Gaussian 09 GINC-KIMIK2026 CBGUSER 000092596 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.43329999999992 0 1 AuxInfo=1/0/N:7,10,11,5,9,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClClClO1C3C3C3C3C3C3C3HHH/rB:;;;;s1s5;s5;s2s6;s3s7;s8s9;s4s5;s7;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12531.inp" -scrdir="/scratch/" chk=000092596.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 7 7 8 9 10 11 6 8 9 11 6 7 11 8 9 12 10 10 13 14 1.736 1.7299 1.7212 1.2318 1.3949 1.3951 1.4586 1.3949 1.3949 1.0882 1.395 1.395 1.0881 1.1032 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 6 6 7 1 1 5 5 5 9 2 2 6 3 3 7 8 8 9 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 11 11 5 8 8 9 12 12 6 10 10 7 10 10 9 13 13 5 14 14 119.9966 122.31 117.6934 119.2661 120.7307 120.0032 120.0078 120.055 119.937 122.4516 117.5525 119.996 120.0009 120.0117 119.9875 120.0089 120.1971 119.7941 122.9233 120.8869 116.0665 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 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 12 12 2 2 6 6 3 3 7 7 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 8 1 8 9 12 9 12 4 14 4 14 2 10 2 10 3 10 3 10 9 13 9 13 8 13 8 13 179.9888 -0.0237 0.0005 179.9881 0.0091 179.9074 179.9979 -0.1038 120.0019 -55.9888 -59.9867 124.0226 0.0177 179.9972 -179.9697 0.0099 179.9971 0.0193 0.0987 -179.8791 179.9991 -0.019 0.0185 -179.9995 179.9891 0.0071 -0.0331 179.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 73 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17257 LenC2= 3159 LenP2D= 10510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.58D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00560 0.01840 0.02049 0.02148 0.02155 0.02155 0.02155 0.02156 0.02164 0.02206 0.08156 0.14868 0.15854 0.16116 0.16656 0.20759 0.22826 0.24194 0.24895 0.24990 0.25163 0.26753 0.27337 0.30330 0.32249 0.33645 0.35016 0.35114 0.35993 0.42555 0.42781 0.45204 0.46451 0.47577 0.50653 0.89496 RFO step: Lambda=-3.81631838D-07. 1 2 0.00077600 0.00000051 0.00000045 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.42450 3.41364 3.42937 2.37653 2.68456 2.68437 2.82855 2.67033 2.64561 2.06874 2.66475 2.66524 2.06542 2.10155 2.08571 2.14041 2.05706 2.10359 2.08766 2.09194 2.08569 2.05769 2.13981 2.11816 2.05786 2.10717 2.08934 2.06964 2.12421 2.07166 2.09669 2.11484 2.14382 2.11845 2.02092 3.14119 -0.00084 -0.00097 3.14018 0.00024 -3.14159 -3.14080 0.00055 -3.14084 0.00154 0.00019 -3.14062 0.00073 -3.14123 -3.14043 0.00080 -3.14097 0.00042 0.00088 -3.14093 3.14109 -0.00050 -0.00015 3.14144 3.14092 -0.00067 -0.00046 3.14113 0.00010 0.00010 -0.00020 0.00005 -0.00008 -0.00011 0.00015 0.00008 0.00009 -0.00001 -0.00006 -0.00002 0.00001 -0.00003 0.00006 -0.00011 0.00005 -0.00009 0.00012 -0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00006 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00042 0.00010 0.00012 -0.00012 0.00019 0.00008 0.00011 0.00001 -0.00010 0.00005 0.00006 0.00000 0.00009 -0.00002 -0.00008 0.00015 -0.00008 -0.00007 0.00001 0.00005 -0.00007 -0.00014 0.00021 -0.00007 0.00008 0.00007 -0.00015 0.00019 -0.00014 -0.00005 -0.00008 0.00001 0.00007 0.00039 0.00010 0.00062 0.00033 -0.00012 -0.00012 -0.00034 -0.00034 0.00008 0.00027 0.00030 0.00049 -0.00012 -0.00029 0.00017 0.00000 -0.00002 0.00005 -0.00002 0.00006 -0.00023 -0.00019 -0.00007 -0.00002 0.00011 0.00007 0.00004 0.00000 0.00030 0.00030 -0.00059 0.00001 -0.00026 -0.00023 0.00040 0.00019 0.00022 -0.00004 -0.00009 -0.00005 0.00002 -0.00008 0.00023 -0.00051 0.00028 -0.00050 0.00066 -0.00015 0.00001 0.00019 -0.00021 -0.00001 0.00005 -0.00004 0.00012 0.00011 -0.00024 0.00018 -0.00007 -0.00011 -0.00010 0.00016 -0.00006 -0.00024 0.00049 -0.00002 0.00072 0.00000 0.00043 -0.00021 0.00021 -0.00142 -0.00214 -0.00120 -0.00192 -0.00027 0.00017 -0.00099 -0.00056 -0.00016 -0.00044 -0.00061 -0.00089 0.00055 0.00028 0.00012 -0.00014 0.00010 0.00038 0.00038 0.00065 0.00032 0.00026 -0.00101 0.00011 -0.00014 -0.00036 0.00060 0.00027 0.00032 -0.00002 -0.00018 0.00000 0.00008 -0.00008 0.00032 -0.00053 0.00021 -0.00036 0.00058 -0.00022 0.00003 0.00025 -0.00027 -0.00015 0.00026 -0.00011 0.00020 0.00018 -0.00039 0.00037 -0.00021 -0.00016 -0.00018 0.00017 0.00002 0.00015 0.00059 0.00060 0.00104 -0.00012 0.00030 -0.00055 -0.00013 -0.00134 -0.00187 -0.00090 -0.00142 -0.00039 -0.00013 -0.00083 -0.00056 -0.00018 -0.00039 -0.00063 -0.00083 0.00032 0.00009 0.00006 -0.00017 0.00022 0.00045 0.00042 0.00065 3.42482 3.41390 3.42836 2.37664 2.68442 2.68401 2.82914 2.67060 2.64594 2.06872 2.66457 2.66524 2.06550 2.10147 2.08603 2.13988 2.05727 2.10323 2.08824 2.09171 2.08572 2.05794 2.13953 2.11801 2.05812 2.10706 2.08955 2.06982 2.12382 2.07203 2.09649 2.11467 2.14364 2.11861 2.02093 3.14134 -0.00025 -0.00037 3.14122 0.00012 -3.14129 -3.14136 0.00042 3.14100 -0.00033 -0.00071 3.14114 0.00033 -3.14136 -3.14126 0.00024 -3.14115 0.00002 0.00025 3.14142 3.14140 -0.00041 -0.00010 3.14128 3.14114 -0.00023 -0.00004 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000054 0.003614 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.561873e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 5 6 7 7 8 9 10 11 6 8 9 11 6 7 11 8 9 12 10 10 13 14 1.8122 1.8064 1.8147 1.2576 1.4206 1.4205 1.4968 1.4131 1.4 1.0947 1.4101 1.4104 1.093 1.1121 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 7 1 1 5 5 5 9 2 2 6 3 3 7 8 8 9 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 11 11 5 8 8 9 12 12 6 10 10 7 10 10 9 13 13 5 14 14 119.5023 122.6367 117.8609 120.5266 119.6143 119.8591 119.5013 117.8969 122.6018 121.3614 117.9065 120.7321 119.7105 118.5815 121.708 118.6972 120.1317 121.1711 122.8318 121.3781 115.7901 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 12 12 2 2 6 6 3 3 7 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 8 1 8 9 12 9 12 4 14 4 14 2 10 2 10 3 10 3 10 9 13 9 13 8 13 8 179.9772 -0.0483 -0.0557 179.9188 0.0139 -179.9997 -179.9547 0.0317 180.0431 0.088 0.0107 180.0557 0.0415 -179.9792 -179.9333 0.046 -179.9641 0.0238 0.0502 180.0381 179.9711 -0.0287 -0.0088 179.9913 179.9616 -0.0386 -0.0265 -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 0 206.43329999999992 AuxInfo=1/0/N:7,10,11,5,9,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClClClO1C3C3C3C3C3C3C3HHH/rB:;;;;s1s5;s5;s2s6;s3s7;s8s9;s4s5;s7;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.210425 0.000000 6.247109 5.367148 0.000000 3.921631 6.146161 5.548478 0.000000 2.706826 4.030025 4.000519 2.366052 0.000000 1.735984 2.743707 4.511228 3.454896 1.394882 0.000000 4.007761 4.518772 2.703547 3.004367 1.395072 2.416130 0.000000 2.726611 1.729863 4.000605 4.658654 2.416100 1.394945 2.789887 0.000000 4.525970 3.985643 1.721155 4.335046 2.416310 2.790073 1.394932 2.416317 0.000000 4.021087 2.677856 2.703747 5.013051 2.789868 2.416114 2.415998 1.395000 1.394998 0.000000 3.036275 5.242802 5.140255 1.231828 1.458639 2.499668 2.442387 3.769128 3.731443 4.247728 0.000000 4.863474 5.606864 2.851665 2.882790 2.156649 3.402717 1.088225 3.878111 2.155268 3.401842 2.641223 0.000000 4.884403 2.805875 2.849356 6.079774 3.877942 3.403531 3.400726 2.157971 2.153681 1.088078 5.335677 4.298291 0.000000 2.961814 5.506945 5.910235 2.032137 2.181460 2.880167 3.254963 4.203151 4.468447 4.847795 1.103173 3.472802 5.918927 0.000000 0.8260947 0.5884558 0.3478474 -10.00035 -9.99999 -9.99281 -9.95763 -9.95262 -9.94938 -9.21982 -9.21694 -9.21390 -7.04545 -7.04273 -7.03944 -7.03170 -7.03094 -7.02878 -7.02793 -7.02572 -7.02505 -0.99792 -0.88550 -0.85100 -0.82894 -0.78933 -0.72890 -0.68723 -0.63996 -0.57676 -0.54939 -0.50174 -0.49274 -0.46061 -0.43851 -0.43075 -0.41746 -0.39747 -0.38817 -0.37760 -0.36419 -0.36151 -0.33278 -0.31255 -0.29893 -0.29758 -0.29099 -0.25965 -0.23939 -0.23054 -0.11468 -0.07650 -0.06355 -0.04139 0.00002 0.03195 0.05923 0.10732 0.12355 0.13457 0.14608 0.15561 0.18901 0.21310 0.23942 0.24169 0.24917 0.28209 0.30123 0.31586 0.32550 0.32672 0.33283 0.34566 0.35132 0.36720 0.37663 0.38133 0.38931 0.40308 0.43607 0.46351 0.47924 0.48767 0.49701 0.52633 0.54639 0.57231 0.61298 0.62463 0.63094 0.63340 0.66473 0.67089 0.69344 0.69827 0.70440 0.72170 0.74945 0.79307 0.81567 0.85792 0.86400 0.86506 0.91824 0.95186 0.99920 1.01639 1.07605 1.12767 1.15010 1.19071 1.23870 1.36461 1.60875 5.83078 5.83733 5.84809 5.86287 5.86624 5.87854 5.87966 5.89257 5.94130 8.73920 8.86053 8.92832 22.20217 22.47404 22.49597 22.55005 22.63711 22.64577 22.76748 41.47551 217.64289 217.78124 217.85461 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 0.74383 1.22402 0.97479 1.00929 1.09382 0.92115 1.79396 1.79208 1.80226 0.22746 0.22756 0.22732 0.81812 0.79466 0.91760 0.73398 0.69673 0.94423 0.74383 1.22402 0.97468 1.00954 1.09378 0.92006 1.80083 1.78531 1.80223 0.22693 0.22812 0.22742 0.90554 0.70852 0.91628 0.87333 0.56602 0.94852 0.74382 1.22403 0.97450 1.00975 1.09117 0.92324 1.79459 1.79176 1.80238 0.22737 0.22757 0.22743 0.82654 0.79090 0.91787 0.75295 0.69602 0.95418 1.13256 0.85912 0.98327 0.86072 1.27314 0.97901 1.11124 0.37778 0.28065 0.29705 1.17426 0.81390 0.76314 0.32121 0.93272 0.91436 0.80467 -0.09302 -0.38623 0.20081 1.17430 0.81385 0.73634 0.71081 0.87582 0.87197 0.86545 0.02300 0.04562 0.25000 1.17433 0.81398 0.75288 0.52975 0.90408 0.95587 0.77624 0.03781 0.19791 0.21081 1.17433 0.81392 0.74778 0.60427 0.92990 0.82909 0.84890 -0.08754 -0.02828 0.24048 1.17435 0.81400 0.75470 0.58959 0.89706 0.87383 0.83587 -0.01842 -0.03776 0.24862 1.17433 0.81402 0.75281 0.50029 0.95396 0.89757 0.78639 0.17459 -0.06410 0.20122 1.17454 0.81390 0.79649 0.47599 0.92280 0.74517 0.85595 0.13013 0.15132 0.12128 0.51103 0.20289 0.50931 0.20501 0.51495 0.27837 1.5663 -0.3925 -1.6322 2.2960 -86.4053 -86.0085 -83.7389 2.5973 5.1860 -2.3468 -1.0211 -0.6242 1.6454 2.5973 5.1860 -2.3468 -20.6552 56.0372 -0.3572 -13.8557 -4.5951 -12.4354 -19.1576 16.2716 -3.1882 5.6612 -1703.6709 -1755.3175 -109.8166 -55.2227 26.6160 -100.0734 -1.8718 -13.9681 5.5344 -597.3866 -297.0192 -322.9217 -13.5897 3.7232 -35.0778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.43329999999992 AuxInfo=1/0/N:7,10,11,5,9,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClClClO1C3C3C3C3C3C3C3HHH/rB:;;;;s1s5;s5;s2s6;s3s7;s8s9;s4s5;s7;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.248866 0.000000 6.436273 5.526968 0.000000 4.415864 6.509741 5.418020 0.000000 2.813774 4.130926 4.111425 2.421394 0.000000 1.812166 2.813694 4.624262 3.707821 1.420610 0.000000 4.131619 4.629622 2.787769 2.849450 1.420506 2.454286 0.000000 2.794916 1.806419 4.092422 4.873278 2.452305 1.413079 2.823700 0.000000 4.621668 4.078015 1.814743 4.248648 2.436490 2.809575 1.399999 2.426445 0.000000 4.116597 2.763335 2.780548 5.104342 2.841036 2.453937 2.454544 1.410128 1.410386 0.000000 3.162629 5.372015 5.279883 1.257605 1.496802 2.559706 2.499106 3.843565 3.788601 4.336995 0.000000 4.975122 5.724175 2.962336 2.485214 2.161356 3.433118 1.094733 3.918032 2.193168 3.458669 2.656144 0.000000 4.969747 2.878837 2.919508 6.174983 3.934005 3.442747 3.446060 2.174951 2.186217 1.092973 5.429917 4.368448 0.000000 2.646340 5.420249 6.259979 2.067546 2.219369 2.753708 3.476797 4.160138 4.650866 4.947467 1.112092 3.756852 6.024280 0.000000 0.7853426 0.5605006 0.3270702 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= 134 134 134 134 134 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 17257 LenC2= 3147 LenP2D= 10406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.48D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 132 132 132 132 132 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1723.01028414454 -1722.84204810625 0.168236038286 -1723.08142186413 -0.239373757873 -1723.14738213444 -0.065960270312 -1723.20420150525 -0.056819370807 -1723.20686754889 -0.002666043642 -1723.20776052005 -0.000892971162 -1723.20785149965 -0.000090979598 -1723.20785575838 -0.000004258733 -1723.20785696199 -0.000001203606 -1723.20786369353 -0.000006731545 -1723.20786376650 -0.000000072970 -1723.20786360070 0.000000165804 -1723.20786384599 -0.000000245296 -1723.20786384968 -0.000000003687 -1723.20786385012 -0.000000000435 -1723.20786385016 -0.000000000045 -1723.20786385018 -0.000000000018 -1723.20786385017 0.000000000011 -1723.20786385 19 1.718580611477e+03 -5.722144220730e+03 1.458899504744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.16236744e-01 -1.54436208e-01 -6.42174421e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 8 6 6 6 6 6 6 6 1 1 1 -0.024378247 -0.026975913 -0.000398537 0.010492948 -0.034531660 0.002634409 0.028103594 0.031260126 0.000702872 -0.016502808 0.026850429 0.018392037 0.014809572 0.004498812 -0.001250445 0.009491431 0.007904851 -0.004030422 0.001916503 0.013791585 0.002184932 -0.000584749 0.019425239 -0.000506597 -0.019948194 -0.021681824 -0.001382557 0.011911039 0.002488642 0.000886103 -0.012522553 -0.020958691 -0.010236123 -0.002516864 0.003526035 0.000695926 0.003547342 -0.002101889 0.000486496 -0.003819013 -0.003495743 -0.008178096 0.034531660 0.014282074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1723.23006936862 -1723.23008162070 -0.000012252081 -1723.23008036359 0.000001257105 -1723.23008206511 -0.000001701520 -1723.23008209518 -0.000000030069 -1723.23008211402 -0.000000018839 -1723.23008211678 -0.000000002756 -1723.23008211683 -0.000000000055 -1723.23008211684 -0.000000000006 -1723.23008211685 -0.000000000008 -1723.23008212 10 1.717749883806e+03 -5.681054096842e+03 1.438850636082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -100.742569 -100.737715 -100.731443 -18.791757 -10.016454 -10.014356 -10.013690 -10.006589 -9.971237 -9.969055 -9.958915 -9.221410 -9.216586 -9.210361 -7.047562 -7.042890 -7.036425 -7.033365 -7.032709 -7.028482 -7.027794 -7.022291 -7.021816 -0.982547 -0.871961 -0.830150 -0.811993 -0.781066 -0.729359 -0.693673 -0.638698 -0.578097 -0.548530 -0.501139 -0.488215 -0.448358 -0.432785 -0.426516 -0.415916 -0.399244 -0.381172 -0.372770 -0.369206 -0.352970 -0.326257 -0.315638 -0.297416 -0.296232 -0.291462 -0.265994 -0.248811 -0.233956 -0.137081 -0.085895 -0.076854 -0.046617 -0.042857 -0.007887 0.059723 0.106660 0.111398 0.122690 0.143897 0.148479 0.184911 0.217450 0.226306 0.238514 0.258729 0.262266 0.273526 0.306231 0.315797 0.317003 0.332344 0.340959 0.349607 0.363069 0.369826 0.375908 0.378874 0.407344 0.425676 0.443678 0.468875 0.481923 0.496081 0.519015 0.523296 0.574055 0.594029 0.614971 0.624550 0.636568 0.666949 0.687556 0.694026 0.695793 0.699482 0.703836 0.738764 0.760222 0.801130 0.843589 0.862273 0.901066 0.913190 0.962916 0.975473 1.004899 1.089085 1.113701 1.149487 1.209747 1.233443 1.352605 1.635426 5.826328 5.832050 5.848279 5.861919 5.862394 5.879425 5.882002 5.891271 5.938642 8.695990 8.807181 8.888073 22.188585 22.458766 22.484303 22.541766 22.618722 22.633467 22.732599 41.493156 217.588226 217.712735 217.802865 137.016834 137.016849 137.016870 29.117315 15.955455 15.955757 15.955529 15.956169 15.953629 15.954083 15.953513 21.398381 21.398297 21.398216 20.478905 20.478584 20.478821 20.497935 20.498165 20.497952 20.498350 20.497817 20.497997 2.666426 1.876309 2.402663 2.695423 2.549983 2.113542 2.370598 1.624770 1.914320 1.772114 1.461532 1.524519 1.680224 1.880500 2.008215 1.106920 2.030800 1.915300 1.594537 2.018788 1.639384 2.080213 2.284042 2.148354 2.438536 2.533471 1.784119 1.969296 2.318619 1.775634 1.723396 2.700560 1.826992 2.887206 2.882082 1.930621 1.608294 1.404309 1.474152 1.198303 1.277782 1.208940 2.237248 1.301988 1.146487 1.924800 1.305651 1.502508 1.449876 1.463470 2.191402 1.382523 2.208064 2.162846 2.588560 1.761751 1.586801 2.320980 1.534864 2.422794 2.189203 2.679296 1.600664 2.316903 2.874517 3.063966 2.035789 3.014374 3.151013 3.143073 3.158584 3.201051 2.724354 2.881365 3.151937 2.731369 2.740688 2.789921 2.946902 2.604843 2.967662 3.016697 2.936297 2.933457 2.910261 3.053171 3.081256 3.351479 3.763211 3.202979 3.400194 2.922573 3.196633 5.037239 16.518045 16.522953 16.517130 16.573328 16.513517 16.529143 16.576377 16.569093 16.508414 34.820969 34.875403 34.917339 57.409889 57.407005 57.401377 57.403783 57.392874 57.398663 57.384277 105.845227 561.825808 561.957853 562.062866 1.717749883806D+03 PT559.300S 2017-06-19T22:26:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O C C C C C C C H H H 0.057137 0.045023 0.023941 -0.154545 0.554170 -0.367152 -0.353667 -0.072854 -0.131835 -0.191086 -0.187581 0.286081 0.285683 0.206685 0.00000 -10.01436 -10.01369 -10.00659 -9.97124 -9.96906 -9.95891 -9.22141 -9.21659 -9.21036 -7.04756 -7.04289 -7.03642 -7.03336 -7.03271 -7.02848 -7.02779 -7.02229 -7.02182 -0.98255 -0.87196 -0.83015 -0.81199 -0.78107 -0.72936 -0.69367 -0.63870 -0.57810 -0.54853 -0.50114 -0.48822 -0.44836 -0.43278 -0.42652 -0.41592 -0.39924 -0.38117 -0.37277 -0.36921 -0.35297 -0.32626 -0.31564 -0.29742 -0.29623 -0.29146 -0.26599 -0.24881 -0.23396 -0.13708 -0.08590 -0.07685 -0.04662 -0.04286 -0.00789 0.05972 0.10666 0.11140 0.12269 0.14390 0.14848 0.18491 0.21745 0.22631 0.23851 0.25873 0.26227 0.27353 0.30623 0.31580 0.31700 0.33234 0.34096 0.34961 0.36307 0.36983 0.37591 0.37887 0.40734 0.42568 0.44368 0.46888 0.48192 0.49608 0.51901 0.52330 0.57406 0.59403 0.61497 0.62455 0.63657 0.66695 0.68756 0.69403 0.69579 0.69948 0.70384 0.73876 0.76022 0.80113 0.84359 0.86227 0.90107 0.91319 0.96292 0.97547 1.00490 1.08908 1.11370 1.14949 1.20975 1.23344 1.35260 1.63543 5.82633 5.83205 5.84828 5.86192 5.86239 5.87942 5.88200 5.89127 5.93864 8.69599 8.80718 8.88807 22.18859 22.45877 22.48430 22.54177 22.61872 22.63347 22.73260 41.49316 217.58823 217.71274 217.80287 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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 0.74385 1.22399 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0.79547 0.49275 0.93060 0.90076 0.65688 0.13180 0.11377 0.16669 0.50187 0.19174 0.50499 0.20354 0.50831 0.28746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O C C C C C C C H H H 0.021246 0.014146 -0.018124 -0.189602 0.490768 -0.289465 -0.330482 -0.039335 -0.086372 -0.197597 -0.177277 0.306393 0.291469 0.204233 0.00000 5.40794216e-01 -4.94723461e-01 3.94244338e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3746 -1.2575 0.1002 1.8657 -85.0880 -90.3418 -84.0361 4.8077 -0.1478 0.4307 1.4006 -3.8532 2.4526 4.8077 -0.1478 0.4307 -34.1304 44.2990 17.0095 -8.4443 -13.5610 7.9599 -21.5050 16.7844 7.2528 -2.8485 -1702.9110 -1941.2920 -103.4593 -28.5793 -66.0514 -65.5069 -23.0098 -65.4618 -27.7631 -656.5590 -303.1604 -349.0096 -0.5144 -25.7666 -34.5454 0 -1723.2300821 3.393E-9 1.048E-4 1.0413125,-2.8647354,1.8234229,3.5744118,-0.1098974,0.3202339 C01 [X(C7H3Cl3O1)] 0.5407942 -0.4947235 0.0394244 @ -0.000111630 -0.000040605 -0.000015703 0.000025269 -0.000095422 0.000011383 -0.000128097 -0.000145883 -0.000019682 0.000005800 0.000048079 -0.000024133 0.000314959 0.000040199 -0.000003146 -0.000040079 0.000058208 -0.000017961 -0.000202660 -0.000103018 -0.000041735 0.000131518 0.000168610 0.000013505 0.000277773 0.000170648 0.000028164 -0.000133436 -0.000015417 -0.000014758 -0.000207311 -0.000100059 0.000086074 0.000023220 -0.000002416 0.000024976 0.000010526 -0.000000374 0.000012132 0.000034148 0.000017448 -0.000039115 206.43329999999992 AuxInfo=1/0/N:7,10,11,5,9,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClClClO1C3C3C3C3C3C3C3HHH/rB:;;;;s1s5;s5;s2s6;s3s7;s8s9;s4s5;s7;s10;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000092596 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H3Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.43329999999992 0 1 AuxInfo=1/0/N:7,10,11,5,9,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClClClO1C3C3C3C3C3C3C3HHH/rB:;;;;s1s5;s5;s2s6;s3s7;s8s9;s4s5;s7;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23258.inp" -scrdir="/scratch/" chk=000092596-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 000092596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 16 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000110 0.003274 0.001317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.2234648828 140 312 140 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.43329999999992 AuxInfo=1/0/N:7,10,11,5,9,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClClClO1C3C3C3C3C3C3C3HHH/rB:;;;;s1s5;s5;s2s6;s3s7;s8s9;s4s5;s7;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.248866 0.000000 6.436273 5.526969 0.000000 4.415864 6.509741 5.418021 0.000000 2.813774 4.130926 4.111425 2.421394 0.000000 1.812166 2.813694 4.624262 3.707821 1.420609 0.000000 4.131619 4.629621 2.787769 2.849450 1.420506 2.454285 0.000000 2.794916 1.806419 4.092423 4.873278 2.452306 1.413079 2.823700 0.000000 4.621668 4.078016 1.814743 4.248648 2.436490 2.809575 1.399999 2.426446 0.000000 4.116597 2.763335 2.780548 5.104342 2.841037 2.453938 2.454543 1.410128 1.410387 0.000000 3.162629 5.372016 5.279883 1.257605 1.496802 2.559707 2.499106 3.843565 3.788602 4.336996 0.000000 4.975122 5.724175 2.962337 2.485214 2.161356 3.433117 1.094733 3.918032 2.193168 3.458669 2.656144 0.000000 4.969747 2.878837 2.919508 6.174982 3.934005 3.442747 3.446059 2.174951 2.186216 1.092972 5.429917 4.368448 0.000000 2.646340 5.420249 6.259979 2.067546 2.219369 2.753707 3.476797 4.160138 4.650865 4.947467 1.112092 3.756852 6.024279 0.000000 C7H3Cl3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.43329999999992 AuxInfo=1/0/N:7,10,11,5,9,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:14ClClClO1C3C3C3C3C3C3C3HHH/rB:;;;;s1s5;s5;s2s6;s3s7;s8s9;s4s5;s7;s10;s11;/rC:;;;;;;;;;;;;;; 0.7853426 0.5605005 0.3270701 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= 3570 NPrTT= 17257 LenC2= 3147 LenP2D= 10406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.48D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 132 132 132 132 132 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1723.04314900847 -1722.35782823556 0.685320772908 -1722.94607955707 -0.588251321509 -1723.20241799446 -0.256338437391 -1723.22059215665 -0.018174162186 -1723.22743315019 -0.006840993540 -1723.22942321372 -0.001990063528 -1723.22987654150 -0.000453327787 -1723.22995091821 -0.000074376705 -1723.22996958797 -0.000018669758 -1723.22997286859 -0.000003280619 -1723.23008149472 -0.000108626130 -1723.23008157868 -0.000000083968 -1723.23008130498 0.000000273705 -1723.23008167926 -0.000000374281 -1723.23008170559 -0.000000026334 -1723.23008170634 -0.000000000745 -1723.23008170642 -0.000000000079 -1723.23008170644 -0.000000000023 -1723.23008171 19 1.717749443371e+03 -5.681052648835e+03 1.438849658875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194207. IVT= 79282 IEndB= 79282 NGot= 402653184 MDV= 353860518 LenX= 353860518 LenY= 353840477 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50119470. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.02D-14 2.22D-09 XBig12= 3.62D+02 1.12D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.02D-14 2.22D-09 XBig12= 8.94D+01 2.21D+00. 42 vectors produced by pass 2 Test12= 1.02D-14 2.22D-09 XBig12= 8.47D-01 2.28D-01. 42 vectors produced by pass 3 Test12= 1.02D-14 2.22D-09 XBig12= 2.48D-03 6.56D-03. 42 vectors produced by pass 4 Test12= 1.02D-14 2.22D-09 XBig12= 8.13D-07 1.05D-04. 12 vectors produced by pass 5 Test12= 1.02D-14 2.22D-09 XBig12= 1.17D-10 1.59D-06. 2 vectors produced by pass 6 Test12= 1.02D-14 2.22D-09 XBig12= 6.06D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 224 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.915 -1.853 134.857 -0.004 -0.001 38.113 299.048 -17.706 284.365 -0.028 0.009 53.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.200S 2017-06-19T22:28:55.000+02:00 -100.74259 -100.73773 -100.73146 -18.79176 -10.01646 -10.01437 -10.01369 -10.00660 -9.97125 -9.96906 -9.95893 -9.22143 -9.21660 -9.21037 -7.04758 -7.04291 -7.03644 -7.03338 -7.03273 -7.02850 -7.02781 -7.02230 -7.02183 -0.98255 -0.87197 -0.83016 -0.81200 -0.78107 -0.72936 -0.69368 -0.63870 -0.57810 -0.54853 -0.50114 -0.48822 -0.44836 -0.43279 -0.42652 -0.41593 -0.39925 -0.38118 -0.37277 -0.36921 -0.35298 -0.32626 -0.31564 -0.29743 -0.29624 -0.29147 -0.26600 -0.24882 -0.23396 -0.13709 -0.08590 -0.07687 -0.04662 -0.04286 -0.00789 0.05972 0.10665 0.11140 0.12269 0.14390 0.14848 0.18488 0.21744 0.22623 0.23850 0.25873 0.26223 0.27350 0.30622 0.31578 0.31700 0.33234 0.34095 0.34957 0.36305 0.36984 0.37590 0.37886 0.40734 0.42568 0.44368 0.46886 0.48196 0.49610 0.51901 0.52328 0.57406 0.59407 0.61500 0.62449 0.63653 0.66691 0.68752 0.69400 0.69575 0.69946 0.70382 0.73879 0.76018 0.80111 0.84353 0.86225 0.90099 0.91318 0.96291 0.97546 1.00494 1.08900 1.11372 1.14946 1.20981 1.23343 1.35262 1.63545 5.82630 5.83204 5.84826 5.86191 5.86237 5.87940 5.88201 5.89126 5.93860 8.69596 8.80716 8.88804 22.18858 22.45876 22.48430 22.54176 22.61871 22.63346 22.73259 41.49315 217.58821 217.71272 217.80284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O C C C C C C C H H H 0.021235 0.014139 -0.018174 -0.189606 0.490780 -0.289377 -0.330538 -0.039390 -0.086268 -0.197643 -0.177290 0.306387 0.291504 0.204241 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl O C C C C C C C 0.021235 0.014139 -0.018174 -0.189606 0.490780 -0.289377 -0.024152 -0.039390 -0.086268 0.093862 0.026951 0.00000 1.70426626e-01 -7.14030232e-01 -6.45438877e-04 1.49914530e+02 -1.85255526e+00 1.34856800e+02 -4.32865570e-03 -7.78579764e-04 3.81133838e+01 -4.2904 -0.0006 0.0020 0.0021 3.5432 7.4979 62.9588 114.0227 158.6386 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.9563 114.0196 158.6344 160.4829 185.3604 200.9434 210.7252 308.6429 316.8408 349.6218 388.2390 496.7922 508.1253 528.6530 544.5182 690.2925 706.8978 770.0019 877.1473 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