Gaussian 09 GINC-KIMIK2062 CBGUSER 000103437 EM64L-G09RevD.01 29-Jul-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 218.53990959999987 0 1 AuxInfo=1/0/N:9,10,12,13,7,14,8,11,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:19ClFFFON2C3C3C3C3CC3C3C3HHHHH/rB:;;;;s5;;s6s7;s7;s7;s2s3s4s8;s9;s10;s1s12s13;s9;s10;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8425.inp" -scrdir="/scratch/" chk=000103437.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 000103437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 19 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 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 0 2 0 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 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 R18 R19 1 2 3 4 5 5 6 7 7 7 8 9 9 10 10 12 12 13 13 14 11 11 11 6 19 8 8 9 10 11 12 15 13 16 14 17 14 18 1.7207 1.3576 1.3595 1.359 1.3948 0.972 1.3151 1.4544 1.3948 1.3949 1.5292 1.3949 1.0869 1.3949 1.087 1.3948 1.0869 1.3948 1.0869 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 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 A28 A29 6 5 8 8 9 6 6 7 7 7 12 7 7 13 2 2 2 3 3 4 9 9 14 10 10 14 1 1 12 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 19 8 9 10 10 7 11 11 12 15 15 13 16 16 3 4 8 4 8 8 14 17 17 14 18 18 12 13 13 101.6223 113.0371 120.0162 119.9787 120.005 119.1803 121.6839 119.1143 119.9939 120.6111 119.3951 119.9972 120.6182 119.3845 106.7288 106.7894 111.5337 105.6315 113.3427 112.347 120.0031 119.1877 120.8091 119.9988 119.1949 120.8063 120.0104 119.9877 120.0019 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 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 D35 D36 D37 19 5 5 9 9 10 10 8 8 10 10 8 8 9 9 6 6 6 7 7 7 7 7 15 15 7 7 16 16 9 9 17 17 10 10 18 18 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 7 11 6 11 6 11 12 15 12 15 13 16 13 16 2 3 4 2 3 4 14 17 14 17 14 18 14 18 1 13 1 13 1 12 1 12 -179.9944 -0.0029 178.2953 -91.6523 90.0052 88.3563 -89.9862 -179.9735 -0.0143 0.0179 179.9771 179.983 0.0214 -0.0084 -179.9699 -178.2961 -57.8111 61.8391 0.0033 120.4882 -119.8615 -0.018 179.992 -179.9777 0.0323 -0.001 -179.991 179.9611 -0.029 -179.9742 0.0087 0.0156 179.9985 179.9837 0.0008 -0.0264 179.9907 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 95 114 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4357 LenP2D= 14986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.57D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00664 0.01790 0.02016 0.02145 0.02151 0.02155 0.02157 0.02159 0.02181 0.02187 0.02259 0.03033 0.04600 0.10431 0.11080 0.13882 0.15908 0.15997 0.16004 0.16332 0.17900 0.21986 0.22220 0.23214 0.24323 0.24762 0.25029 0.25517 0.26744 0.28375 0.31904 0.33301 0.35136 0.35172 0.35236 0.35452 0.38045 0.41818 0.43112 0.44016 0.45456 0.46560 0.46931 0.48708 0.49884 0.50124 0.51852 0.53266 0.55041 0.76089 RFO step: Lambda=-1.76694118D-07. 1 2 0.00096537 0.00000062 0.00000030 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A28 A29 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 D35 D36 D37 3.43450 2.68416 2.63792 2.70127 2.72121 1.87631 2.50423 2.80073 2.69900 2.69797 2.88855 2.65943 2.06469 2.66187 2.05943 2.66150 2.06616 2.66019 2.06664 1.78429 1.98812 2.10140 2.11982 2.06192 2.29602 1.91850 2.06865 2.11446 2.10817 2.06047 2.11166 2.09347 2.07805 1.85920 1.84544 1.94684 1.85401 1.99987 1.94867 2.07799 2.10230 2.10290 2.08022 2.10036 2.10260 2.08034 2.08279 2.12005 3.09010 0.00861 -3.12649 -2.78613 0.34851 0.36611 -2.78243 -3.13501 0.02076 -0.00372 -3.13113 3.12385 -0.01331 -0.00733 3.13870 -2.30958 -0.19555 1.91302 0.83754 2.95158 -1.22304 0.00888 -3.13387 3.13668 -0.00608 0.01292 -3.13363 -3.13307 0.00357 3.13865 -0.00317 -0.00179 3.13958 3.13374 -0.00763 -0.00289 3.13892 -0.00002 0.00007 0.00003 -0.00011 -0.00011 -0.00002 0.00007 0.00000 -0.00011 0.00002 0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00006 -0.00001 0.00001 -0.00001 0.00003 0.00007 -0.00010 0.00008 0.00003 0.00004 -0.00007 0.00003 0.00003 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 -0.00011 -0.00003 -0.00002 0.00006 -0.00008 -0.00008 0.00003 0.00009 0.00003 -0.00001 0.00003 -0.00002 -0.00007 -0.00002 -0.00002 -0.00003 -0.00013 0.00002 -0.00008 0.00008 0.00000 -0.00003 -0.00012 0.00015 0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00006 -0.00004 0.00010 -0.00006 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00006 -0.00054 -0.00055 -0.00021 -0.00042 -0.00079 -0.00007 -0.00044 0.00030 0.00016 -0.00004 -0.00019 -0.00011 -0.00026 0.00024 0.00009 0.00037 0.00046 0.00044 0.00067 0.00075 0.00073 -0.00013 -0.00009 0.00001 0.00005 -0.00025 -0.00012 -0.00010 0.00002 0.00001 0.00012 -0.00004 0.00008 0.00018 0.00007 0.00006 -0.00006 -0.00016 0.00018 0.00004 -0.00018 -0.00026 -0.00001 0.00009 0.00000 -0.00016 0.00006 0.00009 0.00006 -0.00001 -0.00003 -0.00003 -0.00007 -0.00002 0.00006 0.00000 0.00037 0.00024 -0.00017 0.00010 0.00007 0.00007 -0.00027 0.00020 0.00008 -0.00003 -0.00005 -0.00014 0.00013 0.00001 -0.00021 0.00012 -0.00005 -0.00007 -0.00001 0.00021 -0.00012 0.00005 0.00007 0.00006 -0.00001 -0.00005 -0.00001 -0.00004 0.00005 -0.00035 0.00047 0.00113 -0.00043 -0.00114 -0.00056 -0.00127 -0.00012 0.00030 0.00001 0.00043 -0.00019 0.00016 -0.00032 0.00003 0.00019 -0.00013 -0.00007 0.00075 0.00043 0.00049 0.00030 0.00008 -0.00011 -0.00033 0.00032 0.00006 -0.00003 -0.00028 -0.00001 -0.00030 0.00021 -0.00009 -0.00030 0.00000 -0.00004 0.00025 -0.00013 0.00015 0.00007 -0.00029 -0.00029 -0.00004 0.00015 -0.00008 -0.00023 0.00009 0.00018 0.00008 -0.00002 0.00000 -0.00006 -0.00014 -0.00004 0.00004 -0.00003 0.00024 0.00026 -0.00025 0.00018 0.00007 0.00003 -0.00039 0.00035 0.00011 -0.00008 -0.00003 -0.00016 0.00015 0.00001 -0.00017 0.00014 -0.00011 -0.00011 0.00010 0.00015 -0.00017 0.00009 0.00008 0.00003 -0.00001 -0.00002 -0.00006 -0.00005 0.00011 -0.00089 -0.00008 0.00092 -0.00085 -0.00193 -0.00063 -0.00171 0.00018 0.00046 -0.00003 0.00024 -0.00030 -0.00010 -0.00008 0.00012 0.00056 0.00032 0.00036 0.00142 0.00118 0.00122 0.00016 -0.00001 -0.00011 -0.00028 0.00007 -0.00006 -0.00013 -0.00026 0.00000 -0.00018 0.00017 -0.00001 -0.00011 0.00007 0.00001 0.00020 3.43437 2.68431 2.63799 2.70098 2.72092 1.87627 2.50438 2.80065 2.69876 2.69806 2.88873 2.65952 2.06468 2.66187 2.05937 2.66136 2.06613 2.66023 2.06661 1.78453 1.98838 2.10115 2.11999 2.06199 2.29605 1.91811 2.06900 2.11457 2.10809 2.06043 2.11150 2.09362 2.07806 1.85903 1.84558 1.94674 1.85389 1.99997 1.94882 2.07782 2.10238 2.10298 2.08025 2.10035 2.10258 2.08028 2.08274 2.12016 3.08921 0.00852 -3.12557 -2.78699 0.34658 0.36548 -2.78414 -3.13483 0.02122 -0.00375 -3.13089 3.12355 -0.01341 -0.00741 3.13882 -2.30902 -0.19522 1.91338 0.83896 2.95276 -1.22182 0.00905 -3.13388 3.13657 -0.00636 0.01299 -3.13369 -3.13320 0.00331 3.13864 -0.00335 -0.00162 3.13957 3.13362 -0.00757 -0.00288 3.13912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000034 0.002886 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.093636e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 6 7 7 7 8 9 9 10 10 12 12 13 13 14 11 11 11 6 19 8 8 9 10 11 12 15 13 16 14 17 14 18 1.8175 1.4204 1.3959 1.4295 1.44 0.9929 1.3252 1.4821 1.4282 1.4277 1.5286 1.4073 1.0926 1.4086 1.0898 1.4084 1.0934 1.4077 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 A28 A29 6 5 8 8 9 6 6 7 7 7 12 7 7 13 2 2 2 3 3 4 9 9 14 10 10 14 1 1 12 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 19 8 9 10 10 7 11 11 12 15 15 13 16 16 3 4 8 4 8 8 14 17 17 14 18 18 12 13 13 102.2323 113.9111 120.4016 121.4566 118.1391 131.5522 109.9219 118.5249 121.1495 120.7895 118.0561 120.989 119.9471 119.0634 106.5244 105.7361 111.5458 106.2267 114.5841 111.6504 119.06 120.4527 120.4873 119.1877 120.3415 120.4701 119.1948 119.3352 121.47 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 19 5 5 9 9 10 10 8 8 10 10 8 8 9 9 6 6 6 7 7 7 7 7 15 15 7 7 16 16 9 9 17 17 10 10 18 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 7 11 6 11 6 11 12 15 12 15 13 16 13 16 2 3 4 2 3 4 14 17 14 17 14 18 14 18 1 13 1 13 1 12 1 177.0496 0.4932 -179.1348 -159.6337 19.9682 20.9764 -159.4217 -179.6227 1.1897 -0.2129 -179.4006 178.9834 -0.7626 -0.4198 179.8342 -132.3291 -11.204 109.6079 47.9877 169.1129 -70.0752 0.509 -179.5575 179.7182 -0.3483 0.7403 -179.5439 -179.5115 0.2043 179.8311 -0.1816 -0.1023 179.885 179.5498 -0.4374 -0.1656 -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|-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 0 0 218.53990959999987 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0.22574 0.51525 0.22570 0.48987 0.12116 0.9253 2.6209 -0.0169 2.7795 -97.5234 -79.5516 -78.3730 -4.6660 -0.0070 0.2671 -12.3740 5.5977 6.7763 -4.6660 -0.0070 0.2671 -103.1915 55.8276 -0.2760 -54.5147 7.3352 -0.1287 -20.8009 1.4363 -0.4012 0.5971 -3527.0322 -434.1593 -355.1527 73.6866 -2.0420 -3.0216 -2.0518 -1.6700 1.2472 -664.1799 -607.9958 -179.7261 0.7406 -0.5007 17.1235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.53990959999987 AuxInfo=1/0/N:9,10,12,13,7,14,8,11,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:19ClFFFON2C3C3C3C3CC3C3C3HHHHH/rB:;;;;s5;;s6s7;s7;s7;s2s3s4s8;s9;s10;s1s12s13;s9;s10;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.759517 0.000000 8.321488 2.256997 0.000000 7.109278 2.272041 2.259898 0.000000 6.831431 4.636857 4.007363 4.503576 0.000000 7.086752 3.431191 2.572692 3.273507 1.440005 0.000000 4.647692 2.957108 3.806471 3.149554 2.899349 2.560889 0.000000 6.129668 2.438996 2.461809 2.447875 2.318757 1.325181 1.482080 0.000000 4.099430 2.982615 4.358847 3.035085 4.277988 3.781752 1.428247 2.525644 0.000000 4.102418 4.186002 4.953008 4.551730 2.801241 3.139945 1.427702 2.538374 2.449810 0.000000 6.978426 1.420396 1.395929 1.429452 3.672149 2.339444 2.587804 1.528556 2.970580 3.885062 0.000000 2.789966 4.195803 5.752988 4.359862 5.235952 5.004610 2.469786 3.822290 1.407311 2.830066 4.365318 0.000000 2.791354 5.119505 6.215371 5.528058 4.117396 4.538860 2.468476 3.830545 2.827025 1.408601 5.032958 2.456688 0.000000 1.817457 5.108583 6.533795 5.433058 5.153744 5.291795 2.830236 4.312224 2.426849 2.428954 5.208726 1.408404 1.407710 0.000000 4.939513 2.573049 3.992012 2.313703 4.829950 4.046485 2.198004 2.758636 1.092589 3.450974 2.624576 2.149573 3.919293 3.406883 0.000000 4.950771 4.676857 5.063944 5.075077 2.150149 2.890782 2.186191 2.763782 3.442983 1.089804 4.236196 3.919804 2.159458 3.412782 4.364020 0.000000 2.921589 4.690433 6.385844 4.764203 6.267583 5.936623 3.460910 4.700431 2.176163 3.923402 4.994052 1.093366 3.445449 2.177517 2.475444 5.013106 0.000000 2.923988 6.099863 7.110905 6.567882 4.559045 5.233177 3.459506 4.712523 3.920620 2.176353 6.003182 3.445677 1.093620 2.176920 5.012818 2.490466 4.345763 0.000000 7.787584 5.299581 4.289660 5.078250 0.992898 1.914505 3.863541 3.089060 5.224935 3.774089 4.252494 6.218828 5.060730 6.133740 5.702119 3.026091 7.240403 5.415521 0.000000 1.1840178 0.3036436 0.2557534 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4328 LenP2D= 14807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.10D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1196.19886135819 -1196.21418697743 -0.015325619246 -1196.40274703047 -0.188560053036 -1196.40677825738 -0.004031226908 -1196.42774942318 -0.020971165802 -1196.42952667169 -0.001777248511 -1196.43009638724 -0.000569715550 -1196.43012878192 -0.000032394686 -1196.43013017009 -0.000001388162 -1196.43003020899 0.000099961101 -1196.43003022146 -0.000000012470 -1196.43003032061 -0.000000099149 -1196.43003055803 -0.000000237420 -1196.43003056348 -0.000000005457 -1196.43003056527 -0.000000001784 -1196.43003056540 -0.000000000135 -1196.43003056540 0.000000000004 -1196.43003057 17 1.192920225722e+03 -4.801273165282e+03 1.424519317203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64059486e-01 1.03115390e+00 -6.65506925e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 9 9 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.044343911 -0.007828175 0.000267303 0.025783691 -0.034131460 0.001272799 -0.024896157 0.004469696 0.040013049 -0.025956830 0.001305213 -0.041556763 0.022394261 0.000177410 -0.000667771 -0.041609485 -0.025402375 0.000692204 0.003839479 -0.013162281 -0.000274000 0.001570349 0.011745333 0.002686008 0.001105937 -0.000762205 -0.008476117 0.001146505 -0.000227367 0.008675001 0.017171450 0.040524439 -0.002213679 0.003962570 -0.000567958 -0.012972557 0.003626996 0.000162628 0.012983519 -0.028822121 0.005083198 -0.000259993 -0.002966755 0.000357785 -0.004458468 -0.002920021 0.000619842 0.004349992 0.004335971 -0.000883412 -0.003583200 0.004339418 -0.000679956 0.003687491 -0.006449168 0.019199644 -0.000164817 0.044343911 0.016524465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.45705229700 -1196.45718329653 -0.000130999533 -1196.45718263398 0.000000662550 -1196.45717313036 0.000009503615 -1196.45717207345 0.000001056912 -1196.45717346423 -0.000001390780 -1196.45717345637 0.000000007860 -1196.45717346653 -0.000000010159 -1196.45717346718 -0.000000000648 -1196.45717346737 -0.000000000191 -1196.45717346740 -0.000000000026 -1196.45717347 11 1.191931374070e+03 -4.761062036153e+03 1.405058134808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 402653184 MDV= 323662168 LenX= 323662168 LenY= 323636763 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 V V V V V V V V V V V V V V V V V V V -100.718949 -24.316195 -24.313891 -24.312778 -18.846183 -14.095225 -10.168707 -9.997605 -9.988865 -9.958946 -9.940922 -9.939447 -9.939094 -9.937888 -9.197950 -7.023703 -7.010126 -7.009488 -1.201610 -1.125742 -1.119629 -1.032137 -0.852928 -0.827839 -0.781470 -0.713639 -0.706923 -0.676681 -0.595927 -0.584036 -0.566354 -0.535264 -0.527685 -0.507688 -0.494261 -0.450876 -0.450174 -0.435542 -0.415224 -0.407148 -0.401083 -0.398074 -0.393771 -0.370717 -0.369141 -0.367228 -0.364815 -0.354408 -0.353537 -0.335669 -0.314961 -0.283217 -0.275827 -0.264929 -0.258035 -0.233902 -0.117219 -0.067448 -0.046873 -0.028453 -0.017002 0.025286 0.038205 0.050622 0.057910 0.090569 0.091441 0.129520 0.138519 0.147012 0.155502 0.172305 0.188791 0.199789 0.230581 0.246927 0.250765 0.269163 0.278572 0.282157 0.303265 0.322842 0.332205 0.336599 0.348603 0.354560 0.358785 0.371867 0.382535 0.388514 0.395293 0.403042 0.413132 0.426230 0.440400 0.457051 0.477322 0.500745 0.509249 0.538810 0.563681 0.573947 0.590430 0.610139 0.623175 0.642950 0.668028 0.677053 0.696295 0.701146 0.723999 0.748242 0.770668 0.789098 0.823058 0.833540 0.872077 0.886187 0.930165 0.933446 0.951428 0.968218 0.977301 1.005180 1.037397 1.056715 1.076410 1.098828 1.118699 1.144067 1.157076 1.217421 1.270422 1.344660 1.365225 1.448035 1.588364 1.768676 1.875938 2.165476 5.859430 5.891757 5.893873 8.791852 22.201456 22.377594 22.478315 22.541574 22.562294 22.652193 22.673799 22.748044 31.443557 41.407438 52.885765 52.940765 53.046212 217.693690 137.016876 37.166134 37.166733 37.167042 29.117751 22.047149 15.964985 15.952931 15.956441 15.955125 15.954229 15.954361 15.954473 15.954386 21.398104 20.479062 20.497411 20.497790 3.289627 3.866798 3.879472 2.507626 2.091284 1.954407 2.267842 1.787106 1.966850 2.415194 2.287617 1.542438 1.971710 2.130916 2.698051 1.845261 2.177237 1.768826 1.742498 1.671820 1.629773 1.857206 2.410627 2.847978 2.104373 2.012539 2.852203 2.789571 2.626316 3.287261 2.267714 1.699735 1.801168 2.385582 2.101778 2.150299 1.239623 1.838379 2.002126 1.423408 1.963375 2.675870 2.958556 2.388270 4.206299 2.498645 2.736007 1.643120 2.139460 1.373596 1.457850 1.902738 1.762787 1.168167 1.840801 1.189175 1.966355 1.385513 1.639820 1.506859 1.429328 1.415468 1.396970 1.509957 1.746558 1.950082 1.681772 1.930504 1.758276 1.894570 1.985896 2.050889 2.003661 1.722355 2.192096 2.155361 1.787526 2.088769 1.689749 2.620153 2.792877 2.183907 2.282662 2.379136 3.362689 2.584489 2.557632 2.576240 2.416490 3.139130 2.480217 2.390481 2.746168 2.877248 3.139562 3.100280 3.118278 3.085814 2.683442 3.102884 3.187165 2.991059 3.167048 3.103444 3.052486 3.190023 3.177763 3.017135 3.443530 3.432568 3.133283 3.394914 3.380196 2.724099 3.137098 2.822229 4.003780 3.047373 4.695891 6.259681 6.441466 6.465848 16.518504 16.514012 16.580644 34.860759 57.409588 57.393304 57.407921 57.407320 57.401865 57.391808 57.397487 57.381675 80.064462 105.851605 135.443066 135.434977 135.433160 561.920669 1.191931374070D+03 PT2047.100S 2017-07-29T20:50:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N C C C C C C C C H H H H H 0.006626 -0.125393 -0.129325 -0.130215 -0.364318 0.010338 0.352539 -0.147378 -0.342008 -0.340107 0.330952 -0.182490 -0.183066 -0.170921 0.254179 0.253547 0.259017 0.259051 0.388970 0.00000 -14.09522 -10.16871 -9.99760 -9.98887 -9.95895 -9.94092 -9.93945 -9.93909 -9.93789 -9.19795 -7.02370 -7.01013 -7.00949 -1.20161 -1.12574 -1.11963 -1.03214 -0.85293 -0.82784 -0.78147 -0.71364 -0.70692 -0.67668 -0.59593 -0.58404 -0.56635 -0.53526 -0.52768 -0.50769 -0.49426 -0.45088 -0.45017 -0.43554 -0.41522 -0.40715 -0.40108 -0.39807 -0.39377 -0.37072 -0.36914 -0.36723 -0.36482 -0.35441 -0.35354 -0.33567 -0.31496 -0.28322 -0.27583 -0.26493 -0.25804 -0.23390 -0.11722 -0.06745 -0.04687 -0.02845 -0.01700 0.02529 0.03820 0.05062 0.05791 0.09057 0.09144 0.12952 0.13852 0.14701 0.15550 0.17230 0.18879 0.19979 0.23058 0.24693 0.25077 0.26916 0.27857 0.28216 0.30326 0.32284 0.33221 0.33660 0.34860 0.35456 0.35878 0.37187 0.38254 0.38851 0.39529 0.40304 0.41313 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97468 1.01026 1.09009 0.92765 1.78263 1.80179 1.80301 0.22879 0.22763 0.22737 0.66816 0.90842 0.92584 0.57232 0.95267 0.96661 1.13104 0.86123 1.03131 0.91447 1.40228 1.11146 1.39267 0.49490 0.32700 0.48978 1.13103 0.86120 1.03421 0.90633 1.09961 1.41168 1.39887 0.31278 0.48865 0.48277 1.13104 0.86124 1.03009 0.91918 1.40912 1.40992 1.08544 0.50308 0.49972 0.32113 1.13251 0.85924 0.96512 0.93381 1.13453 1.03460 1.21331 0.38611 0.30396 0.45091 1.16025 0.82970 0.93239 0.82663 1.07476 0.83244 0.84265 0.22661 0.10420 0.20638 1.17433 0.81398 0.75214 0.43175 0.87325 0.85473 0.88243 -0.10171 0.07333 -0.09703 1.17432 0.81398 0.76860 0.37050 0.90667 0.84965 0.83289 0.08937 0.03751 0.17077 1.17439 0.81399 0.75562 0.57366 0.92924 0.80857 0.86973 0.06730 0.16630 0.15292 1.17440 0.81400 0.75810 0.55690 0.90967 0.82328 0.87192 0.01814 0.19958 0.18166 1.17489 0.81371 0.81397 0.35671 0.77302 0.77206 0.73310 0.08809 0.09285 0.07865 1.17437 0.81407 0.75309 0.52753 0.90968 0.83506 0.87637 -0.00876 0.20174 0.13866 1.17437 0.81407 0.75229 0.53459 0.92830 0.82100 0.87083 0.06645 0.13964 0.12104 1.17453 0.81396 0.75524 0.64012 0.76267 0.85583 0.90733 -0.03830 0.14976 0.08143 0.51306 0.22229 0.51024 0.19832 0.51048 0.22763 0.51075 0.22812 0.47813 0.12709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N C C C C C C C C H H H H H -0.035767 -0.156126 -0.127144 -0.169956 -0.414075 -0.036031 0.342813 -0.014266 -0.311715 -0.307643 0.302963 -0.221799 -0.222575 -0.102565 0.264644 0.291439 0.261886 0.261133 0.394786 0.00000 3.58234006e-01 8.92891471e-01 6.07859598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9105 2.2695 1.5450 2.8925 -96.4282 -79.2489 -81.0318 -4.7348 -3.0672 8.2916 -10.8586 6.3208 4.5378 -4.7348 -3.0672 8.2916 -117.2761 34.1610 33.1532 -54.5709 16.4138 22.6099 -32.9128 8.1221 24.0622 -1.0959 -3761.0987 -522.1469 -464.0552 168.9047 -23.4619 77.3744 -98.1736 -48.7338 -135.6150 -663.1942 -649.4184 -137.0174 -15.5146 -53.4084 31.0541 0 -1196.4571735 8.76E-9 5.69E-5 -8.0730907,4.6993289,3.3737618,-3.5201945,-2.2803913,6.1645746 C01 [X(C8H5Cl1F3N1O1)] 0.358234 0.8928915 0.6078596 @ -0.000023165 0.000003911 0.000002992 0.000004431 -0.000057723 0.000031716 -0.000029177 -0.000010208 -0.000006064 -0.000019381 -0.000006768 0.000108519 -0.000118172 -0.000047257 -0.000050909 0.000048030 0.000092776 0.000083518 0.000067015 -0.000009285 -0.000069531 0.000091089 -0.000135698 -0.000000027 -0.000094317 0.000066072 0.000101952 -0.000007536 0.000045401 0.000035989 -0.000008309 0.000113642 -0.000185547 0.000104508 -0.000016613 -0.000018807 0.000009586 -0.000008460 0.000018023 -0.000053559 -0.000032296 -0.000032378 -0.000007024 0.000014755 -0.000003289 0.000017133 -0.000017149 -0.000006848 -0.000003588 0.000003149 0.000014213 -0.000003400 -0.000004837 -0.000009081 0.000025837 0.000006587 -0.000014442 218.53990959999987 AuxInfo=1/0/N:9,10,12,13,7,14,8,11,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:19ClFFFON2C3C3C3C3CC3C3C3HHHHH/rB:;;;;s5;;s6s7;s7;s7;s2s3s4s8;s9;s10;s1s12s13;s9;s10;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000103437 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5ClF3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.53990959999987 0 1 AuxInfo=1/0/N:9,10,12,13,7,14,8,11,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:19ClFFFON2C3C3C3C3CC3C3C3HHHHH/rB:;;;;s5;;s6s7;s7;s7;s2s3s4s8;s9;s10;s1s12s13;s9;s10;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18925.inp" -scrdir="/scratch/" chk=000103437-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 000103437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 19 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 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 0 2 0 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 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| 0.000174 0.000059 0.078401 0.030032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.264318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.6153427823 158 368 158 56 56 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.53990959999987 AuxInfo=1/0/N:9,10,12,13,7,14,8,11,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:19ClFFFON2C3C3C3C3CC3C3C3HHHHH/rB:;;;;s5;;s6s7;s7;s7;s2s3s4s8;s9;s10;s1s12s13;s9;s10;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.759516 0.000000 8.321488 2.256997 0.000000 7.109278 2.272041 2.259899 0.000000 6.831431 4.636857 4.007363 4.503577 0.000000 7.086752 3.431190 2.572692 3.273507 1.440006 0.000000 4.647692 2.957108 3.806472 3.149554 2.899349 2.560890 0.000000 6.129668 2.438995 2.461809 2.447875 2.318757 1.325181 1.482081 0.000000 4.099430 2.982615 4.358847 3.035085 4.277988 3.781752 1.428247 2.525644 0.000000 4.102418 4.186002 4.953009 4.551730 2.801241 3.139946 1.427703 2.538374 2.449811 0.000000 6.978425 1.420396 1.395930 1.429453 3.672149 2.339443 2.587803 1.528555 2.970580 3.885062 0.000000 2.789966 4.195802 5.752988 4.359861 5.235952 5.004609 2.469785 3.822290 1.407311 2.830066 4.365318 0.000000 2.791353 5.119504 6.215371 5.528058 4.117397 4.538861 2.468476 3.830546 2.827025 1.408601 5.032958 2.456688 0.000000 1.817457 5.108583 6.533795 5.433058 5.153744 5.291795 2.830236 4.312225 2.426850 2.428954 5.208726 1.408404 1.407709 0.000000 4.939513 2.573049 3.992013 2.313703 4.829950 4.046485 2.198004 2.758636 1.092588 3.450974 2.624576 2.149572 3.919292 3.406883 0.000000 4.950771 4.676856 5.063945 5.075077 2.150149 2.890782 2.186192 2.763782 3.442983 1.089803 4.236196 3.919803 2.159459 3.412782 4.364020 0.000000 2.921589 4.690433 6.385845 4.764203 6.267584 5.936623 3.460910 4.700431 2.176163 3.923403 4.994052 1.093366 3.445449 2.177517 2.475443 5.013106 0.000000 2.923988 6.099863 7.110905 6.567882 4.559045 5.233177 3.459506 4.712523 3.920620 2.176353 6.003181 3.445677 1.093620 2.176920 5.012817 2.490466 4.345763 0.000000 7.787584 5.299580 4.289659 5.078250 0.992898 1.914505 3.863541 3.089060 5.224935 3.774089 4.252493 6.218827 5.060731 6.133740 5.702118 3.026091 7.240403 5.415522 0.000000 C8H5ClF3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.53990959999987 AuxInfo=1/0/N:9,10,12,13,7,14,8,11,1,2,3,4,6,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.2/rA:19ClFFFON2C3C3C3C3CC3C3C3HHHHH/rB:;;;;s5;;s6s7;s7;s7;s2s3s4s8;s9;s10;s1s12s13;s9;s10;s12;s13;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.1840179 0.3036436 0.2557534 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= 4851 NPrTT= 25061 LenC2= 4328 LenP2D= 14807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.10D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1196.23406295779 -1196.20911819167 0.024944766128 -1196.42314679292 -0.214028601253 -1196.42950736089 -0.006360567973 -1196.45595835689 -0.026450995996 -1196.45701043620 -0.001052079310 -1196.45706880793 -0.000058371731 -1196.45708501192 -0.000016203989 -1196.45708874290 -0.000003730986 -1196.45712855258 -0.000039809675 -1196.45712798537 0.000000567208 -1196.45712864940 -0.000000664028 -1196.45712877202 -0.000000122618 -1196.45712880205 -0.000000030029 -1196.45712880272 -0.000000000668 -1196.45712880277 -0.000000000051 -1196.45712880278 -0.000000000011 -1196.45712880 17 1.191931416478e+03 -4.761062032264e+03 1.405058144201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 402653184 MDV= 323661912 LenX= 323661912 LenY= 323636507 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911325. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.52D-15 1.67D-09 XBig12= 4.63D+02 1.73D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.52D-15 1.67D-09 XBig12= 1.18D+02 1.82D+00. 57 vectors produced by pass 2 Test12= 9.52D-15 1.67D-09 XBig12= 8.00D-01 1.52D-01. 57 vectors produced by pass 3 Test12= 9.52D-15 1.67D-09 XBig12= 1.38D-03 6.03D-03. 54 vectors produced by pass 4 Test12= 9.52D-15 1.67D-09 XBig12= 3.38D-07 5.74D-05. 14 vectors produced by pass 5 Test12= 9.52D-15 1.67D-09 XBig12= 4.25D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.67D-09 XBig12= 1.36D-14 3.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 299 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.265 -20.723 116.892 3.939 5.951 51.065 340.709 -59.749 259.565 10.364 16.951 83.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT672.400S 2017-07-29T20:53:33.000+02:00 -100.71896 -24.31619 -24.31389 -24.31278 -18.84618 -14.09523 -10.16871 -9.99761 -9.98887 -9.95894 -9.94092 -9.93944 -9.93909 -9.93788 -9.19796 -7.02371 -7.01013 -7.00950 -1.20161 -1.12574 -1.11963 -1.03214 -0.85293 -0.82784 -0.78147 -0.71364 -0.70692 -0.67668 -0.59592 -0.58404 -0.56635 -0.53526 -0.52768 -0.50768 -0.49426 -0.45088 -0.45017 -0.43554 -0.41523 -0.40715 -0.40108 -0.39807 -0.39377 -0.37071 -0.36914 -0.36722 -0.36481 -0.35441 -0.35354 -0.33567 -0.31496 -0.28321 -0.27583 -0.26493 -0.25803 -0.23390 -0.11722 -0.06745 -0.04687 -0.02845 -0.01700 0.02529 0.03821 0.05062 0.05791 0.09058 0.09144 0.12952 0.13852 0.14701 0.15550 0.17231 0.18879 0.19979 0.23059 0.24697 0.25079 0.26917 0.27860 0.28216 0.30324 0.32287 0.33222 0.33662 0.34859 0.35455 0.35878 0.37186 0.38255 0.38853 0.39531 0.40307 0.41314 0.42623 0.44041 0.45703 0.47732 0.50076 0.50925 0.53883 0.56366 0.57395 0.59044 0.61013 0.62317 0.64295 0.66802 0.67704 0.69630 0.70114 0.72400 0.74825 0.77068 0.78909 0.82306 0.83355 0.87208 0.88621 0.93016 0.93346 0.95143 0.96823 0.97731 1.00518 1.03738 1.05669 1.07639 1.09882 1.11869 1.14407 1.15707 1.21743 1.27043 1.34468 1.36521 1.44805 1.58836 1.76867 1.87595 2.16548 5.85942 5.89177 5.89387 8.79184 22.20146 22.37760 22.47832 22.54158 22.56230 22.65219 22.67380 22.74805 31.44355 41.40744 52.88577 52.94077 53.04621 217.69368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N C C C C C C C C H H H H H -0.035770 -0.156106 -0.127140 -0.169958 -0.414063 -0.035987 0.342959 -0.014320 -0.311878 -0.307535 0.302920 -0.221778 -0.222629 -0.102557 0.264646 0.291399 0.261866 0.261147 0.394784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F F O N C C C C C C C C -0.035770 -0.156106 -0.127140 -0.169958 -0.019278 -0.035987 0.342959 -0.014320 -0.047233 -0.016136 0.302920 0.040088 0.038518 -0.102557 0.00000 2.90495083e-01 1.09449263e+00 -1.13265632e-01 1.74265460e+02 -2.07228803e+01 1.16891533e+02 3.93892515e+00 5.95074114e+00 5.10652171e+01 -7.1896 -4.9726 -0.0020 -0.0017 -0.0008 4.1114 26.5708 58.3113 70.6396 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 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|A|A|A|A|A|A 26.5434 58.2867 70.6337 124.6264 169.2776 203.1337 229.7559 266.3929 277.6017 326.3718 344.0160 370.9729 400.3350 404.3154 445.9154 490.6832 497.3187 513.3016 592.8561 622.3324 637.4460 655.7769 722.3513 734.8738 823.5168 838.2328 877.9907 947.5568 957.5826 973.0667 979.1149 1000.7232 1061.0804 1081.2416 1126.7463 1150.6105 1212.5173 1278.4630 1308.1248 1315.3238 1371.4679 1407.7112 1480.1356 1564.8537 1574.9373 1597.6970 3166.2128 3167.8576 3187.0616 3210.0576 3547.8723 5.0630 10.5133 9.4725 12.6672 11.0538 10.2709 8.1976 8.9021 12.3816 5.6677 12.4698 10.5515 4.9591 4.2414 4.5284 7.2856 3.6699 1.4899 7.6102 7.6041 12.0150 5.4886 3.7970 6.3606 1.3026 1.5748 10.7289 3.5411 2.2068 1.4286 4.4193 4.2100 9.1296 3.1130 1.4422 4.0363 1.1763 4.7493 1.4049 1.3304 5.9260 3.1040 2.2061 6.2525 7.0910 5.9158 1.0895 1.0917 1.0963 1.0945 1.0675 0.0021 0.0210 0.0278 0.1159 0.1866 0.2497 0.2550 0.3722 0.5622 0.3557 0.8695 0.8556 0.4683 0.4085 0.5305 1.0335 0.5348 0.2313 1.5760 1.7352 2.8765 1.3907 1.1673 2.0238 0.5205 0.6520 4.8729 1.8733 1.1923 0.7970 2.4962 2.4841 6.0562 2.1442 1.0788 3.1484 1.0189 4.5736 1.4164 1.3561 6.5673 3.6240 2.8475 9.0209 10.3629 8.8972 6.4351 6.4550 6.5611 6.6452 7.9169 0.2647 0.0005 0.3124 0.5985 0.0289 0.7914 2.2584 2.4440 0.8543 0.8486 3.6047 0.3273 8.8597 4.5845 28.5252 4.4499 2.6760 116.0665 22.6804 4.5097 27.9682 25.4444 12.3157 7.5004 3.9208 53.1554 221.9133 148.7488 78.8194 21.3727 190.4013 10.0082 65.1529 103.2870 0.8298 103.5905 1.0557 62.0726 129.5424 1.2625 23.0583 3.5587 63.3336 5.5790 3.9119 76.2444 0.7404 1.1272 0.8456 2.2709 92.9857 17 9 9 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.01 -0.01 -0.05 -0.10 0.00 0.00 -0.03 -0.01 -0.17 0.11 0.00 -0.03 -0.05 0.04 0.20 -0.01 0.00 0.11 0.00 0.00 0.03 0.01 0.00 0.04 0.00 -0.05 0.23 0.03 0.05 -0.19 0.00 0.00 -0.04 0.00 -0.06 0.21 0.03 0.05 -0.22 0.01 -0.01 -0.01 -0.01 -0.10 0.40 0.04 0.09 -0.35 -0.02 -0.10 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