Gaussian 09 GINC-KIMIK2075 CBGUSER 000093440 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.3933999999999 0 1 AuxInfo=1/0/N:16,11,17,10,13,7,15,9,14,6,12,8,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s3s8;s9;s4s12s13;s5s10;s11;s15s16;s10;s11;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15721.inp" -scrdir="/scratch/" chk=000093440.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 13 13 15 16 16 17 8 9 12 14 15 7 8 9 10 11 12 13 15 18 16 19 14 14 20 17 17 21 22 1.7431 1.7315 1.7405 1.7311 1.721 1.4468 1.3999 1.3998 1.395 1.395 1.3948 1.395 1.3949 1.0885 1.395 1.0874 1.395 1.3951 1.0883 1.3949 1.3951 1.086 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 8 6 6 10 1 1 6 2 2 6 7 7 15 7 7 16 3 3 8 9 9 14 4 4 12 5 5 10 11 11 17 15 15 16 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 6 13 13 15 18 18 16 19 19 8 14 14 14 20 20 12 13 13 10 17 17 17 21 21 16 22 22 120.7859 119.8885 119.3255 120.0282 119.9634 120.0084 119.2915 120.3707 120.3377 122.0076 117.6598 120.3327 119.9998 120.1326 119.8676 119.9867 120.9536 119.0597 120.4594 119.5367 120.0039 120.0018 119.964 120.0342 122.7053 117.2964 119.9983 120.0398 119.9587 120.0015 120.0032 119.9964 120.0005 120.0004 120.8154 119.1841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 2 2 6 6 7 7 18 18 7 7 19 19 3 3 8 8 9 9 20 20 5 5 10 10 11 11 21 21 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 2 13 2 13 15 18 15 18 16 19 16 19 3 14 3 14 14 20 14 20 5 17 5 17 17 21 17 21 4 13 4 13 4 12 4 12 16 22 16 22 15 22 15 22 90.0776 -89.9549 -89.966 90.0014 -0.0161 179.9654 -179.9727 0.0088 0.0654 -179.9845 -179.9777 -0.0275 179.9862 -0.0136 0.0188 -179.9811 179.9954 0.0139 -0.0371 179.9813 -0.0654 179.9953 179.9533 0.0139 179.9756 -0.0274 0.0233 -179.9797 179.9932 0.0136 -0.0069 -179.9865 0.0231 -179.9813 -179.995 0.0006 0.0311 -179.9582 179.971 -0.0183 -179.9901 -0.0003 0.0129 -179.9973 179.9927 0.0023 -0.0277 179.9819 0.0093 179.9999 -179.9863 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 8778 NPrTT= 41983 LenC2= 7273 LenP2D= 22496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01466 0.01891 0.01944 0.02099 0.02120 0.02126 0.02142 0.02154 0.02154 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.14727 0.16000 0.16000 0.16000 0.16007 0.16098 0.22017 0.23500 0.23581 0.24619 0.25000 0.25000 0.25000 0.25000 0.25000 0.25008 0.25113 0.25204 0.27621 0.31354 0.31824 0.32438 0.32973 0.34994 0.35031 0.35122 0.35192 0.35282 0.38941 0.42254 0.42360 0.42460 0.42481 0.45785 0.46224 0.46328 0.46456 0.46465 0.46477 0.46540 0.50021 RFO step: Lambda=-6.50064042D-06. 1 2 3 0.00154997 0.00000134 0.00000000 0.00000088 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.41663 3.42779 3.40185 3.41288 3.44320 2.83651 2.68515 2.67885 2.67740 2.67768 2.67750 2.65777 2.65886 2.06719 2.66857 2.06876 2.67132 2.65826 2.06430 2.66153 2.67122 2.06931 2.06714 2.12219 2.12878 2.03222 2.08854 2.10152 2.09312 2.06753 2.08129 2.13437 2.08764 2.05046 2.14508 2.07455 2.10661 2.10202 2.09423 2.09028 2.09867 2.10987 2.10188 2.07144 2.07363 2.10976 2.09980 2.11036 2.06320 2.10962 2.07291 2.07762 2.13266 2.10626 2.09470 2.08223 2.06555 2.10358 2.11405 1.56854 -1.57661 -1.57409 1.56395 -0.00214 3.13977 3.14044 -0.00084 0.00066 -3.14116 3.14127 -0.00056 3.13920 -0.00463 0.00115 3.14049 -3.13887 0.00444 -0.00084 -3.14071 0.00206 -3.13955 -3.13984 0.00172 -3.14080 0.00134 0.00102 -3.14002 3.14027 -0.00081 0.00092 -3.14017 0.00016 -3.14125 3.14003 -0.00138 -0.00125 3.14034 3.14037 -0.00123 3.14149 -0.00009 -0.00064 3.14095 -3.14094 0.00053 0.00015 -3.14157 0.00019 -3.14128 -3.14159 0.00013 -0.00032 0.00015 -0.00105 -0.00031 0.00051 -0.00088 0.00004 -0.00028 0.00002 -0.00026 -0.00037 -0.00008 -0.00026 -0.00013 -0.00011 -0.00006 -0.00013 0.00003 -0.00011 -0.00037 -0.00001 -0.00009 -0.00011 0.00008 0.00000 -0.00008 0.00008 -0.00003 -0.00004 0.00001 -0.00010 0.00009 0.00009 -0.00022 0.00013 -0.00017 0.00007 0.00009 0.00014 0.00000 -0.00015 -0.00007 0.00013 -0.00006 -0.00019 0.00006 0.00013 0.00022 -0.00032 0.00011 -0.00010 -0.00019 0.00029 -0.00011 0.00002 0.00010 -0.00010 0.00012 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00105 0.00165 0.00009 0.00106 0.00222 -0.00038 -0.00013 -0.00040 0.00000 -0.00023 -0.00030 -0.00028 -0.00041 -0.00028 -0.00019 -0.00014 -0.00037 -0.00010 -0.00023 -0.00043 0.00004 -0.00005 -0.00025 0.00021 0.00045 -0.00066 -0.00019 -0.00013 0.00032 -0.00035 -0.00002 0.00038 -0.00054 -0.00038 0.00092 -0.00090 0.00046 0.00044 0.00005 -0.00017 0.00012 0.00025 0.00007 -0.00033 -0.00087 0.00040 0.00047 -0.00030 -0.00026 0.00056 -0.00056 -0.00057 0.00112 0.00001 -0.00002 0.00002 -0.00060 0.00016 0.00045 -0.00043 -0.00029 -0.00029 -0.00015 0.00017 0.00012 0.00004 -0.00001 -0.00011 -0.00019 0.00002 -0.00006 0.00020 0.00015 0.00006 0.00001 -0.00021 -0.00012 -0.00008 0.00002 0.00004 0.00001 0.00008 0.00006 0.00000 0.00000 0.00007 0.00008 0.00002 -0.00005 0.00006 -0.00001 0.00009 0.00001 -0.00001 -0.00008 -0.00007 -0.00007 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00006 0.00007 -0.00008 -0.00008 0.00000 -0.00001 -0.00152 -0.00022 -0.00337 -0.00141 0.00061 -0.00196 0.00025 -0.00031 0.00014 -0.00035 -0.00058 0.00008 -0.00027 -0.00017 -0.00005 -0.00003 0.00005 0.00021 -0.00017 -0.00050 0.00004 -0.00019 -0.00014 0.00025 -0.00019 -0.00006 0.00043 -0.00003 -0.00040 0.00029 -0.00046 0.00016 0.00060 -0.00072 0.00012 -0.00025 0.00005 0.00020 0.00070 0.00018 -0.00088 -0.00047 0.00059 -0.00012 -0.00027 -0.00006 0.00033 0.00104 -0.00121 0.00017 -0.00011 -0.00046 0.00057 -0.00050 0.00000 0.00049 -0.00013 0.00060 -0.00047 -0.00193 -0.00148 -0.00160 -0.00114 0.00059 0.00044 0.00028 0.00013 -0.00043 -0.00020 -0.00011 0.00012 0.00018 0.00076 -0.00027 0.00031 -0.00021 -0.00085 0.00025 -0.00039 -0.00036 -0.00035 -0.00021 -0.00020 -0.00006 0.00004 -0.00028 -0.00019 0.00025 0.00038 -0.00032 -0.00020 -0.00032 -0.00015 0.00032 0.00049 0.00003 0.00004 0.00002 0.00003 0.00021 0.00020 0.00011 0.00011 -0.00032 -0.00009 -0.00045 -0.00021 0.00041 0.00017 0.00024 0.00001 -0.00047 0.00143 -0.00328 -0.00034 0.00283 -0.00234 0.00011 -0.00071 0.00014 -0.00058 -0.00088 -0.00020 -0.00068 -0.00045 -0.00024 -0.00017 -0.00032 0.00011 -0.00039 -0.00093 0.00008 -0.00023 -0.00039 0.00045 0.00026 -0.00071 0.00025 -0.00016 -0.00008 -0.00006 -0.00048 0.00054 0.00006 -0.00110 0.00104 -0.00115 0.00051 0.00064 0.00075 0.00002 -0.00077 -0.00022 0.00067 -0.00045 -0.00114 0.00034 0.00080 0.00074 -0.00147 0.00073 -0.00067 -0.00103 0.00170 -0.00049 -0.00002 0.00051 -0.00073 0.00076 -0.00003 -0.00236 -0.00177 -0.00189 -0.00129 0.00076 0.00057 0.00032 0.00012 -0.00054 -0.00039 -0.00010 0.00006 0.00038 0.00091 -0.00021 0.00032 -0.00043 -0.00097 0.00017 -0.00037 -0.00032 -0.00034 -0.00013 -0.00014 -0.00006 0.00005 -0.00021 -0.00011 0.00027 0.00032 -0.00026 -0.00020 -0.00023 -0.00014 0.00031 0.00041 -0.00004 -0.00003 -0.00002 -0.00001 0.00019 0.00019 0.00009 0.00008 -0.00033 -0.00009 -0.00038 -0.00015 0.00033 0.00009 0.00024 0.00000 3.41616 3.42922 3.39857 3.41254 3.44603 2.83417 2.68527 2.67814 2.67754 2.67710 2.67662 2.65757 2.65818 2.06674 2.66833 2.06858 2.67100 2.65837 2.06391 2.66060 2.67130 2.06908 2.06676 2.12264 2.12904 2.03151 2.08878 2.10136 2.09304 2.06746 2.08081 2.13491 2.08770 2.04936 2.14612 2.07341 2.10711 2.10266 2.09499 2.09030 2.09790 2.10965 2.10254 2.07099 2.07249 2.11009 2.10060 2.11110 2.06173 2.11035 2.07224 2.07659 2.13436 2.10577 2.09468 2.08274 2.06482 2.10435 2.11402 1.56618 -1.57838 -1.57598 1.56265 -0.00137 3.14033 3.14075 -0.00073 0.00012 -3.14155 3.14118 -0.00049 3.13958 -0.00372 0.00094 3.14081 -3.13930 0.00347 -0.00067 -3.14109 0.00174 -3.13989 -3.13997 0.00158 -3.14086 0.00139 0.00081 -3.14013 3.14054 -0.00049 0.00066 -3.14037 -0.00007 -3.14139 3.14034 -0.00097 -0.00129 3.14031 3.14035 -0.00124 -3.14150 0.00009 -0.00056 3.14103 -3.14127 0.00043 -0.00024 3.14146 0.00052 -3.14118 -3.14135 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001045 0.000179 0.005301 0.001550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.241947e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 13 13 15 16 16 17 8 9 12 14 15 7 8 9 10 11 12 13 15 18 16 19 14 14 20 17 17 21 22 1.808 1.8139 1.8002 1.806 1.8221 1.501 1.4209 1.4176 1.4168 1.417 1.4169 1.4064 1.407 1.0939 1.4121 1.0947 1.4136 1.4067 1.0924 1.4084 1.4135 1.095 1.0939 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 7 7 8 6 6 10 1 1 6 2 2 6 7 7 15 7 7 16 3 3 8 9 9 14 4 4 12 5 5 10 11 11 17 15 15 16 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 6 12 12 6 13 13 15 18 18 16 19 19 8 14 14 14 20 20 12 13 13 10 17 17 17 21 21 16 22 22 121.5924 121.9699 116.4377 119.6644 120.4082 119.927 118.4606 119.2491 122.2904 119.6129 117.4828 122.9043 118.8631 120.6997 120.4371 119.9908 119.7643 120.2448 120.8865 120.4286 118.6849 118.8101 120.8802 120.3097 120.915 118.2125 120.8726 118.7689 119.0389 122.1922 120.6796 120.0177 119.3027 118.3472 120.5265 121.1263 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 1 1 6 6 2 2 6 6 7 7 18 18 7 7 19 19 3 3 8 8 9 9 20 20 5 5 10 10 11 11 21 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 10 11 10 11 1 12 1 12 2 13 2 13 15 18 15 18 16 19 16 19 3 14 3 14 14 20 14 20 5 17 5 17 17 21 17 21 4 13 4 13 4 12 4 12 16 22 16 22 15 22 15 89.8705 -90.3331 -90.1888 89.6076 -0.1225 179.8955 179.9338 -0.0483 0.0381 -179.9754 179.9816 -0.0319 179.8632 -0.2655 0.0657 179.937 -179.8438 0.2544 -0.0479 -179.9497 0.1182 -179.8831 -179.8998 0.0988 -179.9547 0.0768 0.0585 -179.91 179.9243 -0.0466 0.0527 -179.9182 0.0092 -179.9804 179.9105 -0.0791 -0.0715 179.9282 179.9298 -0.0704 -180.0056 -0.0054 -0.0369 179.9633 -179.9625 0.0302 0.0084 180.001 0.0107 -179.982 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97494 1.00906 1.09580 0.92078 1.80029 1.78576 1.80198 0.22692 0.22818 0.22725 0.89917 0.71314 0.91484 0.84602 0.58512 0.93713 0.74383 1.22402 0.97472 1.00929 1.09278 0.92422 1.79808 1.78816 1.80222 0.22707 0.22793 0.22728 0.87087 0.74435 0.91734 0.81636 0.62754 0.94489 0.74383 1.22401 0.97481 1.00937 1.09472 0.91611 1.79648 1.78941 1.80226 0.22731 0.22793 0.22744 0.84986 0.75940 0.91633 0.77534 0.64892 0.94979 0.74383 1.22402 0.97468 1.00954 1.09384 0.91738 1.78271 1.80351 1.80214 0.22841 0.22668 0.22745 0.67463 0.93998 0.91492 0.51676 0.91768 0.94724 0.74381 1.22405 0.97436 1.00986 1.08844 0.92344 1.79659 1.80222 1.79017 0.22731 0.22753 0.22774 0.85081 0.91488 0.77011 0.80307 0.95799 0.67083 1.17424 0.81373 0.75297 0.32756 0.93460 0.90033 0.81410 -0.13393 -0.40011 0.20833 1.17426 0.81382 0.75202 0.40059 0.90843 0.80145 0.93572 -0.15464 0.23432 -0.16968 1.17432 0.81378 0.73506 0.71288 0.91490 0.83150 0.85648 0.01380 0.01917 0.25135 1.17434 0.81379 0.74139 0.70160 0.90942 0.84898 0.84442 0.12335 -0.01915 0.26004 1.17433 0.81392 0.75070 0.52452 0.90743 0.78299 0.94843 -0.01385 0.21139 0.22008 1.17435 0.81398 0.75332 0.53042 0.93098 0.76998 0.93237 0.08361 0.22778 0.14720 1.17429 0.81386 0.73502 0.64952 0.89310 0.84679 0.87435 -0.04694 -0.07484 0.23449 1.17431 0.81399 0.74981 0.49613 0.90551 0.94221 0.79420 -0.00435 0.14106 0.20686 1.17432 0.81390 0.74106 0.66198 0.81011 0.94645 0.85213 -0.04465 -0.03917 0.23781 1.17436 0.81396 0.75332 0.60432 0.91135 0.83425 0.85857 -0.00153 0.24760 -0.05580 1.17438 0.81411 0.75767 0.50504 0.92549 0.75601 0.94294 -0.02125 0.23185 0.11044 1.17435 0.81406 0.75343 0.51918 0.95315 0.77443 0.90495 0.16224 0.22512 -0.05610 0.51432 0.21720 0.51800 0.22919 0.50942 0.20474 0.51885 0.24051 0.51564 0.22641 0.4158 -0.9699 -1.4637 1.8044 -132.0683 -133.2790 -127.3451 4.0198 -6.5369 -0.4458 -1.1708 -2.3815 3.5524 4.0198 -6.5369 -0.4458 116.0226 -31.8377 -56.1627 16.2242 -17.3883 -43.8236 36.6041 -8.7151 -12.0208 -0.6518 -6439.1840 -1835.8656 -722.6574 115.9485 -255.8038 93.5856 -8.1860 -159.6429 -3.1059 -1393.5225 -1206.3723 -455.2344 -10.5222 -42.2312 25.8534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:16,11,17,10,13,7,15,9,14,6,12,8,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s3s8;s9;s4s12s13;s5s10;s11;s15s16;s10;s11;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575053 0.000000 3.224542 6.423375 0.000000 5.587588 5.506057 3.253202 0.000000 5.865488 5.916895 8.540404 9.586365 0.000000 2.781448 2.800187 4.141397 4.660391 5.305012 0.000000 3.084587 3.123452 5.348788 6.161337 4.106364 1.501018 0.000000 1.808002 4.098855 2.804789 4.114295 6.071294 1.420922 2.550831 0.000000 4.081964 1.813909 4.610066 4.075187 6.077868 1.417589 2.552621 2.412922 0.000000 3.658069 3.705474 6.084293 6.972655 2.786976 2.522992 1.416818 3.414142 3.419164 0.000000 3.673748 3.702834 6.098905 6.985632 4.624985 2.532574 1.416965 3.428200 3.425384 2.453225 0.000000 2.789216 4.623301 1.800181 2.807713 7.335222 2.485468 3.862441 1.416871 2.809886 4.696835 4.710775 0.000000 4.623726 2.760963 4.111021 2.764505 7.332620 2.480674 3.857674 2.815730 1.406429 4.693617 4.702610 2.453114 0.000000 4.100253 4.075580 2.795812 1.806018 7.876879 2.854726 4.355743 2.434859 2.421495 5.205203 5.217523 1.413602 1.406689 0.000000 4.591388 4.639451 7.334212 8.358076 1.822063 3.806991 2.431380 4.678224 4.682207 1.407006 2.802928 6.022963 6.018226 6.576788 0.000000 4.615366 4.648478 7.355867 8.378165 4.102969 3.827232 2.449972 4.700697 4.698826 2.829694 1.412149 6.044568 6.035863 6.596870 2.423294 0.000000 5.025907 5.067905 7.917132 9.002917 2.791930 4.342713 2.841703 5.230676 5.231764 2.464713 2.455463 6.619965 6.612791 7.197430 1.408420 1.413550 0.000000 3.829530 3.879131 5.901659 6.688682 2.912470 2.742410 2.187818 3.462751 3.471604 1.093910 3.449242 4.567907 4.568521 5.016530 2.176174 3.923548 3.451203 0.000000 3.845299 3.863525 5.912650 6.694927 5.719720 2.741879 2.178620 3.471173 3.466172 3.443688 1.094739 4.576124 4.567621 5.021287 3.897666 2.179445 3.446731 4.353719 0.000000 5.716104 2.883497 4.969057 2.885560 8.034740 3.466879 4.731189 3.908107 2.179079 5.504660 5.512442 3.442426 1.092380 2.173263 6.783729 6.799849 7.370052 5.344536 5.342313 0.000000 5.354997 5.381984 8.065052 9.103400 4.962619 4.707703 3.442657 5.518119 5.514676 3.924725 2.177255 6.815989 6.806114 7.361801 3.416241 1.095034 2.170798 5.018569 2.511375 7.531642 0.000000 5.968460 6.010127 8.949735 10.096685 2.921867 5.436525 3.935532 6.300024 6.301161 3.451580 3.451644 7.697636 7.690148 8.291227 2.178379 2.189363 1.093885 4.347562 4.357404 8.421146 2.515011 0.000000 0.4674128 0.1610429 0.1363581 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= 204 204 205 205 205 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 8778 NPrTT= 41983 LenC2= 7191 LenP2D= 22197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 204 204 204 204 204 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.22015386444 -2759.26570182051 -0.045547956061 -2759.43364056195 -0.167938741446 -2759.42864795879 0.004992603160 -2759.47895746886 -0.050309510068 -2759.49745438459 -0.018496915733 -2759.49779070970 -0.000336325108 -2759.49784156861 -0.000050858908 -2759.49784742672 -0.000005858112 -2759.49784803085 -0.000000604128 -2759.49832757901 -0.000479548164 -2759.49832816342 -0.000000584405 -2759.49832805805 0.000000105372 -2759.49832819131 -0.000000133266 -2759.49832819599 -0.000000004678 -2759.49832819617 -0.000000000175 -2759.49832819621 -0.000000000048 -2759.49832819622 -0.000000000008 -2759.49832819622 0.000000000005 -2759.49832820 19 2.751995363605e+03 -1.000343509671e+04 2.756730023155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 402653184 MDV= 106986546 LenX= 106986546 LenY= 106937705 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63597774e-01 -3.81596610e-01 -5.75857886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.011395106 0.025448249 -0.002021902 0.021712983 -0.028907618 -0.001140597 -0.017711926 0.024867880 0.000849739 -0.034993424 -0.001931748 0.003614233 0.026171147 0.003300590 0.036596559 -0.004892162 -0.004502218 0.001537514 0.015172471 0.002701246 -0.002812571 -0.005434836 -0.016443460 0.001141771 -0.024018393 0.019162805 0.001763245 -0.000795864 0.000140247 0.013918357 -0.000968929 -0.000613181 -0.014450113 -0.002416586 -0.001573661 0.000291179 -0.002756416 -0.009657807 0.000530496 0.021490118 -0.008373047 -0.001840842 -0.018487810 -0.002413489 -0.025780152 0.001418037 -0.000144513 -0.005994576 0.015165331 0.001268926 -0.004388392 -0.001849226 0.000034347 0.004008739 -0.005027209 -0.000423506 -0.002832551 -0.002153621 -0.002647214 0.000340647 0.003206013 0.000145426 -0.004978142 0.005775194 0.000561745 0.001647360 0.036596559 0.012508362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2759.51719440889 -2759.51727030956 -0.000075900672 -2759.51725463747 0.000015672090 -2759.51728478671 -0.000030149242 -2759.51728543874 -0.000000652025 -2759.51728557116 -0.000000132424 -2759.51728558186 -0.000000010702 -2759.51728558318 -0.000000001321 -2759.51728558336 -0.000000000173 -2759.51728558324 0.000000000119 -2759.51728558336 -0.000000000125 -2759.51728558 11 2.750724923612e+03 -9.920497627742e+03 2.716002211841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 402653184 MDV= 106986546 LenX= 106986546 LenY= 106937705 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733535 -100.733495 -100.731907 -100.729357 -100.711006 -10.010420 -10.009522 -10.009144 -10.004272 -9.980316 -9.972018 -9.958386 -9.951253 -9.935500 -9.934057 -9.932604 -9.930575 -9.212355 -9.212296 -9.210739 -9.208258 -9.190047 -7.038847 -7.038675 -7.037073 -7.034337 -7.024245 -7.024198 -7.023541 -7.023271 -7.022818 -7.021752 -7.020310 -7.019572 -7.015842 -7.002076 -7.001690 -0.875153 -0.832509 -0.824737 -0.818881 -0.794558 -0.775935 -0.765653 -0.728693 -0.694117 -0.687407 -0.675690 -0.599297 -0.579595 -0.567419 -0.549319 -0.495670 -0.491973 -0.474257 -0.443739 -0.441543 -0.430233 -0.423035 -0.409636 -0.406856 -0.398117 -0.385204 -0.381357 -0.360415 -0.349370 -0.343182 -0.339327 -0.333512 -0.309782 -0.309405 -0.303596 -0.296538 -0.291287 -0.285352 -0.277154 -0.276627 -0.250801 -0.249287 -0.241333 -0.233124 -0.088943 -0.085855 -0.082920 -0.066478 -0.059228 -0.036541 -0.022835 -0.015728 0.007912 0.049718 0.070115 0.091273 0.118254 0.119506 0.125228 0.137999 0.147241 0.154281 0.180186 0.196672 0.200775 0.206952 0.223063 0.237232 0.249644 0.264152 0.271139 0.278498 0.292407 0.296422 0.299230 0.320989 0.322350 0.327835 0.334480 0.336262 0.350401 0.354649 0.356713 0.360909 0.373709 0.376210 0.381787 0.387948 0.391213 0.398768 0.412987 0.421968 0.432807 0.445330 0.455321 0.471516 0.478514 0.479778 0.496607 0.518689 0.526000 0.543281 0.558781 0.559958 0.593861 0.601150 0.606055 0.614333 0.628591 0.643356 0.646287 0.658235 0.664127 0.682778 0.683067 0.702295 0.713764 0.736165 0.745015 0.752476 0.762639 0.777517 0.791038 0.824632 0.858171 0.876499 0.883244 0.903784 0.913006 0.921171 0.931462 0.960888 0.991798 1.023211 1.023966 1.052137 1.120704 1.129293 1.141537 1.166618 1.190051 1.225900 1.234414 1.291928 1.331567 1.457325 5.823107 5.829018 5.855522 5.858868 5.868099 5.870437 5.882421 5.882722 5.885900 5.893731 5.899194 5.899755 5.903310 5.915523 5.970640 8.663968 8.801048 8.830939 8.850132 8.928780 22.194986 22.383414 22.497896 22.515163 22.525833 22.580717 22.622801 22.629262 22.646506 22.656660 22.752090 22.759511 217.551339 217.703675 217.738421 217.764227 217.846908 137.016839 137.016857 137.016816 137.016838 137.016876 15.955276 15.955656 15.955400 15.955258 15.956406 15.953528 15.953564 15.954596 15.953746 15.954955 15.955860 15.954799 21.398365 21.398438 21.398411 21.398302 21.398051 20.478456 20.478585 20.478638 20.478861 20.497965 20.498101 20.498383 20.498776 20.497729 20.498596 20.497646 20.498156 20.478980 20.497516 20.497599 1.837502 2.143926 2.390208 2.174555 2.939307 2.410530 2.609934 1.925548 2.064484 2.167695 2.089901 1.800940 1.849034 1.588559 1.823604 1.460515 1.380691 1.520055 1.396005 1.988437 1.768459 2.023666 1.576606 1.223918 1.585279 1.827615 1.924419 1.230526 1.616866 1.656189 1.621079 1.669351 2.283479 2.256922 1.954266 2.303857 2.323096 2.253244 2.472499 2.452743 1.713243 1.452684 1.991390 1.710813 2.738526 1.657145 1.774342 1.516368 1.530163 2.867093 2.687842 2.805701 2.995034 1.988914 1.745106 1.324531 1.157257 1.103431 1.537071 1.335614 1.260018 1.249390 1.364414 1.097195 1.573997 1.528737 1.344171 1.409445 1.407572 1.471213 1.261943 1.256909 1.477428 1.535050 1.893514 1.412021 1.542232 2.516306 2.076916 2.316383 1.912823 2.040725 1.549965 1.901613 2.133763 1.917691 1.910307 1.596511 2.082451 1.691251 2.138800 2.324262 2.032426 1.633326 2.136702 2.224334 2.033759 2.145719 2.594383 2.908208 2.579163 2.830833 2.135033 2.071315 3.142907 2.757435 3.018184 2.312948 3.058393 2.920253 3.152897 3.030047 3.085445 3.219262 3.210002 3.032323 3.048396 2.867246 2.738109 2.690613 2.889253 2.875174 2.993473 2.660987 2.905989 2.968243 2.949584 3.061502 3.039703 3.011023 3.057615 3.156144 2.965933 3.067669 3.118876 3.288782 3.460572 2.868783 3.669487 3.472138 3.341040 3.653540 3.123645 2.757769 3.502632 3.037506 16.522974 16.518325 16.515300 16.570766 16.520293 16.513423 16.514599 16.546133 16.565996 16.562717 16.565161 16.525878 16.577724 16.523343 16.502241 34.802708 34.862820 34.883933 34.904783 34.933651 57.407917 57.403427 57.408365 57.406018 57.407714 57.407543 57.398636 57.397144 57.393270 57.394869 57.380813 57.388744 561.779711 561.923521 561.982093 562.012354 562.103018 2.750724923612D+03 PT916S 2017-06-30T10:24:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.065776 0.039048 0.066674 0.054613 -0.003218 0.608186 0.303715 -0.323239 -0.398178 -0.319938 -0.363981 -0.099639 -0.219733 -0.153930 -0.140387 -0.196690 -0.224808 0.268479 0.252818 0.285838 0.240638 0.257955 0.00000 -10.01042 -10.00952 -10.00914 -10.00427 -9.98032 -9.97202 -9.95839 -9.95125 -9.93550 -9.93406 -9.93260 -9.93058 -9.21235 -9.21230 -9.21074 -9.20826 -9.19005 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73353 -100.73349 -100.73191 -100.72936 -100.71101 -10.01042 -10.00952 -10.00914 -10.00427 -9.98032 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-0.28652 0.00126 -0.00021 -0.00985 -0.07296 -0.11855 0.05877 0.00894 0.02834 0.13594 0.00374 -0.02408 -0.06917 0.00753 0.02732 -0.05802 -0.00083 -0.05846 0.00056 -0.00059 -0.00194 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22398 0.97513 1.00938 1.09696 0.92439 1.80007 1.78484 1.80212 0.22715 0.22858 0.22745 0.89375 0.69701 0.91399 0.86205 0.60613 0.95004 0.74385 1.22400 0.97495 1.00970 1.09358 0.92912 1.79719 1.78768 1.80234 0.22746 0.22837 0.22754 0.85556 0.73304 0.91573 0.83137 0.66157 0.96052 0.74385 1.22398 0.97510 1.00945 1.09812 0.91588 1.79617 1.78837 1.80247 0.22752 0.22826 0.22755 0.84356 0.74273 0.91745 0.79060 0.66120 0.95734 0.74385 1.22399 0.97494 1.00980 1.09561 0.92077 1.78131 1.80356 1.80226 0.22891 0.22691 0.22765 0.65155 0.93781 0.91394 0.54058 0.93723 0.95923 0.74383 1.22402 0.97464 1.01030 1.08881 0.92937 1.79607 1.80234 1.78909 0.22777 0.22785 0.22832 0.83893 0.91257 0.75000 0.83180 0.97668 0.70231 1.17433 0.81382 0.75048 0.39501 0.91548 0.88436 0.80564 -0.12443 -0.34848 0.21923 1.17435 0.81391 0.75003 0.44071 0.87801 0.79664 0.92381 -0.14809 0.23704 -0.17319 1.17445 0.81380 0.73550 0.74615 0.89702 0.80354 0.84217 -0.02101 0.02077 0.25194 1.17447 0.81381 0.74072 0.73808 0.88952 0.81717 0.83282 0.07597 -0.01996 0.25683 1.17437 0.81396 0.75214 0.54344 0.89829 0.77599 0.94470 -0.01123 0.21602 0.21225 1.17439 0.81402 0.75357 0.54939 0.92225 0.76364 0.92416 0.07973 0.23129 0.14033 1.17439 0.81393 0.73261 0.67908 0.87374 0.82702 0.86209 -0.04454 -0.06868 0.23662 1.17434 0.81403 0.75128 0.50612 0.89578 0.94182 0.79232 0.01119 0.13648 0.20993 1.17444 0.81394 0.74013 0.69369 0.77852 0.93172 0.83899 -0.03072 -0.08196 0.23891 1.17451 0.81397 0.75189 0.63569 0.88654 0.82339 0.82214 -0.02382 0.24630 -0.05615 1.17442 0.81415 0.75772 0.51731 0.91491 0.75307 0.93537 -0.02034 0.23609 0.11071 1.17439 0.81409 0.75433 0.53803 0.95052 0.76837 0.89392 0.15931 0.22769 -0.04802 0.51009 0.21944 0.51375 0.23712 0.50515 0.20478 0.51422 0.24850 0.51087 0.22860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.033114 -0.003544 0.050394 0.020091 -0.054720 0.514562 0.306784 -0.264330 -0.319429 -0.319920 -0.352786 -0.086241 -0.233281 -0.097665 -0.074449 -0.193406 -0.232644 0.270465 0.249129 0.290068 0.237276 0.260528 0.00000 1.07324614e-01 -3.98482711e-01 -6.97158615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2728 -1.0128 -1.7720 2.0592 -133.2292 -134.3861 -128.2309 4.2402 -8.0188 -0.5547 -1.2805 -2.4374 3.7178 4.2402 -8.0188 -0.5547 122.3996 -32.6608 -60.7438 16.0143 -18.4448 -51.7131 38.2387 -9.4616 -12.9186 -0.9902 -6813.3326 -1913.9955 -755.5195 119.9912 -291.3703 98.3938 -13.8898 -168.7012 -8.4538 -1463.7751 -1281.4334 -476.1729 -14.2741 -44.6216 27.5078 0 -2759.5172856 3.896E-9 3.309E-4 -0.9519958,-1.8121205,2.7641163,3.152484,-5.9617644,-0.4124281 C01 [X(C12H5Cl5)] 0.1073246 -0.3984827 -0.6971586 @ -0.000160320 -0.000276909 0.000022763 0.000008487 -0.000177114 -0.000007302 0.000656451 -0.000813895 -0.000025581 0.000326059 -0.000117293 -0.000027468 0.000317532 0.000026774 0.000399392 0.000870327 -0.000119787 -0.000158048 -0.000778599 -0.000165620 -0.000149326 -0.000283587 0.000160693 0.000060521 -0.000030560 0.000667083 -0.000029756 0.000210315 0.000092040 0.000373538 -0.000023999 0.000040916 0.000402131 -0.000372822 0.000810241 0.000016508 -0.000190414 -0.000485697 0.000030581 -0.000035032 0.000413234 -0.000011519 -0.000674940 -0.000114337 -0.001054927 -0.000008169 -0.000021981 -0.000231120 0.000149144 0.000039860 0.000531002 0.000045280 -0.000027226 -0.000121552 0.000092116 -0.000009269 0.000002680 0.000075232 0.000090143 -0.000021337 -0.000072707 0.000000331 0.000060939 -0.000119794 -0.000012184 -0.000062118 321.3933999999999 AuxInfo=1/0/N:16,11,17,10,13,7,15,9,14,6,12,8,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s3s8;s9;s4s12s13;s5s10;s11;s15s16;s10;s11;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000093440 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Cl5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 321.3933999999999 0 1 AuxInfo=1/0/N:16,11,17,10,13,7,15,9,14,6,12,8,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s3s8;s9;s4s12s13;s5s10;s11;s15s16;s10;s11;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16092.inp" -scrdir="/scratch/" chk=000093440-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 000093440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001092 0.000334 0.105179 0.035399 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.158206e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.2532336261 220 488 220 81 81 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:16,11,17,10,13,7,15,9,14,6,12,8,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s3s8;s9;s4s12s13;s5s10;s11;s15s16;s10;s11;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575053 0.000000 3.224542 6.423375 0.000000 5.587588 5.506056 3.253202 0.000000 5.865488 5.916896 8.540404 9.586365 0.000000 2.781448 2.800187 4.141397 4.660391 5.305012 0.000000 3.084587 3.123452 5.348788 6.161337 4.106364 1.501018 0.000000 1.808001 4.098856 2.804789 4.114296 6.071294 1.420922 2.550831 0.000000 4.081964 1.813909 4.610065 4.075187 6.077868 1.417588 2.552620 2.412922 0.000000 3.658069 3.705474 6.084293 6.972656 2.786975 2.522992 1.416818 3.414142 3.419164 0.000000 3.673748 3.702834 6.098904 6.985632 4.624984 2.532574 1.416965 3.428200 3.425384 2.453225 0.000000 2.789216 4.623300 1.800181 2.807713 7.335221 2.485469 3.862441 1.416871 2.809886 4.696835 4.710775 0.000000 4.623726 2.760963 4.111021 2.764504 7.332620 2.480675 3.857674 2.815730 1.406429 4.693617 4.702611 2.453113 0.000000 4.100253 4.075580 2.795812 1.806018 7.876879 2.854727 4.355743 2.434860 2.421496 5.205203 5.217523 1.413602 1.406689 0.000000 4.591388 4.639451 7.334212 8.358077 1.822062 3.806992 2.431380 4.678225 4.682208 1.407006 2.802928 6.022964 6.018227 6.576788 0.000000 4.615366 4.648478 7.355867 8.378165 4.102969 3.827231 2.449972 4.700696 4.698826 2.829694 1.412148 6.044567 6.035864 6.596870 2.423295 0.000000 5.025907 5.067906 7.917131 9.002917 2.791929 4.342713 2.841703 5.230676 5.231764 2.464713 2.455462 6.619965 6.612791 7.197430 1.408420 1.413550 0.000000 3.829530 3.879131 5.901659 6.688682 2.912470 2.742410 2.187817 3.462751 3.471604 1.093910 3.449241 4.567906 4.568521 5.016530 2.176174 3.923548 3.451203 0.000000 3.845299 3.863524 5.912650 6.694927 5.719720 2.741878 2.178619 3.471172 3.466171 3.443687 1.094739 4.576123 4.567620 5.021286 3.897666 2.179445 3.446731 4.353718 0.000000 5.716104 2.883496 4.969056 2.885560 8.034739 3.466878 4.731188 3.908106 2.179079 5.504660 5.512442 3.442426 1.092380 2.173263 6.783728 6.799849 7.370052 5.344535 5.342312 0.000000 5.354998 5.381985 8.065052 9.103401 4.962619 4.707703 3.442657 5.518119 5.514676 3.924725 2.177255 6.815989 6.806115 7.361801 3.416241 1.095034 2.170798 5.018569 2.511376 7.531642 0.000000 5.968461 6.010128 8.949735 10.096686 2.921867 5.436525 3.935533 6.300024 6.301162 3.451580 3.451645 7.697637 7.690149 8.291228 2.178380 2.189364 1.093886 4.347562 4.357405 8.421146 2.515012 0.000000 C12H5Cl5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.3933999999999 AuxInfo=1/0/N:16,11,17,10,13,7,15,9,14,6,12,8,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s1s6;s2s6;s7;s7;s3s8;s9;s4s12s13;s5s10;s11;s15s16;s10;s11;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4674128 0.1610429 0.1363581 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= 8778 NPrTT= 41983 LenC2= 7191 LenP2D= 22197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.73D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 204 204 204 204 204 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2759.28382595487 -2759.31798536293 -0.034159408059 -2759.45261796532 -0.134632602394 -2759.45118715174 0.001430813576 -2759.51420203463 -0.063014882881 -2759.51649386566 -0.002291831038 -2759.51690656476 -0.000412699101 -2759.51694447160 -0.000037906841 -2759.51694893354 -0.000004461936 -2759.51694937048 -0.000000436943 -2759.51724730438 -0.000297933894 -2759.51724768734 -0.000000382967 -2759.51724759073 0.000000096618 -2759.51724771170 -0.000000120976 -2759.51724771583 -0.000000004133 -2759.51724771617 -0.000000000337 -2759.51724771614 0.000000000028 -2759.51724771614 0.000000000008 -2759.51724772 18 2.750724925174e+03 -9.920497559143e+03 2.716002152628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063811. IVT= 166786 IEndB= 166786 NGot= 402653184 MDV= 106986194 LenX= 106986194 LenY= 106937353 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= 24310 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904016. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.63D-14 1.45D-09 XBig12= 4.58D+02 9.46D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.63D-14 1.45D-09 XBig12= 6.31D+01 1.11D+00. 66 vectors produced by pass 2 Test12= 1.63D-14 1.45D-09 XBig12= 5.99D-01 1.54D-01. 66 vectors produced by pass 3 Test12= 1.63D-14 1.45D-09 XBig12= 1.65D-03 5.47D-03. 65 vectors produced by pass 4 Test12= 1.63D-14 1.45D-09 XBig12= 6.53D-07 9.32D-05. 19 vectors produced by pass 5 Test12= 1.63D-14 1.45D-09 XBig12= 1.13D-10 8.59D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.45D-09 XBig12= 2.77D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 351 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.548 0.281 158.544 5.845 -0.216 121.750 429.995 3.548 307.690 10.943 -0.529 234.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1332.800S 2017-06-30T10:30:34.000+02:00 -100.73353 -100.73350 -100.73190 -100.72935 -100.71101 -10.01042 -10.00952 -10.00914 -10.00427 -9.98032 -9.97202 -9.95839 -9.95126 -9.93550 -9.93406 -9.93260 -9.93057 -9.21236 -9.21230 -9.21074 -9.20826 -9.19005 -7.03885 -7.03868 -7.03707 -7.03433 -7.02425 -7.02420 -7.02355 -7.02327 -7.02281 -7.02175 -7.02031 -7.01957 -7.01585 -7.00208 -7.00170 -0.87515 -0.83251 -0.82474 -0.81888 -0.79456 -0.77593 -0.76565 -0.72869 -0.69412 -0.68741 -0.67569 -0.59930 -0.57960 -0.56742 -0.54932 -0.49567 -0.49197 -0.47425 -0.44374 -0.44154 -0.43023 -0.42303 -0.40964 -0.40686 -0.39812 -0.38521 -0.38136 -0.36042 -0.34937 -0.34318 -0.33933 -0.33351 -0.30978 -0.30940 -0.30360 -0.29654 -0.29129 -0.28535 -0.27715 -0.27663 -0.25080 -0.24929 -0.24133 -0.23313 -0.08894 -0.08586 -0.08292 -0.06648 -0.05923 -0.03654 -0.02283 -0.01573 0.00791 0.04972 0.07012 0.09128 0.11825 0.11951 0.12523 0.13800 0.14724 0.15429 0.18017 0.19667 0.20078 0.20695 0.22308 0.23724 0.24965 0.26413 0.27113 0.27850 0.29241 0.29641 0.29923 0.32098 0.32235 0.32784 0.33448 0.33625 0.35039 0.35464 0.35670 0.36091 0.37372 0.37622 0.38179 0.38794 0.39121 0.39876 0.41298 0.42197 0.43279 0.44533 0.45533 0.47151 0.47852 0.47978 0.49661 0.51868 0.52598 0.54328 0.55878 0.55992 0.59387 0.60115 0.60606 0.61435 0.62861 0.64338 0.64628 0.65822 0.66412 0.68277 0.68306 0.70230 0.71377 0.73616 0.74504 0.75247 0.76263 0.77751 0.79105 0.82462 0.85815 0.87649 0.88325 0.90381 0.91300 0.92117 0.93147 0.96088 0.99178 1.02320 1.02398 1.05212 1.12071 1.12929 1.14153 1.16663 1.19005 1.22590 1.23441 1.29192 1.33155 1.45732 5.82311 5.82902 5.85551 5.85887 5.86809 5.87044 5.88242 5.88272 5.88590 5.89373 5.89918 5.89978 5.90332 5.91555 5.97064 8.66397 8.80105 8.83094 8.85013 8.92879 22.19499 22.38341 22.49790 22.51516 22.52583 22.58072 22.62280 22.62926 22.64650 22.65666 22.75209 22.75951 217.55134 217.70367 217.73842 217.76423 217.84691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H H 0.033135 -0.003534 0.050410 0.020070 -0.054730 0.514416 0.306621 -0.264317 -0.319396 -0.319862 -0.352669 -0.086275 -0.233263 -0.097600 -0.074412 -0.193412 -0.232618 0.270462 0.249112 0.290073 0.237281 0.260508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.033135 -0.003534 0.050410 0.020070 -0.054730 0.514416 0.306621 -0.264317 -0.319396 -0.049400 -0.103557 -0.086275 0.056810 -0.097600 -0.074412 0.043869 0.027890 0.00000 8.45811379e-02 4.07747845e-01 6.94899714e-01 2.50547866e+02 2.81028266e-01 1.58543639e+02 5.84530058e+00 -2.15670895e-01 1.21749968e+02 -7.2125 -0.0006 0.0011 0.0018 1.7563 4.3082 9.2267 34.8141 54.6016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.2809 34.7989 54.5985 70.4536 102.7443 150.6360 171.4782 176.1419 186.7709 206.7533 233.7264 239.7952 267.2100 298.1503 313.0024 350.1955 383.6993 421.3089 429.1095 471.1656 508.0726 525.5997 550.6573 617.1258 624.0296 655.3612 699.9526 720.6977 747.7686 768.1459 791.8361 839.9736 860.3812 891.7453 910.0248 979.9460 983.2307 1014.1992 1074.1578 1089.0983 1112.1917 1159.9347 1178.9428 1248.9727 1284.2415 1318.0470 1336.6568 1365.5841 1398.2720 1415.5734 1469.5330 1530.3859 1568.0883 1571.3127 1605.6279 3141.5321 3159.8722 3165.9549 3176.3326 3184.9803 10.0635 19.5839 7.4680 30.6247 16.3451 11.4447 12.2203 5.8126 21.9280 32.5812 9.3165 5.4838 8.0422 7.9911 26.3901 32.4585 11.1152 8.1213 3.3376 6.5004 8.5237 4.5757 7.9912 9.7497 6.4937 7.4797 2.2549 9.1073 8.5007 10.3544 1.4807 8.4999 1.4112 1.4532 1.3723 1.3447 6.3331 7.5560 2.2106 1.7154 2.9840 2.1392 1.0846 3.1745 1.3828 5.2768 11.4619 8.0768 2.9431 3.0500 2.9560 10.3642 9.5665 6.6064 6.8929 1.0871 1.0939 1.0933 1.0987 1.0934 0.0002 0.0140 0.0131 0.0896 0.1017 0.1530 0.2117 0.1063 0.4507 0.8206 0.2999 0.1858 0.3383 0.4185 1.5233 2.3453 0.9642 0.8493 0.3621 0.8502 1.2964 0.7448 1.4277 2.1877 1.4899 1.8928 0.6509 2.7870 2.8005 3.5997 0.5470 3.5334 0.6155 0.6808 0.6696 0.7608 3.6073 4.5792 1.5028 1.1988 2.1747 1.6957 0.8882 2.9177 1.3437 5.4011 12.0656 8.8742 3.3903 3.6010 3.7611 14.3018 13.8594 9.6104 10.4698 6.3211 6.4352 6.4565 6.5310 6.5352 0.3481 0.0749 0.4775 0.0256 0.1052 0.0362 0.6530 0.0153 0.0404 0.0016 0.1639 0.0351 2.4185 0.2691 0.0989 0.0239 5.7482 2.3755 1.9461 10.0302 4.9394 4.9904 35.0906 0.2321 11.4323 22.4006 44.0679 14.7802 1.9980 60.9721 29.2653 36.5590 19.5206 5.3660 1.1920 0.1186 4.2629 28.3301 21.8537 9.0006 6.6249 33.0331 0.1249 7.2121 5.8463 93.4338 5.3301 1.0209 70.8889 93.5152 5.2169 29.2216 24.9667 50.8640 30.7058 4.7089 6.6643 0.6414 7.1869 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