Gaussian 09 GINC-KIMIK2125 CBGUSER 000077771 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.9903999999999 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,5,12,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3CC3C3HHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s1s8s9;s2s4s10;s6;s7;s10;s10;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14667.inp" -scrdir="/scratch/" chk=000077771.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 5 10 12 6 7 8 13 9 14 11 17 11 18 12 15 16 1.7209 1.7393 1.3611 1.4268 1.2279 1.3947 1.395 1.3949 1.086 1.3949 1.0865 1.3949 1.0871 1.395 1.0871 1.5112 1.0975 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 5 5 8 5 5 9 6 6 11 7 7 11 3 3 3 12 12 15 1 1 8 2 2 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 6 7 7 8 13 13 9 14 14 11 17 17 11 18 18 12 15 16 15 16 16 8 9 9 4 10 10 117.0752 119.9934 119.997 120.0096 119.9929 122.3148 117.6731 119.9975 120.316 119.6865 120.0092 119.2202 120.7698 119.9985 119.1982 120.8033 110.1999 111.4476 108.9645 106.4972 108.6908 110.9882 119.9988 120.0089 119.9923 125.9299 112.597 121.4612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 6 6 17 17 7 7 18 18 3 3 15 15 16 16 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 5 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 7 12 15 16 8 13 8 13 9 14 9 14 11 17 11 17 11 18 11 18 1 9 1 9 1 8 1 8 2 4 2 4 2 4 30.0062 -149.9963 152.1636 34.1532 -88.6605 -179.9983 1.6282 0.0041 -178.3693 179.9983 0.0152 -0.0041 -179.9873 0.0 -179.6711 178.4478 -1.2233 0.0 -179.9897 179.9833 -0.0065 179.9956 -0.0041 -0.3384 179.6618 -179.9956 0.0041 -0.0061 179.9937 176.7752 -2.0396 -62.2069 118.9783 57.4327 -121.3821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3755 LenP2D= 12657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.26D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00640 0.01918 0.02154 0.02155 0.02156 0.02156 0.02157 0.02158 0.02165 0.02173 0.02280 0.04759 0.06743 0.07686 0.09204 0.11182 0.13997 0.15432 0.16001 0.16008 0.16054 0.18635 0.22018 0.22453 0.23139 0.24980 0.25026 0.25122 0.26371 0.28126 0.30850 0.33296 0.34131 0.34386 0.35153 0.35206 0.35380 0.35516 0.41930 0.42333 0.43395 0.46446 0.46620 0.47084 0.49987 0.53476 0.92870 RFO step: Lambda=-8.55467334D-07. 1 2 0.00068391 0.00000031 0.00000037 0.00000028 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 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 3.44217 3.62057 2.66775 2.74151 2.29835 2.67537 2.67510 2.67393 2.06740 2.65998 2.06659 2.65580 2.06693 2.66740 2.06662 2.86467 2.09764 2.09767 2.04121 2.17442 2.00283 2.10594 2.08339 2.12894 2.07086 2.09215 2.07756 2.11348 2.08476 2.09640 2.10202 2.07962 2.10060 2.10296 1.88663 1.95987 1.95932 1.88500 1.88532 1.88503 2.08256 2.08011 2.12052 2.11954 1.87708 2.28656 -0.00981 3.13190 -3.13331 1.07230 -1.05565 3.14151 -0.00046 -0.00020 3.14102 -3.14116 -0.00008 0.00054 -3.14156 -0.00038 3.14097 3.14158 -0.00026 -0.00031 3.14126 -3.14138 0.00019 -3.14153 0.00062 0.00031 -3.14073 -3.14131 -0.00027 0.00031 3.14134 3.14022 -0.00147 -1.01851 2.12298 1.01624 -2.12546 0.00035 -0.00017 0.00022 -0.00001 -0.00007 -0.00011 -0.00007 0.00005 -0.00005 0.00001 -0.00002 -0.00015 -0.00005 -0.00012 -0.00005 -0.00010 -0.00001 -0.00007 0.00001 -0.00001 -0.00007 0.00008 -0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00004 -0.00009 0.00006 0.00004 -0.00010 0.00007 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00010 -0.00008 0.00018 0.00005 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00141 -0.00204 0.00048 -0.00011 0.00009 -0.00011 -0.00006 -0.00003 -0.00008 0.00005 -0.00005 -0.00022 -0.00008 -0.00024 -0.00007 0.00006 -0.00002 0.00007 -0.00018 -0.00017 -0.00021 0.00038 -0.00013 -0.00027 0.00040 -0.00016 -0.00013 0.00030 -0.00041 0.00037 0.00004 -0.00042 0.00036 0.00006 0.00006 -0.00020 0.00029 -0.00003 -0.00007 -0.00004 -0.00044 -0.00031 0.00075 0.00021 0.00053 -0.00074 0.00224 0.00239 -0.00005 0.00008 0.00007 0.00027 0.00074 0.00011 0.00058 -0.00027 -0.00007 -0.00012 0.00008 0.00001 -0.00005 -0.00045 -0.00051 0.00002 0.00021 -0.00018 0.00000 -0.00035 -0.00012 -0.00028 -0.00005 0.00033 0.00010 0.00014 -0.00009 0.00053 0.00006 0.00030 -0.00017 0.00019 -0.00028 0.00067 0.00026 0.00031 0.00006 -0.00004 -0.00011 -0.00007 0.00019 -0.00006 0.00004 -0.00001 -0.00016 -0.00008 -0.00010 -0.00010 -0.00022 0.00003 -0.00021 0.00020 0.00016 -0.00034 0.00018 -0.00010 0.00038 -0.00028 0.00001 -0.00009 0.00008 -0.00022 0.00009 0.00012 -0.00028 0.00015 0.00012 0.00005 0.00014 -0.00033 0.00009 -0.00017 0.00021 -0.00019 -0.00022 0.00041 0.00010 -0.00018 0.00007 -0.00244 -0.00284 0.00066 0.00043 0.00030 -0.00057 -0.00082 -0.00014 -0.00039 0.00050 0.00009 0.00011 -0.00030 0.00004 0.00019 0.00028 0.00043 0.00003 -0.00055 0.00044 -0.00014 0.00059 0.00009 0.00044 -0.00005 -0.00062 -0.00013 -0.00004 0.00045 -0.00059 -0.00006 -0.00034 0.00020 -0.00013 0.00040 0.00208 -0.00178 0.00079 -0.00004 0.00006 -0.00022 -0.00013 0.00016 -0.00014 0.00009 -0.00006 -0.00038 -0.00017 -0.00034 -0.00017 -0.00016 0.00001 -0.00014 0.00002 -0.00001 -0.00055 0.00056 -0.00023 0.00011 0.00012 -0.00016 -0.00022 0.00038 -0.00063 0.00046 0.00017 -0.00070 0.00051 0.00019 0.00011 -0.00006 -0.00004 0.00006 -0.00024 0.00016 -0.00063 -0.00053 0.00116 0.00031 0.00036 -0.00067 -0.00020 -0.00046 0.00062 0.00051 0.00037 -0.00030 -0.00007 -0.00003 0.00020 0.00023 0.00002 -0.00002 -0.00022 0.00006 0.00014 -0.00017 -0.00009 0.00005 -0.00034 0.00026 -0.00013 0.00024 -0.00003 0.00016 -0.00011 -0.00029 -0.00002 0.00010 0.00036 -0.00007 0.00000 -0.00004 0.00003 0.00005 0.00012 3.44426 3.61879 2.66854 2.74147 2.29841 2.67516 2.67497 2.67409 2.06726 2.66007 2.06653 2.65542 2.06676 2.66706 2.06644 2.86451 2.09765 2.09753 2.04123 2.17441 2.00228 2.10650 2.08316 2.12905 2.07098 2.09199 2.07734 2.11386 2.08413 2.09687 2.10219 2.07892 2.10111 2.10315 1.88674 1.95981 1.95928 1.88506 1.88509 1.88519 2.08193 2.07958 2.12168 2.11985 1.87743 2.28590 -0.01001 3.13144 -3.13269 1.07281 -1.05528 3.14121 -0.00054 -0.00023 3.14121 -3.14093 -0.00006 0.00052 3.14140 -0.00032 3.14110 3.14142 -0.00034 -0.00026 3.14092 -3.14112 0.00006 -3.14130 0.00059 0.00046 -3.14083 3.14159 -0.00030 0.00041 -3.14148 3.14016 -0.00147 -1.01855 2.12301 1.01629 -2.12533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000069 0.002259 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.014164e-06 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 3 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 5 10 12 6 7 8 13 9 14 11 17 11 18 12 15 16 1.8215 1.9159 1.4117 1.4507 1.2162 1.4157 1.4156 1.415 1.094 1.4076 1.0936 1.4054 1.0938 1.4115 1.0936 1.5159 1.11 1.11 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 5 3 3 6 5 5 8 5 5 9 6 6 11 7 7 11 3 3 3 12 12 15 1 1 8 2 2 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 6 7 7 8 13 13 9 14 14 11 17 17 11 18 18 12 15 16 15 16 16 8 9 9 4 10 10 116.9528 124.5849 114.7536 120.6614 119.3693 121.9792 118.6515 119.8711 119.0354 121.0935 119.4479 120.115 120.437 119.1534 120.3557 120.4909 108.096 112.2922 112.2609 108.0024 108.0211 108.0041 119.3216 119.1815 121.4969 121.4409 107.5486 131.0105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 5 5 5 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 6 6 17 17 7 7 18 18 3 3 15 15 16 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 5 5 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 6 7 12 15 16 8 13 8 13 9 14 9 14 11 17 11 17 11 18 11 18 1 9 1 9 1 8 1 8 2 4 2 4 2 -0.5619 179.4444 -179.5252 61.4381 -60.4842 179.9954 -0.0264 -0.0112 179.9669 -179.975 -0.0044 0.031 180.0016 -0.0216 179.9643 179.9995 -0.0146 -0.0175 179.981 -179.9875 0.011 -179.9966 0.0354 0.0176 -179.9504 180.0163 -0.0157 0.0178 -180.0142 179.9215 -0.0842 -58.3562 121.6381 58.226 -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 0 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,10,11,5,12,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3CC3C3HHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s1s8s9;s2s4s10;s6;s7;s10;s10;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.176487 0.000000 5.871719 3.975630 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97426 1.01006 1.08689 0.92295 1.78406 1.80304 1.80197 0.22820 0.22692 0.22760 0.69287 0.93147 0.91138 0.54145 0.94064 0.95289 0.74385 1.22399 0.97471 1.01024 1.09707 0.89784 1.79473 1.79375 1.79968 0.22740 0.22729 0.22750 0.82695 0.81602 0.88444 0.76137 0.72871 0.91562 1.13219 0.85948 0.93731 0.88683 0.99886 1.18318 1.29851 0.16311 0.32499 0.44738 1.13260 0.85904 0.99016 0.84602 1.29159 1.07400 0.98953 0.38712 0.17309 0.33593 1.17436 0.81404 0.77769 0.24610 0.78253 0.96479 0.82965 -0.03521 -0.08560 0.17256 1.17428 0.81413 0.74979 0.50734 0.92828 0.92343 0.80916 0.05362 0.11920 0.26849 1.17432 0.81410 0.75191 0.52970 0.91583 0.94235 0.78734 0.03821 0.17606 0.22295 1.17435 0.81405 0.75170 0.51736 0.91404 0.93836 0.77927 -0.00365 0.10575 0.20606 1.17436 0.81409 0.75486 0.49686 0.92532 0.92390 0.78096 0.04293 0.02780 0.22308 1.17430 0.81416 0.74951 0.59711 0.82832 0.83819 0.97360 0.00049 0.11633 0.16171 1.17433 0.81402 0.75113 0.61281 0.80133 0.95726 0.85368 -0.04932 0.03076 0.23980 1.17462 0.81381 0.79636 0.50302 0.88324 0.86728 0.72711 0.11397 0.05741 0.19345 0.51990 0.22876 0.51335 0.21969 0.50820 0.24041 0.51145 0.23242 0.51587 0.22987 0.51503 0.22578 0.2012 2.5214 0.0987 2.5313 -96.8933 -78.3851 -83.6863 -9.1824 -0.9621 2.3426 -10.5717 7.9365 2.6353 -9.1824 -0.9621 2.3426 0.9423 -37.4164 17.8799 18.0581 0.3779 13.1118 -11.1322 -11.3902 6.9466 1.9222 -5230.2639 -491.9727 -151.1829 -10.7187 -23.8434 63.1051 18.7417 0.3470 10.1455 -909.7412 -846.4749 -116.1712 10.3363 -3.6226 24.2242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,10,11,5,12,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3CC3C3HHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s1s8s9;s2s4s10;s6;s7;s10;s10;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.567649 0.000000 6.029313 4.092657 0.000000 8.829020 2.753353 2.802836 0.000000 4.621789 5.218611 1.411711 4.214470 0.000000 4.112500 5.465399 2.503241 5.144876 1.415747 0.000000 4.106417 6.450791 2.381261 4.983832 1.415602 2.460151 0.000000 2.792906 6.856082 3.769866 6.505503 2.443658 1.414984 2.831655 0.000000 2.795993 7.659431 3.687138 6.374097 2.443380 2.838640 1.407601 2.457712 0.000000 6.886150 2.778525 1.450747 2.489360 2.440115 2.875746 3.706187 4.289687 4.881484 0.000000 1.821519 7.815884 4.208392 7.009288 2.800271 2.435698 2.430956 1.405390 1.411526 5.096376 0.000000 8.301442 1.915923 2.401848 1.216235 3.721194 4.372028 4.775379 5.779900 6.085924 1.515919 6.489094 0.000000 4.957025 4.826011 2.806273 5.057641 2.200412 1.094023 3.462138 2.164154 3.932436 2.590498 3.418884 4.089094 0.000000 4.979276 6.595418 2.558319 4.705818 2.168547 3.441839 1.093590 3.925038 2.183397 4.005340 3.432334 4.771146 4.357692 0.000000 6.884578 2.892286 2.135074 3.167521 2.776878 2.866306 4.093864 4.219925 5.129706 1.110024 5.162431 2.137818 2.377503 4.522860 0.000000 6.871600 2.891288 2.134706 3.168412 2.769628 2.860033 4.083478 4.210703 5.117215 1.110041 5.150364 2.138075 2.377538 4.513225 1.796117 0.000000 2.923569 7.313615 4.673744 7.310650 3.437671 2.179807 3.925402 1.093770 3.446934 4.955555 2.174601 6.471076 2.488372 5.018807 4.750552 4.742882 0.000000 2.927172 8.609720 4.556259 7.103977 3.437742 3.932223 2.175591 3.446191 1.093606 5.845079 2.180569 6.950499 5.025956 2.525054 6.133551 6.120182 4.346581 0.000000 2.6301853 0.2168852 0.2006235 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 21178 LenC2= 3716 LenP2D= 12425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.60D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1377.96785586065 -1377.60808640537 0.359769455276 -1378.14880407522 -0.540717669843 -1378.20279102765 -0.053986952436 -1378.22949891533 -0.026707887675 -1378.23021652648 -0.000717611156 -1378.23054987144 -0.000333344952 -1378.23058211336 -0.000032241926 -1378.23058823521 -0.000006121846 -1378.23058995821 -0.000001723001 -1378.23069938550 -0.000109427291 -1378.23069929489 0.000000090610 -1378.23069930107 -0.000000006177 -1378.23069959395 -0.000000292881 -1378.23069961215 -0.000000018204 -1378.23069961273 -0.000000000572 -1378.23069961276 -0.000000000035 -1378.23069961275 0.000000000014 -1378.23069961 18 1.374368247177e+03 -4.840173649910e+03 1.295589667517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532121. IVT= 86370 IEndB= 86370 NGot= 4160749568 MDV= 4099871348 LenX= 4099871348 LenY= 4099849003 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.91451347e-02 9.91980082e-01 3.88376433e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.045324715 0.007561765 -0.007778927 -0.034332982 0.033919988 -0.010125205 -0.026789527 -0.027415658 0.002237625 -0.014863729 -0.003999092 -0.005400253 0.011821189 0.010906655 -0.002465395 0.007094665 0.013964095 0.001256810 -0.002565062 -0.014106794 0.000362325 0.003141348 0.009557321 0.000743229 0.002583956 -0.009589075 -0.000487691 -0.003111357 0.008630654 0.000895609 -0.027326192 -0.002610053 0.004630354 0.038667575 -0.046540742 0.016612583 -0.004493279 0.003136685 0.001288403 -0.003944066 -0.003823294 -0.000112171 0.004153543 0.008317806 -0.003212209 -0.002838132 0.010927533 0.002857825 0.003532880 0.004162206 0.000037016 0.003944454 -0.003000000 -0.001339927 0.046540742 0.015159548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1378.25232581656 -1378.25237118375 -0.000045367196 -1378.25235265201 0.000018531740 -1378.25237451944 -0.000021867429 -1378.25243217285 -0.000057653404 -1378.25243222803 -0.000000055184 -1378.25243219954 0.000000028490 -1378.25243237712 -0.000000177584 -1378.25243238645 -0.000000009329 -1378.25243238667 -0.000000000220 -1378.25243238687 -0.000000000198 -1378.25243238688 -0.000000000005 -1378.25243238686 0.000000000011 -1378.25243239 13 1.373509633816e+03 -4.795082433869e+03 1.273552124688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532121. IVT= 86370 IEndB= 86370 NGot= 4160749568 MDV= 4099871348 LenX= 4099871348 LenY= 4099849003 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.717402 -100.711000 -18.838020 -18.828125 -10.076560 -10.015912 -9.994963 -9.977651 -9.939438 -9.939138 -9.937495 -9.932582 -9.196018 -9.190015 -7.020442 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1.155023 1.177976 1.249346 1.298769 1.438448 1.561392 1.759050 5.860546 5.867103 5.884425 5.897642 5.899732 5.902430 8.692152 8.796958 22.234222 22.361943 22.481091 22.517114 22.542522 22.593257 22.660358 22.744148 41.436825 41.526701 217.571776 217.698458 137.016957 137.016897 29.116006 29.115786 15.956043 15.957128 15.957246 15.956636 15.955139 15.954772 15.955230 15.954642 21.398417 21.398085 20.481114 20.478993 20.496194 20.497549 20.497642 20.497574 2.707896 2.567835 1.837697 2.484440 2.471065 2.115688 1.677863 2.149918 1.527781 1.844170 1.928998 1.366392 1.141768 1.871020 1.728850 1.571057 2.114531 1.693920 1.220802 1.757207 1.193055 1.912503 1.708107 1.659720 2.035052 2.356680 2.375597 2.551966 2.106245 2.391637 1.158364 1.868948 2.198742 1.402441 2.973895 1.706192 2.660153 2.060239 1.386795 1.815546 1.684682 1.317422 1.937924 1.282443 1.462289 1.673213 1.213398 1.150152 1.661291 1.775936 1.084930 1.673445 1.289569 1.897656 1.391911 1.258615 1.582949 1.324207 2.082820 1.778413 1.880682 1.428800 1.583092 1.982063 1.520088 2.059345 2.508540 1.577355 1.975964 1.880259 2.672386 1.494273 3.116168 2.838194 2.605883 3.061256 2.636870 2.512767 2.384100 2.889850 3.051718 2.518123 3.233087 2.945990 2.867117 2.777743 2.857303 2.962726 2.671736 2.771108 2.704019 2.982466 2.835199 2.907682 2.940120 3.042249 3.125467 3.068624 2.543225 3.400417 3.353928 2.729200 3.033287 2.711975 2.704969 3.033846 5.025464 5.411119 16.519265 16.519096 16.519856 16.525772 16.565221 16.576107 34.782930 34.859229 57.407696 57.409505 57.403686 57.384973 57.407815 57.393264 57.395842 57.382625 105.846490 105.842237 561.784636 561.917279 1.373509633816D+03 PT933.100S 2017-06-15T09:38:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C H H H H H H -0.004527 0.048843 -0.231841 -0.079090 0.359090 -0.347717 -0.352759 -0.197298 -0.164153 -0.253723 -0.185806 -0.130278 0.251339 0.266957 0.251387 0.256123 0.254264 0.259190 0.00000 -10.01591 -9.99496 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1.43845 1.56139 1.75905 5.86055 5.86710 5.88443 5.89764 5.89973 5.90243 8.69215 8.79696 22.23422 22.36194 22.48109 22.51711 22.54252 22.59326 22.66036 22.74415 41.43683 41.52670 217.57178 217.69846 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 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 -100.71740 -100.71100 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-0.00260 -0.01765 0.00027 -0.27208 -0.02374 0.08530 -0.21252 1.01449 -0.08998 -0.00162 0.10174 -0.07116 -0.04120 -0.39942 -0.44505 -1.57071 1.39527 -1.11526 0.04786 -1.14468 0.72937 2.13909 -0.41816 2.63261 1.28895 2.56952 0.05347 -0.36509 0.00002 -0.00015 -0.00843 -0.09801 0.01340 0.04083 -0.07387 -0.26843 -0.09018 -0.02206 -0.07504 -0.05890 -0.12803 -0.01774 0.00768 0.07527 -0.00404 -0.04332 -0.01416 -0.05476 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97458 1.01042 1.08799 0.92863 1.78207 1.80286 1.80261 0.22888 0.22727 0.22787 0.66056 0.92504 0.91567 0.56799 0.96042 0.98191 0.74386 1.22398 0.97481 1.01114 1.08974 0.92183 1.79477 1.79188 1.80004 0.22828 0.22845 0.22824 0.81695 0.78032 0.88032 0.83389 0.76410 0.96673 1.13233 0.85934 0.94562 0.90741 0.97208 1.13649 1.32391 0.18896 0.32413 0.46561 1.13262 0.85900 0.99549 0.84070 1.26827 1.09447 0.98794 0.35414 0.18189 0.33140 1.17446 0.81407 0.77727 0.29232 0.75558 0.95337 0.82331 -0.05541 -0.09351 0.20057 1.17432 0.81418 0.74811 0.52052 0.92165 0.91170 0.80476 0.04760 0.09829 0.28069 1.17435 0.81412 0.75203 0.54901 0.91005 0.93462 0.78113 0.03498 0.16312 0.23607 1.17438 0.81408 0.75241 0.53674 0.90524 0.93868 0.76970 -0.01058 0.09805 0.22318 1.17440 0.81412 0.75571 0.51464 0.92593 0.92075 0.76567 0.04700 0.03365 0.22726 1.17435 0.81416 0.74901 0.61584 0.78544 0.84048 0.98934 -0.02283 0.11712 0.17719 1.17448 0.81403 0.74830 0.64573 0.75474 0.94440 0.84184 -0.04237 -0.01132 0.25094 1.17481 0.81375 0.79395 0.54596 0.87147 0.83614 0.68184 0.10127 0.06762 0.18136 0.51547 0.23564 0.50943 0.22504 0.50189 0.23584 0.50184 0.23580 0.51098 0.23209 0.51074 0.22811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C H H H H H H -0.052623 -0.079321 -0.255865 -0.045937 0.357960 -0.321817 -0.349487 -0.201888 -0.179116 -0.240093 -0.120763 -0.068166 0.248889 0.265523 0.262267 0.262364 0.256928 0.261147 0.00000 3.62894485e-01 6.61966008e-01 5.98229506e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9224 1.6825 0.1521 1.9248 -105.6482 -78.3552 -84.1025 -5.9825 -0.4248 0.5787 -16.2795 11.0134 5.2661 -5.9825 -0.4248 0.5787 33.2245 -42.1086 -12.3566 22.4701 -17.3252 -5.7257 -12.1700 -13.6606 -4.2173 3.2463 -5944.4820 -528.4734 -100.3015 71.7926 22.9119 96.3659 -19.9280 21.3712 -27.1561 -998.8887 -917.0835 -116.8896 -9.2181 6.7977 37.2679 0 -1378.2524324 3.244E-9 1.472E-4 -12.1034371,8.1882276,3.9152096,-4.4478055,-0.315826,0.4302599 C01 [X(C8H6Cl2O2)] 0.3628945 0.661966 0.059823 @ 0.000348179 0.000055986 0.000010172 0.000117633 -0.000118348 -0.000003450 -0.000200568 -0.000051638 0.000002756 0.000066231 0.000045574 0.000006842 0.000401449 0.000132334 0.000008961 -0.000186882 -0.000102637 -0.000010375 -0.000087575 0.000026955 0.000003417 0.000258642 0.000076375 0.000011865 0.000220112 -0.000026294 -0.000022647 -0.000070106 -0.000001945 0.000035842 -0.000742115 -0.000091787 -0.000016454 -0.000104301 0.000142509 0.000003895 0.000046110 -0.000025204 0.000002372 -0.000015747 0.000029173 0.000000910 -0.000011160 -0.000026984 -0.000003930 -0.000006434 -0.000063191 -0.000038137 -0.000010583 -0.000049197 -0.000000983 -0.000022885 0.000048321 0.000008943 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,10,11,5,12,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3CC3C3HHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s1s8s9;s2s4s10;s6;s7;s10;s10;s8;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000077771 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.9903999999999 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,5,12,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3CC3C3HHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s1s8s9;s2s4s10;s6;s7;s10;s10;s8;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23020.inp" -scrdir="/scratch/" chk=000077771-Freq.chk nprocshared=8 mem=31GB #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 000077771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000773 0.000156 0.030091 0.008114 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.613305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.7682448902 148 336 148 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,10,11,5,12,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3CC3C3HHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s1s8s9;s2s4s10;s6;s7;s10;s10;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.567649 0.000000 6.029314 4.092657 0.000000 8.829020 2.753353 2.802836 0.000000 4.621790 5.218610 1.411710 4.214470 0.000000 4.112500 5.465399 2.503241 5.144876 1.415747 0.000000 4.106417 6.450791 2.381261 4.983832 1.415603 2.460150 0.000000 2.792906 6.856082 3.769867 6.505503 2.443658 1.414984 2.831655 0.000000 2.795994 7.659430 3.687138 6.374097 2.443380 2.838640 1.407600 2.457712 0.000000 6.886151 2.778524 1.450747 2.489361 2.440115 2.875746 3.706187 4.289688 4.881484 0.000000 1.821519 7.815884 4.208392 7.009288 2.800271 2.435698 2.430955 1.405390 1.411525 5.096376 0.000000 8.301442 1.915923 2.401847 1.216235 3.721193 4.372028 4.775379 5.779899 6.085924 1.515918 6.489094 0.000000 4.957024 4.826011 2.806273 5.057641 2.200412 1.094023 3.462138 2.164154 3.932436 2.590498 3.418884 4.089095 0.000000 4.979276 6.595418 2.558320 4.705819 2.168548 3.441839 1.093591 3.925038 2.183396 4.005341 3.432334 4.771146 4.357692 0.000000 6.884578 2.892285 2.135074 3.167521 2.776878 2.866306 4.093864 4.219925 5.129706 1.110024 5.162431 2.137818 2.377503 4.522860 0.000000 6.871600 2.891288 2.134706 3.168412 2.769628 2.860033 4.083479 4.210703 5.117215 1.110042 5.150365 2.138076 2.377538 4.513226 1.796118 0.000000 2.923569 7.313615 4.673745 7.310651 3.437671 2.179807 3.925402 1.093770 3.446934 4.955555 2.174601 6.471076 2.488372 5.018807 4.750553 4.742882 0.000000 2.927172 8.609720 4.556260 7.103978 3.437743 3.932224 2.175591 3.446191 1.093606 5.845079 2.180568 6.950498 5.025956 2.525053 6.133551 6.120182 4.346580 0.000000 C8H6Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,10,11,5,12,1,2,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3CC3C3HHHHHH/rB:;;;s3;s5;s5;s6;s7;s3;s1s8s9;s2s4s10;s6;s7;s10;s10;s8;s9;/rC:;;;;;;;;;;;;;;;;;; 2.6301855 0.2168852 0.2006235 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= 4278 NPrTT= 21178 LenC2= 3716 LenP2D= 12425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.60D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 141 141 141 141 141 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1378.03365539377 -1377.72070487885 0.312950514913 -1378.08795619741 -0.367251318555 -1378.24032413526 -0.152367937849 -1378.25048936429 -0.010165229032 -1378.25168531473 -0.001195950441 -1378.25234452255 -0.000659207821 -1378.25243407140 -0.000089548849 -1378.25245529881 -0.000021227414 -1378.25246072568 -0.000005426861 -1378.25244528255 0.000015443123 -1378.25244529072 -0.000000008165 -1378.25244523538 0.000000055341 -1378.25244542669 -0.000000191313 -1378.25244544959 -0.000000022904 -1378.25244545062 -0.000000001031 -1378.25244545077 -0.000000000144 -1378.25244545076 0.000000000010 -1378.25244545 18 1.373509518537e+03 -4.795082053509e+03 1.273551844631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532361. IVT= 86610 IEndB= 86610 NGot= 4160749568 MDV= 4099871108 LenX= 4099871108 LenY= 4099848763 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451364. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.76D-15 1.75D-09 XBig12= 2.94D+02 1.12D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.76D-15 1.75D-09 XBig12= 1.44D+02 3.28D+00. 54 vectors produced by pass 2 Test12= 8.76D-15 1.75D-09 XBig12= 9.12D-01 2.18D-01. 54 vectors produced by pass 3 Test12= 8.76D-15 1.75D-09 XBig12= 1.50D-03 6.79D-03. 47 vectors produced by pass 4 Test12= 8.76D-15 1.75D-09 XBig12= 3.73D-07 6.25D-05. 12 vectors produced by pass 5 Test12= 8.76D-15 1.75D-09 XBig12= 3.89D-11 8.56D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.75D-09 XBig12= 4.49D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 277 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.522 5.404 110.868 -0.147 -0.116 45.584 286.298 12.040 258.340 -0.420 -0.251 66.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398S 2017-06-15T09:39:49.000+02:00 -100.71741 -100.71100 -18.83803 -18.82813 -10.07656 -10.01592 -9.99496 -9.97765 -9.93944 -9.93914 -9.93750 -9.93259 -9.19603 -9.19001 -7.02045 -7.01585 -7.00952 -7.00815 -7.00196 -7.00170 -1.04505 -1.00727 -0.82333 -0.78887 -0.77401 -0.72593 -0.70903 -0.66842 -0.59198 -0.56442 -0.52820 -0.52246 -0.48177 -0.46325 -0.45591 -0.44003 -0.42410 -0.41895 -0.40622 -0.40188 -0.37171 -0.36147 -0.35189 -0.33064 -0.31996 -0.29457 -0.29357 -0.28007 -0.27839 -0.27706 -0.25642 -0.21649 -0.11066 -0.06686 -0.05920 -0.05298 -0.02302 0.02023 0.06431 0.07571 0.07869 0.11719 0.12648 0.13232 0.14224 0.14397 0.17985 0.18645 0.19409 0.20373 0.23124 0.23635 0.25780 0.26892 0.28447 0.28740 0.31200 0.31301 0.32796 0.33478 0.34234 0.35408 0.36338 0.37208 0.37963 0.39250 0.40539 0.41379 0.41444 0.43888 0.46082 0.47273 0.48865 0.51290 0.57092 0.58651 0.59212 0.59542 0.60883 0.61713 0.62774 0.66628 0.67783 0.71166 0.71236 0.72591 0.74412 0.77498 0.80840 0.81659 0.85340 0.87638 0.88830 0.91559 0.93087 0.95471 0.99671 1.02156 1.02716 1.07202 1.14353 1.15503 1.17798 1.24934 1.29876 1.43844 1.56140 1.75906 5.86059 5.86710 5.88444 5.89763 5.89973 5.90241 8.69215 8.79696 22.23422 22.36194 22.48109 22.51711 22.54252 22.59325 22.66035 22.74414 41.43682 41.52670 217.57177 217.69846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C H H H H H H -0.052650 -0.079331 -0.255841 -0.045942 0.358015 -0.321853 -0.349524 -0.201901 -0.179175 -0.240200 -0.120687 -0.068138 0.248908 0.265541 0.262288 0.262396 0.256937 0.261157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C C C -0.052650 -0.079331 -0.255841 -0.045942 0.358015 -0.072945 -0.083983 0.055036 0.081982 0.284484 -0.120687 -0.068138 0.00000 3.33955884e-01 -6.79581061e-01 4.51688529e-03 1.75521611e+02 5.40424641e+00 1.10867963e+02 -1.47271470e-01 -1.15607677e-01 4.55840675e+01 -6.5411 -6.3382 -0.0023 -0.0023 -0.0022 7.9948 30.4994 43.0328 67.3198 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 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 30.3327 42.9494 67.2989 120.7729 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