Gaussian 09 GINC-KIMIK2131 CBGUSER 000036022 EM64L-G09RevD.01 4-May-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 151.5267 0 1 AuxInfo=1/0/N:8,6,10,4,9,7,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClOOC3C3C3C3CC3C3HHHHHHH/rB:;;;s2s4;s4;s3s5;s4;s1s6;s7s9;s6;s8;s8;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2992.inp" -scrdir="/scratch/" chk=000036022.chk nprocshared=8 mem=31GB #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 000036022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 10 9 5 16 7 17 5 6 8 7 9 11 10 12 13 14 10 15 1.7212 1.3637 0.973 1.3623 0.9726 1.3948 1.3948 1.4932 1.395 1.3949 1.0877 1.395 1.095 1.0953 1.095 1.395 1.0876 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 5 7 5 5 6 2 2 4 4 4 9 3 3 5 4 4 4 12 12 13 1 1 6 7 7 9 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 16 17 6 8 8 4 7 7 9 11 11 5 10 10 12 13 14 13 14 14 6 10 10 9 15 15 108.4306 109.0619 119.9933 120.7592 119.2475 120.1984 119.7927 120.0089 120.0091 120.1281 119.8628 120.6024 119.3995 119.9981 110.3156 111.9754 110.3254 107.4849 109.1582 107.4727 120.0123 119.9863 120.0015 119.9892 119.9784 120.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 16 16 17 17 6 6 8 8 5 5 8 8 5 5 5 6 6 6 2 2 4 4 4 4 11 11 3 3 5 5 1 1 6 6 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 5 5 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 4 7 5 10 2 7 2 7 9 11 9 11 12 13 14 12 13 14 3 10 3 10 1 10 1 10 9 15 9 15 7 15 7 15 179.9806 0.0391 179.9888 0.0036 -179.9367 0.0047 0.0952 -179.9634 -0.0095 179.9925 179.9591 -0.0389 60.4369 -179.9013 -60.2482 -119.5315 0.1304 119.7834 -0.0388 179.9464 -179.9804 0.0047 179.9337 0.0047 -0.0683 -179.9973 179.9759 0.0057 -0.0095 -179.9797 -179.9243 0.0459 0.0047 179.9749 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 87 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15455 LenC2= 2902 LenP2D= 10336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.91D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00856 0.01622 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02159 0.02161 0.02171 0.02190 0.07207 0.07367 0.13896 0.16000 0.16000 0.16000 0.16032 0.16149 0.16808 0.19151 0.23508 0.24814 0.25000 0.25052 0.25208 0.25706 0.29245 0.33469 0.34238 0.34245 0.34269 0.35098 0.35128 0.42403 0.42737 0.45777 0.46466 0.46637 0.49372 0.51568 0.52723 0.52840 0.54990 RFO step: Lambda=-7.12552038D-06. 1 2 3 0.00119719 0.00000123 0.00000000 0.00000108 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.44939 2.64909 1.87892 2.67197 1.86485 2.67532 2.68083 2.85979 2.67975 2.65902 2.06726 2.65920 2.08907 2.08398 2.08903 2.66219 2.06954 1.89757 1.96145 2.06309 2.08944 2.13065 2.08265 2.09532 2.10521 2.09596 2.08919 2.09803 1.98296 2.18149 2.11873 1.93534 1.94008 1.93532 1.89804 1.85434 1.89817 2.08146 2.06645 2.13527 2.04811 2.12210 2.11297 3.14154 -0.00003 3.14154 -0.00007 -3.14156 0.00000 0.00001 3.14158 -0.00005 3.14154 3.14155 -0.00004 1.02968 -3.13982 -1.02599 -2.11193 0.00176 2.11558 0.00000 -3.14158 -3.14157 0.00004 -3.14156 0.00007 0.00004 -3.14152 3.14159 0.00000 -0.00002 3.14158 -3.14159 0.00000 -0.00003 3.14155 0.00062 -0.00086 -0.00050 -0.00010 -0.00027 -0.00069 0.00046 0.00000 0.00019 -0.00049 -0.00020 0.00020 -0.00010 -0.00017 -0.00009 0.00005 -0.00021 -0.00028 -0.00014 0.00004 0.00013 -0.00017 0.00000 -0.00005 0.00006 -0.00010 0.00009 0.00001 0.00066 -0.00066 0.00000 0.00005 0.00018 0.00005 -0.00017 0.00004 -0.00017 -0.00002 -0.00022 0.00024 -0.00025 0.00034 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 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 0.00134 0.00021 0.00027 0.00048 0.00001 -0.00009 0.00005 -0.00033 -0.00006 -0.00061 -0.00011 -0.00032 -0.00005 -0.00016 -0.00005 -0.00016 -0.00027 0.00009 -0.00016 -0.00018 0.00005 0.00013 0.00033 -0.00042 0.00009 -0.00035 0.00029 0.00006 -0.00049 0.00020 0.00029 -0.00019 0.00012 -0.00019 0.00017 -0.00008 0.00017 -0.00039 -0.00052 0.00091 -0.00076 0.00058 0.00018 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00000 0.00016 -0.00018 -0.00001 0.00016 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00204 -0.00164 -0.00099 -0.00012 -0.00047 -0.00146 0.00110 0.00020 0.00058 -0.00086 -0.00054 0.00066 -0.00022 -0.00043 -0.00022 0.00027 -0.00051 -0.00182 -0.00066 0.00008 0.00051 -0.00058 -0.00016 -0.00007 0.00024 -0.00040 0.00039 0.00001 0.00256 -0.00265 0.00009 0.00057 0.00080 0.00058 -0.00136 0.00070 -0.00137 -0.00003 -0.00085 0.00087 -0.00088 0.00184 -0.00097 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00005 0.00003 0.00003 -0.00002 -0.00002 0.00072 -0.00008 -0.00088 0.00077 -0.00003 -0.00084 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00338 -0.00143 -0.00072 0.00036 -0.00046 -0.00156 0.00116 -0.00013 0.00051 -0.00147 -0.00065 0.00034 -0.00028 -0.00058 -0.00027 0.00011 -0.00078 -0.00173 -0.00082 -0.00011 0.00056 -0.00045 0.00017 -0.00049 0.00032 -0.00075 0.00068 0.00007 0.00207 -0.00246 0.00038 0.00038 0.00092 0.00039 -0.00119 0.00063 -0.00120 -0.00042 -0.00137 0.00179 -0.00164 0.00243 -0.00079 -0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00055 -0.00008 -0.00072 0.00059 -0.00004 -0.00068 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 3.45276 2.64765 1.87820 2.67233 1.86438 2.67376 2.68199 2.85966 2.68026 2.65755 2.06662 2.65954 2.08880 2.08340 2.08876 2.66230 2.06876 1.89584 1.96063 2.06298 2.09000 2.13021 2.08282 2.09483 2.10553 2.09521 2.08987 2.09811 1.98504 2.17904 2.11911 1.93573 1.94100 1.93571 1.89685 1.85496 1.89697 2.08105 2.06508 2.13706 2.04648 2.12453 2.11218 3.14150 -0.00008 3.14152 -0.00006 -3.14158 0.00000 0.00004 -3.14157 -0.00003 3.14156 3.14154 -0.00006 1.03023 -3.13990 -1.02671 -2.11134 0.00171 2.11490 0.00002 -3.14158 -3.14156 0.00002 -3.14158 0.00003 0.00002 -3.14155 3.14157 -0.00001 -0.00002 3.14159 -3.14159 -0.00001 -0.00001 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000865 0.000229 0.005263 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.721648e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 10 9 5 16 7 17 5 6 8 7 9 11 10 12 13 14 10 15 1.8253 1.4018 0.9943 1.4139 0.9868 1.4157 1.4186 1.5133 1.4181 1.4071 1.0939 1.4072 1.1055 1.1028 1.1055 1.4088 1.0952 -DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 5 7 5 5 6 2 2 4 4 4 9 3 3 5 4 4 4 12 12 13 1 1 6 7 7 9 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 16 17 6 8 8 4 7 7 9 11 11 5 10 10 12 13 14 13 14 14 6 10 10 9 15 15 108.723 112.3826 118.2062 119.7163 122.0775 119.3273 120.0531 120.6196 120.0895 119.7019 120.2085 113.6155 124.9903 121.3942 110.8871 111.1585 110.8856 108.7497 106.2456 108.7569 119.2591 118.3987 122.3422 117.3483 121.5874 121.0643 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 16 16 17 17 6 6 8 8 5 5 8 8 5 5 5 6 6 6 2 2 4 4 4 4 11 11 3 3 5 5 1 1 6 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 5 5 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 4 7 5 10 2 7 2 7 9 11 9 11 12 13 14 12 13 14 3 10 3 10 1 10 1 10 9 15 9 15 7 15 7 179.9968 -0.0016 179.9969 -0.0039 -179.9984 0.0 0.0008 -180.0008 -0.003 179.9967 179.9978 -0.0025 58.9963 -179.8985 -58.7852 -121.0045 0.1007 121.214 -0.0002 -179.9995 -179.9986 0.0021 -179.9981 0.0041 0.0022 -179.9956 179.9997 -0.0001 -0.0011 179.9991 -179.9998 0.0 -0.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 0 151.5267 AuxInfo=1/0/N:8,6,10,4,9,7,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClOOC3C3C3C3CC3C3HHHHHHH/rB:;;;s2s4;s4;s3s5;s4;s1s6;s7s9;s6;s8;s8;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.874580 0.000000 5.081927 2.766118 0.000000 4.000343 2.391395 3.664511 0.000000 4.510845 1.363742 2.395168 1.394791 0.000000 2.703674 3.662448 4.152010 1.394794 2.415770 0.000000 4.000200 2.386663 1.362342 2.416108 1.394966 2.789717 0.000000 5.190829 2.846348 4.906244 1.493223 2.511077 2.492057 3.789891 0.000000 1.721154 4.153428 3.655100 2.416058 2.789691 1.394901 2.416046 3.777256 0.000000 2.703380 3.659621 2.380723 2.790005 2.416152 2.416115 1.394994 4.283143 1.394967 0.000000 2.850384 4.544445 5.239682 2.156730 3.402376 1.087687 3.877402 2.694747 2.154003 3.400905 0.000000 5.854057 2.838312 5.115868 2.136408 2.822744 3.208590 4.135625 1.095040 4.407965 4.778651 3.445829 0.000000 5.118531 3.927386 5.793562 2.157189 3.427660 2.592393 4.573066 1.095303 3.985412 4.793862 2.327277 1.766220 0.000000 5.855722 2.834719 5.114806 2.136504 2.821630 3.210158 4.135265 1.095004 4.409523 4.779425 3.447984 1.784703 1.766054 0.000000 2.852885 4.538656 2.618684 3.877623 3.401665 3.401976 2.155262 5.370754 2.155812 1.087619 4.298973 5.845999 5.860386 5.846750 0.000000 6.248337 0.972972 2.242278 3.187724 1.909312 4.324954 2.381878 3.809016 4.553532 3.770809 5.292897 3.773111 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2.670428 4.631345 1.102795 4.072937 4.905761 2.430154 1.794995 0.000000 6.039552 2.818101 5.077097 2.169116 2.840820 3.298251 4.184653 1.105466 4.491370 4.882883 3.559703 1.768596 1.795056 0.000000 2.919362 4.630006 2.800732 3.967347 3.462638 3.458068 2.189519 5.480482 2.185450 1.095155 4.352373 5.957905 5.980868 5.957830 0.000000 6.404256 0.994280 2.137588 3.250241 1.961773 4.393723 2.447899 3.839670 4.606486 3.851177 5.369767 3.775734 4.921569 3.772927 4.568190 0.000000 5.292540 3.673639 0.986835 4.454800 3.232835 4.741952 2.008915 5.761083 3.993269 2.607759 5.823781 5.980853 6.615503 5.979399 2.494401 3.095088 0.000000 1.7613236 0.7826937 0.5437276 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3081 NPrTT= 15455 LenC2= 2892 LenP2D= 10234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.75D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -880.611811528025 -880.660172711780 -0.048361183755 -880.802327320099 -0.142154608319 -880.803893712594 -0.001566392495 -880.820822857943 -0.016929145349 -880.821307985208 -0.000485127265 -880.821333685217 -0.000025700010 -880.821341686799 -0.000008001582 -880.821342723288 -0.000001036489 -880.821325457655 0.000017265633 -880.821325630965 -0.000000173310 -880.821325578536 0.000000052430 -880.821325685677 -0.000000107141 -880.821325689658 -0.000000003981 -880.821325689859 -0.000000000201 -880.821325689873 -0.000000000013 -880.821325689878 -0.000000000005 -880.821325690 17 8.783243024269e+02 -3.245408024551e+03 9.020000347069e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29187764. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93364071e-01 -7.54846458e-01 2.79726038e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.047183888 0.000700520 -0.000004638 -0.025563317 0.013334265 0.000019415 -0.032926275 -0.016495513 -0.000007907 0.000145466 0.013680887 0.000055727 0.007988527 -0.003579898 -0.000063026 0.009995601 0.003104371 0.000025902 0.031532449 0.015003948 0.000027985 -0.003742190 0.004677882 -0.000046171 -0.032084474 -0.001777061 -0.000034388 0.009415583 -0.002257502 0.000005322 0.001253284 0.003940305 -0.000003518 -0.007637735 0.001206663 0.002632740 0.004554030 0.002627669 0.000006881 -0.007667598 0.001186222 -0.002615287 0.004257805 -0.005627866 0.000004706 -0.010187380 -0.015573822 -0.000003663 0.003482336 -0.014151070 -0.000000079 0.047183888 0.012490271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.835005657352 -880.835093175659 -0.000087518308 -880.835080265256 0.000012910403 -880.835107841744 -0.000027576488 -880.835108529516 -0.000000687772 -880.835108619887 -0.000000090370 -880.835108631551 -0.000000011665 -880.835108631973 -0.000000000422 -880.835108632062 -0.000000000089 -880.835108632059 0.000000000004 -880.835108632064 -0.000000000005 -880.835108632 11 8.775504465458e+02 -3.221402533564e+03 8.905478799364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29186861. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -100.700849 -18.818250 -18.793906 -9.983503 -9.970513 -9.965790 -9.927561 -9.926668 -9.914885 -9.892919 -9.179896 -7.005679 -6.991822 -6.991669 -0.997951 -0.966886 -0.809694 -0.762174 -0.711119 -0.669170 -0.633798 -0.586488 -0.542433 -0.505563 -0.491478 -0.450674 -0.420303 -0.395819 -0.392357 -0.370995 -0.361369 -0.349417 -0.339740 -0.327775 -0.325546 -0.313978 -0.307144 -0.267736 -0.261129 -0.220533 -0.190836 -0.042300 -0.032664 -0.017190 0.003242 0.062795 0.096085 0.106624 0.107884 0.127001 0.150722 0.160900 0.174204 0.178178 0.180796 0.202631 0.239896 0.246637 0.257150 0.264719 0.276408 0.299579 0.332480 0.339336 0.350827 0.352720 0.362694 0.377605 0.385812 0.401281 0.403387 0.408867 0.426625 0.441032 0.498630 0.501248 0.515468 0.519175 0.542588 0.586048 0.627052 0.638702 0.641107 0.652962 0.694596 0.705833 0.744965 0.761477 0.765712 0.799566 0.855672 0.875744 0.885960 0.909474 0.955129 0.988239 1.013529 1.069407 1.082114 1.088633 1.106361 1.124798 1.184329 1.247603 1.298316 1.367678 1.683557 1.741918 5.877607 5.911045 5.911913 8.811926 22.244301 22.506364 22.565643 22.630858 22.652306 22.669615 22.772056 41.489619 41.521326 217.714121 137.016897 29.117394 29.117013 15.955934 15.954903 15.956728 15.955687 15.954234 15.954458 15.956075 21.398052 20.479023 20.497620 20.497417 2.508028 2.666333 1.903755 2.345406 1.691793 2.133229 1.492708 1.687229 1.876265 1.595261 1.693297 1.488152 1.700642 1.164476 1.595406 1.625138 1.178036 1.692929 1.701628 1.819552 1.550780 1.959352 2.080898 2.393377 2.056974 1.436646 1.926497 1.568560 1.753207 2.632539 1.584280 1.773927 1.934999 1.782871 1.241503 1.299593 1.667242 1.712126 1.603898 1.603744 0.906278 1.629106 1.077686 1.413216 1.261386 1.270050 1.336167 1.381108 1.652486 1.448721 1.831252 1.398088 2.362994 2.248674 2.180926 2.404358 2.050977 1.537220 2.300917 1.556284 2.429215 1.567173 2.178302 2.412340 2.255395 2.870596 2.837361 2.756129 2.657233 2.580870 3.168379 2.628085 2.506349 2.627802 2.770736 2.814560 3.006150 3.024291 3.050226 3.042524 2.951020 3.065999 2.661842 2.522830 2.848128 2.986854 2.900576 3.436725 2.720078 2.672570 2.706255 2.982032 4.999306 5.103145 16.519297 16.572981 16.522973 34.861670 57.408537 57.406293 57.411709 57.397614 57.396737 57.389913 57.384119 105.846117 105.845094 561.923230 8.775504465458D+02 PT313.400S Thu May 4 11:05:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C H H H H H H H -0.020974 -0.413737 -0.457649 0.468027 -0.019346 -0.433613 0.247958 -0.788354 -0.147920 -0.394606 0.261534 0.241485 0.220431 0.241538 0.237215 0.381884 0.376127 0.00000 -9.96579 -9.92756 -9.92667 -9.91489 -9.89292 -9.17990 -7.00568 -6.99182 -6.99167 -0.99795 -0.96689 -0.80969 -0.76217 -0.71112 -0.66917 -0.63380 -0.58649 -0.54243 -0.50556 -0.49148 -0.45067 -0.42030 -0.39582 -0.39236 -0.37100 -0.36137 -0.34942 -0.33974 -0.32778 -0.32555 -0.31398 -0.30714 -0.26774 -0.26113 -0.22053 -0.19084 -0.04230 -0.03266 -0.01719 0.00324 0.06280 0.09609 0.10662 0.10788 0.12700 0.15072 0.16090 0.17420 0.17818 0.18080 0.20263 0.23990 0.24664 0.25715 0.26472 0.27641 0.29958 0.33248 0.33934 0.35083 0.35272 0.36269 0.37760 0.38581 0.40128 0.40339 0.40887 0.42663 0.44103 0.49863 0.50125 0.51547 0.51918 0.54259 0.58605 0.62705 0.63870 0.64111 0.65296 0.69460 0.70583 0.74497 0.76148 0.76571 0.79957 0.85567 0.87574 0.88596 0.90947 0.95513 0.98824 1.01353 1.06941 1.08211 1.08863 1.10636 1.12480 1.18433 1.24760 1.29832 1.36768 1.68356 1.74192 5.87761 5.91105 5.91191 8.81193 22.24430 22.50636 22.56564 22.63086 22.65231 22.66961 22.77206 41.48962 41.52133 217.71412 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 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 -100.70085 -18.81825 -18.79391 -9.98350 -9.97051 -9.96579 -9.92756 -9.92667 -9.91489 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0.00884 -0.00063 -0.00253 -0.03103 0.00758 0.00058 0.00004 0.00043 0.00015 -0.00108 0.00139 0.00068 0.00032 -0.00069 0.00015 0.00018 0.00103 -0.00006 0.00000 0.00003 0.01346 -0.00373 -0.00642 0.00899 -0.01211 -0.02992 0.01547 -0.06633 -0.02364 0.04204 -0.07376 -0.05183 0.02510 0.00000 0.00487 0.04942 0.00002 -0.02151 0.08145 0.03004 0.00003 0.00003 0.02905 0.00714 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.11011 1.09969 -0.88202 0.00016 -0.12312 -0.17830 0.40651 0.47223 0.32318 -0.35815 0.31802 0.00827 0.65967 -0.27787 0.00021 0.15155 -0.04561 -0.00006 0.48266 -0.14615 -0.00064 0.36132 0.00270 -0.08656 0.11156 0.13094 0.28393 -0.25395 -0.00040 0.04415 0.00008 0.14297 0.00150 -0.26725 -0.27545 -0.27814 0.02055 -0.25158 -0.17535 -0.00084 0.26934 -0.00011 0.55544 -0.69398 0.00403 0.74978 -0.03428 -1.36382 0.02683 0.82896 -0.78290 0.28511 0.16386 -0.03699 -0.00060 0.19078 -0.52532 0.69383 0.11921 0.16030 0.03269 -0.03767 -0.03224 0.22839 -0.25803 0.00000 0.00582 -0.00361 -0.07302 -0.01245 -0.01488 0.05804 0.02306 -0.06587 -0.00314 0.01482 -0.00779 -0.00734 -0.01522 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22403 0.97454 1.01043 1.08657 0.93070 1.78172 1.80322 1.80268 0.22896 0.22729 0.22793 0.65546 0.92897 0.91584 0.57022 0.97388 0.98709 1.13230 0.85946 0.94741 0.90110 1.02324 1.12359 1.30937 0.29022 0.31751 0.52713 1.13225 0.85954 0.93975 0.90141 1.15881 0.97781 1.32958 0.42772 0.22283 0.54281 1.17438 0.81402 0.75700 0.37229 0.91069 0.89728 0.77829 -0.16669 -0.17605 0.22215 1.17436 0.81394 0.76537 0.35247 0.75852 0.95123 0.85012 0.03971 0.09151 0.20842 1.17435 0.81406 0.74792 0.53871 0.90567 0.92507 0.79689 0.09247 0.17739 0.24228 1.17438 0.81402 0.76731 0.30046 0.90581 0.78960 0.85624 -0.04690 -0.00938 0.22601 1.17418 0.81433 0.72393 0.72792 0.92416 0.87640 0.93397 0.19809 0.16693 0.23635 1.17447 0.81402 0.74722 0.63046 0.74360 0.94731 0.84909 -0.06482 -0.03356 0.25173 1.17428 0.81415 0.74118 0.53017 0.89588 0.92457 0.83065 0.04992 0.14050 0.26284 0.51176 0.22794 0.50591 0.25074 0.51109 0.27271 0.50591 0.25069 0.50871 0.23967 0.47174 0.14152 0.47784 0.14523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C H H H H H H H -0.073354 -0.431345 -0.492517 0.416633 -0.005656 -0.414825 0.222457 -0.776279 -0.059530 -0.364122 0.260306 0.243352 0.216198 0.243401 0.251619 0.386734 0.376930 0.00000 -3.61346482e-01 -8.31930790e-01 -6.35500057e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9185 -2.1146 -0.0002 2.3054 -72.8716 -49.7651 -68.2577 0.2244 -0.0003 0.0020 -9.2401 13.8664 -4.6262 0.2244 -0.0003 0.0020 -91.1999 -40.9510 -0.0140 -21.3797 -10.9111 -0.0111 -26.7546 -2.9535 -0.0085 -0.0032 -1618.2225 -630.9142 -77.1867 33.8057 -0.0186 2.2704 -0.0165 -0.0433 -0.0137 -383.9716 -281.5940 -154.0620 -0.0081 -0.0209 -1.8690 0 -880.8351086 4.474E-9 4.003E-4 -6.8698101,10.3093004,-3.4394903,0.1668571,-0.0002424,0.0015225 C01 [X(C7H7Cl1O2)] -0.3613465 -0.8319308 -0.0000636 @ 0.000620128 -0.000031829 -0.000000411 0.000574869 -0.000312342 0.000000977 0.000509221 -0.000427628 -0.000000298 -0.000916794 -0.000809711 -0.000003217 -0.000359832 0.000780178 0.000000077 0.000888726 0.000008255 0.000000590 -0.000770017 0.000314395 0.000001844 0.000058289 -0.000131177 0.000003737 -0.001172072 0.000527414 -0.000001689 0.000322380 -0.000907411 0.000000885 -0.000065107 -0.000192008 0.000000754 0.000138964 0.000113183 -0.000018809 -0.000237256 -0.000036719 0.000000192 0.000138443 0.000114788 0.000015723 0.000066517 0.000292734 0.000000242 0.000286431 0.000433898 -0.000000603 -0.000082889 0.000263979 0.000000006 151.5267 AuxInfo=1/0/N:8,6,10,4,9,7,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClOOC3C3C3C3CC3C3HHHHHHH/rB:;;;s2s4;s4;s3s5;s4;s1s6;s7s9;s6;s8;s8;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000036022 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:8,6,10,4,9,7,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClOOC3C3C3C3CC3C3HHHHHHH/rB:;;;s2s4;s4;s3s5;s4;s1s6;s7s9;s6;s8;s8;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17624.inp" -scrdir="/scratch/" chk=000036022-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 000036022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001183 0.000404 0.007566 0.001984 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.389623e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.4690899834 122 280 122 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,6,10,4,9,7,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClOOC3C3C3C3CC3C3HHHHHHH/rB:;;;s2s4;s4;s3s5;s4;s1s6;s7s9;s6;s8;s8;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.020516 0.000000 5.288396 2.687783 0.000000 4.124917 2.431770 3.693170 0.000000 4.618709 1.401836 2.369932 1.415717 0.000000 2.796864 3.714991 4.216743 1.418633 2.432135 0.000000 4.086620 2.442771 1.413946 2.461749 1.418062 2.808655 0.000000 5.357935 2.853990 4.898731 1.513337 2.533475 2.565730 3.842645 0.000000 1.825338 4.195179 3.743780 2.448260 2.793378 1.407092 2.405462 3.849763 0.000000 2.786129 3.737717 2.502270 2.872226 2.463752 2.466876 1.407190 4.385329 1.408771 0.000000 2.922204 4.604747 5.310483 2.178795 3.427287 1.093948 3.902508 2.784228 2.173847 3.451273 0.000000 6.038104 2.820944 5.078784 2.169153 2.842265 3.297108 4.185669 1.105491 4.490558 4.882959 3.557785 0.000000 5.293347 3.943674 5.813641 2.170513 3.453571 2.670429 4.631345 1.102795 4.072938 4.905762 2.430155 1.794995 0.000000 6.039552 2.818101 5.077097 2.169116 2.840821 3.298252 4.184653 1.105467 4.491371 4.882885 3.559703 1.768597 1.795056 0.000000 2.919362 4.630006 2.800733 3.967346 3.462638 3.458067 2.189519 5.480483 2.185450 1.095155 4.352373 5.957905 5.980868 5.957831 0.000000 6.404256 0.994281 2.137588 3.250242 1.961772 4.393724 2.447900 3.839671 4.606486 3.851177 5.369767 3.775734 4.921570 3.772928 4.568191 0.000000 5.292540 3.673639 0.986835 4.454800 3.232835 4.741951 2.008916 5.761083 3.993270 2.607759 5.823781 5.980852 6.615503 5.979400 2.494401 3.095087 0.000000 C7H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,6,10,4,9,7,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClOOC3C3C3C3CC3C3HHHHHHH/rB:;;;s2s4;s4;s3s5;s4;s1s6;s7s9;s6;s8;s8;s8;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;; 1.7613236 0.7826937 0.5437276 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= 3081 NPrTT= 15455 LenC2= 2892 LenP2D= 10234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.75D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -880.645317086954 -880.679527743909 -0.034210656956 -880.813598326383 -0.134070582474 -880.815960791764 -0.002362465380 -880.834423382677 -0.018462590913 -880.835097891328 -0.000674508651 -880.835150627226 -0.000052735898 -880.835161090493 -0.000010463267 -880.835162828860 -0.000001738367 -880.835105320498 0.000057508362 -880.835105457721 -0.000000137223 -880.835105421911 0.000000035811 -880.835105534530 -0.000000112620 -880.835105539685 -0.000000005155 -880.835105539852 -0.000000000168 -880.835105539893 -0.000000000041 -880.835105539887 0.000000000006 -880.835105540 17 8.775504853351e+02 -3.221402607187e+03 8.905479263282e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29186817. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29177226. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 2.68D+02 8.63D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 5.94D+01 1.34D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 6.04D-01 1.88D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 8.43D-04 3.96D-03. 38 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 1.42D-07 4.20D-05. 8 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 1.80D-11 1.14D-06. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 3.37D-15 9.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 252 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.931 -0.549 104.741 0.002 0.007 41.061 251.270 5.837 198.886 0.004 0.015 59.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT389.300S Fri May 5 07:36:03 2017 -100.70085 -18.81825 -18.79390 -9.98350 -9.97051 -9.96579 -9.92756 -9.92667 -9.91489 -9.89292 -9.17989 -7.00568 -6.99182 -6.99167 -0.99795 -0.96689 -0.80969 -0.76217 -0.71112 -0.66917 -0.63380 -0.58649 -0.54243 -0.50556 -0.49148 -0.45067 -0.42030 -0.39582 -0.39236 -0.37100 -0.36137 -0.34942 -0.33974 -0.32777 -0.32555 -0.31398 -0.30714 -0.26774 -0.26113 -0.22053 -0.19084 -0.04230 -0.03266 -0.01719 0.00324 0.06280 0.09609 0.10662 0.10788 0.12700 0.15072 0.16090 0.17420 0.17818 0.18080 0.20263 0.23989 0.24664 0.25715 0.26472 0.27641 0.29958 0.33248 0.33934 0.35083 0.35272 0.36269 0.37761 0.38581 0.40128 0.40339 0.40886 0.42662 0.44103 0.49863 0.50125 0.51547 0.51917 0.54259 0.58605 0.62706 0.63869 0.64111 0.65296 0.69460 0.70583 0.74497 0.76148 0.76571 0.79957 0.85567 0.87574 0.88596 0.90947 0.95513 0.98824 1.01353 1.06941 1.08211 1.08863 1.10636 1.12480 1.18433 1.24760 1.29832 1.36768 1.68356 1.74192 5.87761 5.91105 5.91191 8.81193 22.24430 22.50636 22.56564 22.63086 22.65231 22.66962 22.77206 41.48962 41.52133 217.71413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O C C C C C C C H H H H H H H -0.073348 -0.431343 -0.492522 0.416648 -0.005669 -0.414854 0.222433 -0.776286 -0.059512 -0.364094 0.260315 0.243354 0.216203 0.243403 0.251609 0.386732 0.376931 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.073348 -0.044612 -0.115591 0.416648 -0.005669 -0.154539 0.222433 -0.073326 -0.059512 -0.112486 0.00000 -3.76100426e-01 -8.25365303e-01 -6.38579811e-05 1.26931363e+02 -5.49022404e-01 1.04741181e+02 1.54631171e-03 7.02081071e-03 4.10611905e+01 -2.7422 -0.0022 0.0010 0.0012 7.8769 8.1890 73.6611 120.4781 162.7006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.6244 120.4726 162.6986 208.9556 237.4581 256.2630 269.2329 288.9634 337.3969 355.9781 490.3931 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