Gaussian 09 GINC-KIMIK2035 CBGUSER 000237238 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.53240319999998 0 1 AuxInfo=1/0/N:7,9,6,11,5,8,10,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s6;s7;s9;s4;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13236.inp" -scrdir="/scratch/" chk=000237238.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000237238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 19 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 15.9949146 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 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 8 10 11 5 11 15 6 7 8 12 9 13 10 10 14 16 1.7118 1.331 1.2122 1.4296 1.4133 1.0225 1.4127 1.4094 1.3924 1.0891 1.3944 1.0985 1.4 1.3972 1.0918 1.1037 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 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 15 15 6 7 7 8 12 12 9 13 13 6 10 10 10 14 14 8 9 9 4 16 16 126.3271 115.4731 118.1998 117.2636 122.1915 120.5449 118.8339 121.4611 119.705 120.1796 120.1088 119.7117 120.4975 119.3555 120.147 118.8437 120.3319 120.8244 118.2821 120.2669 121.4509 123.1621 124.2094 112.6285 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 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 12 12 5 5 13 13 1 1 6 6 7 7 14 14 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 3 16 3 16 8 12 8 12 9 13 9 13 1 10 1 10 10 14 10 14 2 9 2 9 2 8 2 8 179.9991 -0.0071 -0.0033 179.9905 -0.0019 -179.9956 -179.9995 0.0068 179.9971 0.0004 0.0032 -179.9935 -179.9969 0.0001 -0.0033 179.9937 -179.9977 -0.0004 -0.0009 179.9964 0.0005 -179.9998 -179.9966 0.0031 -0.0006 179.9949 -179.9979 -0.0025 179.9978 0.0024 -0.0019 -179.9973 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 82 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2988 LenP2D= 10587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.20D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01301 0.01408 0.01516 0.01517 0.01757 0.01967 0.02043 0.02066 0.02105 0.02112 0.02126 0.02145 0.02148 0.14383 0.15970 0.16000 0.16004 0.16211 0.21404 0.22194 0.22881 0.23914 0.24654 0.24781 0.25002 0.28869 0.33119 0.33317 0.34608 0.34863 0.35490 0.40457 0.41367 0.41984 0.43940 0.44390 0.44724 0.45913 0.48240 0.51745 0.55613 0.94468 RFO step: Lambda=-1.14271795D-05 EMin= 1.30071075D-02 1 2 3 0.00231886 0.00000387 0.00000000 0.00000314 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.41718 2.64601 2.37967 2.69089 2.63193 1.93437 2.68516 2.68698 2.65416 2.07115 2.66370 2.06111 2.66358 2.65314 2.06783 2.10636 2.24197 2.02670 2.01452 2.04871 2.14070 2.09378 2.09494 2.11002 2.07823 2.08195 2.09111 2.11012 2.09373 2.09943 2.09003 2.10082 2.10876 2.07361 2.09409 2.08424 2.10486 2.20259 2.14347 1.93713 3.14159 0.00002 -0.00003 3.14158 0.00045 3.14116 -3.14111 -0.00040 -3.14158 0.00000 -0.00001 3.14157 3.14158 0.00001 0.00001 -3.14157 3.14159 0.00000 0.00000 -3.14158 0.00000 3.14159 3.14157 -0.00002 0.00000 -3.14158 3.14159 0.00001 -3.14159 0.00000 0.00000 3.14158 -0.00028 -0.00018 -0.00032 0.00001 -0.00021 0.00005 0.00004 -0.00009 0.00026 -0.00029 -0.00016 0.00009 -0.00076 0.00044 -0.00016 -0.00045 -0.00061 0.00002 0.00059 0.00029 -0.00049 0.00020 -0.00044 0.00013 0.00030 0.00012 -0.00032 0.00020 -0.00020 -0.00009 0.00029 -0.00032 0.00014 0.00018 -0.00004 -0.00011 0.00015 -0.00028 -0.00002 0.00030 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00003 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 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 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00002 -0.00014 0.00039 -0.00030 0.00009 0.00002 0.00013 0.00044 -0.00089 -0.00037 0.00011 -0.00204 0.00082 -0.00046 -0.00151 -0.00153 -0.00104 0.00257 0.00042 -0.00113 0.00071 -0.00191 0.00037 0.00154 0.00071 -0.00201 0.00130 -0.00095 -0.00043 0.00138 -0.00153 0.00078 0.00075 -0.00013 -0.00051 0.00064 -0.00049 -0.00130 0.00180 -0.00012 -0.00017 0.00008 0.00003 -0.00218 0.00210 -0.00238 0.00191 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00037 0.00002 -0.00014 0.00038 -0.00030 0.00009 0.00003 0.00012 0.00046 -0.00089 -0.00036 0.00011 -0.00202 0.00083 -0.00046 -0.00150 -0.00157 -0.00102 0.00259 0.00044 -0.00115 0.00071 -0.00189 0.00037 0.00153 0.00070 -0.00200 0.00130 -0.00095 -0.00042 0.00137 -0.00152 0.00077 0.00075 -0.00013 -0.00051 0.00064 -0.00051 -0.00126 0.00177 -0.00012 -0.00017 0.00008 0.00003 -0.00218 0.00210 -0.00238 0.00191 -0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 3.41681 2.64602 2.37953 2.69127 2.63163 1.93446 2.68519 2.68710 2.65462 2.07026 2.66334 2.06122 2.66156 2.65397 2.06737 2.10485 2.24040 2.02568 2.01710 2.04915 2.13955 2.09449 2.09304 2.11039 2.07976 2.08266 2.08911 2.11142 2.09278 2.09901 2.09140 2.09929 2.10953 2.07436 2.09396 2.08373 2.10549 2.20208 2.14220 1.93890 3.14148 -0.00015 0.00005 -3.14158 -0.00174 -3.13992 3.13969 0.00151 3.14156 -0.00003 0.00000 -3.14159 -3.14157 0.00000 -0.00001 3.14156 -3.14159 0.00001 0.00000 -3.14159 0.00001 3.14159 -3.14156 0.00002 0.00000 3.14159 3.14159 0.00000 3.14158 0.00000 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000757 0.000220 0.009694 0.002319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.715990e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 11 8 10 11 5 11 15 6 7 8 12 9 13 10 10 14 16 1.8083 1.4002 1.2593 1.424 1.3928 1.0236 1.4209 1.4219 1.4045 1.096 1.4096 1.0907 1.4095 1.404 1.0943 1.1146 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 7 7 10 2 2 8 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 15 15 6 7 7 8 12 12 9 13 13 6 10 10 10 14 14 8 9 9 4 16 16 128.4552 116.1216 115.4233 117.3824 122.6528 119.9648 120.031 120.8954 119.0736 119.2872 119.8117 120.9011 119.9616 120.2887 119.7497 120.3679 120.823 118.8091 119.9826 119.4179 120.5995 126.1989 122.8115 110.9895 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003 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 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 12 12 5 5 13 13 1 1 6 6 7 7 14 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 3 16 3 16 8 12 8 12 9 13 9 13 1 10 1 10 10 14 10 14 2 9 2 9 2 8 2 180.0 0.0011 -0.0019 -180.0008 0.0256 -180.0246 180.0275 -0.0227 180.0005 0.0 -0.0006 -180.0011 -180.0005 0.0004 0.0007 180.0016 -180.0001 0.0001 0.0003 -179.9994 -0.0002 180.0 -180.0011 -0.0009 0.0002 180.0006 179.9999 0.0003 180.0002 -0.0003 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 0 168.53240319999998 AuxInfo=1/0/N:7,9,6,11,5,8,10,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s6;s7;s9;s4;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 2.887624 0.000000 6.916722 6.433316 0.000000 5.124141 5.536303 2.311095 0.000000 4.001993 4.107789 2.926452 1.429564 0.000000 2.699682 3.619299 4.319185 2.426878 1.412729 0.000000 4.511931 3.624032 2.809310 2.485342 1.409414 2.450731 0.000000 1.711767 2.344701 5.271908 3.702109 2.414962 1.392430 2.800548 0.000000 4.001716 2.366113 4.143586 3.752565 2.430406 2.828402 1.394430 2.440014 0.000000 2.690725 1.331013 5.193069 4.205926 2.777011 2.420150 2.403426 1.400049 1.397212 0.000000 6.465823 6.506096 1.212231 1.413280 2.536676 3.771487 3.018134 4.945457 4.411222 5.192508 0.000000 2.850356 4.493544 4.857780 2.658079 2.188157 1.089109 3.444986 2.151275 3.917454 3.405256 4.070964 0.000000 5.610384 4.521034 2.085128 2.734398 2.178612 3.445222 1.098463 3.899000 2.160883 3.401567 2.709133 4.354839 0.000000 4.860279 2.636047 4.575280 4.643136 3.422553 3.920136 2.161938 3.430115 1.091752 2.169652 5.080692 5.009164 2.490238 0.000000 5.091802 6.018745 3.197181 1.022472 2.084805 2.538365 3.367799 3.925929 4.514661 4.716265 2.099645 2.324475 3.740122 5.484129 0.000000 7.209770 7.517954 2.047501 2.101423 3.452439 4.521083 4.102153 5.799905 5.490047 6.192309 1.103748 4.592337 3.804110 6.183044 2.324099 0.000000 2.1747955 0.5244986 0.4225835 -10.00183 -9.97662 -9.97537 -9.93573 -9.92754 -9.91844 -9.20285 -7.02849 -7.01460 -7.01385 -1.15286 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-2.42056 -1.31444 -0.12568 0.66031 0.08816 0.33900 -0.24976 -1.47032 -0.02455 0.00000 0.01595 0.01713 -0.08334 -0.09760 -0.10162 0.01478 -0.00784 -0.00659 -0.03227 0.03094 -0.03824 -0.09857 0.00056 -0.01655 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74382 1.22404 0.97443 1.00978 1.09057 0.92045 1.78960 1.79680 1.80246 0.22769 0.22726 0.22747 0.76416 0.85414 0.91859 0.64499 0.79235 0.95593 1.13092 0.86135 1.02512 0.90482 1.16920 1.38379 1.39459 0.33478 0.45593 0.49219 1.13245 0.85927 0.97288 0.84117 1.32202 1.08135 1.00741 0.43285 0.19424 0.37042 1.15918 0.83111 0.82593 0.74502 0.96638 0.98103 1.16061 0.09891 0.17589 0.48827 1.17437 0.81412 0.76538 0.30386 0.82951 0.93169 0.81983 -0.09429 -0.25048 0.19882 1.17428 0.81408 0.74539 0.52870 0.89986 0.93755 0.81298 0.09480 0.17209 0.24333 1.17432 0.81411 0.75110 0.54254 0.96081 0.90927 0.76789 0.08578 0.06842 0.23083 1.17428 0.81400 0.74551 0.64299 0.86721 0.89700 0.86609 0.02872 0.04891 0.26713 1.17433 0.81412 0.75068 0.54537 0.91322 0.94951 0.77975 0.01251 0.16417 0.25157 1.17435 0.81397 0.77971 0.21514 0.75947 0.91621 0.87216 0.01613 -0.16527 0.17466 1.17451 0.81426 0.79915 0.36716 0.89430 0.89616 0.73736 0.13236 0.09287 0.15965 0.51355 0.23391 0.50010 0.18606 0.50962 0.22815 0.49629 0.20079 0.51469 0.30094 -1.7711 -3.1598 -0.0003 3.6223 -78.7349 -60.9029 -71.2772 10.5906 0.0007 -0.0008 -8.4299 9.4021 -0.9722 10.5906 0.0007 -0.0008 -63.4318 31.4018 -0.0010 -26.4308 -30.0423 -0.0009 -16.0363 13.3301 -0.0018 0.0021 -2316.3089 -567.2073 -72.0912 204.8680 0.0344 119.3272 0.0055 0.0289 0.0110 -474.0357 -382.8866 -125.4041 -0.0009 0.0105 30.3840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.53240319999998 AuxInfo=1/0/N:7,9,6,11,5,8,10,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s6;s7;s9;s4;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.041312 0.000000 7.134166 6.655215 0.000000 5.213687 5.638072 2.365831 0.000000 4.115212 4.215259 3.023653 1.423959 0.000000 2.789167 3.713546 4.419934 2.430610 1.420925 0.000000 4.642358 3.714515 2.940704 2.496853 1.421887 2.461511 0.000000 1.808293 2.433072 5.412610 3.724760 2.447306 1.404523 2.834075 0.000000 4.109865 2.421345 4.299324 3.766895 2.443269 2.821138 1.409571 2.443875 0.000000 2.797790 1.400207 5.357321 4.237917 2.815071 2.433941 2.441112 1.409504 1.403980 0.000000 6.556489 6.626857 1.259268 1.392760 2.536571 3.768121 3.059149 4.973607 4.464498 5.247393 0.000000 2.904707 4.591239 4.937485 2.658419 2.195348 1.096003 3.460626 2.161010 3.917044 3.422100 4.048868 0.000000 5.733030 4.599320 2.224268 2.744067 2.180224 3.448220 1.090692 3.924740 2.180732 3.433689 2.769637 4.362252 0.000000 4.953834 2.631998 4.754633 4.672187 3.443583 3.915093 2.182868 3.425459 1.094250 2.156203 5.163555 5.010863 2.530387 0.000000 5.169482 6.128222 3.225155 1.023625 2.087814 2.551274 3.384915 3.952252 4.530904 4.751285 2.052235 2.331360 3.751872 5.512437 0.000000 7.248807 7.623719 2.085510 2.072278 3.437556 4.486296 4.144079 5.796981 5.539282 6.229413 1.114636 4.524626 3.880818 6.271154 2.234486 0.000000 2.0623913 0.5023238 0.4039389 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2980 LenP2D= 10499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.57D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -958.729362384546 -958.626645322889 0.102717061657 -958.863234666034 -0.236589343145 -958.874291691466 -0.011057025431 -958.924953867285 -0.050662175820 -958.928736520005 -0.003782652719 -958.929286727978 -0.000550207973 -958.929316783678 -0.000030055701 -958.929318883432 -0.000002099754 -958.929425596641 -0.000106713209 -958.929425452415 0.000000144226 -958.929425688887 -0.000000236472 -958.929425812433 -0.000000123546 -958.929425815942 -0.000000003509 -958.929425816663 -0.000000000721 -958.929425816698 -0.000000000035 -958.929425816686 0.000000000012 -958.929425817 17 9.559948699926e+02 -3.560125713399e+03 9.961946896695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96793123e-01 -1.24316196e+00 -1.03109080e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.039376808 -0.028192008 -0.000000366 0.051661592 0.025853649 -0.000002294 -0.018085723 0.067120547 -0.000001343 -0.006007359 0.001953978 -0.000001705 -0.012119909 -0.009304891 -0.000008179 -0.006335983 0.001478949 0.000001158 -0.015145578 0.012571962 -0.000001476 -0.026245652 0.015432597 0.000001081 0.003056597 0.001025845 0.000002486 -0.037622090 -0.010892653 -0.000001059 0.027201782 -0.061673594 0.000008755 -0.000614340 -0.004071969 0.000002190 0.004736298 -0.004968250 0.000003951 0.002569695 0.000770019 -0.000000473 -0.003262552 -0.000589136 0.000001289 -0.003163588 -0.006515046 -0.000004015 0.067120547 0.019561772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.942206630780 -958.942456909239 -0.000250278459 -958.942360713987 0.000096195252 -958.942484372951 -0.000123658964 -958.942491151706 -0.000006778756 -958.942626169320 -0.000135017614 -958.942625752626 0.000000416694 -958.942626411390 -0.000000658765 -958.942626413488 -0.000000002097 -958.942626449315 -0.000000035828 -958.942626451709 -0.000000002393 -958.942626451738 -0.000000000030 -958.942626451750 -0.000000000011 -958.942626452 13 9.553540884114e+02 -3.533369678322e+03 9.831493511948e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 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 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 -100.722909 -24.290251 -18.765585 -14.071934 -10.023519 -10.011221 -9.991718 -9.986533 -9.946822 -9.938710 -9.931157 -9.201691 -7.027973 -7.013538 -7.013007 -1.120814 -0.974689 -0.892425 -0.830145 -0.782017 -0.715248 -0.694094 -0.617618 -0.598685 -0.544495 -0.527865 -0.497868 -0.469190 -0.451951 -0.425115 -0.415938 -0.408981 -0.398377 -0.395453 -0.371592 -0.363064 -0.349834 -0.327214 -0.316908 -0.285728 -0.282875 -0.246000 -0.229228 -0.218653 -0.077378 -0.069293 -0.041987 -0.025930 0.026398 0.057765 0.078480 0.095952 0.099713 0.132623 0.134802 0.148913 0.192400 0.200903 0.234806 0.234912 0.238449 0.259702 0.263823 0.265653 0.300946 0.307081 0.312756 0.334153 0.340417 0.341364 0.356233 0.375805 0.378776 0.389431 0.394434 0.395687 0.424505 0.458194 0.470886 0.487528 0.491081 0.523288 0.544271 0.563489 0.588448 0.604865 0.626074 0.655476 0.674827 0.684134 0.714090 0.728230 0.774575 0.808497 0.825649 0.863817 0.881946 0.899263 0.932892 0.947133 0.963387 0.990677 0.997869 1.051771 1.071306 1.115631 1.165146 1.241552 1.269545 1.368997 1.407612 1.621497 1.925174 5.859029 5.889842 5.892067 8.799242 22.215701 22.386769 22.491440 22.534319 22.589223 22.652224 22.739250 31.452873 41.489684 52.976884 217.702526 137.016906 37.167648 29.117939 22.044771 15.958185 15.956900 15.955782 15.957265 15.954097 15.954530 15.954731 21.398423 20.478758 20.498083 20.498387 3.664925 2.498591 2.101778 2.040210 2.249477 1.798328 2.071586 1.855476 1.531146 1.870312 1.392742 2.174361 1.763660 1.621472 1.442854 1.682159 1.727503 1.683197 1.914674 2.290466 2.032207 1.881323 2.540156 1.845140 2.429375 1.820858 1.665400 2.328554 1.846711 1.884995 1.518738 2.711640 2.056014 1.355328 2.790060 1.933402 1.632879 1.694764 1.398930 1.585083 1.401203 1.275540 1.375956 1.228174 1.578346 1.980319 1.696544 1.271157 2.041999 1.415830 1.378283 1.417438 1.402312 2.161915 1.934423 2.247559 1.867402 1.519978 1.971148 2.273653 1.477119 2.387823 2.273454 1.490790 2.381175 3.125506 2.765101 2.154013 2.056882 2.997601 2.369641 2.634607 2.786724 3.180171 2.740742 2.679227 2.853822 2.669766 2.856929 2.670219 2.917867 2.798630 3.371170 2.931958 2.913449 2.973118 2.895635 3.001018 2.937233 2.973472 3.343858 3.167842 2.736859 2.876051 3.539026 3.346660 4.850850 6.414929 16.516616 16.518194 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0.00136 -0.00023 0.00094 -0.00016 0.00000 -0.00018 0.00018 -0.00768 0.00073 -0.01232 0.00790 -0.00272 0.00059 -0.01455 0.00132 0.01724 -0.03424 -0.03035 -0.07065 -0.09191 -0.03878 0.00002 -0.05550 0.00003 -0.04178 0.11164 0.01290 0.00007 -0.01024 0.00005 -0.00363 0.00008 0.00005 0.27012 -0.00004 -0.00039 -0.00002 -0.05797 -0.00052 0.10407 -0.27560 -0.00059 -0.72472 -0.86531 0.11669 0.10083 0.23846 -0.17872 -0.22845 0.03148 -0.87878 0.48751 0.60427 0.00023 0.32854 1.50694 0.00068 0.42636 -0.00282 1.11848 0.83461 -0.01300 0.34991 -0.00009 -1.09853 0.40186 -0.00369 0.52225 -0.79006 0.00066 1.00297 0.33001 0.00398 0.00013 -1.38141 0.32205 0.28765 -0.21569 0.22209 0.00048 -0.63848 0.00066 -0.70570 -0.38925 1.48446 -0.85317 0.26582 1.09535 0.00006 0.59015 0.75359 -0.21672 0.21675 -0.77398 1.39448 -2.23537 -1.37585 -0.34049 0.44722 -0.38227 0.22700 -0.22880 -1.50034 -0.02314 0.00000 0.02465 -0.01150 -0.06983 -0.09421 -0.10750 0.01881 -0.00838 -0.00276 -0.03670 0.02795 -0.03381 -0.10348 0.00037 -0.01371 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22400 0.97481 1.01003 1.09306 0.92356 1.78906 1.79549 1.80267 0.22819 0.22774 0.22771 0.75129 0.83277 0.91821 0.68738 0.80348 0.97100 1.13099 0.86131 1.02791 0.91525 1.14808 1.36937 1.39761 0.36240 0.46306 0.50238 1.13255 0.85919 0.97643 0.86385 1.30763 1.05588 1.00644 0.44003 0.22039 0.38164 1.15917 0.83111 0.82786 0.73227 0.97274 0.98584 1.15773 0.08670 0.17896 0.47839 1.17438 0.81414 0.76555 0.30875 0.82781 0.92813 0.81751 -0.09650 -0.24955 0.20003 1.17431 0.81410 0.74596 0.54137 0.89208 0.93622 0.80937 0.09175 0.17081 0.24619 1.17435 0.81412 0.75257 0.54915 0.95319 0.90490 0.76580 0.10191 0.07734 0.22989 1.17442 0.81402 0.74045 0.68413 0.83987 0.87017 0.85150 0.03369 0.00428 0.26143 1.17435 0.81413 0.75229 0.54983 0.90471 0.94910 0.77449 -0.00112 0.15409 0.25018 1.17446 0.81399 0.77591 0.28470 0.74079 0.89977 0.86413 0.01196 -0.16830 0.18496 1.17455 0.81431 0.79673 0.37085 0.88090 0.89484 0.72991 0.13950 0.09055 0.17084 0.50985 0.23884 0.50335 0.18189 0.50757 0.22989 0.49524 0.19432 0.51076 0.31391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl F O N C C C C C C C H H H H H -0.004292 -0.178366 -0.244012 -0.410749 0.509745 -0.422165 -0.323216 -0.273957 -0.322042 0.417636 -0.062981 0.251308 0.314760 0.262548 0.310447 0.175337 0.00000 -6.94921194e-01 -1.30517593e+00 3.06958520e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7663 -3.3174 0.0008 3.7583 -82.9733 -60.7552 -71.6613 11.3607 -0.0016 0.0001 -11.1767 11.0414 0.1353 11.3607 -0.0016 0.0001 -53.8503 33.3646 0.0044 -28.6180 -33.7959 0.0098 -16.6298 13.8857 0.0029 -0.0013 -2497.1242 -596.3097 -72.7279 224.6092 0.0245 130.1388 0.0080 0.0394 0.0135 -492.5482 -401.0754 -130.7970 0.0145 0.0111 34.1948 0 -958.9426265 9.384E-9 3.519E-4 -8.3096117,8.2090319,0.1005798,8.446427,-0.0012003,0.0000696 C01 [X(C7H5Cl1F1N1O1)] -0.6949212 -1.3051759 0.000307 @ -0.000241114 0.000141602 -0.000000073 -0.000172668 -0.000043822 -0.000000016 0.000169591 -0.000295630 0.000036684 -0.000620839 -0.000035254 0.000019019 0.000205398 0.000204262 0.000003820 -0.000058363 -0.000988273 -0.000000295 0.000321846 -0.000005522 0.000000776 0.000294589 0.001151791 -0.000000654 -0.000356788 0.000722169 0.000000251 0.000354665 -0.001203532 -0.000000156 -0.000097142 -0.000010523 -0.000094115 -0.000055754 0.000294324 0.000000021 -0.000220761 -0.000152143 -0.000001835 -0.000039350 -0.000152927 0.000000032 0.000300780 -0.000049151 0.000004938 0.000215910 0.000422630 0.000031604 168.53240319999998 AuxInfo=1/0/N:7,9,6,11,5,8,10,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s6;s7;s9;s4;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000237238 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5ClFNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.53240319999998 0 1 AuxInfo=1/0/N:7,9,6,11,5,8,10,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s6;s7;s9;s4;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17441.inp" -scrdir="/scratch/" chk=000237238-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 19 16 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 15.9949146 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 0 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 (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| 0.001145 0.000340 0.009684 0.003034 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.093054e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.9235947013 128 296 128 44 44 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.53240319999998 AuxInfo=1/0/N:7,9,6,11,5,8,10,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s6;s7;s9;s4;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.041311 0.000000 7.134166 6.655215 0.000000 5.213687 5.638073 2.365832 0.000000 4.115212 4.215259 3.023653 1.423960 0.000000 2.789167 3.713546 4.419934 2.430610 1.420926 0.000000 4.642358 3.714515 2.940704 2.496854 1.421887 2.461511 0.000000 1.808293 2.433072 5.412610 3.724761 2.447306 1.404524 2.834076 0.000000 4.109865 2.421344 4.299324 3.766896 2.443269 2.821138 1.409571 2.443875 0.000000 2.797790 1.400207 5.357321 4.237918 2.815071 2.433942 2.441113 1.409504 1.403979 0.000000 6.556489 6.626857 1.259268 1.392759 2.536571 3.768120 3.059149 4.973606 4.464498 5.247393 0.000000 2.904707 4.591238 4.937485 2.658419 2.195348 1.096002 3.460626 2.161010 3.917044 3.422101 4.048868 0.000000 5.733030 4.599320 2.224268 2.744067 2.180223 3.448220 1.090691 3.924740 2.180732 3.433688 2.769637 4.362252 0.000000 4.953834 2.631998 4.754633 4.672187 3.443583 3.915094 2.182868 3.425460 1.094251 2.156203 5.163555 5.010863 2.530387 0.000000 5.169482 6.128222 3.225156 1.023625 2.087814 2.551274 3.384915 3.952252 4.530905 4.751286 2.052235 2.331360 3.751872 5.512438 0.000000 7.248807 7.623719 2.085510 2.072278 3.437557 4.486296 4.144079 5.796981 5.539282 6.229413 1.114636 4.524626 3.880818 6.271154 2.234486 0.000000 C7H5ClFNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.53240319999998 AuxInfo=1/0/N:7,9,6,11,5,8,10,1,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16ClFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s5;s1s6;s7;s2s8s9;s3s4;s6;s7;s9;s4;s11;/rC:;;;;;;;;;;;;;;;; 2.0623911 0.5023238 0.4039389 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= 3240 NPrTT= 16535 LenC2= 2980 LenP2D= 10499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.57D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -958.749961454694 -957.924754730764 0.825206723929 -958.529041316111 -0.604286585347 -958.920422022278 -0.391380706167 -958.920153540868 0.000268481410 -958.922920895917 -0.002767355049 -958.941153317352 -0.018232421435 -958.942548897177 -0.001395579825 -958.942573083021 -0.000024185844 -958.942577089424 -0.000004006403 -958.942634961292 -0.000057871868 -958.942635037692 -0.000000076401 -958.942635069604 -0.000000031912 -958.942635190118 -0.000000120514 -958.942635208237 -0.000000018119 -958.942635210498 -0.000000002261 -958.942635210604 -0.000000000106 -958.942635210613 -0.000000000009 -958.942635210617 -0.000000000004 -958.942635211 19 9.553538739305e+02 -3.533369005332e+03 9.831489014901e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163167. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 3.58D+02 1.40D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 9.65D+01 2.75D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 7.39D-01 2.38D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 1.69D-03 4.91D-03. 44 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 3.35D-07 7.14D-05. 11 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 2.13D-11 7.92D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 3.10D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.449 -3.426 100.265 -0.004 -0.005 36.824 290.128 -19.046 214.301 -0.005 -0.017 51.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT415.700S 2018-01-10T08:00:53.000+01:00 -100.72293 -24.29026 -18.76559 -14.07193 -10.02352 -10.01122 -9.99173 -9.98654 -9.94683 -9.93872 -9.93116 -9.20171 -7.02799 -7.01356 -7.01303 -1.12082 -0.97469 -0.89243 -0.83015 -0.78202 -0.71525 -0.69410 -0.61762 -0.59869 -0.54450 -0.52787 -0.49787 -0.46919 -0.45195 -0.42512 -0.41594 -0.40899 -0.39838 -0.39546 -0.37159 -0.36307 -0.34984 -0.32722 -0.31691 -0.28574 -0.28288 -0.24600 -0.22923 -0.21865 -0.07738 -0.06930 -0.04198 -0.02593 0.02640 0.05776 0.07848 0.09595 0.09971 0.13262 0.13480 0.14890 0.19240 0.20089 0.23479 0.23489 0.23844 0.25969 0.26381 0.26566 0.30093 0.30706 0.31273 0.33415 0.34040 0.34135 0.35621 0.37570 0.37876 0.38943 0.39444 0.39569 0.42450 0.45818 0.47088 0.48753 0.49108 0.52329 0.54428 0.56348 0.58845 0.60484 0.62609 0.65548 0.67482 0.68413 0.71408 0.72825 0.77459 0.80850 0.82563 0.86381 0.88196 0.89926 0.93289 0.94714 0.96340 0.99066 0.99785 1.05174 1.07129 1.11558 1.16511 1.24157 1.26953 1.36896 1.40760 1.62150 1.92516 5.85906 5.88989 5.89208 8.79925 22.21570 22.38677 22.49144 22.53431 22.58922 22.65222 22.73925 31.45287 41.48968 52.97688 217.70251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl F O N C C C C C C C H H H H H -0.004355 -0.178365 -0.243989 -0.410806 0.509702 -0.422148 -0.323236 -0.273933 -0.322023 0.417690 -0.062999 0.251304 0.314818 0.262552 0.310456 0.175331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl F O N C C C C C C C -0.004355 -0.178365 -0.243989 -0.100350 0.509702 -0.170843 -0.008419 -0.273933 -0.059471 0.417690 0.112332 0.00000 -5.69151246e-01 -1.36476688e+00 3.07218057e-04 1.51448904e+02 -3.42588462e+00 1.00265023e+02 -3.81786504e-03 -4.73391863e-03 3.68244374e+01 0.0017 0.0023 0.0027 2.5398 5.1619 8.1573 58.0089 121.7595 158.4895 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 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 57.9910 121.7590 158.4892 173.8511 202.6765 268.0427 278.9181 384.2787 402.6753 443.7627 446.7716 484.4090 585.2810 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