Gaussian 09 GINC-KIMIK2031 CBGUSER 000067962 EM64L-G09RevD.01 1-Jun-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 190.5298095999999 0 1 AuxInfo=1/0/N:11,8,10,9,6,7,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFFFNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s5;s7s9;s8s9;s2s3s4s6;s8;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6049.inp" -scrdir="/scratch/" chk=000067962.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 000067962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 19 19 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 7 12 12 12 9 16 17 7 8 12 10 11 13 10 11 14 15 1.7262 1.3581 1.358 1.3573 1.4103 1.0114 1.0113 1.3949 1.395 1.4946 1.3948 1.3948 1.0864 1.3949 1.3949 1.088 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 9 9 16 7 7 8 1 1 6 6 6 11 5 5 10 7 7 9 8 8 9 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 16 17 17 8 12 12 6 10 10 11 13 13 10 11 11 9 14 14 9 15 15 3 4 6 4 6 6 120.0343 120.0478 119.9179 119.9996 121.6544 118.3459 121.2826 118.7166 120.0008 119.9955 121.4279 118.5766 120.0261 119.9765 119.9975 120.0018 120.2047 119.7936 120.0049 119.3102 120.6849 106.344 106.8377 112.491 106.8278 112.5637 111.3823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 16 16 17 17 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 6 6 13 13 5 5 11 11 5 5 10 10 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 10 11 10 11 1 10 1 10 11 13 11 13 2 3 4 2 3 4 9 14 9 14 9 15 9 15 7 14 7 14 8 15 8 15 179.9894 -0.0108 0.008 -179.9921 -179.9842 0.0047 -0.0272 179.9617 -0.0142 179.9925 -179.9726 0.0342 -179.9674 -59.8449 60.1126 -0.0098 120.1128 -119.9297 179.9939 -0.0062 0.0047 -179.9954 0.0142 -179.9962 -179.9924 -0.0028 179.9951 -0.0048 -0.0047 179.9954 179.9954 0.006 -0.0047 -179.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 88 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19181 LenC2= 3445 LenP2D= 11999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.51D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.01555 0.01555 0.01604 0.01969 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.10596 0.11794 0.15118 0.15925 0.16000 0.16004 0.16008 0.17385 0.22396 0.23273 0.24548 0.24985 0.25000 0.25015 0.25362 0.27882 0.33593 0.34492 0.35002 0.35200 0.36125 0.41196 0.42486 0.43287 0.45641 0.45731 0.45781 0.46210 0.46534 0.48548 0.50373 0.53420 0.54499 RFO step: Lambda=-8.25713788D-07. 1 2 0.00046540 0.00000018 0.00000018 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.43759 2.68304 2.68850 2.68880 2.62100 1.92028 1.92030 2.68144 2.68232 2.82873 2.64586 2.64748 2.06626 2.69602 2.69643 2.06813 2.06985 2.10857 2.11405 2.06057 2.04594 2.14573 2.09152 2.11384 2.03776 2.13159 2.12680 2.06840 2.08798 2.10199 2.11263 2.06856 2.09487 2.08622 2.10209 2.09860 2.09123 2.09336 1.84376 1.84364 1.95460 1.84029 1.98453 1.98456 -3.14158 0.00003 0.00000 -3.14157 3.14145 -0.00013 0.00013 -3.14144 0.00007 -3.14154 3.14140 -0.00021 -3.14110 -1.05265 1.05377 0.00078 2.08923 -2.08754 -3.14146 0.00010 0.00012 -3.14151 0.00000 3.14158 -3.14158 0.00000 3.14157 0.00001 -0.00004 3.14158 3.14156 -0.00002 -0.00001 3.14159 0.00003 -0.00031 -0.00023 -0.00028 0.00004 -0.00001 0.00000 -0.00014 0.00007 -0.00005 0.00003 -0.00002 0.00004 -0.00008 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00005 0.00000 0.00016 -0.00016 -0.00005 -0.00002 0.00006 -0.00005 0.00005 0.00000 -0.00001 -0.00006 0.00007 -0.00008 0.00004 0.00004 0.00000 -0.00002 0.00002 0.00012 0.00013 -0.00023 0.00015 -0.00005 -0.00008 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 -0.00005 0.00005 0.00000 -0.00006 0.00005 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 -0.00006 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00006 0.00008 0.00002 0.00002 0.00003 0.00002 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00007 -0.00001 -0.00006 0.00007 0.00002 -0.00010 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00012 0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00006 0.00007 0.00002 -0.00004 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00067 -0.00064 -0.00075 0.00021 -0.00004 0.00000 -0.00043 0.00025 -0.00008 0.00008 -0.00003 0.00003 -0.00026 -0.00022 -0.00010 0.00002 -0.00024 -0.00012 0.00037 -0.00007 0.00047 -0.00040 -0.00039 0.00000 0.00039 -0.00023 0.00041 -0.00018 0.00000 -0.00030 0.00030 -0.00044 0.00027 0.00017 0.00005 -0.00014 0.00009 0.00030 0.00038 -0.00061 0.00061 -0.00019 -0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00008 -0.00013 -0.00005 -0.00002 -0.00004 0.00011 0.00009 -0.00023 -0.00041 -0.00002 -0.00037 -0.00055 -0.00016 -0.00002 0.00000 -0.00010 -0.00008 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00005 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00014 -0.00068 -0.00062 -0.00073 0.00019 -0.00004 0.00000 -0.00039 0.00020 0.00000 0.00010 -0.00001 0.00006 -0.00024 -0.00019 -0.00008 0.00002 -0.00026 -0.00012 0.00038 0.00001 0.00045 -0.00046 -0.00032 0.00003 0.00029 -0.00023 0.00038 -0.00015 -0.00002 -0.00028 0.00030 -0.00039 0.00022 0.00017 0.00002 -0.00014 0.00011 0.00033 0.00039 -0.00073 0.00070 -0.00019 -0.00035 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00008 -0.00012 -0.00004 -0.00001 -0.00004 0.00010 0.00008 -0.00023 -0.00047 0.00005 -0.00035 -0.00059 -0.00007 -0.00002 0.00000 -0.00009 -0.00007 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00005 0.00003 0.00004 0.00001 0.00001 -0.00002 3.43745 2.68235 2.68788 2.68808 2.62119 1.92024 1.92030 2.68105 2.68252 2.82874 2.64595 2.64747 2.06632 2.69578 2.69624 2.06805 2.06988 2.10831 2.11393 2.06095 2.04595 2.14618 2.09106 2.11352 2.03779 2.13188 2.12658 2.06878 2.08783 2.10196 2.11236 2.06886 2.09448 2.08644 2.10227 2.09863 2.09109 2.09347 1.84409 1.84404 1.95387 1.84099 1.98433 1.98421 -3.14158 0.00001 0.00001 3.14159 3.14144 -0.00006 0.00001 -3.14149 0.00006 -3.14157 3.14150 -0.00014 -3.14133 -1.05312 1.05382 0.00043 2.08864 -2.08761 -3.14148 0.00010 0.00002 -3.14158 -0.00003 3.14157 -3.14158 0.00002 3.14159 0.00001 0.00001 -3.14158 -3.14159 -0.00001 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000079 0.002650 0.000465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.285295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 6 7 8 8 9 9 10 11 7 12 12 12 9 16 17 7 8 12 10 11 13 10 11 14 15 1.8191 1.4198 1.4227 1.4229 1.387 1.0162 1.0162 1.419 1.4194 1.4969 1.4001 1.401 1.0934 1.4267 1.4269 1.0944 1.0953 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 9 9 16 7 7 8 1 1 6 6 6 11 5 5 10 7 7 9 8 8 9 2 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 16 17 17 8 12 12 6 10 10 11 13 13 10 11 11 9 14 14 9 15 15 3 4 6 4 6 6 120.812 121.1261 118.0618 117.2238 122.9411 119.8351 121.1141 116.755 122.1309 121.8569 118.5105 119.6326 120.4351 121.045 118.52 120.0273 119.5317 120.441 120.2411 119.8184 119.9405 105.6398 105.633 111.9902 105.4409 113.705 113.7067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 D27 D28 D29 D30 D31 D32 D33 16 16 17 17 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 6 6 13 13 5 5 11 11 5 5 10 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 10 11 10 11 1 10 1 10 11 13 11 13 2 3 4 2 3 4 9 14 9 14 9 15 9 15 7 14 7 14 8 15 8 -179.9993 0.0016 0.0003 180.0012 179.9917 -0.0075 0.0077 -179.9915 0.0042 -179.9968 179.9888 -0.0123 -179.9717 -60.3123 60.3766 0.0447 119.704 -119.607 -179.9926 0.0057 0.0067 -179.9951 -0.0002 179.999 -179.9991 0.0001 179.9986 0.0003 -0.0023 -180.0006 -180.0017 -0.0009 -0.0008 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.5298095999999 AuxInfo=1/0/N:11,8,10,9,6,7,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFFFNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s5;s7s9;s8s9;s2s3s4s6;s8;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.436217 0.000000 3.068420 2.174095 0.000000 3.055422 2.180506 2.180251 0.000000 5.116452 6.314891 6.352110 6.329164 0.000000 2.725055 2.373038 2.373924 2.356933 4.200057 0.000000 1.726193 3.674987 3.006025 2.986277 3.705258 1.394861 0.000000 4.016509 2.676581 3.434575 3.418283 3.704875 1.394963 2.416053 0.000000 3.993099 4.944193 4.975744 4.953576 1.410312 2.789746 2.415973 2.415999 0.000000 2.690539 4.786651 4.312418 4.290568 2.429697 2.415946 1.394823 2.789762 1.394878 0.000000 4.515629 4.070712 4.621390 4.601639 2.429075 2.415973 2.789703 1.394826 1.394861 2.415953 0.000000 3.082247 1.358136 1.357994 1.357267 5.694179 1.494585 2.523399 2.481832 4.283925 3.798201 3.770695 0.000000 4.893824 2.316437 3.678932 3.667676 4.566190 2.169453 3.409936 1.086376 3.390671 3.875896 2.139017 2.699134 0.000000 2.830308 5.769763 5.049087 5.027511 2.655654 3.403314 2.157810 3.877736 2.153485 1.087979 3.400556 4.678529 4.963827 0.000000 5.602759 4.678297 5.504804 5.486043 2.669740 3.396504 3.876783 2.147566 2.162219 3.405732 1.087136 4.628827 2.446677 4.304173 0.000000 6.029328 6.697205 6.977051 6.954543 1.011432 4.786845 4.518041 4.022149 2.107104 3.343050 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0.03152 0.08516 0.19860 0.33181 -0.72244 -0.02932 -0.03027 0.93356 0.01696 -0.81882 0.03999 -2.15935 -0.53760 -1.27519 0.17605 -0.29996 0.07059 -0.68461 0.01698 -0.49572 -0.51283 0.01419 0.64295 0.01555 -0.31081 0.18574 -0.25842 0.39164 0.01685 0.01200 0.48892 0.36868 -0.00356 0.07898 -0.15426 0.00005 0.03182 0.00227 -0.11194 -0.03029 -0.03087 0.04934 -0.01381 0.00286 0.00521 0.00677 -0.02239 -0.00018 0.00464 0.01557 -0.02410 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22403 0.97465 1.00931 1.09261 0.91922 1.79881 1.78759 1.80231 0.22692 0.22800 0.22728 0.88119 0.73699 0.91858 0.83085 0.61779 0.94657 1.13096 0.86128 1.02795 0.89820 1.38243 1.14778 1.41149 0.46906 0.32306 0.49851 1.13097 0.86127 1.02860 0.90195 1.36473 1.35410 1.21904 0.45310 0.45738 0.37014 1.13097 0.86127 1.02859 0.90172 1.37154 1.35194 1.21479 0.45650 0.45666 0.36713 1.15903 0.83142 0.81051 0.76000 0.94145 0.98505 1.22668 0.19619 0.22141 0.57114 1.17415 0.81403 0.74752 0.35978 0.87296 0.92373 0.88348 -0.07011 -0.28827 0.22999 1.17434 0.81385 0.74558 0.67652 0.92920 0.84290 0.83029 0.08090 -0.06006 0.24795 1.17436 0.81402 0.75404 0.55458 0.93523 0.94717 0.74616 0.05169 0.15564 0.22869 1.17443 0.81407 0.77419 0.27650 0.83379 0.96234 0.77549 -0.07226 -0.29443 0.17498 1.17424 0.81409 0.74352 0.50869 0.90589 0.93141 0.83131 0.11159 0.14851 0.24464 1.17426 0.81413 0.74464 0.52592 0.92598 0.91998 0.81627 0.16238 0.09457 0.25941 1.17466 0.81380 0.82065 0.23839 0.93743 0.71031 0.72104 0.11317 0.10596 0.08570 0.51490 0.21584 0.51397 0.23229 0.51768 0.24553 0.49614 0.19093 0.49655 0.19177 -6.4049 1.0159 0.0090 6.4850 -61.8207 -69.5569 -79.1983 -0.1192 -0.0129 -0.0092 8.3712 0.6351 -9.0063 -0.1192 -0.0129 -0.0092 -93.8176 56.2745 -0.0345 -15.4885 14.8467 -0.0501 8.3407 16.2785 -0.0223 0.0023 -1366.0650 -827.9384 -147.5407 21.1723 -0.4992 19.5332 0.1118 0.1106 0.1349 -380.3864 -350.9197 -175.0258 -0.0233 -0.0155 15.3464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.5298095999999 AuxInfo=1/0/N:11,8,10,9,6,7,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFFFNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s5;s7s9;s8s9;s2s3s4s6;s8;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.602429 0.000000 3.196739 2.264729 0.000000 3.198072 2.264755 2.264171 0.000000 5.186045 6.399168 6.467572 6.467430 0.000000 2.826693 2.418302 2.444812 2.444968 4.255889 0.000000 1.819095 3.758659 3.105899 3.106510 3.715792 1.418955 0.000000 4.123102 2.736043 3.536015 3.535498 3.723333 1.419425 2.423010 0.000000 4.096247 5.051666 5.115810 5.115701 1.386972 2.868926 2.448453 2.452018 0.000000 2.750023 4.881485 4.420289 4.420656 2.442092 2.467201 1.400126 2.814002 1.426673 0.000000 4.627017 4.134986 4.735289 4.734803 2.449683 2.465096 2.808911 1.400988 1.426890 2.452624 0.000000 3.187200 1.419801 1.422692 1.422853 5.752462 1.496901 2.562059 2.523811 4.365499 3.850854 3.824032 0.000000 4.991092 2.320433 3.742646 3.741806 4.607635 2.166093 3.413270 1.093419 3.441362 3.907412 2.161748 2.707196 0.000000 2.839181 5.862566 5.139892 5.140480 2.695577 3.449349 2.160705 3.908280 2.194369 1.094408 3.452053 4.721772 5.001657 0.000000 5.722317 4.738408 5.623217 5.622507 2.699456 3.451087 3.904191 2.165315 2.189937 3.449571 1.095319 4.688892 2.486264 4.366507 0.000000 6.115599 6.792994 7.108629 7.108279 1.016167 4.857834 4.541265 4.057640 2.097651 3.367443 2.666379 6.330812 4.771020 3.708942 2.484096 0.000000 5.248707 7.134168 6.960736 6.960789 1.016178 4.857306 4.050219 4.548669 2.100816 2.659463 3.375001 6.340288 5.502684 2.480362 3.712822 1.742625 0.000000 1.2075545 0.5977342 0.4332027 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3741 NPrTT= 19181 LenC2= 3414 LenP2D= 11865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1083.08505985645 -1083.11826843084 -0.033208574398 -1083.28839889990 -0.170130469059 -1083.28666445745 0.001734442454 -1083.31173063711 -0.025066179657 -1083.31270721622 -0.000976579111 -1083.31275155337 -0.000044337157 -1083.31276030416 -0.000008750790 -1083.31276183906 -0.000001534893 -1083.31283064611 -0.000068807055 -1083.31283085517 -0.000000209059 -1083.31283078427 0.000000070905 -1083.31283091424 -0.000000129975 -1083.31283091561 -0.000000001366 -1083.31283091571 -0.000000000105 -1083.31283091572 -0.000000000009 -1083.31283091572 0.000000000003 -1083.31283092 17 1.080114011264e+03 -4.201817140143e+03 1.218008607518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51987150e+00 3.99702441e-01 3.53889226e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 9 9 9 7 6 6 6 6 6 6 6 1 1 1 1 1 0.018254605 -0.037302238 0.000093148 0.014558160 0.045659211 -0.000583020 0.022028596 -0.022005864 0.041449253 0.023705899 -0.021670410 -0.042610627 0.018668075 -0.000567211 0.000004259 0.017770888 0.009754334 0.001512830 -0.022933907 0.018113385 0.000034557 -0.012901575 0.007372407 0.000085477 -0.041658714 0.000077834 0.000015923 0.004708985 -0.016661037 -0.000045889 0.007524690 0.019417363 -0.000078955 -0.042887552 -0.003072314 0.000107372 0.005087448 0.001972277 0.000037490 -0.000741764 -0.004887397 -0.000004438 -0.003844988 0.004139040 -0.000017621 -0.003411437 0.001793962 -0.000002944 -0.003927408 -0.002133341 0.000003184 0.045659211 0.017619119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1083.32895334277 -1083.32897216290 -0.000018820134 -1083.32897113333 0.000001029577 -1083.32897278339 -0.000001650068 -1083.32897279115 -0.000000007758 -1083.32897280055 -0.000000009394 -1083.32897280126 -0.000000000714 -1083.32897280129 -0.000000000031 -1083.32897280130 -0.000000000011 -1083.32897280129 0.000000000016 -1083.32897280 10 1.079214898572e+03 -4.161138853538e+03 1.198346805433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713383 -24.297556 -24.288649 -24.288604 -14.039747 -10.145874 -9.990145 -9.986994 -9.946119 -9.937982 -9.932338 -9.927845 -9.192405 -7.018483 -7.004365 -7.003782 -1.175949 -1.101816 -1.094759 -0.874826 -0.823877 -0.771523 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3.182990 3.158932 3.363185 2.955606 3.006266 3.025107 3.486749 3.172333 3.034132 3.112954 3.101839 2.702747 3.438504 3.414120 3.388944 3.265310 2.890052 3.133245 3.350931 3.212035 6.313342 6.366722 6.481864 16.515255 16.575006 16.513068 34.880115 57.407979 57.394237 57.405471 57.405498 57.395060 57.398819 57.383530 80.071090 135.442843 135.437381 135.432013 561.966597 1.079214898572D+03 PT408.800S Thu Jun 1 17:37:04 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F F F N C C C C C C C H H H H H 0.033461 -0.150690 -0.141285 -0.141106 -0.702883 0.352744 -0.281457 -0.361576 0.580908 -0.413883 -0.437519 0.278890 0.269267 0.253733 0.236786 0.312928 0.311683 0.00000 -10.14587 -9.99015 -9.98699 -9.94612 -9.93798 -9.93234 -9.92784 -9.19240 -7.01848 -7.00436 -7.00378 -1.17595 -1.10182 -1.09476 -0.87483 -0.82388 -0.77152 -0.72182 -0.69131 -0.63414 -0.58520 -0.57200 -0.51788 -0.51361 -0.50281 -0.49514 -0.49025 -0.42769 -0.42130 -0.40290 -0.39076 -0.38325 -0.37689 -0.37538 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97491 1.00973 1.09359 0.92446 1.79880 1.78603 1.80246 0.22730 0.22858 0.22758 0.87639 0.71111 0.91681 0.86326 0.64024 0.96480 1.13102 0.86125 1.03021 0.90922 1.38003 1.12392 1.40777 0.47854 0.34529 0.50506 1.13104 0.86123 1.03126 0.91331 1.35443 1.34799 1.20320 0.46085 0.46907 0.38945 1.13104 0.86123 1.03127 0.91333 1.35485 1.34808 1.20265 0.46113 0.46916 0.38920 1.15902 0.83141 0.81206 0.75680 0.95091 0.98819 1.21809 0.18482 0.23229 0.55455 1.17419 0.81410 0.74568 0.38796 0.86057 0.90950 0.88679 -0.10838 -0.27700 0.24062 1.17449 0.81385 0.74470 0.71138 0.91183 0.80340 0.81494 0.05822 -0.06373 0.24373 1.17440 0.81404 0.75541 0.56024 0.92926 0.93799 0.73962 0.04604 0.14604 0.22937 1.17446 0.81412 0.77345 0.30161 0.83565 0.95044 0.76510 -0.06610 -0.27095 0.17877 1.17427 0.81413 0.74359 0.52384 0.89737 0.92246 0.82900 0.10542 0.14356 0.25156 1.17430 0.81417 0.74412 0.53534 0.91686 0.90779 0.81652 0.15585 0.09070 0.26463 1.17489 0.81374 0.81325 0.35194 0.90403 0.67845 0.69645 0.10683 0.10746 0.08433 0.51110 0.22245 0.50991 0.23562 0.51343 0.25449 0.49332 0.18807 0.49327 0.18753 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F F F N C C C C C C C H H H H H -0.013916 -0.172308 -0.161853 -0.161941 -0.688149 0.365984 -0.212810 -0.332421 0.543451 -0.405192 -0.420275 0.268619 0.266450 0.254475 0.232077 0.318611 0.319198 0.00000 -2.99069830e+00 4.77010438e-01 2.44711467e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6016 1.2124 0.0062 7.6977 -60.5359 -70.3258 -79.7528 -0.1973 -0.0109 -0.0051 9.6689 -0.1209 -9.5480 -0.1973 -0.0109 -0.0051 -115.0592 59.5316 0.0269 -17.5067 15.5556 0.1153 7.0110 17.2649 0.0179 0.0150 -1377.6915 -878.7463 -154.1871 19.4803 0.2871 18.9570 0.1222 0.7492 0.1439 -398.3529 -363.2287 -185.3877 0.0188 0.1810 15.5940 0 -1083.3289728 3.364E-9 1.284E-4 7.1885855,-0.0898959,-7.0986895,-0.1466613,-0.0081277,-0.003796 C01 [X(C7H5Cl1F3N1)] -2.9906983 0.4770104 0.0024471 @ 0.000023482 -0.000018271 -0.000001020 -0.000232672 -0.000243657 0.000001533 -0.000167722 0.000130302 -0.000129333 -0.000203465 0.000143668 0.000171600 -0.000112801 0.000012694 -0.000000165 0.000022270 -0.000299025 -0.000017591 -0.000006461 0.000267144 0.000003281 0.000025716 0.000087454 0.000001564 0.000208055 -0.000025705 0.000002278 -0.000142514 -0.000071099 -0.000001734 -0.000060498 -0.000057737 0.000001896 0.000552546 0.000004841 -0.000031151 -0.000004250 0.000049428 -0.000000210 0.000015000 0.000014959 -0.000000997 0.000007576 0.000019184 -0.000000136 0.000045591 0.000010997 0.000000236 0.000030146 -0.000025177 -0.000000048 190.5298095999999 AuxInfo=1/0/N:11,8,10,9,6,7,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFFFNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s5;s7s9;s8s9;s2s3s4s6;s8;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000067962 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5ClF3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.5298095999999 0 1 AuxInfo=1/0/N:11,8,10,9,6,7,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFFFNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s5;s7s9;s8s9;s2s3s4s6;s8;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30944.inp" -scrdir="/scratch/" chk=000067962-Freq.chk nprocshared=8 mem=31GB #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 000067962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 19 19 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000580 0.000137 0.003670 0.000841 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.178527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.2481560457 138 320 138 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.5298095999999 AuxInfo=1/0/N:11,8,10,9,6,7,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFFFNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s5;s7s9;s8s9;s2s3s4s6;s8;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.602429 0.000000 3.196740 2.264730 0.000000 3.198073 2.264755 2.264172 0.000000 5.186045 6.399169 6.467573 6.467431 0.000000 2.826693 2.418301 2.444812 2.444969 4.255890 0.000000 1.819095 3.758659 3.105899 3.106510 3.715792 1.418955 0.000000 4.123102 2.736043 3.536015 3.535498 3.723333 1.419424 2.423009 0.000000 4.096247 5.051666 5.115810 5.115701 1.386973 2.868926 2.448452 2.452017 0.000000 2.750023 4.881485 4.420289 4.420656 2.442092 2.467200 1.400126 2.814001 1.426673 0.000000 4.627016 4.134986 4.735289 4.734802 2.449684 2.465095 2.808910 1.400988 1.426889 2.452624 0.000000 3.187200 1.419802 1.422692 1.422853 5.752463 1.496901 2.562059 2.523810 4.365499 3.850853 3.824032 0.000000 4.991092 2.320433 3.742647 3.741807 4.607635 2.166093 3.413269 1.093419 3.441362 3.907411 2.161747 2.707196 0.000000 2.839182 5.862566 5.139893 5.140480 2.695577 3.449350 2.160706 3.908279 2.194370 1.094409 3.452053 4.721772 5.001657 0.000000 5.722316 4.738408 5.623217 5.622507 2.699456 3.451086 3.904190 2.165315 2.189937 3.449571 1.095320 4.688892 2.486264 4.366508 0.000000 6.115599 6.792994 7.108629 7.108279 1.016167 4.857834 4.541265 4.057640 2.097651 3.367443 2.666380 6.330812 4.771020 3.708942 2.484096 0.000000 5.248707 7.134168 6.960737 6.960789 1.016178 4.857306 4.050219 4.548669 2.100816 2.659463 3.375001 6.340289 5.502684 2.480362 3.712822 1.742625 0.000000 C7H5ClF3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.5298095999999 AuxInfo=1/0/N:11,8,10,9,6,7,12,1,2,3,4,5/E:(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17ClFFFNC3C3C3C3C3C3CHHHHH/rB:;;;;;s1s6;s6;s5;s7s9;s8s9;s2s3s4s6;s8;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;; 1.2075545 0.5977342 0.4332027 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= 3741 NPrTT= 19181 LenC2= 3414 LenP2D= 11865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.08D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1083.10580116484 -1083.10879153963 -0.002990374783 -1083.29889729142 -0.190105751797 -1083.29300089816 0.005896393259 -1083.32710492285 -0.034104024685 -1083.32884288954 -0.001737966688 -1083.32895527898 -0.000112389444 -1083.32896365954 -0.000008380557 -1083.32896505361 -0.000001394071 -1083.32898578899 -0.000020735381 -1083.32898596304 -0.000000174049 -1083.32898589432 0.000000068716 -1083.32898601222 -0.000000117895 -1083.32898601427 -0.000000002052 -1083.32898601428 -0.000000000014 -1083.32898601431 -0.000000000029 -1083.32898601 16 1.079214900801e+03 -4.161138891666e+03 1.198346848804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 4160749568 MDV= 4114673261 LenX= 4114673261 LenY= 4114653776 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346492. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.08D-15 1.85D-09 XBig12= 3.35D+02 1.29D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.08D-15 1.85D-09 XBig12= 7.17D+01 1.99D+00. 51 vectors produced by pass 2 Test12= 8.08D-15 1.85D-09 XBig12= 4.40D-01 1.30D-01. 51 vectors produced by pass 3 Test12= 8.08D-15 1.85D-09 XBig12= 7.07D-04 4.45D-03. 44 vectors produced by pass 4 Test12= 8.08D-15 1.85D-09 XBig12= 1.01D-07 4.33D-05. 10 vectors produced by pass 5 Test12= 8.08D-15 1.85D-09 XBig12= 1.53D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 8.08D-15 1.85D-09 XBig12= 5.53D-15 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 261 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.890 8.472 104.564 -0.001 0.000 43.956 266.938 16.378 206.171 -0.005 0.001 67.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359.200S Thu Jun 1 17:37:52 2017 -100.71338 -24.29755 -24.28864 -24.28860 -14.03975 -10.14587 -9.99015 -9.98700 -9.94612 -9.93798 -9.93234 -9.92785 -9.19241 -7.01849 -7.00436 -7.00378 -1.17594 -1.10181 -1.09476 -0.87483 -0.82388 -0.77153 -0.72182 -0.69131 -0.63414 -0.58520 -0.57200 -0.51788 -0.51361 -0.50281 -0.49514 -0.49025 -0.42769 -0.42130 -0.40290 -0.39076 -0.38325 -0.37688 -0.37537 -0.34866 -0.34846 -0.33941 -0.33508 -0.33141 -0.32207 -0.28724 -0.27584 -0.23880 -0.20759 -0.06453 -0.06226 -0.02828 0.03103 0.03318 0.04758 0.05569 0.08208 0.10219 0.11818 0.13496 0.15358 0.15599 0.17702 0.20503 0.23159 0.24457 0.25039 0.26674 0.28779 0.28838 0.31709 0.32266 0.33177 0.34308 0.35259 0.37443 0.38077 0.38180 0.38863 0.39496 0.39839 0.41332 0.42173 0.44874 0.46914 0.49476 0.50549 0.53204 0.59023 0.61187 0.63288 0.66091 0.67731 0.67965 0.72103 0.76797 0.78082 0.78607 0.80119 0.81880 0.88322 0.89529 0.90177 0.93185 0.95135 0.96615 0.99303 1.00060 1.02014 1.06000 1.09503 1.09936 1.11681 1.15459 1.19559 1.23555 1.30205 1.38275 1.42639 1.78332 1.86718 2.19651 5.87733 5.90436 5.92068 8.83479 22.19327 22.40960 22.51477 22.55140 22.63228 22.67525 22.75413 31.46175 52.91270 52.94420 53.07321 217.74131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F F F N C C C C C C C H H H H H -0.013866 -0.172306 -0.161850 -0.161938 -0.688116 0.366114 -0.212944 -0.332433 0.543425 -0.405135 -0.420341 0.268589 0.266433 0.254475 0.232092 0.318608 0.319193 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F N C C C C C C C -0.013866 -0.172306 -0.161850 -0.161938 -0.050314 0.366114 -0.212944 -0.066001 0.543425 -0.150661 -0.188249 0.268589 0.00000 -3.00653343e+00 -3.64104854e-01 -2.19530317e-04 1.33889927e+02 8.47243990e+00 1.04564449e+02 -8.07447140e-04 2.57358578e-04 4.39558057e+01 -8.9750 -5.7069 -0.0030 -0.0023 -0.0019 8.9145 47.2167 80.9564 149.6385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1854 80.9523 149.6378 169.7750 213.9901 225.2523 283.3313 330.6343 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