Gaussian 09 GINC-KIMIK2068 CBGUSER 000093898 EM64L-G09RevD.01 29-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 140.5223032 0 1 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClFNC3C3C3C3C3C3HHHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4093.inp" -scrdir="/scratch/" chk=000093898.chk nprocshared=4 mem=3GB #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 000093898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 5 4 13 14 5 6 7 8 10 9 11 9 12 1.7209 1.3406 1.4104 1.0112 1.0114 1.3949 1.3948 1.3949 1.3949 1.087 1.395 1.0869 1.395 1.087 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 4 4 13 3 3 5 2 2 4 4 4 8 5 5 9 6 6 9 1 1 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 14 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 7 8 8 120.1062 119.8783 120.0153 120.1087 119.8842 120.0071 120.4951 119.5035 120.0014 119.9956 120.706 119.2984 119.995 119.1874 120.8176 120.0051 119.1987 120.7961 119.9865 120.0176 119.9958 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 13 13 14 14 3 3 6 6 3 3 5 5 2 2 4 4 4 4 10 10 5 5 11 11 6 6 12 12 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 5 6 2 7 2 7 8 10 8 10 9 11 9 11 9 12 9 12 1 8 1 8 1 7 1 7 179.9244 -0.1087 0.1085 -179.9245 -0.0187 179.9669 -179.9856 0.0 -179.9623 0.0298 0.0047 179.9968 179.981 -0.0173 -0.0047 179.9969 -0.0047 -179.9849 -179.9969 0.023 179.9311 0.0047 -0.0706 -179.9969 -179.9263 0.0 0.0535 179.9798 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 73 100 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= 2346 NPrTT= 11831 LenC2= 2208 LenP2D= 8049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.79D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01554 0.01554 0.01959 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.15128 0.15995 0.16000 0.16009 0.16042 0.17130 0.22414 0.24404 0.24976 0.25008 0.25041 0.30350 0.35141 0.35167 0.35196 0.42125 0.42664 0.43831 0.44634 0.45746 0.45781 0.46307 0.46510 0.48427 0.52543 RFO step: Lambda=-3.18191168D-06. 1 2 0.00061034 0.00000032 0.00000035 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 3.44842 2.67867 2.62382 1.91778 1.92004 2.68760 2.69096 2.64107 2.66813 2.07085 2.66496 2.06550 2.66208 2.06684 2.11126 2.09386 2.07807 2.09739 2.15731 2.02848 2.03486 2.08238 2.16594 2.11737 2.08151 2.08431 2.05117 2.09898 2.13303 2.08714 2.09756 2.09849 2.07706 2.08986 2.11626 3.14118 -0.00045 0.00011 -3.14152 -0.00009 3.14153 3.14154 -0.00003 -3.14153 0.00006 0.00002 -3.14157 -3.14155 0.00000 0.00001 3.14156 0.00000 -3.14157 3.14159 0.00001 -3.14152 0.00001 0.00012 -3.14154 3.14151 -0.00001 -0.00010 3.14156 -0.00032 0.00064 0.00030 -0.00008 -0.00002 -0.00053 -0.00044 -0.00003 0.00014 -0.00011 -0.00003 -0.00016 -0.00044 -0.00010 0.00000 -0.00013 0.00013 -0.00005 -0.00020 0.00026 0.00008 -0.00014 0.00006 -0.00019 0.00020 -0.00001 -0.00029 0.00019 0.00009 -0.00005 -0.00008 0.00013 -0.00010 -0.00011 0.00021 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00119 0.00159 -0.00018 -0.00010 -0.00001 -0.00036 -0.00022 -0.00033 -0.00005 -0.00013 -0.00017 -0.00052 -0.00082 -0.00033 0.00048 -0.00041 -0.00007 0.00008 0.00032 -0.00040 -0.00074 -0.00020 0.00095 -0.00001 0.00011 -0.00009 -0.00118 0.00062 0.00055 -0.00026 0.00010 0.00016 -0.00042 -0.00049 0.00091 0.00006 0.00006 -0.00006 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00001 -0.00004 0.00002 0.00006 0.00000 0.00003 -0.00004 -0.00155 0.00028 0.00085 -0.00009 -0.00002 -0.00088 -0.00076 0.00025 0.00048 -0.00021 0.00019 -0.00004 -0.00026 -0.00002 -0.00039 -0.00055 0.00094 -0.00028 -0.00098 0.00126 0.00081 -0.00047 -0.00034 -0.00090 0.00108 -0.00018 -0.00046 0.00056 -0.00009 0.00006 -0.00067 0.00062 -0.00022 -0.00017 0.00039 0.00013 0.00014 0.00002 0.00003 0.00005 0.00003 0.00004 0.00002 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00004 0.00002 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00005 -0.00006 0.00000 0.00001 0.00006 0.00006 -0.00036 0.00187 0.00067 -0.00020 -0.00003 -0.00125 -0.00098 -0.00008 0.00043 -0.00034 0.00002 -0.00056 -0.00109 -0.00035 0.00009 -0.00096 0.00087 -0.00020 -0.00066 0.00086 0.00006 -0.00067 0.00061 -0.00091 0.00119 -0.00027 -0.00164 0.00118 0.00046 -0.00021 -0.00057 0.00077 -0.00064 -0.00066 0.00130 0.00020 0.00020 -0.00004 -0.00003 0.00006 0.00002 0.00006 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00007 -0.00001 -0.00009 -0.00004 0.00006 0.00000 0.00008 0.00003 3.44805 2.68054 2.62449 1.91758 1.92000 2.68635 2.68998 2.64099 2.66856 2.07051 2.66497 2.06494 2.66100 2.06649 2.11135 2.09289 2.07894 2.09719 2.15666 2.02934 2.03492 2.08172 2.16655 2.11646 2.08269 2.08403 2.04954 2.10016 2.13349 2.08693 2.09699 2.09926 2.07642 2.08921 2.11756 3.14138 -0.00024 0.00007 -3.14155 -0.00003 3.14155 3.14159 -0.00002 -3.14156 0.00003 0.00000 -3.14159 -3.14159 -0.00002 0.00002 3.14159 0.00001 -3.14158 -3.14158 0.00001 -3.14159 0.00000 0.00003 -3.14157 3.14157 -0.00001 -0.00002 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000644 0.000170 0.002203 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.900246e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 5 4 13 14 5 6 7 8 10 9 11 9 12 1.8248 1.4175 1.3885 1.0148 1.016 1.4222 1.424 1.3976 1.4119 1.0958 1.4102 1.093 1.4087 1.0937 -DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-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 4 4 13 3 3 5 2 2 4 4 4 8 5 5 9 6 6 9 1 1 7 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 14 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 7 8 8 120.9664 119.9691 119.0645 120.1715 123.605 116.2235 116.5889 119.3118 124.0993 121.3165 119.2615 119.422 117.5236 120.2627 122.2136 119.5842 120.1814 120.2344 119.0068 119.7403 121.2529 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 13 13 14 14 3 3 6 6 3 3 5 5 2 2 4 4 4 4 10 10 5 5 11 11 6 6 12 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 5 6 2 7 2 7 8 10 8 10 9 11 9 11 9 12 9 12 1 8 1 8 1 7 1 179.9765 -0.0257 0.0063 -179.9958 -0.0053 179.9964 179.9967 -0.0016 -179.9967 0.0035 0.0013 -179.9985 -179.9975 0.0 0.0008 179.9983 -0.0001 -179.9989 -180.0003 0.0008 -179.9957 0.0005 0.0068 -179.997 179.9954 -0.0008 -0.0058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.5223032 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClFNC3C3C3C3C3C3HHHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 5.064616 0.000000 5.921127 2.783518 0.000000 4.510721 2.375071 1.410409 0.000000 3.999953 1.340578 2.430848 1.394943 0.000000 4.000321 3.643045 2.427941 1.394760 2.416039 0.000000 2.703194 2.363202 3.706130 2.416091 1.394899 2.789951 0.000000 2.703645 4.130271 3.704125 2.415845 2.789727 1.394880 2.416138 0.000000 1.720943 3.635407 4.200185 2.789779 2.416034 2.416176 1.394967 1.395008 0.000000 4.850987 4.532488 2.668165 2.162226 3.405797 1.086986 3.876878 2.147364 3.396449 0.000000 2.866581 2.594313 4.574682 3.395531 2.146121 3.876777 1.086906 3.406578 2.163518 4.963734 0.000000 2.866958 5.217177 4.572057 3.395423 3.876610 2.146271 3.406481 1.086960 2.163375 2.457069 4.313918 0.000000 6.486494 3.794539 1.011224 2.107757 3.344190 2.633907 4.518904 4.021620 4.787042 2.442020 5.459927 4.714949 0.000000 6.485643 2.463562 1.011370 2.105544 2.634716 3.340688 4.022220 4.516208 4.786028 3.675230 4.716348 5.456897 1.751753 0.000000 3.0078544 0.8664066 0.6726509 -9.95351 -9.91686 -9.91336 -9.91280 -9.18374 -7.00910 -6.99545 -6.99513 -1.14691 -0.85115 -0.82363 -0.76374 -0.69542 -0.66208 -0.58442 -0.55782 -0.50365 -0.49154 -0.46862 -0.43283 -0.42144 -0.42081 -0.40131 -0.36979 -0.35302 -0.34568 -0.32300 -0.31814 -0.26938 -0.25515 -0.23191 -0.17804 -0.04377 -0.02293 0.02120 0.04638 0.09259 0.10721 0.12014 0.12764 0.15534 0.16400 0.16923 0.21075 0.22804 0.25317 0.26278 0.29377 0.32214 0.32394 0.33304 0.35614 0.36247 0.36997 0.38304 0.38501 0.39778 0.40890 0.41962 0.43163 0.44587 0.46992 0.48849 0.51383 0.51431 0.57670 0.61718 0.63258 0.66570 0.67403 0.68965 0.72684 0.78735 0.79642 0.87521 0.89256 0.91107 0.93050 0.94490 0.97109 1.00214 1.02557 1.08349 1.12868 1.14637 1.17891 1.26986 1.39353 1.44152 1.94760 5.87594 5.90778 5.90884 8.85219 22.22947 22.50540 22.56284 22.62567 22.67175 22.77885 31.48737 52.98720 217.76750 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70253 -24.29369 -14.01272 -9.98780 -9.96054 -9.95351 -9.91686 -9.91336 -9.91280 -9.18374 -7.00910 -6.99545 -6.99513 -1.14691 -0.85115 -0.82363 -0.76374 -0.69542 -0.66208 -0.58442 -0.55782 -0.50365 -0.49154 -0.46862 -0.43283 -0.42144 -0.42081 -0.40131 -0.36979 -0.35302 -0.34568 -0.32300 -0.31814 -0.26938 -0.25515 -0.23191 -0.17804 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-0.00040 -0.00039 0.13495 -0.69090 0.26675 -0.00107 1.87546 0.52842 0.20168 0.04778 -0.74231 -0.33116 0.21568 0.53320 -0.00062 -0.60305 0.00034 0.24400 0.00141 -0.19614 -0.02236 -0.06877 -0.00026 -0.13174 0.00469 0.00153 0.13051 0.63294 0.55465 0.42499 0.00011 -0.44152 -0.00275 -0.33423 -0.21193 0.09234 -0.46570 0.21547 0.00090 0.01848 -0.14836 2.44514 -0.15212 -1.27264 0.00185 0.02886 -0.40816 -0.61383 1.00394 0.43609 -0.54246 0.43374 -0.05508 -0.14099 0.10769 -0.36676 0.59470 0.29930 0.00006 0.00612 0.01696 -0.05619 -0.02276 -0.01914 0.02625 0.03071 0.00172 0.00246 -0.02283 0.02945 -0.01159 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74381 1.22406 0.97419 1.01017 1.08574 0.92450 1.78370 1.80278 1.80265 0.22822 0.22696 0.22764 0.68848 0.92790 0.91906 0.53698 0.93662 0.97011 1.13091 0.86137 1.02271 0.90930 1.29832 1.24745 1.40110 0.41964 0.39235 0.49663 1.15901 0.83145 0.80754 0.75837 0.94135 0.98270 1.23379 0.19917 0.21129 0.57993 1.17435 0.81410 0.76691 0.29291 0.84231 0.93939 0.81707 -0.05366 -0.10717 0.19845 1.17429 0.81403 0.77431 0.22661 0.86286 0.80476 0.89949 0.02319 0.00521 0.19705 1.17428 0.81415 0.74779 0.50920 0.91716 0.92509 0.81478 0.08127 0.11914 0.25826 1.17429 0.81412 0.74794 0.51956 0.90461 0.94919 0.80119 -0.00649 0.15924 0.24440 1.17435 0.81410 0.75240 0.50033 0.93226 0.92199 0.78017 0.05896 0.03251 0.22709 1.17430 0.81408 0.74796 0.58819 0.79882 0.95022 0.87138 -0.07620 0.02908 0.25975 0.51694 0.24901 0.51073 0.21831 0.51604 0.23303 0.49635 0.19510 0.49342 0.18577 -2.6417 2.0337 0.0053 3.3339 -54.5701 -52.4557 -61.8495 -3.8422 -0.0173 0.0054 1.7217 3.8360 -5.5577 -3.8422 -0.0173 0.0054 -108.8767 14.9781 -0.0139 -21.2506 13.7985 0.0535 -20.0783 -3.5449 0.0013 -0.0155 -1303.4735 -406.1146 -64.6610 15.3829 -0.1843 6.7102 0.0215 -0.0363 0.0043 -283.2547 -258.4716 -92.3136 0.0422 -0.0381 16.0761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.5223032 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClFNC3C3C3C3C3C3HHHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 5.223222 0.000000 6.059863 2.755312 0.000000 4.672380 2.415909 1.388465 0.000000 4.085147 1.417489 2.436279 1.422215 0.000000 4.120111 3.700146 2.478745 1.423995 2.416660 0.000000 2.795448 2.429459 3.740234 2.490919 1.397596 2.837519 0.000000 2.804443 4.204494 3.761035 2.472105 2.787168 1.411915 2.456544 0.000000 1.824824 3.702522 4.235160 2.847555 2.400757 2.437603 1.410235 1.408713 0.000000 4.975736 4.589766 2.735457 2.180403 3.417502 1.095847 3.933320 2.171293 3.427882 0.000000 2.955008 2.658467 4.601334 3.470031 2.165104 3.930296 1.093016 3.457128 2.197005 5.026137 0.000000 2.935199 5.298217 4.651790 3.460424 3.880880 2.177714 3.444823 1.093723 2.175396 2.500111 4.361458 0.000000 6.665222 3.769613 1.014844 2.099472 3.361812 2.717183 4.580222 4.117738 4.858019 2.549977 5.511134 4.843223 0.000000 6.599246 2.391414 1.016039 2.090356 2.634071 3.387296 4.029771 4.561557 4.801149 3.744570 4.710599 5.524671 1.750448 0.000000 2.9580333 0.8210593 0.6426730 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= 106 106 106 106 106 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 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= 2346 NPrTT= 11831 LenC2= 2201 LenP2D= 7984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.35D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -845.576030283332 -845.608815239722 -0.032784956390 -845.714579282644 -0.105764042922 -845.718473390002 -0.003894107359 -845.730710613474 -0.012237223471 -845.731109552827 -0.000398939354 -845.731134014515 -0.000024461688 -845.731137149706 -0.000003135191 -845.731101023702 0.000036126004 -845.731101059995 -0.000000036293 -845.731100955134 0.000000104862 -845.731101146703 -0.000000191569 -845.731101149885 -0.000000003182 -845.731101149926 -0.000000000041 -845.731101149938 -0.000000000011 -845.731101149938 0.000000000000 -845.731101150 16 8.431645372798e+02 -2.966754460252e+03 7.928173359945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18315010. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03934014e+00 8.00135764e-01 2.09054434e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 9 7 6 6 6 6 6 6 1 1 1 1 1 0.046107891 -0.009815122 -0.000004473 -0.037597827 -0.036982668 0.000008244 0.011859328 -0.006565003 0.000031999 -0.048354476 0.013023244 -0.000029674 0.046744563 0.025751841 -0.000026940 0.011205171 0.006981384 -0.000013909 -0.002019206 -0.012998759 -0.000012089 0.004906276 0.011712823 0.000011282 -0.029755087 0.006640230 0.000041378 -0.003336204 0.004330423 -0.000000155 0.001491317 -0.005177674 0.000005019 0.004773694 0.002659005 -0.000005247 -0.002126707 0.001936175 -0.000001689 -0.003898731 -0.001495898 -0.000003746 0.048354476 0.016970459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.742584092383 -845.742616147996 -0.000032055613 -845.742614521892 0.000001626104 -845.742625291398 -0.000010769506 -845.742625368376 -0.000000076977 -845.742625412242 -0.000000043866 -845.742625416326 -0.000000004085 -845.742625416450 -0.000000000123 -845.742625416477 -0.000000000027 -845.742625416470 0.000000000007 -845.742625416 10 8.425889965931e+02 -2.947154786830e+03 7.834084629065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18314331. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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= 5886 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700095 -24.283250 -14.022931 -9.992425 -9.972112 -9.964476 -9.927738 -9.923414 -9.922331 -9.179066 -7.004918 -6.990944 -6.990838 -1.109231 -0.858648 -0.806033 -0.755251 -0.695622 -0.664960 -0.581625 -0.556333 -0.501776 -0.494503 -0.461998 -0.426313 -0.417555 -0.405498 -0.402361 -0.361766 -0.346406 -0.344439 -0.322429 -0.315538 -0.267185 -0.258824 -0.236020 -0.183887 -0.049940 -0.031849 -0.018645 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0.20105 0.36548 0.19877 -0.39846 0.44153 -0.25779 0.00000 -0.01774 0.01053 -0.05894 -0.03029 -0.03281 0.00014 0.03060 -0.00702 -0.00473 -0.02381 -0.01762 -0.01213 0.00000 -0.00004 0.00024 0.00006 -0.00010 0.00003 -0.00009 -0.00008 -0.00023 -0.00012 0.00001 0.00000 0.00000 0.00247 0.09767 -0.04106 0.05026 0.02086 -0.07289 -0.04195 -0.07848 -0.15423 -0.13644 0.03295 -0.12930 0.07612 -0.02117 0.00001 0.02408 0.06109 0.00000 0.00988 0.00002 -0.00319 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00514 -0.07836 -0.06133 -0.00007 0.14227 0.02192 -0.02333 0.02544 -0.04131 0.01437 -0.03603 0.07019 0.00001 -0.05633 0.00292 0.13696 0.00000 0.06929 -0.03851 -0.05908 0.03853 -0.00011 -0.05311 0.00013 -0.02611 0.12458 -0.15422 -0.06549 0.00006 -0.05726 0.00017 0.07304 -0.08630 -0.06075 0.01600 -0.15840 0.00004 0.17281 0.03141 -0.24360 0.23616 0.69512 -0.00015 -0.33729 -0.04158 0.13394 -0.36253 -0.32971 -0.18234 -0.34444 -0.59935 -0.44947 -0.28012 0.34834 -0.56217 0.10100 0.00000 0.00203 -0.00038 0.01040 0.00696 -0.00051 0.00862 0.00101 0.00973 0.00195 -0.01301 0.00459 0.00196 0.00002 -0.00033 0.00031 0.00094 -0.00043 0.00029 0.00081 0.00029 -0.00017 0.00068 -0.00010 0.00000 -0.00007 0.01321 0.00666 -0.00793 0.00868 0.00408 -0.01884 -0.00598 -0.02349 -0.08651 -0.06492 0.00443 -0.08070 0.06499 0.00420 0.00001 0.06182 0.04015 0.00002 0.05580 0.00001 -0.01057 0.00000 0.00001 0.00000 -0.00003 0.00001 0.03843 -0.54631 -0.30133 -0.00073 1.79686 0.55957 -0.22697 -0.01666 -0.79416 -0.40513 0.28023 0.65633 0.00009 -0.49936 0.00674 0.31942 0.00008 -0.24084 -0.03541 -0.16578 -0.00344 -0.00017 -0.22192 -0.00112 0.20432 0.57378 -0.56813 0.39539 0.00001 -0.48554 0.00140 -0.32622 0.13032 -0.24712 -0.46119 -0.38354 0.00009 0.07736 -0.25575 2.36538 -0.08858 -1.32356 0.00023 0.08154 0.23951 -0.40063 1.15057 0.41723 -0.67495 -0.44348 -0.12129 0.04704 0.04666 -0.34280 0.67256 0.26262 0.00000 0.01591 0.00698 -0.04863 -0.02734 -0.00448 0.03406 0.03178 0.00523 0.00317 -0.01834 0.02438 -0.00990 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22403 0.97450 1.01056 1.08668 0.93024 1.78244 1.80237 1.80276 0.22888 0.22736 0.22793 0.66498 0.91825 0.91680 0.58113 0.95593 0.98716 1.13098 0.86134 1.02402 0.92067 1.27003 1.24440 1.40183 0.43556 0.42081 0.51090 1.15900 0.83145 0.80907 0.75301 0.94643 0.98905 1.22709 0.18948 0.21367 0.56312 1.17437 0.81415 0.76599 0.30155 0.84722 0.92796 0.80760 -0.04968 -0.09131 0.19852 1.17444 0.81400 0.77376 0.31225 0.83730 0.77538 0.89493 0.00682 -0.01260 0.21219 1.17432 0.81420 0.74672 0.52092 0.90143 0.91632 0.81362 0.06324 0.12408 0.26731 1.17432 0.81414 0.74936 0.53199 0.89449 0.95041 0.79712 0.01616 0.15005 0.24057 1.17438 0.81414 0.75331 0.51466 0.92341 0.91657 0.77645 0.06259 0.03440 0.23053 1.17444 0.81409 0.74436 0.62982 0.75031 0.93384 0.86290 -0.05381 -0.03026 0.26066 0.51308 0.25725 0.50543 0.21806 0.51144 0.23697 0.49394 0.19427 0.48884 0.18052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F N C C C C C C H H H H H -0.065841 -0.220554 -0.681382 0.303629 0.211525 -0.342141 -0.318622 -0.200445 -0.086358 0.229669 0.276509 0.251592 0.311787 0.330633 0.00000 -1.19127698e+00 9.27128748e-01 5.38581944e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0279 2.3565 0.0014 3.8369 -54.8797 -52.6341 -62.2684 -4.4775 -0.0036 0.0026 1.7144 3.9600 -5.6743 -4.4775 -0.0036 0.0026 -119.9072 15.4574 0.0006 -21.4310 16.8181 0.0170 -21.6840 -3.3579 0.0040 -0.0073 -1374.2660 -414.0673 -65.4319 15.0026 0.0669 9.1113 -0.0025 0.1226 -0.0175 -296.1322 -272.1609 -94.4184 0.0152 0.0274 17.0809 0 -845.7426254 8.224E-9 3.69E-4 1.274584,2.9441538,-4.2187379,-3.328875,-0.0026918,0.0019335 C01 [X(C6H5Cl1F1N1)] -1.191277 0.9271287 0.0005386 @ -0.000314378 0.000047064 0.000002228 -0.000385755 -0.000523574 -0.000001330 -0.000495905 0.000281159 0.000005710 0.001120482 -0.000495919 -0.000002323 0.000148426 0.001233526 0.000001228 -0.000780921 0.000072683 0.000001500 0.000122274 -0.000562656 0.000001814 0.000583688 -0.000454077 0.000001879 -0.000222271 0.000426447 -0.000003496 0.000146559 -0.000074637 -0.000000828 -0.000012163 0.000158382 -0.000001606 -0.000131840 -0.000022890 -0.000001421 0.000103280 -0.000032030 -0.000003086 0.000118525 -0.000053479 -0.000000268 140.5223032 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClFNC3C3C3C3C3C3HHHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000093898 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H5ClFN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.5223032 0 1 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClFNC3C3C3C3C3C3HHHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-397.inp" -scrdir="/scratch/" chk=000093898-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093898 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 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 (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| 0.001216 0.000373 0.003471 0.001062 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -3.733339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.4146963496 108 248 108 37 37 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 0 140.5223032 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClFNC3C3C3C3C3C3HHHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;; 0.000000 5.223222 0.000000 6.059863 2.755311 0.000000 4.672380 2.415909 1.388465 0.000000 4.085148 1.417489 2.436280 1.422216 0.000000 4.120112 3.700145 2.478745 1.423994 2.416661 0.000000 2.795448 2.429460 3.740234 2.490919 1.397596 2.837519 0.000000 2.804443 4.204494 3.761035 2.472105 2.787168 1.411916 2.456544 0.000000 1.824825 3.702522 4.235160 2.847555 2.400757 2.437603 1.410235 1.408712 0.000000 4.975735 4.589765 2.735457 2.180402 3.417502 1.095846 3.933320 2.171293 3.427881 0.000000 2.955008 2.658467 4.601333 3.470031 2.165103 3.930296 1.093016 3.457128 2.197004 5.026135 0.000000 2.935199 5.298217 4.651791 3.460425 3.880881 2.177715 3.444823 1.093723 2.175395 2.500111 4.361458 0.000000 6.665222 3.769613 1.014844 2.099472 3.361812 2.717183 4.580222 4.117738 4.858019 2.549977 5.511133 4.843223 0.000000 6.599246 2.391414 1.016038 2.090355 2.634071 3.387295 4.029770 4.561557 4.801148 3.744569 4.710598 5.524671 1.750448 0.000000 C6H5ClFN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.5223032 AuxInfo=1/0/N:8,6,7,9,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClFNC3C3C3C3C3C3HHHHH/rB:;;s3;s2s4;s4;s5;s6;s1s7s8;s6;s7;s8;s3;s3;/rC:;;;;;;;;;;;;;; 2.9580335 0.8210592 0.6426730 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= 2346 NPrTT= 11831 LenC2= 2201 LenP2D= 7984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.35D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -845.603510234806 -845.628963865027 -0.025453630221 -845.726247499335 -0.097283634307 -845.728929458596 -0.002681959262 -845.742202019899 -0.013272561303 -845.742598555137 -0.000396535238 -845.742630487709 -0.000031932572 -845.742634780705 -0.000004292996 -845.742600341047 0.000034439658 -845.742600420457 -0.000000079410 -845.742600401653 0.000000018804 -845.742600491238 -0.000000089585 -845.742600497289 -0.000000006051 -845.742600497514 -0.000000000225 -845.742600497548 -0.000000000034 -845.742600497546 0.000000000002 -845.742600498 16 8.425890652524e+02 -2.947154889023e+03 7.834085269234e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18314507. IVT= 55042 IEndB= 55042 NGot= 402653184 MDV= 385272702 LenX= 385272702 LenY= 385260597 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= 5886 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= 402652932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18303445. 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= 5886 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= 5.84D-15 2.22D-09 XBig12= 2.94D+02 1.22D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 5.24D+01 1.57D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 5.41D-01 1.91D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 6.76D-04 4.13D-03. 35 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 1.05D-07 3.62D-05. 7 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 1.08D-11 5.47D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 1.86D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 212 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.235 -4.774 80.356 -0.015 0.003 32.162 248.964 -5.010 164.953 -0.031 0.006 44.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT248.800S 2017-06-29T21:05:06.000+02:00 -100.70010 -24.28325 -14.02293 -9.99242 -9.97211 -9.96447 -9.92773 -9.92341 -9.92232 -9.17907 -7.00492 -6.99095 -6.99084 -1.10923 -0.85864 -0.80603 -0.75525 -0.69562 -0.66496 -0.58162 -0.55633 -0.50177 -0.49450 -0.46200 -0.42631 -0.41755 -0.40550 -0.40236 -0.36177 -0.34640 -0.34444 -0.32243 -0.31554 -0.26718 -0.25882 -0.23602 -0.18389 -0.04994 -0.03185 -0.01864 0.03170 0.07494 0.09453 0.10605 0.12057 0.14493 0.15337 0.16180 0.20200 0.22115 0.24476 0.26218 0.28775 0.32164 0.32173 0.33119 0.34763 0.35355 0.35974 0.37933 0.38176 0.38766 0.40526 0.40534 0.42462 0.44643 0.46421 0.48026 0.51377 0.51547 0.56765 0.60462 0.60908 0.65221 0.66538 0.68880 0.72866 0.78373 0.78738 0.86634 0.88788 0.89940 0.91534 0.94095 0.96202 0.99758 1.02492 1.06450 1.11062 1.15323 1.17627 1.26464 1.38089 1.43063 1.92586 5.87809 5.90931 5.91123 8.79967 22.22374 22.49551 22.55562 22.60839 22.65400 22.75188 31.47773 52.98154 217.70026 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F N C C C C C C H H H H H -0.065842 -0.220546 -0.681406 0.303686 0.211477 -0.342109 -0.318585 -0.200452 -0.086385 0.229653 0.276497 0.251589 0.311783 0.330639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl F N C C C C C C -0.065842 -0.220546 -0.038984 0.303686 0.211477 -0.112456 -0.042088 0.051138 -0.086385 0.00000 -1.23653395e+00 8.65882403e-01 5.37847464e-04 1.25234604e+02 -4.77405408e+00 8.03560915e+01 -1.52418083e-02 3.09870163e-03 3.21624142e+01 -10.2184 -0.0025 -0.0023 -0.0019 5.9569 11.8097 118.2323 206.9898 219.2951 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 118.2314 206.9863 219.2949 274.3515 319.0176 357.1153 366.4100 428.2002 440.0837 450.3208 537.4021 555.9395 631.6695 693.3926 767.0589 795.9258 846.9720 857.7640 921.1726 1011.9093 1060.2154 1137.1480 1169.6141 1248.6870 1328.7273 1381.8371 1420.2315 1502.4943 1580.5831 1618.1880 1646.6844 3137.9933 3172.6319 3183.0846 3571.5360 3713.6455 6.1398 6.6228 10.1380 4.5658 3.4458 12.5105 1.3008 2.2273 5.0062 1.2749 5.7241 4.4292 7.7036 3.7988 5.4221 1.4757 1.3874 6.6002 1.3239 1.6817 1.8245 1.6998 2.1193 1.4324 2.4375 5.0913 5.1354 3.9370 7.4361 1.6587 2.5971 1.0893 1.0957 1.0936 1.0449 1.1045 0.0506 0.1672 0.2872 0.2025 0.2066 0.9400 0.1029 0.2406 0.5713 0.1523 0.9740 0.8065 1.8110 1.0761 1.8796 0.5508 0.5864 2.8611 0.6619 1.0146 1.2083 1.2950 1.7082 1.3159 2.5355 5.7279 6.1029 5.2365 10.9454 2.5591 4.1492 6.3200 6.4978 6.5281 7.8530 8.9749 1.1964 0.9050 0.4444 5.4653 23.4612 5.8943 142.8510 58.0441 2.0385 121.7648 1.5107 14.8083 18.8039 0.0379 27.5641 48.8556 34.4730 35.4013 0.2098 4.9710 9.9292 57.5018 21.0256 5.1616 32.3944 11.1702 5.1009 275.5920 12.6477 21.5351 190.7416 11.9743 3.4523 0.5976 102.6243 36.7080 17 9 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 0.38 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