -0.56971 -0.56060 -0.55357 -0.54752 -0.53329 -0.48893 -0.45164 -0.44394 -0.43842 -0.43598 -0.42914 -0.41850 -0.41327 -0.40652 -0.40361 -0.39748 -0.39633 -0.38856 -0.38506 -0.37839 -0.37736 -0.36654 -0.32030 -0.31722 -0.05690 -0.01249 0.00130 0.01070 0.03864 0.04717 0.06568 0.07955 0.08399 0.10614 0.15917 0.17020 0.17115 0.22358 0.22671 0.23658 0.27553 0.28419 0.28803 0.29683 0.30151 0.37240 0.39307 0.40660 0.40965 0.42100 0.55640 0.60007 0.61537 0.65013 0.68135 0.72499 0.73591 0.74897 0.76609 0.77166 0.80075 0.81887 0.84093 0.85151 0.87082 0.87960 0.91433 0.92640 0.93042 0.96464 1.00793 1.03052 1.03876 1.09364 1.09661 1.11002 1.11195 1.15027 1.15480 1.16932 1.20896 1.21456 1.76295 1.81903 1.85814 1.89076 1.92207 1.98572 2.12256 2.13606 5.85022 5.86409 5.88299 8.69231 22.16074 22.30665 22.34487 22.52028 52.86383 52.88905 52.92329 52.92972 52.95247 52.95978 53.01481 53.02129 217.58939 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S 0.74387 1.22396 0.97489 1.01008 1.10654 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0.82131 0.19816 0.78027 0.84832 0.74531 0.07740 0.08516 0.06524 0.50107 0.13593 0.0862 0.0937 1.1669 1.1738 -82.4446 -82.7220 -75.1573 0.1617 -1.7010 -0.1279 -2.3366 -2.6140 4.9506 0.1617 -1.7010 -0.1279 -39.4774 -1.0706 34.4453 -15.2531 -0.6570 4.3125 -11.1525 -0.6099 6.9186 -0.4106 -988.9383 -808.6274 -397.4051 -2.9198 60.6456 -3.0213 3.3404 50.9735 1.3836 -299.0829 -229.0821 -206.1954 -0.0589 20.4814 -0.7674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.4830255999999 AuxInfo=1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9/E:(3,4)(6,7)(8,9,10,11,12,13)/rA:14ClFFFFFFFFCCCCH/rB:;;;;;;;;;s1s2s3s10;s4s5s6s10;s7s8s9s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.653379 0.000000 2.657362 2.260630 0.000000 3.265071 4.214823 2.731009 0.000000 4.651981 4.831020 4.101455 2.256939 0.000000 3.216893 4.433934 4.071382 2.265483 2.271129 0.000000 4.681313 4.199431 4.846121 4.185415 2.737347 2.921672 0.000000 4.397860 2.717156 4.162409 4.866360 4.135913 4.271930 2.257459 0.000000 3.171410 3.043045 4.313676 4.371015 4.069720 2.983886 2.264786 2.268174 0.000000 2.881468 2.422640 2.411648 2.448202 2.424731 2.465430 2.442136 2.429997 2.469839 0.000000 1.843636 1.414023 1.414764 2.831478 3.775154 3.284923 3.816724 3.124432 2.927293 1.555440 0.000000 3.253098 3.815766 3.097113 1.404443 1.408019 1.403653 2.792989 3.763792 3.245665 1.552315 2.601903 0.000000 3.568559 2.817147 3.771292 3.805443 3.116278 2.883440 1.407432 1.406559 1.401033 1.553646 2.592918 2.576839 0.000000 3.786090 2.724097 2.473977 2.815682 2.482129 3.339995 2.793741 2.497841 3.346301 1.105973 2.134879 2.138492 2.138976 0.000000 0.7715384 0.6909024 0.5114157 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= 138 138 138 138 138 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 3570 NPrTT= 18803 LenC2= 3202 LenP2D= 10998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.65D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1410.57463349283 -1410.57458872527 0.000044767563 -1410.81645327072 -0.241864545450 -1410.82029356148 -0.003840290761 -1410.82455254843 -0.004258986950 -1410.82461386097 -0.000061312538 -1410.82462857766 -0.000014716691 -1410.82478271613 -0.000154138467 -1410.82478301128 -0.000000295152 -1410.82478316169 -0.000000150413 -1410.82478328072 -0.000000119029 -1410.82478328362 -0.000000002898 -1410.82478328375 -0.000000000131 -1410.82478328377 -0.000000000013 -1410.82478328375 0.000000000016 -1410.82478328 15 1.407103990942e+03 -5.664893710774e+03 1.689533068142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39071252e-02 3.68447625e-02 4.59077691e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 9 9 9 9 9 9 9 9 6 6 6 6 1 0.011977151 0.001661152 -0.034208219 0.018208590 -0.038862824 0.014082486 0.020703628 0.034903907 0.022767629 0.022970978 0.036530426 0.020362481 -0.043949566 0.004226605 0.018467930 -0.004238704 0.007319851 -0.048020563 -0.043799484 0.001070660 0.016860764 0.015197912 -0.039684396 0.019492323 -0.003161765 -0.004528599 -0.049186799 -0.001296160 0.002574257 0.009848410 -0.025777289 0.001083566 -0.003736726 0.012583237 -0.024857690 0.002663485 0.019393085 0.018879828 0.005218566 0.001188386 -0.000316741 0.005388233 0.049186799 0.022711799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.85184616589 -1410.85187569640 -0.000029530511 -1410.85187377180 0.000001924603 -1410.85187741144 -0.000003639638 -1410.85187743668 -0.000000025238 -1410.85187744580 -0.000000009125 -1410.85187744626 -0.000000000457 -1410.85187744627 -0.000000000007 -1410.85187744628 -0.000000000019 -1410.85187745 9 1.405747153725e+03 -5.588816303851e+03 1.652495896353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.761108 -24.349198 -24.348496 -24.348376 -24.347639 -24.346659 -24.346533 -24.346323 -24.344905 -10.209338 -10.209087 -10.181130 -10.043182 -9.240039 -7.066969 -7.051455 -7.051280 -1.242244 -1.236504 -1.209799 -1.161868 -1.161589 -1.158882 -1.158113 -1.152207 -0.860170 -0.819357 -0.694374 -0.682958 -0.628180 -0.584111 -0.581337 -0.579502 -0.559654 -0.549996 -0.540812 -0.534912 -0.524396 -0.479180 -0.439123 -0.435555 -0.430867 -0.429992 -0.425762 -0.414741 -0.407508 -0.405119 -0.401774 -0.398212 -0.396096 -0.387453 -0.385031 -0.383664 -0.382549 -0.371005 -0.324392 -0.322667 -0.095238 -0.046886 -0.036966 -0.027297 -0.003267 -0.002062 0.009232 0.016034 0.028623 0.092148 0.133554 0.138973 0.144649 0.219849 0.225415 0.236341 0.262241 0.281362 0.282650 0.289947 0.293466 0.369660 0.381092 0.395400 0.400159 0.408231 0.560068 0.600628 0.642859 0.657715 0.693228 0.725056 0.735959 0.740339 0.748295 0.762666 0.786784 0.812450 0.832740 0.843514 0.861905 0.875959 0.909335 0.936838 0.944665 0.963653 0.991057 1.005024 1.013912 1.023638 1.053049 1.068244 1.087192 1.122411 1.159459 1.168660 1.178810 1.245285 1.752630 1.797605 1.821783 1.854181 1.871615 1.958272 2.098083 2.194511 5.839054 5.857021 5.860594 8.653060 22.142530 22.298353 22.331292 22.501603 52.859031 52.881786 52.895511 52.902812 52.912999 52.945644 52.989144 53.036600 217.541343 137.016784 37.166166 37.166322 37.166315 37.166211 37.166311 37.166277 37.166554 37.166680 15.965824 15.966099 15.964636 15.953490 21.397969 20.477548 20.498134 20.498321 3.234108 3.315650 3.413404 3.847631 3.844822 3.870254 3.866680 3.904985 2.240809 2.510970 2.804735 2.751962 2.797525 2.285916 2.305508 2.494518 2.814009 2.808734 2.498296 2.666762 2.448728 2.176232 3.024778 3.090071 3.133867 3.143158 3.068670 3.189218 3.304647 3.224666 3.289316 3.439547 3.089806 3.499239 3.506372 3.548795 3.128281 3.079577 2.536955 2.604736 3.103859 3.167878 3.187602 3.057199 3.479507 3.533559 3.941565 4.170506 3.566671 2.087644 2.949475 2.600322 2.601778 1.930863 1.910959 2.058579 1.869426 1.847537 1.872524 1.993737 2.103551 1.821106 1.865201 2.308791 2.082580 2.087457 3.203131 3.168000 3.059751 3.227436 3.093248 3.149753 3.127769 3.159338 3.297011 3.313990 3.248492 3.306656 3.217139 3.329120 3.338765 3.263792 3.544674 3.423770 3.430061 3.312514 3.440679 3.485344 3.400240 3.507659 3.532210 3.492419 3.506832 3.415341 3.604842 3.525835 3.604843 3.377681 6.331814 6.366652 6.386390 6.393899 6.434192 6.432724 6.453687 6.584914 16.511168 16.559461 16.509161 34.810606 57.394691 57.388482 57.390068 57.390092 135.441742 135.439113 135.437803 135.436084 135.434367 135.435870 135.435462 135.427615 561.799879 1.405747153725D+03 PT743.600S 2017-09-11T23:53:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F F F F F F F C C C C H 0.140502 -0.087759 -0.089042 -0.110119 -0.113818 -0.109839 -0.110921 -0.114006 -0.109272 -0.431032 -0.005423 0.387482 0.390246 0.363002 0.00000 -24.34666 -24.34653 -24.34632 -24.34491 -10.20934 -10.20909 -10.18113 -10.04318 -9.24004 -7.06697 -7.05146 -7.05128 -1.24224 -1.23650 -1.20980 -1.16187 -1.16159 -1.15888 -1.15811 -1.15221 -0.86017 -0.81936 -0.69437 -0.68296 -0.62818 -0.58411 -0.58134 -0.57950 -0.55965 -0.55000 -0.54081 -0.53491 -0.52440 -0.47918 -0.43912 -0.43555 -0.43087 -0.42999 -0.42576 -0.41474 -0.40751 -0.40512 -0.40177 -0.39821 -0.39610 -0.38745 -0.38503 -0.38366 -0.38255 -0.37100 -0.32439 -0.32267 -0.09524 -0.04689 -0.03697 -0.02730 -0.00327 -0.00206 0.00923 0.01603 0.02862 0.09215 0.13355 0.13897 0.14465 0.21985 0.22542 0.23634 0.26224 0.28136 0.28265 0.28995 0.29347 0.36966 0.38109 0.39540 0.40016 0.40823 0.56007 0.60063 0.64286 0.65772 0.69323 0.72506 0.73596 0.74034 0.74829 0.76267 0.78678 0.81245 0.83274 0.84351 0.86190 0.87596 0.90933 0.93684 0.94467 0.96365 0.99106 1.00502 1.01391 1.02364 1.05305 1.06824 1.08719 1.12241 1.15946 1.16866 1.17881 1.24529 1.75263 1.79760 1.82178 1.85418 1.87161 1.95827 2.09808 2.19451 5.83905 5.85702 5.86059 8.65306 22.14253 22.29835 22.33129 22.50160 52.85903 52.88179 52.89551 52.90281 52.91300 52.94564 52.98914 53.03660 217.54134 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 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F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S 0.74389 1.22394 0.97519 1.01026 1.10809 0.89262 1.80201 1.80181 1.78259 0.22687 0.22686 0.22883 0.91937 0.91678 0.66724 0.91911 0.91492 0.53607 1.13105 0.86120 1.03367 0.91251 1.37268 1.13227 1.39671 0.46291 0.33692 0.47015 1.13105 0.86121 1.03293 0.91399 1.33734 1.29273 1.27165 0.44059 0.42487 0.40527 1.13105 0.86119 1.03480 0.90850 1.30216 1.19851 1.40586 0.43031 0.36710 0.49069 1.13105 0.86120 1.03390 0.91105 1.19743 1.40706 1.30150 0.37207 0.48407 0.43704 1.13105 0.86120 1.03474 0.90866 1.37940 1.41766 1.10886 0.47226 0.49133 0.32116 1.13105 0.86119 1.03464 0.90927 1.08370 1.41288 1.40939 0.30965 0.48960 0.49332 1.13104 0.86120 1.03408 0.91053 1.39994 1.20486 1.30158 0.48347 0.37070 0.43655 1.13105 0.86120 1.03501 0.90767 1.39908 1.39375 1.11348 0.48621 0.47608 0.32201 1.17422 0.81405 0.73293 0.61471 0.85079 0.84892 0.97233 0.02446 0.06795 0.23239 1.17485 0.81384 0.78188 0.55996 0.85583 0.68517 0.77992 0.10576 0.09414 0.08939 1.17486 0.81390 0.81907 0.26772 0.74156 0.83287 0.71232 0.07534 0.08762 0.06661 1.17486 0.81391 0.81967 0.26367 0.74893 0.82123 0.71664 0.07848 0.08362 0.06344 0.49480 0.15026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F F F F F F F C C C C H 0.103566 -0.110069 -0.111634 -0.130159 -0.136361 -0.126303 -0.134692 -0.133957 -0.125537 -0.332760 0.059270 0.408138 0.415552 0.354946 0.00000 1.00199952e-01 5.39522897e-02 4.01628372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2547 0.1371 1.0208 1.0610 -83.0436 -83.5429 -75.6479 0.4226 -1.8093 -0.5817 -2.2988 -2.7981 5.0969 0.4226 -1.8093 -0.5817 -41.7022 -8.3652 32.8267 -15.3068 -3.2570 4.0999 -11.3115 -1.8535 6.8717 -1.0003 -1048.5254 -868.1650 -418.2946 -17.2894 59.7082 -19.5378 14.1826 53.5168 7.2366 -319.3722 -242.1710 -219.3561 -0.2469 22.4509 -2.7334 0 -1410.8518774 4.8E-9 1.131E-4 -1.7090885,-2.0803245,3.789413,0.3141592,-1.3451372,-0.432477 C01 [X(C4H1Cl1F8)] 0.1002 0.0539523 0.4016284 @ -0.000047574 -0.000104317 0.000162762 -0.000068189 0.000104994 -0.000051758 -0.000062605 -0.000042910 -0.000005244 0.000050390 0.000067469 0.000006603 0.000113405 0.000058470 -0.000093291 0.000006526 0.000049905 0.000158674 0.000313152 -0.000038819 -0.000051938 0.000006065 0.000007734 -0.000017090 0.000101260 0.000004013 -0.000045904 0.000042701 0.000057795 -0.000055940 0.000064794 -0.000011499 -0.000106291 -0.000093765 -0.000247234 -0.000077556 -0.000396527 0.000140740 0.000129280 -0.000029634 -0.000046342 0.000047694 235.4830255999999 AuxInfo=1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9/E:(3,4)(6,7)(8,9,10,11,12,13)/rA:14ClFFFFFFFFCCCCH/rB:;;;;;;;;;s1s2s3s10;s4s5s6s10;s7s8s9s10;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000164855 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4HClF8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.4830255999999 0 1 AuxInfo=1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9/E:(3,4)(6,7)(8,9,10,11,12,13)/rA:14ClFFFFFFFFCCCCH/rB:;;;;;;;;;s1s2s3s10;s4s5s6s10;s7s8s9s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7569.inp" -scrdir="/scratch/" chk=000164855-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 000164855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 19 19 19 19 19 19 19 12 12 12 12 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 1 1 1 1 1 1 1 1 0 0 0 0 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 (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| 0.000393 0.000138 0.040618 0.012256 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.332458e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.7214321187 140 328 140 57 57 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.4830255999999 AuxInfo=1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9/E:(3,4)(6,7)(8,9,10,11,12,13)/rA:14ClFFFFFFFFCCCCH/rB:;;;;;;;;;s1s2s3s10;s4s5s6s10;s7s8s9s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.653379 0.000000 2.657363 2.260630 0.000000 3.265071 4.214822 2.731008 0.000000 4.651980 4.831019 4.101456 2.256939 0.000000 3.216893 4.433933 4.071381 2.265483 2.271128 0.000000 4.681312 4.199431 4.846121 4.185415 2.737346 2.921672 0.000000 4.397860 2.717156 4.162409 4.866359 4.135913 4.271930 2.257459 0.000000 3.171410 3.043045 4.313676 4.371015 4.069720 2.983886 2.264786 2.268174 0.000000 2.881468 2.422639 2.411647 2.448202 2.424732 2.465430 2.442136 2.429997 2.469839 0.000000 1.843637 1.414022 1.414765 2.831478 3.775154 3.284923 3.816724 3.124431 2.927292 1.555439 0.000000 3.253098 3.815765 3.097113 1.404444 1.408019 1.403652 2.792988 3.763791 3.245664 1.552314 2.601903 0.000000 3.568559 2.817147 3.771292 3.805443 3.116278 2.883440 1.407432 1.406559 1.401033 1.553646 2.592918 2.576838 0.000000 3.786091 2.724097 2.473978 2.815682 2.482130 3.339995 2.793740 2.497841 3.346300 1.105973 2.134879 2.138492 2.138976 0.000000 C4HClF8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.4830255999999 AuxInfo=1/0/N:10,11,12,13,1,2,3,4,5,6,7,8,9/E:(3,4)(6,7)(8,9,10,11,12,13)/rA:14ClFFFFFFFFCCCCH/rB:;;;;;;;;;s1s2s3s10;s4s5s6s10;s7s8s9s10;s10;/rC:;;;;;;;;;;;;;; 0.7715385 0.6909024 0.5114158 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= 3570 NPrTT= 18803 LenC2= 3202 LenP2D= 10998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.65D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1410.56617270493 -1410.49834637359 0.067826331339 -1410.84028598222 -0.341939608638 -1410.84574596499 -0.005459982769 -1410.85155147464 -0.005805509650 -1410.85173593095 -0.000184456306 -1410.85176437580 -0.000028444853 -1410.85185580331 -0.000091427508 -1410.85185543859 0.000000364718 -1410.85185630904 -0.000000870452 -1410.85185634781 -0.000000038771 -1410.85185635501 -0.000000007200 -1410.85185635580 -0.000000000786 -1410.85185635583 -0.000000000033 -1410.85185635583 0.000000000003 -1410.85185636 15 1.405747321299e+03 -5.588816468385e+03 1.652495858611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194207. IVT= 79282 IEndB= 79282 NGot= 939524096 MDV= 890731430 LenX= 890731430 LenY= 890711389 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= 9870 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50119491. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.05D-14 2.22D-09 XBig12= 6.55D+01 3.01D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.05D-14 2.22D-09 XBig12= 2.09D+01 7.83D-01. 42 vectors produced by pass 2 Test12= 1.05D-14 2.22D-09 XBig12= 2.09D-01 1.01D-01. 42 vectors produced by pass 3 Test12= 1.05D-14 2.22D-09 XBig12= 4.83D-04 2.81D-03. 42 vectors produced by pass 4 Test12= 1.05D-14 2.22D-09 XBig12= 1.92D-07 4.69D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 2.22D-09 XBig12= 2.51D-11 4.91D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 2.22D-09 XBig12= 3.62D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 227 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.894 -0.775 51.819 -5.523 2.018 58.171 86.818 -2.291 82.816 -12.406 5.322 111.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.500S 2017-09-11T23:55:05.000+02:00 -100.76111 -24.34918 -24.34850 -24.34838 -24.34763 -24.34665 -24.34654 -24.34636 -24.34491 -10.20933 -10.20908 -10.18113 -10.04318 -9.24004 -7.06697 -7.05146 -7.05128 -1.24224 -1.23650 -1.20981 -1.16187 -1.16159 -1.15888 -1.15811 -1.15221 -0.86017 -0.81936 -0.69437 -0.68296 -0.62818 -0.58411 -0.58133 -0.57950 -0.55965 -0.55000 -0.54081 -0.53492 -0.52440 -0.47918 -0.43912 -0.43555 -0.43087 -0.42999 -0.42576 -0.41475 -0.40750 -0.40512 -0.40177 -0.39821 -0.39610 -0.38745 -0.38503 -0.38366 -0.38255 -0.37101 -0.32440 -0.32267 -0.09524 -0.04689 -0.03696 -0.02728 -0.00327 -0.00206 0.00924 0.01604 0.02862 0.09214 0.13355 0.13896 0.14466 0.21987 0.22541 0.23636 0.26228 0.28137 0.28263 0.28997 0.29349 0.36976 0.38113 0.39549 0.40013 0.40825 0.56004 0.60066 0.64285 0.65772 0.69328 0.72505 0.73596 0.74033 0.74828 0.76267 0.78679 0.81244 0.83280 0.84354 0.86188 0.87597 0.90934 0.93684 0.94464 0.96367 0.99103 1.00503 1.01389 1.02364 1.05303 1.06823 1.08719 1.12241 1.15945 1.16867 1.17881 1.24534 1.75264 1.79759 1.82180 1.85421 1.87163 1.95828 2.09813 2.19457 5.83909 5.85702 5.86062 8.65307 22.14254 22.29836 22.33130 22.50161 52.85903 52.88179 52.89550 52.90281 52.91300 52.94563 52.98915 53.03660 217.54134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F F F F F F F C C C C H 0.103509 -0.110067 -0.111643 -0.130176 -0.136388 -0.126336 -0.134729 -0.133979 -0.125607 -0.332476 0.059268 0.408145 0.415600 0.354881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F F F F F F F F C C C C 0.103509 -0.110067 -0.111643 -0.130176 -0.136388 -0.126336 -0.134729 -0.133979 -0.125607 0.022405 0.059268 0.408145 0.415600 0.00000 -4.86817514e-02 3.48596228e-02 -4.13114443e-01 5.58940680e+01 -7.75155856e-01 5.18193476e+01 -5.52343780e+00 2.01845470e+00 5.81713510e+01 -13.6703 -2.0147 0.0016 0.0018 0.0018 8.1600 47.8765 63.2265 71.5530 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 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 47.7869 63.2115 71.5099 139.0302 155.1863 158.2491 226.6926 257.6790 272.9261 283.6824 295.7280 298.5827 383.3369 385.6967 446.4061 466.5382 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