Gaussian 09 GINC-KIMIK2019 CBGUSER 000017556 EM64L-G09RevD.01 22-Apr-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 158.96959999999996 0 1 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(7,8)/CRV:5.3,9.1/rA:19ClClO1CCC3CCCHHHHHHHHHH/rB:;;s1s2;s4;s3s4;s6;s5;s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5516.inp" -scrdir="/scratch/" chk=000017556.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 000017556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 4 4 6 5 6 8 10 11 7 9 12 13 14 15 16 17 18 19 1.7948 1.7971 1.2333 1.5351 1.5353 1.5266 1.0969 1.0982 1.527 1.5194 1.093 1.0938 1.0937 1.0943 1.0951 1.0951 1.095 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 5 4 4 4 8 8 10 3 3 4 6 6 6 9 9 12 5 5 5 14 14 15 7 7 7 17 17 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 5 6 5 6 6 8 10 11 10 11 11 4 7 7 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 107.3059 110.4663 108.8942 109.4961 105.7897 114.5568 114.724 110.0842 109.8083 107.8667 108.0247 105.9409 121.8597 120.5014 117.6283 112.4902 109.7496 108.6227 108.4232 108.6701 108.8184 111.8756 111.2849 109.8116 108.5032 107.4566 107.7464 111.069 111.0665 110.3644 107.8999 108.1571 108.1697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 6 6 6 1 1 2 2 5 5 4 4 4 10 10 10 11 11 11 3 3 3 4 4 4 6 6 6 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 10 11 8 10 11 8 10 11 3 7 3 7 3 7 14 15 16 14 15 16 14 15 16 9 12 13 9 12 13 17 18 19 17 18 19 17 18 19 -61.4121 176.7179 60.4534 -179.379 58.751 -57.5135 61.9922 -59.8778 -176.1423 3.0687 -175.7517 118.1263 -60.6941 -121.1747 60.0048 63.7875 -57.7756 -176.9877 -173.1441 65.2929 -53.9192 -59.0431 179.3938 60.1817 1.8605 -118.9412 122.2001 -179.3023 59.896 -58.9626 59.4324 -60.6578 179.3802 -179.0075 60.9024 -59.0597 -60.88 179.0299 59.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 16148 LenC2= 3229 LenP2D= 10747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.59D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00334 0.00343 0.00493 0.00739 0.02960 0.03825 0.04062 0.04688 0.05115 0.05293 0.05525 0.05673 0.05682 0.05767 0.07293 0.08639 0.09528 0.12382 0.12823 0.13879 0.15813 0.15861 0.15938 0.16012 0.16078 0.16296 0.17908 0.19998 0.22115 0.22553 0.23315 0.26043 0.26780 0.28078 0.28859 0.29968 0.30471 0.32030 0.32236 0.33890 0.34200 0.34224 0.34264 0.34297 0.34307 0.34372 0.34453 0.34643 0.35832 0.89815 RFO step: Lambda=-1.90944121D-08. 1 2 0.00100312 0.00000065 0.00000055 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.52374 3.62487 2.36088 2.90206 2.95441 2.92106 2.09019 2.08686 2.89451 2.90924 2.08918 2.09958 2.08388 2.08899 2.08634 2.08367 2.08544 2.08646 1.87197 1.92009 1.93000 1.88342 1.83602 2.01472 1.97970 1.88250 1.88229 1.92658 1.92378 1.86470 2.12080 2.14160 2.02050 1.96453 1.90935 1.87029 1.94456 1.92047 1.84968 1.93775 1.95856 1.90974 1.88382 1.89001 1.88188 1.93722 1.93489 1.92530 1.87446 1.89852 1.89194 -1.12007 3.02371 1.01563 3.12610 0.98669 -1.02139 1.07870 -1.06071 -3.06880 -0.04643 3.07005 1.96924 -1.19746 -2.24011 0.87637 1.08110 -1.02877 -3.11691 -3.08726 1.08605 -1.00209 -1.03141 -3.14128 1.05376 -0.25956 -2.43132 1.85404 2.90748 0.73571 -1.26212 0.98474 -1.09699 3.09036 3.13700 1.05527 -1.04057 -1.09992 3.10154 1.00569 0.00005 -0.00004 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00025 -0.00025 0.00002 0.00003 -0.00009 0.00000 0.00004 0.00000 -0.00009 -0.00002 -0.00001 0.00005 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00008 -0.00002 0.00005 0.00000 0.00021 -0.00015 0.00004 -0.00004 -0.00005 0.00002 0.00000 0.00003 0.00012 0.00001 -0.00014 0.00003 0.00008 -0.00016 0.00010 -0.00011 0.00005 0.00004 0.00003 -0.00004 0.00002 -0.00004 -0.00002 -0.00004 0.00008 -0.00002 -0.00001 0.00001 -0.00003 0.00019 0.00017 0.00018 0.00030 0.00028 0.00029 0.00013 0.00011 0.00012 0.00035 0.00010 0.00039 0.00014 0.00044 0.00019 -0.00041 -0.00048 -0.00046 -0.00042 -0.00049 -0.00047 -0.00037 -0.00044 -0.00042 -0.00129 -0.00150 -0.00151 -0.00104 -0.00125 -0.00126 -0.00069 -0.00070 -0.00071 -0.00048 -0.00050 -0.00051 -0.00043 -0.00044 -0.00045 0.00012 -0.00012 0.00001 -0.00001 -0.00006 -0.00006 -0.00001 0.00000 0.00012 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00010 0.00006 -0.00001 0.00006 0.00006 0.00000 0.00002 -0.00010 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00004 -0.00005 -0.00001 -0.00006 0.00008 0.00000 -0.00003 -0.00006 0.00005 0.00001 0.00004 -0.00004 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00029 -0.00021 -0.00023 -0.00035 -0.00027 -0.00029 -0.00042 -0.00034 -0.00036 0.00028 0.00014 0.00028 0.00014 0.00038 0.00024 -0.00052 -0.00057 -0.00056 -0.00055 -0.00059 -0.00058 -0.00059 -0.00064 -0.00063 -0.00046 -0.00048 -0.00057 -0.00032 -0.00034 -0.00043 -0.00053 -0.00054 -0.00053 -0.00048 -0.00049 -0.00048 -0.00043 -0.00044 -0.00043 0.00038 -0.00037 0.00003 0.00001 -0.00015 -0.00006 0.00004 0.00001 0.00003 -0.00001 -0.00003 0.00005 0.00001 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00006 -0.00005 0.00006 0.00020 -0.00009 0.00010 -0.00004 -0.00003 -0.00008 0.00001 0.00004 0.00009 0.00000 -0.00010 0.00004 0.00012 -0.00021 0.00009 -0.00017 0.00013 0.00004 0.00001 -0.00010 0.00007 -0.00003 0.00002 -0.00008 0.00011 0.00000 0.00000 0.00002 -0.00006 -0.00010 -0.00004 -0.00005 -0.00005 0.00001 0.00000 -0.00029 -0.00022 -0.00024 0.00063 0.00024 0.00067 0.00028 0.00082 0.00043 -0.00093 -0.00105 -0.00101 -0.00097 -0.00109 -0.00105 -0.00096 -0.00108 -0.00104 -0.00175 -0.00198 -0.00208 -0.00136 -0.00159 -0.00169 -0.00122 -0.00124 -0.00124 -0.00096 -0.00099 -0.00098 -0.00086 -0.00088 -0.00088 3.52412 3.62450 2.36091 2.90207 2.95427 2.92101 2.09023 2.08687 2.89454 2.90923 2.08915 2.09963 2.08389 2.08899 2.08637 2.08366 2.08545 2.08648 1.87193 1.92003 1.92995 1.88347 1.83622 2.01464 1.97980 1.88246 1.88225 1.92650 1.92379 1.86474 2.12089 2.14160 2.02040 1.96457 1.90947 1.87007 1.94464 1.92029 1.84981 1.93779 1.95856 1.90964 1.88389 1.88998 1.88190 1.93713 1.93500 1.92530 1.87447 1.89855 1.89188 -1.12016 3.02368 1.01558 3.12605 0.98671 -1.02139 1.07841 -1.06093 -3.06903 -0.04580 3.07029 1.96991 -1.19718 -2.23929 0.87681 1.08017 -1.02982 -3.11793 -3.08823 1.08496 -1.00314 -1.03238 3.14082 1.05272 -0.26131 -2.43331 1.85195 2.90612 0.73412 -1.26380 0.98352 -1.09823 3.08911 3.13604 1.05428 -1.04156 -1.10078 3.10065 1.00481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.004292 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.462015e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 4 4 6 5 6 8 10 11 7 9 12 13 14 15 16 17 18 19 1.8647 1.9182 1.2493 1.5357 1.5634 1.5458 1.1061 1.1043 1.5317 1.5395 1.1055 1.111 1.1027 1.1054 1.104 1.1026 1.1036 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 5 4 4 4 8 8 10 3 3 4 6 6 6 9 9 12 5 5 5 14 14 15 7 7 7 17 17 18 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 5 6 5 6 6 8 10 11 10 11 11 4 7 7 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 107.2562 110.0128 110.5811 107.912 105.1963 115.4352 113.4283 107.8593 107.8471 110.3849 110.2247 106.8395 121.5126 122.7048 115.7661 112.5595 109.3978 107.1596 111.4149 110.0346 105.9788 111.0248 112.217 109.4198 107.9348 108.2898 107.8238 110.9943 110.861 110.3117 107.3989 108.7774 108.4004 -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 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 1 1 1 2 2 2 6 6 6 1 1 2 2 5 5 4 4 4 10 10 10 11 11 11 3 3 3 4 4 4 6 6 6 12 12 12 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 10 11 8 10 11 8 10 11 3 7 3 7 3 7 14 15 16 14 15 16 14 15 16 9 12 13 9 12 13 17 18 19 17 18 19 17 18 -64.175 173.2461 58.1912 179.1123 56.5334 -58.5214 61.8047 -60.7742 -175.829 -2.6603 175.901 112.8292 -68.6095 -128.349 50.2123 61.9424 -58.9442 -178.586 -176.8871 62.2263 -57.4155 -59.0956 180.0178 60.376 -14.8715 -139.3046 106.2284 166.5861 42.153 -72.314 56.4216 -62.8528 177.0643 179.7368 60.4624 -59.6205 -63.0207 177.705 -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 0 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(7,8)/CRV:5.3,9.1/rA:19ClClO1CCC3CCCHHHHHHHHHH/rB:;;s1s2;s4;s3s4;s6;s5;s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.893093 0.000000 2.843866 3.599012 0.000000 1.794831 1.797101 2.424297 0.000000 2.739506 2.725377 3.540879 1.535138 0.000000 2.713543 2.662395 1.233304 1.535324 2.583202 0.000000 4.156259 3.161752 2.400917 2.619779 3.192772 1.526979 0.000000 3.219590 4.145182 3.758742 2.578298 1.526622 3.155957 3.838648 0.000000 5.225593 4.526387 2.755638 3.948803 4.582896 2.532799 1.519362 4.933175 0.000000 3.714331 2.903188 3.965805 2.171708 1.096892 2.840664 2.881637 2.135709 4.295128 0.000000 2.933776 2.888330 4.437284 2.169144 1.098164 3.517873 4.171565 2.138700 5.614681 1.752368 0.000000 4.481255 2.742058 3.099548 2.882355 3.554611 2.157347 1.092968 4.525967 2.133695 3.130655 4.359037 0.000000 4.508880 3.568444 3.104645 2.858297 2.859513 2.143563 1.093828 3.351476 2.137508 2.290233 3.858437 1.778290 0.000000 2.862803 4.524133 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2.505536 2.521210 4.732196 3.692716 1.788604 1.785518 0.000000 5.466318 5.201356 2.682345 4.322448 4.973641 2.794856 2.191396 5.057492 1.102630 4.805096 6.038215 3.115324 2.556242 5.601327 4.204499 5.834055 0.000000 5.470082 4.417832 2.937499 4.220268 5.152609 2.843256 2.190419 5.731232 1.103567 4.891581 6.077895 2.556130 3.107181 6.298349 5.138680 6.557247 1.778023 0.000000 6.327026 5.174435 3.922195 4.789469 5.222914 3.507211 2.183850 5.606045 1.104105 4.685014 6.224758 2.542794 2.511932 6.391885 4.885373 6.196018 1.794045 1.790567 0.000000 1.2734887 0.8487803 0.7689972 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3403 NPrTT= 16148 LenC2= 3218 LenP2D= 10681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.77D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1229.12231952092 -1228.69399453100 0.428324989912 -1229.24716439519 -0.553169864188 -1229.36808878894 -0.120924393745 -1229.38322194815 -0.015133159216 -1229.38678264729 -0.003560699138 -1229.38688341206 -0.000100764772 -1229.38688835911 -0.000004947050 -1229.38688912803 -0.000000768920 -1229.38706298124 -0.000173853203 -1229.38706306850 -0.000000087263 -1229.38706294530 0.000000123194 -1229.38706317929 -0.000000233988 -1229.38706319900 -0.000000019710 -1229.38706319931 -0.000000000311 -1229.38706319933 -0.000000000018 -1229.38706319932 0.000000000013 -1229.38706320 17 1.225799722297e+03 -4.210574408235e+03 1.103794638936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26890945e-01 1.03997869e+00 1.15051029e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021593600 -0.006397252 -0.024831112 0.000760418 -0.029098915 0.031215199 0.003923944 -0.002329599 -0.026710806 0.001470574 0.026050929 -0.000688361 -0.004031636 0.004468852 0.002877071 0.012744845 0.004739351 0.016282269 -0.000472460 0.000905354 -0.002973114 0.001233710 0.002051785 -0.004202215 0.004942871 0.001112600 -0.004803065 0.005613187 -0.003484207 0.005332738 -0.002957056 -0.006700988 0.001186749 -0.004884202 -0.003263044 0.008136065 -0.004942043 0.005088762 0.008166147 -0.002506943 -0.001771713 -0.005376127 0.005616126 0.003392675 -0.004298170 -0.001862838 0.004351856 0.003818050 0.000964262 0.002816061 -0.004803137 0.001880559 -0.003612662 -0.003404182 0.004100282 0.001680156 0.005076001 0.031215199 0.009845112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1229.39760456874 -1229.39761312382 -0.000008555074 -1229.39761312016 0.000000003655 -1229.39761313151 -0.000000011349 -1229.39761313761 -0.000000006099 -1229.39761313805 -0.000000000438 -1229.39761313806 -0.000000000015 -1229.39761313805 0.000000000015 -1229.39761314 8 1.225216275263e+03 -4.181702475227e+03 1.089752417516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -100.710736 -100.706559 -18.785717 -10.036785 -10.020002 -9.936747 -9.927549 -9.908618 -9.897417 -9.189332 -9.185342 -7.015274 -7.011573 -7.001518 -7.001235 -6.997477 -6.996754 -0.984990 -0.826764 -0.749196 -0.728619 -0.714435 -0.641649 -0.598587 -0.562034 -0.477789 -0.453202 -0.446963 -0.427729 -0.419259 -0.391719 -0.384217 -0.361121 -0.346979 -0.343506 -0.338599 -0.331479 -0.324730 -0.317481 -0.289232 -0.278801 -0.268018 -0.261833 -0.227263 -0.109164 -0.050230 -0.030447 0.064276 0.078602 0.088591 0.112081 0.127589 0.134618 0.137535 0.145759 0.154394 0.167011 0.171202 0.177871 0.182277 0.187693 0.211873 0.225313 0.250803 0.262853 0.270859 0.281582 0.285173 0.309427 0.335542 0.347518 0.360126 0.373086 0.384987 0.426200 0.428777 0.471721 0.482451 0.488935 0.515460 0.536544 0.595661 0.625068 0.654016 0.684021 0.702352 0.706560 0.732175 0.753769 0.799298 0.845586 0.878702 0.889665 0.894876 0.944398 0.965524 1.000158 1.034796 1.059341 1.076637 1.080574 1.087722 1.116653 1.124717 1.158075 1.187586 1.313636 1.330942 1.640860 5.876119 5.892978 5.903394 5.913524 5.918332 5.923033 8.671769 8.734722 22.373200 22.514752 22.556711 22.570999 22.617342 22.641906 41.507426 217.552827 217.617491 137.016989 137.016946 29.116535 15.959962 15.956586 15.957451 15.956339 15.957224 15.957345 21.398457 21.398241 20.479587 20.478828 20.497418 20.497851 20.497327 20.498307 2.645160 2.150649 3.015992 1.836596 1.634995 1.825654 1.486671 1.541074 1.751054 1.245092 1.224593 1.572019 1.189704 1.460662 1.876056 1.429157 1.370598 1.203963 1.697885 1.281897 1.277017 1.323792 2.258629 2.368439 2.389222 2.536668 2.373509 2.347340 2.674723 2.335156 1.153096 1.104027 1.162940 1.268865 1.665836 1.286779 1.044346 1.247927 1.035036 1.077269 1.082419 1.179699 1.312552 1.216266 1.329628 1.564297 1.432412 1.342425 1.433109 1.404109 1.530042 1.724166 1.732648 1.858401 2.075120 2.230111 1.872723 2.458008 2.576814 2.114499 2.271130 2.249643 2.863048 2.348076 2.975356 2.456724 2.581237 3.044686 2.976785 2.949870 3.074150 2.816344 2.833742 2.850134 3.176613 3.078603 3.024027 3.137543 3.081826 2.957653 3.072075 3.140064 2.589504 2.559694 2.833278 2.671552 2.743269 3.143620 2.764805 2.678062 2.679914 5.138345 16.524460 16.519264 16.544073 16.529865 16.520078 16.583573 34.785155 34.795389 57.418937 57.404215 57.397964 57.397853 57.377260 57.378180 105.844805 561.755506 561.824528 1.225216275263D+03 PT1027.700S 2017-04-22T17:29:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O C C C C C C H H H H H H H H H H 0.103193 0.083122 -0.141449 -0.617273 -0.329564 0.349317 -0.470866 -0.667294 -0.676136 0.227858 0.263059 0.262456 0.236951 0.243916 0.223304 0.225289 0.230295 0.236909 0.216914 0.00000 -9.93675 -9.92755 -9.90862 -9.89742 -9.18933 -9.18534 -7.01527 -7.01157 -7.00152 -7.00123 -6.99748 -6.99675 -0.98499 -0.82676 -0.74920 -0.72862 -0.71444 -0.64165 -0.59859 -0.56203 -0.47779 -0.45320 -0.44696 -0.42773 -0.41926 -0.39172 -0.38422 -0.36112 -0.34698 -0.34351 -0.33860 -0.33148 -0.32473 -0.31748 -0.28923 -0.27880 -0.26802 -0.26183 -0.22726 -0.10916 -0.05023 -0.03045 0.06428 0.07860 0.08859 0.11208 0.12759 0.13462 0.13754 0.14576 0.15439 0.16701 0.17120 0.17787 0.18228 0.18769 0.21187 0.22531 0.25080 0.26285 0.27086 0.28158 0.28517 0.30943 0.33554 0.34752 0.36013 0.37309 0.38499 0.42620 0.42878 0.47172 0.48245 0.48893 0.51546 0.53654 0.59566 0.62507 0.65402 0.68402 0.70235 0.70656 0.73218 0.75377 0.79930 0.84559 0.87870 0.88967 0.89488 0.94440 0.96552 1.00016 1.03480 1.05934 1.07664 1.08057 1.08772 1.11665 1.12472 1.15807 1.18759 1.31364 1.33094 1.64086 5.87612 5.89298 5.90339 5.91352 5.91833 5.92303 8.67177 8.73472 22.37320 22.51475 22.55671 22.57100 22.61734 22.64191 41.50743 217.55283 217.61749 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 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-0.02857 0.21015 -0.06933 -0.22142 -0.02319 -0.66597 0.65539 -0.62913 0.12775 -0.57302 0.45865 0.38747 0.01529 -0.08193 0.82299 0.43559 -0.86161 -0.58913 0.24226 -0.54292 0.31321 0.18108 0.00194 0.04929 0.08952 0.34477 -0.04416 -0.39319 0.35354 -1.21776 0.04390 0.43069 -0.80153 -0.07792 -0.58653 -0.08301 1.41663 -0.41366 0.88957 1.18313 -0.44406 -1.25077 -0.60554 0.14277 0.03330 0.15489 0.02087 0.00853 -0.05968 -0.02414 -0.01337 -0.02095 -0.10164 -0.02135 -0.05136 0.02266 -0.09338 0.00742 0.02834 0.10660 0.02337 -0.01967 -0.00402 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97467 1.01111 1.09034 0.91997 1.79508 1.80103 1.79084 0.22804 0.22746 0.22847 0.82490 0.90118 0.76955 0.79242 0.92474 0.69614 0.74386 1.22399 0.97470 1.01132 1.08785 0.92465 1.80255 1.79023 1.79398 0.22754 0.22882 0.22846 0.91829 0.75830 0.80672 0.96230 0.72076 0.78433 1.13258 0.85907 0.98477 0.85924 1.30757 0.96997 1.07804 0.40755 0.34060 0.21097 1.17485 0.81356 0.72364 0.93289 0.85947 0.77983 0.75607 0.15897 0.13112 0.17551 1.17430 0.81425 0.72668 0.60674 0.92944 0.84207 0.88829 0.19040 0.01800 0.13885 1.17471 0.81387 0.79437 0.32779 0.88283 0.68076 0.86424 -0.05511 0.13572 0.02339 1.17425 0.81421 0.72651 0.62979 0.86808 0.91382 0.90045 0.06830 0.18858 0.17995 1.17423 0.81438 0.72366 0.69331 0.92930 0.86816 0.91311 0.21166 0.14575 0.18795 1.17423 0.81438 0.72392 0.69735 0.84798 0.93424 0.92852 0.12734 0.23340 0.19737 0.51072 0.25648 0.50796 0.22817 0.50659 0.23579 0.50618 0.25756 0.50690 0.24911 0.51065 0.27244 0.50920 0.26439 0.50794 0.25319 0.50879 0.25961 0.50995 0.27388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O C C C C C C H H H H H H H H H H 0.056203 0.011342 -0.150366 -0.505899 -0.329021 0.357437 -0.463952 -0.661526 -0.678735 0.232803 0.263863 0.257622 0.236263 0.243988 0.216914 0.226416 0.238868 0.231609 0.216174 0.00000 1.58404498e-01 1.23544816e+00 1.15906034e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4026 3.1402 2.9460 4.3246 -66.1626 -68.8744 -73.2407 -2.3356 1.8145 0.3040 3.2633 0.5515 -3.8148 -2.3356 1.8145 0.3040 48.1601 45.4673 6.9879 16.2603 19.1769 4.3955 10.2695 16.8221 0.0088 -2.2278 -1174.6841 -652.1068 -501.6526 -54.3899 -31.6707 -58.7336 16.7184 -22.8076 13.5481 -303.3559 -276.5338 -186.8874 9.6998 -14.0105 -13.6145 0 -1229.3976131 4.962E-9 1.78E-5 2.4261956,0.4100011,-2.8361967,-1.7364316,1.3490371,0.225987 C01 [X(C6H10Cl2O1)] 0.1584045 1.2354482 1.1590603 @ -0.000032287 -0.000022936 -0.000032297 0.000004298 0.000031355 -0.000015286 0.000009740 0.000005546 -0.000017547 0.000052190 0.000006699 0.000072764 -0.000006722 -0.000009957 -0.000019002 -0.000041556 -0.000031527 0.000004862 0.000008655 0.000004832 0.000022105 0.000011978 -0.000007316 -0.000003819 -0.000018699 -0.000000670 -0.000005583 0.000012518 0.000009874 0.000003368 -0.000001027 0.000003188 0.000008838 -0.000000614 -0.000004311 -0.000007477 0.000005562 0.000010430 -0.000010454 -0.000004990 -0.000002306 0.000000593 0.000000437 0.000001092 0.000005903 -0.000011778 -0.000000549 0.000006531 -0.000004675 -0.000002844 -0.000009839 0.000011321 0.000001034 -0.000002181 0.000005647 0.000008368 -0.000001481 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(7,8)/CRV:5.3,9.1/rA:19ClClO1CCC3CCCHHHHHHHHHH/rB:;;s1s2;s4;s3s4;s6;s5;s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000017556 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.96959999999996 0 1 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(7,8)/CRV:5.3,9.1/rA:19ClClO1CCC3CCCHHHHHHHHHH/rB:;;s1s2;s4;s3s4;s6;s5;s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6219.inp" -scrdir="/scratch/" chk=000017556-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000040 0.048829 0.016467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.985287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.3362037452 126 280 126 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(7,8)/CRV:5.3,9.1/rA:19ClClO1CCC3CCCHHHHHHHHHH/rB:;;s1s2;s4;s3s4;s6;s5;s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.046084 0.000000 2.952131 3.672213 0.000000 1.864684 1.918197 2.459042 0.000000 2.792032 2.801756 3.627942 1.535702 0.000000 2.823280 2.774152 1.249326 1.563407 2.620110 0.000000 4.251538 3.306197 2.444345 2.621507 3.118152 1.531708 0.000000 3.269836 4.246051 3.866801 2.575932 1.545761 3.174133 3.693319 0.000000 5.363061 4.502723 2.839459 3.968461 4.626738 2.554509 1.539505 5.019548 0.000000 3.762605 2.897597 4.030738 2.150269 1.106082 2.852074 2.773037 2.191776 4.294240 0.000000 2.923171 2.916244 4.494311 2.148819 1.104320 3.541035 4.116362 2.188410 5.639073 1.775004 0.000000 4.531861 2.783480 3.237269 2.746178 3.161069 2.166376 1.105547 4.106588 2.198902 2.579497 3.982823 0.000000 4.573995 3.931513 3.046269 2.940796 2.893984 2.141200 1.111048 3.135657 2.185514 2.428528 3.953069 1.770008 0.000000 2.858379 4.618145 3.991871 2.862392 2.197392 3.573108 4.430448 1.102743 5.680839 3.111138 2.536676 4.911062 4.021681 0.000000 3.698910 4.615928 3.421086 2.858720 2.214408 2.865499 3.204326 1.105447 4.322944 2.579017 3.121446 3.860571 2.522902 1.785725 0.000000 4.246328 4.978046 4.927383 3.517239 2.177874 4.162710 4.430030 1.104046 5.762102 2.505536 2.521210 4.732196 3.692716 1.788604 1.785518 0.000000 5.466318 5.201356 2.682345 4.322448 4.973641 2.794856 2.191396 5.057492 1.102630 4.805096 6.038215 3.115324 2.556242 5.601327 4.204499 5.834055 0.000000 5.470083 4.417832 2.937499 4.220268 5.152610 2.843257 2.190419 5.731232 1.103566 4.891581 6.077896 2.556130 3.107182 6.298349 5.138680 6.557247 1.778023 0.000000 6.327025 5.174435 3.922195 4.789469 5.222914 3.507211 2.183850 5.606044 1.104105 4.685013 6.224757 2.542794 2.511932 6.391885 4.885372 6.196017 1.794045 1.790567 0.000000 C6H10Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.96959999999996 AuxInfo=1/0/N:9,8,7,5,6,4,1,2,3/E:(7,8)/CRV:5.3,9.1/rA:19ClClO1CCC3CCCHHHHHHHHHH/rB:;;s1s2;s4;s3s4;s6;s5;s7;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.2734890 0.8487804 0.7689972 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= 3403 NPrTT= 16148 LenC2= 3218 LenP2D= 10681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.77D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1229.14324181299 -1228.59883132079 0.544410492205 -1229.16192973729 -0.563098416498 -1229.38980428472 -0.227874547435 -1229.39491948292 -0.005115198200 -1229.39691094657 -0.001991463644 -1229.39730947396 -0.000398527392 -1229.39743472780 -0.000125253838 -1229.39747789011 -0.000043162315 -1229.39748056407 -0.000002673958 -1229.39762648289 -0.000145918822 -1229.39762671632 -0.000000233428 -1229.39762659822 0.000000118095 -1229.39762673852 -0.000000140297 -1229.39762674421 -0.000000005684 -1229.39762674440 -0.000000000198 -1229.39762674443 -0.000000000030 -1229.39762674445 -0.000000000015 -1229.39762674 18 1.225216138634e+03 -4.181702319157e+03 1.089752350033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33049150. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.01D-15 1.67D-09 XBig12= 1.08D+02 3.64D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.01D-15 1.67D-09 XBig12= 3.82D+01 1.12D+00. 57 vectors produced by pass 2 Test12= 6.01D-15 1.67D-09 XBig12= 1.07D-01 6.09D-02. 57 vectors produced by pass 3 Test12= 6.01D-15 1.67D-09 XBig12= 1.39D-04 1.76D-03. 29 vectors produced by pass 4 Test12= 6.01D-15 1.67D-09 XBig12= 1.05D-08 1.11D-05. 3 vectors produced by pass 5 Test12= 6.01D-15 1.67D-09 XBig12= 4.97D-13 6.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.406 1.363 84.166 5.160 4.762 83.207 131.373 1.039 143.875 16.142 23.861 164.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482.500S 2017-04-22T17:31:10.000+02:00 -100.71074 -100.70655 -18.78572 -10.03679 -10.02001 -9.93675 -9.92755 -9.90862 -9.89742 -9.18934 -9.18534 -7.01528 -7.01157 -7.00152 -7.00124 -6.99747 -6.99675 -0.98499 -0.82677 -0.74920 -0.72862 -0.71444 -0.64165 -0.59859 -0.56203 -0.47779 -0.45320 -0.44697 -0.42773 -0.41926 -0.39172 -0.38422 -0.36112 -0.34698 -0.34351 -0.33860 -0.33148 -0.32473 -0.31748 -0.28923 -0.27880 -0.26802 -0.26183 -0.22727 -0.10916 -0.05024 -0.03045 0.06427 0.07860 0.08859 0.11208 0.12759 0.13462 0.13753 0.14576 0.15439 0.16701 0.17120 0.17787 0.18227 0.18769 0.21187 0.22530 0.25081 0.26285 0.27085 0.28158 0.28515 0.30943 0.33553 0.34752 0.36013 0.37308 0.38497 0.42620 0.42877 0.47173 0.48245 0.48891 0.51545 0.53654 0.59565 0.62505 0.65400 0.68403 0.70231 0.70659 0.73217 0.75378 0.79929 0.84562 0.87870 0.88966 0.89488 0.94438 0.96554 1.00016 1.03479 1.05934 1.07664 1.08057 1.08772 1.11665 1.12472 1.15806 1.18757 1.31363 1.33094 1.64085 5.87610 5.89299 5.90339 5.91357 5.91835 5.92300 8.67176 8.73472 22.37319 22.51474 22.55670 22.57099 22.61733 22.64190 41.50742 217.55283 217.61749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O C C C C C C H H H H H H H H H H 0.056149 0.011374 -0.150335 -0.505827 -0.329183 0.357335 -0.463991 -0.661448 -0.678724 0.232853 0.263894 0.257635 0.236300 0.243980 0.216911 0.226412 0.238872 0.231619 0.216176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O C C C C C C 0.056149 0.011374 -0.150335 -0.505827 0.167564 0.357335 0.029944 0.025854 0.007942 0.00000 -4.60712150e-01 7.49317420e-01 -1.45646838e+00 9.04063584e+01 1.36281793e+00 8.41657045e+01 5.16034947e+00 4.76179028e+00 8.32074088e+01 -11.1237 -3.0388 -0.0009 0.0009 0.0019 16.8557 43.9712 53.1649 116.9038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.7141 53.0773 116.8789 150.5528 162.8179 196.1092 204.0437 215.4049 240.1111 289.5134 309.3406 353.1989 375.0710 476.4098 541.3676 637.2560 698.7722 754.8063 807.9171 829.3530 932.3007 984.4027 1026.2811 1054.9834 1076.1575 1097.1867 1109.5327 1163.7284 1245.0531 1272.8787 1320.4089 1327.0392 1397.2461 1397.9901 1434.2625 1460.4744 1470.2835 1473.1655 1480.4874 1486.6785 1643.3354 2969.2084 2992.9666 3001.1633 3013.6228 3042.5929 3068.8296 3089.1177 3097.9666 3106.0036 3107.5545 2.3758 4.8101 2.8880 2.5299 1.7445 1.3979 3.0022 2.1940 6.9147 6.0192 2.6675 5.8564 5.0510 3.6190 3.0364 3.5960 3.3338 2.5932 1.5317 1.5325 2.0305 2.6643 1.6657 2.3705 1.8749 2.4048 2.3667 2.5526 1.1834 1.1885 1.3815 1.6469 1.1926 1.1994 1.0858 1.0721 1.0397 1.0409 1.0480 1.0555 10.0841 1.0654 1.0366 1.0360 1.0615 1.0926 1.0999 1.0996 1.1006 1.1004 1.1001 0.0027 0.0080 0.0232 0.0338 0.0272 0.0317 0.0736 0.0600 0.2349 0.2973 0.1504 0.4305 0.4187 0.4839 0.5243 0.8604 0.9591 0.8705 0.5891 0.6211 1.0398 1.5212 1.0336 1.5544 1.2793 1.7057 1.7166 2.0367 1.0808 1.1346 1.4192 1.7088 1.3718 1.3811 1.3160 1.3474 1.3242 1.3310 1.3534 1.3745 16.0451 5.5339 5.4708 5.4976 5.6801 5.9594 6.1029 6.1824 6.2233 6.2547 6.2594 0.1109 3.1209 0.0821 0.0394 1.3249 0.3292 0.5071 2.2151 0.8736 0.8802 3.8355 11.6518 8.8987 6.0796 3.3918 39.2496 67.5803 9.6822 18.5905 37.4907 16.6281 15.7163 7.3817 4.6672 14.4726 18.6044 13.4637 4.9670 0.6762 5.4167 1.8207 20.7564 17.4203 15.9981 26.9188 5.7213 12.5354 14.0844 12.7362 9.1381 76.5055 18.9316 20.7260 25.2734 8.3404 2.9047 1.8181 36.6056 24.2276 18.2125 21.6558 17 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 0.01 0.08 -0.02 -0.02 -0.01 -0.09 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.06 -0.01 -0.01 -0.09 0.00 -0.10 0.00 0.01 -0.02 0.26 0.03 0.02 -0.04 -0.02 0.02 0.05 0.03 -0.13 -0.27 0.18 0.12 -0.23 -0.22 -0.14 0.04 0.04 -0.14 -0.05 -0.03 -0.10 0.01 0.02 0.08 0.48 -0.20 -0.13 0.43 0.30 -0.01 0.15 0.01 -0.02 -0.10 0.02 0.01 0.01 -0.07 0.04 0.39 -0.07 0.00 -0.02 0.00 0.03 0.03 0.04 0.00 0.06 -0.03 -0.03 -0.22 0.00 -0.04 0.02 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