Gaussian 09 GINC-KIMIK2031 CBGUSER 000187165 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.89699999999993 0 1 AuxInfo=1/0/N:13,7,9,11,6,12,8,10,3,4,1,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClClClClOC3CC3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s8;s3s9;s4s10s11;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16499.inp" -scrdir="/scratch/" chk=000187165.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000187165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 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 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 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 11 13 13 13 8 10 11 12 6 7 8 9 13 14 15 10 11 16 12 12 17 18 19 1.7007 1.705 1.7145 1.7026 1.3585 1.473 1.4208 1.4025 1.5134 1.1033 1.1033 1.393 1.397 1.0876 1.4066 1.3982 1.0965 1.1002 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 8 5 5 5 13 13 14 1 1 6 6 6 11 2 2 8 3 3 9 4 4 10 7 7 7 17 17 18 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 8 9 9 13 14 15 14 15 15 6 10 10 11 16 16 8 12 12 9 12 12 10 11 11 17 18 19 18 19 19 118.4356 113.4291 126.0127 120.5583 102.4009 108.2043 108.2035 113.139 113.1391 111.1648 119.5209 120.9871 119.4919 118.61 121.5947 119.7953 120.0105 119.5926 120.3969 118.9668 119.2993 121.7339 120.0875 120.7034 119.209 111.4225 111.4198 111.4191 108.0319 108.0316 106.29 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 5 5 9 9 5 5 8 8 5 5 5 14 14 14 15 15 15 1 1 6 6 6 6 16 16 2 2 8 8 3 3 9 9 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 13 14 15 1 10 1 10 11 16 11 16 17 18 19 17 18 19 17 18 19 2 12 2 12 3 12 3 12 4 11 4 11 4 10 4 10 -179.9853 0.0177 -179.9945 -60.2679 60.2793 0.0044 -179.9955 -179.9985 0.0017 179.9935 -0.0082 -0.0033 179.995 179.9884 -59.274 59.2518 63.7686 -175.4939 -56.9681 -63.7926 56.9449 175.4707 0.0032 -179.9985 -179.9969 0.0014 -179.9965 0.002 0.0051 -179.9963 -0.0058 179.9956 179.9959 -0.0027 0.001 179.9995 -179.9975 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 5671 NPrTT= 26852 LenC2= 4839 LenP2D= 15205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.54D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.00729 0.01922 0.02007 0.02013 0.02052 0.02082 0.02092 0.02095 0.02121 0.02124 0.02243 0.05494 0.05651 0.05775 0.05827 0.11110 0.13451 0.15947 0.16000 0.16020 0.16110 0.17990 0.22769 0.23778 0.24996 0.25000 0.25000 0.25000 0.25000 0.25554 0.26527 0.27552 0.31961 0.33324 0.33328 0.33656 0.33769 0.34158 0.34688 0.35073 0.35422 0.35633 0.35875 0.40640 0.42204 0.44782 0.45604 0.46002 0.49009 0.55214 RFO step: Lambda=-4.07746684D-06. 1 2 3 0.00251474 0.00000285 0.00000000 0.00000175 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.39800 3.40296 3.41896 3.40193 2.62344 2.80565 2.69198 2.67264 2.88200 2.09533 2.09527 2.66509 2.65781 2.06251 2.68341 2.66277 2.08830 2.08386 2.08386 2.06252 2.03315 2.17061 2.07943 1.86052 1.90179 1.90267 1.94744 1.94703 1.90316 2.06813 2.11706 2.09799 2.09364 2.11444 2.07510 2.08928 2.08817 2.10574 2.05324 2.10780 2.12214 2.10425 2.11151 2.06743 1.91600 1.93292 1.93301 1.89427 1.89431 1.89240 3.13959 -0.00228 3.14063 -1.03859 1.03667 -0.00040 3.14155 3.14145 0.00021 -3.14110 0.00041 0.00022 -3.14146 3.14097 -1.05077 1.04943 1.06657 -3.12517 -1.02498 -1.06697 1.02447 3.12467 0.00004 -3.14124 3.14127 -0.00001 3.14027 -0.00087 -0.00124 3.14081 -0.00138 3.14129 3.13990 -0.00061 0.00261 -3.14007 -3.13945 0.00106 0.00026 -0.00025 0.00015 -0.00035 -0.00093 -0.00036 -0.00004 0.00018 -0.00037 0.00000 0.00001 -0.00015 -0.00004 -0.00003 0.00022 -0.00009 -0.00007 0.00004 0.00004 -0.00054 0.00020 -0.00028 0.00008 -0.00028 0.00017 0.00011 -0.00005 0.00000 0.00005 -0.00009 -0.00003 0.00012 -0.00027 0.00007 0.00020 -0.00003 0.00016 -0.00012 -0.00011 -0.00014 0.00025 0.00023 -0.00017 -0.00006 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00013 0.00009 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00021 -0.00021 -0.00018 -0.00005 0.00011 0.00004 -0.00006 -0.00010 0.00000 0.00000 0.00013 0.00006 0.00003 0.00019 0.00007 -0.00002 0.00005 0.00005 -0.00010 -0.00002 -0.00005 0.00007 -0.00012 0.00008 0.00007 -0.00002 -0.00001 0.00001 0.00008 0.00006 -0.00014 0.00013 -0.00008 -0.00004 -0.00006 0.00001 0.00005 0.00011 0.00003 -0.00014 0.00001 -0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00003 -0.00010 -0.00016 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00143 -0.00008 0.00105 -0.00043 -0.00152 -0.00124 -0.00014 0.00055 -0.00081 0.00003 0.00004 -0.00059 -0.00023 -0.00016 0.00003 -0.00028 -0.00011 -0.00004 -0.00004 -0.00171 0.00089 -0.00103 0.00014 -0.00087 0.00078 0.00025 -0.00054 -0.00039 0.00079 -0.00058 -0.00025 0.00084 -0.00143 0.00039 0.00104 0.00005 0.00060 -0.00065 -0.00082 -0.00058 0.00139 0.00083 -0.00053 -0.00030 0.00024 -0.00011 -0.00006 0.00007 0.00009 -0.00023 -0.00100 -0.00113 -0.00200 -0.00271 -0.00116 0.00002 0.00021 0.00014 0.00034 -0.00017 -0.00029 -0.00030 -0.00042 0.00032 0.00049 0.00009 0.00021 0.00038 -0.00002 -0.00014 0.00003 -0.00036 0.00011 0.00005 -0.00009 -0.00015 0.00000 0.00008 0.00012 0.00020 0.00009 -0.00013 0.00015 -0.00007 -0.00003 0.00019 -0.00011 0.00011 0.00118 -0.00028 0.00084 -0.00060 -0.00157 -0.00113 -0.00010 0.00049 -0.00091 0.00002 0.00004 -0.00046 -0.00016 -0.00013 0.00022 -0.00021 -0.00013 0.00001 0.00001 -0.00181 0.00087 -0.00109 0.00022 -0.00099 0.00086 0.00031 -0.00056 -0.00041 0.00080 -0.00050 -0.00020 0.00070 -0.00130 0.00030 0.00100 -0.00001 0.00061 -0.00060 -0.00070 -0.00055 0.00125 0.00085 -0.00057 -0.00027 0.00023 -0.00013 -0.00009 0.00010 0.00012 -0.00023 -0.00102 -0.00116 -0.00210 -0.00287 -0.00122 0.00001 0.00021 0.00014 0.00034 -0.00017 -0.00030 -0.00031 -0.00044 0.00033 0.00052 0.00008 0.00021 0.00039 -0.00004 -0.00013 0.00006 -0.00037 0.00011 0.00006 -0.00010 -0.00016 0.00000 0.00009 0.00013 0.00022 0.00010 -0.00013 0.00016 -0.00007 -0.00004 0.00019 -0.00013 0.00010 3.39918 3.40268 3.41980 3.40133 2.62187 2.80452 2.69188 2.67313 2.88109 2.09535 2.09531 2.66463 2.65765 2.06238 2.68363 2.66256 2.08817 2.08387 2.08387 2.06071 2.03402 2.16952 2.07964 1.85953 1.90265 1.90298 1.94687 1.94662 1.90395 2.06763 2.11686 2.09869 2.09235 2.11475 2.07609 2.08927 2.08878 2.10514 2.05254 2.10725 2.12340 2.10509 2.11094 2.06716 1.91622 1.93278 1.93292 1.89438 1.89443 1.89218 3.13857 -0.00344 3.13853 -1.04146 1.03545 -0.00039 -3.14142 3.14159 0.00056 -3.14127 0.00011 -0.00009 3.14128 3.14130 -1.05025 1.04951 1.06678 -3.12478 -1.02502 -1.06710 1.02453 3.12430 0.00016 -3.14118 3.14117 -0.00016 3.14027 -0.00078 -0.00111 3.14103 -0.00128 3.14117 3.14006 -0.00068 0.00258 -3.13987 -3.13958 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000928 0.000167 0.007281 0.002515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.611812e-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 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 11 13 13 13 8 10 11 12 6 7 8 9 13 14 15 10 11 16 12 12 17 18 19 1.7981 1.8008 1.8092 1.8002 1.3883 1.4847 1.4245 1.4143 1.5251 1.1088 1.1088 1.4103 1.4065 1.0914 1.42 1.4091 1.1051 1.1027 1.1027 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 5 5 8 5 5 5 13 13 14 1 1 6 6 6 11 2 2 8 3 3 9 4 4 10 7 7 7 17 17 18 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 8 9 9 13 14 15 14 15 15 6 10 10 11 16 16 8 12 12 9 12 12 10 11 11 17 18 19 18 19 19 118.1738 116.4911 124.3666 119.1423 106.6001 108.9643 109.015 111.58 111.5566 109.0428 118.4953 121.2987 120.2061 119.957 121.1486 118.8944 119.707 119.6431 120.6499 117.6422 120.7679 121.5899 120.5644 120.9807 118.4549 109.7784 110.7479 110.7531 108.5339 108.536 108.4268 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 7 7 6 6 6 5 5 9 9 5 5 8 8 5 5 5 14 14 14 15 15 15 1 1 6 6 6 6 16 16 2 2 8 8 3 3 9 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 13 14 15 1 10 1 10 11 16 11 16 17 18 19 17 18 19 17 18 19 2 12 2 12 3 12 3 12 4 11 4 11 4 10 4 179.8852 -0.1304 179.9449 -59.5067 59.3967 -0.0229 -180.0025 179.9918 0.0121 -179.9717 0.0233 0.0124 180.0074 179.9644 -60.2047 60.1276 61.1099 -179.0591 -58.7268 -61.1328 58.6981 179.0304 0.0025 -179.9796 179.9816 -0.0005 179.9241 -0.0497 -0.071 179.9552 -0.0792 179.9828 179.9029 -0.0351 0.1497 -179.9125 -179.8772 -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 = 0.0|-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 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0.04906 -0.00705 0.00694 -0.03593 -0.00770 0.00040 -0.03106 0.03228 0.03792 -0.00910 -0.05061 -0.09093 0.17614 -0.18905 -0.42558 -0.11370 -0.61302 0.09959 1.21099 0.20553 -1.17743 1.33891 -0.24429 0.69235 0.12368 0.18708 -0.04305 0.10110 0.02649 -0.62122 -0.17578 0.15321 0.26620 0.04186 -0.00310 0.01177 -0.22239 -0.03673 -0.02023 0.14677 0.20711 -0.05213 -0.18233 -0.26421 -0.42736 -0.02327 -0.35579 0.43874 -0.12774 0.09036 0.02223 0.58169 0.18293 0.34237 -0.10917 -0.01438 -0.19073 -0.02885 0.04153 0.05895 0.22604 -0.16115 0.03447 0.24390 -0.11424 0.08070 -0.16325 0.82498 0.37127 0.73227 -0.68974 0.78647 0.44606 -0.24445 0.48394 1.81061 1.09334 -0.39442 -0.60839 0.54365 0.04476 -0.06887 -0.20542 0.02643 0.24535 0.12972 0.02890 -0.00008 0.00358 0.00489 0.01028 -0.01376 0.00111 -0.00605 0.00190 0.00801 0.00478 0.00236 -0.01559 -0.03998 0.00593 -0.01850 0.00527 -0.02641 -0.08756 -0.01821 -0.02087 -0.13995 -0.00008 -0.01087 0.00446 -0.00105 -0.00825 0.00145 -0.00387 0.00106 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22403 0.97460 1.00926 1.09512 0.90940 1.79946 1.78724 1.80210 0.22688 0.22794 0.22739 0.89016 0.73405 0.91525 0.81355 0.58560 0.94223 0.74382 1.22403 0.97464 1.00938 1.09433 0.91353 1.79830 1.78872 1.80176 0.22701 0.22784 0.22738 0.87502 0.75248 0.91120 0.79694 0.61614 0.93620 0.74382 1.22404 0.97452 1.00958 1.09098 0.92009 1.79950 1.78710 1.80226 0.22696 0.22808 0.22747 0.88935 0.73063 0.91623 0.83837 0.59698 0.95261 0.74382 1.22403 0.97458 1.00939 1.09343 0.91100 1.78228 1.80434 1.80227 0.22840 0.22650 0.22737 0.67032 0.95211 0.91756 0.49359 0.90645 0.94438 1.13231 0.85932 0.94686 0.89576 1.00208 1.14980 1.29574 0.17418 0.32133 0.45878 1.17435 0.81396 0.77760 0.20200 0.79095 0.94835 0.83101 -0.03980 -0.22163 0.17607 1.17442 0.81416 0.75217 0.61280 0.83200 0.78821 0.96683 0.04778 0.08350 0.17647 1.17422 0.81392 0.73415 0.68187 0.90965 0.83933 0.89182 0.10159 0.04865 0.25512 1.17423 0.81412 0.74303 0.49812 0.90407 0.92920 0.83681 0.00736 0.16538 0.26591 1.17428 0.81390 0.74117 0.60995 0.90992 0.84797 0.86683 -0.09472 -0.08665 0.23627 1.17430 0.81389 0.74149 0.64963 0.92715 0.82826 0.85911 0.00989 -0.11654 0.23662 1.17422 0.81394 0.73403 0.64129 0.81135 0.93166 0.89754 -0.04022 -0.04934 0.23885 1.17419 0.81431 0.72591 0.68789 0.87075 0.91976 0.94252 0.12750 0.19634 0.23263 0.51603 0.26521 0.51603 0.26518 0.51245 0.20595 0.51063 0.27657 0.50868 0.25183 0.50868 0.25183 -3.5066 -2.2073 -0.5124 4.1751 -97.1158 -103.4412 -102.7882 6.6723 1.2601 0.5429 3.9992 -2.3261 -1.6731 6.6723 1.2601 0.5429 -164.3944 -48.0873 -6.7363 -48.9989 -26.7334 -6.6357 -42.9085 -14.9553 -3.1621 -1.8407 -3275.5604 -1930.3681 -160.9053 73.3642 -107.7099 40.4533 -87.2638 -126.3575 -94.2603 -881.4101 -598.5065 -357.5288 -25.2022 -39.0856 11.1665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:13,7,9,11,6,12,8,10,3,4,1,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClClClClOC3CC3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s8;s3s9;s4s10s11;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.236953 0.000000 6.416599 5.587394 0.000000 5.594202 3.226115 3.261295 0.000000 2.921249 5.169162 5.236037 6.036973 0.000000 2.776102 4.114606 4.088132 4.651142 1.388264 0.000000 4.395552 6.531041 5.404760 6.922589 1.484685 2.465337 0.000000 1.798142 2.783672 4.619148 4.118923 2.391831 1.424535 3.754944 0.000000 4.093306 4.623624 2.759090 4.117735 2.478745 1.414302 2.891066 2.447817 0.000000 2.803050 1.800769 4.113911 2.803037 3.693082 2.457597 4.922383 1.410303 2.822860 0.000000 4.608365 4.093236 1.809235 2.799604 3.741971 2.442320 4.297147 2.810452 1.406454 2.430762 0.000000 4.125739 2.790810 2.804839 1.800224 4.237015 2.850921 5.157408 2.459105 2.457618 1.419999 1.409076 0.000000 4.921715 7.553687 6.928992 8.328574 2.413286 3.721007 1.525088 4.794389 4.384777 6.104576 5.784252 6.538138 0.000000 4.913482 6.768703 5.084957 6.853349 2.122193 2.747237 1.108800 4.078616 2.833186 5.101734 4.173663 5.156378 2.190718 0.000000 4.916679 6.770710 5.080538 6.853595 2.122817 2.747245 1.108769 4.080088 2.830599 5.102726 4.171477 5.156017 2.190400 1.805838 0.000000 4.964190 5.714710 2.847737 4.956305 2.770622 2.188236 2.579977 3.447840 1.091434 3.913958 2.157036 3.433220 4.096393 2.338524 2.333460 0.000000 6.015662 8.554722 7.347555 9.084480 3.385570 4.591345 2.165106 5.775625 5.017513 7.030530 6.420544 7.322506 1.105081 2.535745 2.535527 4.509398 0.000000 4.783493 7.565995 7.404285 8.582170 2.665478 3.987703 2.175652 4.891064 4.803877 6.235554 6.161603 6.794579 1.102731 3.106716 2.533521 4.639788 1.792185 0.000000 4.780022 7.564253 7.407694 8.582245 2.664914 3.987802 2.175716 4.889869 4.805659 6.234859 6.163373 6.795083 1.102729 2.534149 3.106525 4.642650 1.792206 1.789071 0.000000 0.5580333 0.3576936 0.2185884 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= 165 165 165 165 165 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 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= 5671 NPrTT= 26852 LenC2= 4801 LenP2D= 15001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.05D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 164 164 165 165 165 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2222.84204390206 -2222.87943400458 -0.037390102520 -2222.98184397794 -0.102409973362 -2222.98572037052 -0.003876392582 -2223.02385621584 -0.038135845323 -2223.02574304710 -0.001886831256 -2223.02593475270 -0.000191705602 -2223.02596726613 -0.000032513426 -2223.02596933626 -0.000002070133 -2223.02605280870 -0.000083472442 -2223.02605316476 -0.000000356058 -2223.02605307588 0.000000088881 -2223.02605319255 -0.000000116670 -2223.02605319626 -0.000000003712 -2223.02605319653 -0.000000000271 -2223.02605319659 -0.000000000060 -2223.02605319658 0.000000000014 -2223.02605319661 -0.000000000029 -2223.02605320 18 2.217107638332e+03 -7.702680364471e+03 2.043969554033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 939524096 MDV= 823504668 LenX= 823504668 LenY= 823473951 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37960200e+00 -8.68429550e-01 -2.01606174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.026059303 0.043060666 0.002395283 0.026005537 0.042163585 0.006499408 0.019024907 -0.044010947 -0.003063215 0.051956405 -0.001949266 0.003942679 -0.013723553 -0.000908460 -0.001178942 0.010996113 0.006989031 0.001622856 -0.000286613 0.010369335 0.001060941 0.014762242 -0.036184703 -0.002618294 -0.005354811 0.000987869 -0.000324897 -0.014626769 -0.027180691 -0.004003065 -0.014366957 0.024455907 0.001423124 -0.033071401 0.000051530 -0.002633293 -0.010728148 -0.000927661 -0.000953976 -0.001540925 -0.004321143 -0.001529509 -0.001687587 -0.004525442 0.000325567 -0.001165265 -0.002315935 -0.000345887 -0.003740947 -0.004449262 -0.000768895 0.001546776 -0.000983490 0.003250587 0.002060302 -0.000320923 -0.003100472 0.051956405 0.016333543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2223.04698458435 -2223.04703093262 -0.000046348274 -2223.04702369952 0.000007233100 -2223.04703341292 -0.000009713397 -2223.04703362223 -0.000000209309 -2223.04703365564 -0.000000033406 -2223.04703365885 -0.000000003211 -2223.04703365942 -0.000000000573 -2223.04703365947 -0.000000000046 -2223.04703365948 -0.000000000017 -2223.04703365945 0.000000000036 -2223.04703366 11 2.216064201846e+03 -7.633197271161e+03 2.009817274296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699029. IVT= 111504 IEndB= 111504 NGot= 939524096 MDV= 823504668 LenX= 823504668 LenY= 823473951 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.01800 0.00512 -0.04460 -0.01276 -0.00884 0.02361 0.03281 -0.00887 0.06596 -0.08740 0.07028 0.05461 -0.10846 0.04031 -0.04654 -0.00062 0.03202 -0.01087 0.00583 -0.03806 -0.00765 0.00090 -0.03392 -0.00453 -0.03125 0.03507 -0.01742 0.02225 -0.01715 -0.15502 -0.09484 -0.56986 -0.49248 -0.26751 0.39493 1.08679 0.75847 1.48579 -0.83001 0.59555 0.07283 -0.19363 0.04944 -0.21456 0.08354 -0.51289 -0.11247 0.14466 0.19928 0.04781 0.01448 -0.10280 -0.19914 0.07976 -0.02083 -0.13064 0.20167 -0.01586 -0.12805 -0.25903 -0.44010 -0.01108 -0.36199 0.33093 -0.01752 -0.08510 -0.18535 0.45106 0.44695 -0.15310 -0.09098 0.08350 -0.14353 0.05338 -0.02551 0.05153 -0.23551 0.03794 0.05924 0.15519 -0.17250 0.09106 -0.14567 0.79261 0.55728 0.39061 -0.71415 0.46033 -0.72160 -0.31930 0.24740 -0.31987 -1.51584 1.24818 1.16275 -0.28495 0.04995 0.23611 -0.23939 -0.04216 0.31520 0.10787 0.01383 0.00341 0.00076 0.00414 0.00123 0.01546 0.00186 0.00193 -0.00822 0.01020 0.00468 0.00487 -0.01004 -0.03696 0.00500 -0.01812 0.00587 -0.02654 -0.07898 -0.02331 -0.01376 -0.13164 0.01596 0.00845 0.00717 -0.00384 -0.00750 0.00128 -0.00369 0.00124 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97498 1.00958 1.09721 0.91613 1.79924 1.78547 1.80239 0.22724 0.22855 0.22763 0.88312 0.70512 0.91575 0.84534 0.61233 0.95920 0.74385 1.22399 0.97503 1.00961 1.09752 0.91757 1.79711 1.78787 1.80208 0.22744 0.22834 0.22762 0.85561 0.73588 0.91210 0.81044 0.65440 0.95293 0.74384 1.22400 0.97489 1.00982 1.09356 0.92413 1.80026 1.78448 1.80250 0.22723 0.22873 0.22769 0.89485 0.69123 0.91637 0.88278 0.60595 0.96755 0.74385 1.22399 0.97501 1.00959 1.09695 0.91551 1.78045 1.80408 1.80257 0.22905 0.22679 0.22759 0.64001 0.94553 0.91839 0.53016 0.92713 0.96031 1.13235 0.85931 0.94862 0.90452 0.98508 1.14363 1.29630 0.18983 0.32205 0.45955 1.17440 0.81401 0.77564 0.23633 0.78311 0.93800 0.82667 -0.03535 -0.21479 0.18068 1.17444 0.81419 0.74954 0.61676 0.83785 0.77563 0.96285 0.05177 0.09271 0.17303 1.17436 0.81396 0.72979 0.73449 0.89270 0.80267 0.87706 0.05301 0.02530 0.25175 1.17426 0.81412 0.74556 0.50514 0.90122 0.92647 0.82723 -0.00567 0.16050 0.26503 1.17441 0.81395 0.73662 0.66618 0.88202 0.82123 0.85297 -0.10101 -0.07175 0.23724 1.17443 0.81392 0.73764 0.69418 0.91376 0.79146 0.84530 -0.02045 -0.10463 0.23515 1.17436 0.81399 0.72977 0.69612 0.77794 0.91312 0.88048 -0.02975 -0.06818 0.23771 1.17421 0.81433 0.72506 0.69470 0.85745 0.92338 0.94201 0.11905 0.19461 0.23435 0.51413 0.26804 0.51417 0.26819 0.51005 0.20558 0.50664 0.28100 0.50776 0.25420 0.50776 0.25416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl O C C C C C C C C H H H H H H 0.042880 0.040611 0.000112 0.043044 -0.241232 0.521309 -0.248783 -0.355078 -0.313864 -0.011862 -0.080747 -0.125558 -0.679154 0.217824 0.217647 0.284364 0.212365 0.238040 0.238083 0.00000 -1.51618551e+00 -9.56457283e-01 -2.23117645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8538 -2.4311 -0.5671 4.5916 -97.1773 -104.6643 -103.4539 7.4040 1.4018 0.5523 4.5878 -2.8991 -1.6887 7.4040 1.4018 0.5523 -180.9693 -52.0558 -8.2637 -53.4313 -30.3221 -7.6597 -47.4812 -16.4458 -3.5984 -2.0200 -3409.0052 -2076.5682 -164.7382 76.1144 -111.1602 32.1072 -93.7579 -133.3166 -102.6991 -931.1067 -625.4624 -385.4632 -26.4996 -40.8626 8.0783 0 -2223.0470337 2.68E-9 2.411E-4 3.4109411,-2.1554442,-1.2554969,5.5046847,1.0422245,0.410638 C01 [X(C8H6Cl4O1)] -1.5161855 -0.9564573 -0.2231176 @ -0.000134799 0.000221185 -0.000001753 -0.000184043 -0.000171716 -0.000043797 0.000069548 -0.000133846 0.000004487 -0.000357104 -0.000089491 -0.000032019 0.000408617 -0.000184758 0.000039528 -0.000840935 0.000482509 -0.000023265 0.000329406 0.000082315 -0.000006160 0.000348808 -0.000422217 -0.000010245 -0.000091024 -0.000641043 -0.000062506 -0.000058915 0.000474217 0.000034596 -0.000131621 0.000572714 0.000048884 0.000494194 -0.000232276 0.000008280 0.000307359 -0.000173828 -0.000003173 -0.000120317 0.000009221 -0.000047011 -0.000070687 0.000023739 0.000049317 -0.000037188 0.000053781 0.000025050 0.000052700 0.000045379 0.000014870 0.000007479 0.000044039 0.000021627 0.000008521 0.000040075 -0.000016710 253.89699999999993 AuxInfo=1/0/N:13,7,9,11,6,12,8,10,3,4,1,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClClClClOC3CC3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s8;s3s9;s4s10s11;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000187165 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.89699999999993 0 1 AuxInfo=1/0/N:13,7,9,11,6,12,8,10,3,4,1,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClClClClOC3CC3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s8;s3s9;s4s10s11;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16849.inp" -scrdir="/scratch/" chk=000187165-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 000187165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 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 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| 0.000803 0.000232 0.007881 0.003126 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.197364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.2687134187 174 384 174 65 65 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 0 253.89699999999993 AuxInfo=1/0/N:13,7,9,11,6,12,8,10,3,4,1,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClClClClOC3CC3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s8;s3s9;s4s10s11;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.236953 0.000000 6.416600 5.587395 0.000000 5.594203 3.226116 3.261296 0.000000 2.921249 5.169162 5.236037 6.036973 0.000000 2.776102 4.114605 4.088132 4.651142 1.388263 0.000000 4.395552 6.531042 5.404761 6.922590 1.484686 2.465337 0.000000 1.798142 2.783672 4.619148 4.118923 2.391831 1.424534 3.754944 0.000000 4.093307 4.623625 2.759090 4.117736 2.478745 1.414303 2.891066 2.447818 0.000000 2.803050 1.800769 4.113912 2.803038 3.693082 2.457597 4.922383 1.410303 2.822860 0.000000 4.608365 4.093236 1.809236 2.799605 3.741970 2.442319 4.297147 2.810451 1.406454 2.430762 0.000000 4.125739 2.790810 2.804840 1.800224 4.237015 2.850921 5.157409 2.459105 2.457619 1.420000 1.409077 0.000000 4.921715 7.553687 6.928992 8.328574 2.413286 3.721007 1.525087 4.794389 4.384777 6.104576 5.784252 6.538138 0.000000 4.913482 6.768703 5.084957 6.853349 2.122193 2.747237 1.108801 4.078616 2.833186 5.101734 4.173662 5.156378 2.190718 0.000000 4.916680 6.770710 5.080539 6.853595 2.122818 2.747245 1.108769 4.080088 2.830599 5.102726 4.171477 5.156017 2.190400 1.805838 0.000000 4.964190 5.714710 2.847737 4.956305 2.770622 2.188236 2.579978 3.447840 1.091433 3.913958 2.157036 3.433220 4.096393 2.338525 2.333460 0.000000 6.015662 8.554722 7.347556 9.084480 3.385571 4.591345 2.165106 5.775625 5.017513 7.030530 6.420545 7.322506 1.105081 2.535745 2.535527 4.509399 0.000000 4.783493 7.565995 7.404286 8.582171 2.665479 3.987703 2.175652 4.891064 4.803877 6.235554 6.161603 6.794579 1.102731 3.106716 2.533521 4.639788 1.792185 0.000000 4.780022 7.564253 7.407694 8.582245 2.664914 3.987802 2.175715 4.889869 4.805659 6.234859 6.163372 6.795083 1.102729 2.534149 3.106525 4.642650 1.792206 1.789071 0.000000 C8H6Cl4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.89699999999993 AuxInfo=1/0/N:13,7,9,11,6,12,8,10,3,4,1,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19ClClClClOC3CC3C3C3C3C3CHHHHHH/rB:;;;;s5;s5;s1s6;s6;s2s8;s3s9;s4s10s11;s7;s7;s7;s9;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.5580333 0.3576936 0.2185884 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= 5671 NPrTT= 26852 LenC2= 4801 LenP2D= 15001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.05D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 165 165 165 165 165 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2222.87990053710 -2222.90714047407 -0.027239936978 -2222.99614457190 -0.089004097824 -2223.00867905185 -0.012534479958 -2223.04373264582 -0.035053593970 -2223.04646654531 -0.002733899489 -2223.04675271659 -0.000286171279 -2223.04678038174 -0.000027665143 -2223.04678380624 -0.000003424509 -2223.04678434473 -0.000000538485 -2223.04704799973 -0.000263654996 -2223.04704835825 -0.000000358526 -2223.04704834185 0.000000016400 -2223.04704836896 -0.000000027105 -2223.04704837094 -0.000000001980 -2223.04704837124 -0.000000000301 -2223.04704837127 -0.000000000031 -2223.04704837129 -0.000000000023 -2223.04704837 18 2.216064198077e+03 -7.633197124719e+03 2.009817164852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699309. IVT= 111784 IEndB= 111784 NGot= 939524096 MDV= 823504388 LenX= 823504388 LenY= 823473671 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= 15225 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118593523. 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= 15225 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= 1.18D-14 1.67D-09 XBig12= 3.41D+02 1.12D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.18D-14 1.67D-09 XBig12= 1.06D+02 2.86D+00. 57 vectors produced by pass 2 Test12= 1.18D-14 1.67D-09 XBig12= 7.89D-01 1.69D-01. 57 vectors produced by pass 3 Test12= 1.18D-14 1.67D-09 XBig12= 1.89D-03 5.79D-03. 49 vectors produced by pass 4 Test12= 1.18D-14 1.67D-09 XBig12= 4.71D-07 7.90D-05. 17 vectors produced by pass 5 Test12= 1.18D-14 1.67D-09 XBig12= 1.17D-10 1.44D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.67D-09 XBig12= 1.49D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.581 3.523 157.659 -0.009 0.004 56.234 318.276 18.149 301.450 -0.032 0.006 82.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.100S 2017-10-12T18:25:08.000+02:00 -100.72584 -100.72562 -100.72432 -100.72119 -18.82036 -10.00758 -10.00357 -9.99951 -9.99720 -9.99353 -9.97984 -9.94675 -9.90917 -9.20468 -9.20452 -9.20313 -9.19995 -7.03123 -7.03077 -7.02969 -7.02648 -7.01659 -7.01641 -7.01581 -7.01562 -7.01492 -7.01418 -7.01191 -7.01086 -1.00001 -0.86507 -0.82426 -0.80449 -0.78159 -0.76705 -0.72445 -0.68982 -0.67153 -0.60662 -0.56820 -0.55871 -0.50484 -0.49005 -0.45899 -0.45336 -0.42954 -0.41576 -0.40679 -0.39183 -0.38576 -0.36846 -0.36091 -0.36080 -0.34325 -0.32857 -0.31382 -0.30218 -0.30149 -0.29612 -0.29424 -0.28044 -0.27046 -0.26407 -0.23694 -0.21711 -0.08516 -0.07444 -0.06296 -0.03159 0.00098 0.00798 0.03913 0.06596 0.07080 0.08003 0.13228 0.14253 0.14433 0.15662 0.16800 0.18054 0.18195 0.20571 0.22218 0.23469 0.24138 0.25388 0.27047 0.27278 0.28804 0.31153 0.32258 0.32910 0.33529 0.34875 0.34912 0.35758 0.36280 0.37401 0.38754 0.38947 0.42367 0.42458 0.44765 0.47444 0.49155 0.50959 0.51555 0.51941 0.54119 0.59072 0.60365 0.62333 0.62541 0.64270 0.66333 0.67246 0.69842 0.71909 0.72398 0.72681 0.75625 0.77169 0.80752 0.81644 0.84634 0.86545 0.90432 0.91338 0.93525 0.94514 0.97650 1.00745 1.05339 1.05569 1.06055 1.06394 1.09758 1.14027 1.15458 1.22298 1.24587 1.26395 1.35942 1.76360 5.82083 5.82777 5.85250 5.85954 5.86379 5.87244 5.88756 5.88950 5.90127 5.91060 5.92073 5.98414 8.64829 8.81627 8.88902 8.94277 22.19623 22.47659 22.49743 22.53206 22.60925 22.61949 22.65076 22.75404 41.53456 217.53115 217.72269 217.80503 217.85841 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 Cl Cl O C C C C C C C C H H H H H H 0.042970 0.040644 0.000107 0.043061 -0.241236 0.521403 -0.248875 -0.355214 -0.313838 -0.012101 -0.080744 -0.125383 -0.679097 0.217846 0.217662 0.284337 0.212359 0.238027 0.238073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl O C C C C C C C C 0.042970 0.040644 0.000107 0.043061 -0.241236 0.521403 0.186633 -0.355214 -0.029502 -0.012101 -0.080744 -0.125383 0.009362 0.00000 1.46162719e+00 -1.06179790e+00 2.02077518e-03 1.81581231e+02 3.52341254e+00 1.57658762e+02 -9.42688807e-03 4.19755548e-03 5.62341088e+01 0.0006 0.0022 0.0026 3.1823 5.5377 7.6224 46.2504 77.3409 86.3394 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 46.2477 77.3402 86.3369 106.8410 107.0903 172.3424 189.3196 197.5846 208.2269 234.1377 261.9919 283.2114 298.5621 320.0191 339.8489 344.7405 486.1788 524.3034 538.8228 597.6825 617.4606 691.1457 722.1846 775.1123 818.8056 834.9736 843.2610 949.3209 1028.4112 1053.2722 1115.2719 1133.9229 1169.4658 1244.2848 1265.6811 1327.7874 1354.8847 1375.2704 1401.1282 1419.3366 1459.9698 1476.3020 1486.9190 1541.7998 1577.3737 2965.0438 3002.0270 3027.1971 3099.0796 3113.8345 3187.5340 5.8661 23.1549 7.0957 1.7727 3.8419 8.0727 19.3945 23.9532 34.4543 1.2634 5.9457 6.0017 4.8204 21.1416 19.8877 11.6884 6.7518 4.7267 9.4069 7.7406 11.1880 7.5003 3.9974 8.5805 1.2992 4.6997 1.3664 5.1576 3.0634 7.9177 2.1947 1.4338 1.7915 5.8310 1.1390 8.6799 2.5337 2.2029 1.3002 3.3736 1.0390 1.0655 1.0882 9.2402 8.0553 1.0554 1.0365 1.1082 1.0988 1.1017 1.0917 0.0074 0.0816 0.0312 0.0119 0.0260 0.1413 0.4096 0.5510 0.8802 0.0408 0.2405 0.2836 0.2532 1.2757 1.3533 0.8184 0.9403 0.7655 1.6091 1.6292 2.5132 2.1109 1.2283 3.0373 0.5132 1.9305 0.5725 2.7386 1.9089 5.1753 1.6084 1.0862 1.4435 5.3190 1.0750 9.0162 2.7404 2.4548 1.5038 4.0042 1.3048 1.3682 1.4175 12.9415 11.8087 5.4665 5.5035 5.9835 6.2175 6.2936 6.5353 0.5934 0.2469 0.0146 3.0020 1.0391 0.1219 0.2617 0.1063 0.0022 0.9874 1.4684 3.0817 0.5317 1.1880 1.1541 1.0305 0.5155 2.3258 11.9723 3.2710 0.2866 77.7423 0.9913 23.2259 26.6806 17.4385 8.5959 48.8140 61.0250 101.8549 5.1107 5.6905 67.0702 80.7582 0.0235 163.5716 44.9889 6.4391 82.1968 141.9780 13.1276 10.7900 6.6823 32.8257 94.1037 31.5128 19.1561 29.4220 22.0442 28.7176 0.7623 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.36 -0.16 0.04 0.09 0.16 -0.04 0.09 0.00 0.00 -0.18 0.00 0.00 0.53 0.17 -0.04 0.38 -0.17 0.04 0.38 0.00 0.00 -0.27 0.00 0.00 0.53 0.00 0.00 0.21 0.00 0.00 -0.48 0.00 0.00 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