Gaussian 09 GINC-KIMIK2021 CBGUSER 000055099 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2138 0 1 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10,11)/rA:14ClClClClClClClCCCCHHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20554.inp" -scrdir="/scratch/" chk=000055099.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 000055099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 35 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 8 9 11 11 11 8 8 9 9 10 10 10 9 10 11 12 13 14 1.8428 1.8429 1.8088 1.8089 1.8034 1.8316 1.8036 1.5904 1.5843 1.5444 1.0948 1.0981 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 9 3 3 3 4 4 8 5 5 5 6 6 7 9 9 9 12 12 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 9 10 9 10 10 4 8 11 8 11 11 6 7 8 7 8 8 12 13 14 13 14 14 104.0336 107.7301 107.6764 107.7334 107.6782 120.774 105.8834 112.6192 105.4285 112.6278 105.4198 114.1434 104.6839 106.7824 114.0515 104.6887 111.7224 114.0581 112.3879 111.2807 112.3899 106.3873 107.6183 106.3956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 4 11 3 4 11 3 4 11 5 6 7 5 6 7 5 6 7 12 13 14 12 13 14 12 13 14 64.3235 -176.0143 -55.8479 176.0098 -64.328 55.8384 -59.8306 59.8317 179.9981 -64.1758 54.2887 172.764 -175.8109 -57.3464 61.1289 60.0035 178.468 -63.0567 -63.3262 55.8763 175.0907 -175.0809 -55.8784 63.336 60.7942 179.9967 -60.7889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 21969 LenC2= 4189 LenP2D= 11935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.18D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00238 0.01549 0.04647 0.05456 0.05825 0.06165 0.06665 0.07039 0.08658 0.09320 0.12836 0.15064 0.15977 0.16019 0.16179 0.16804 0.20759 0.21056 0.23183 0.23367 0.23834 0.24538 0.24869 0.25287 0.25409 0.25638 0.25971 0.26049 0.28066 0.33852 0.34125 0.34214 0.36785 0.39153 0.59817 RFO step: Lambda=-6.97754608D-06. 1 2 3 0.00314464 0.00000488 0.00000000 0.00000388 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.55661 3.55666 3.56267 3.56173 3.49836 3.54171 3.49968 3.00006 2.99863 2.89863 2.08072 2.08048 2.08053 1.87331 1.84929 1.85616 1.85112 1.85602 2.16244 1.86424 1.94513 1.85715 1.94596 1.85798 1.98608 1.86356 1.89006 1.96682 1.86185 1.90766 1.96813 1.93241 1.88345 1.93266 1.90153 1.91171 1.90138 1.09592 -3.10586 -1.00412 3.08344 -1.11834 0.98340 -1.05111 1.03029 3.13203 -1.07762 0.99140 3.05909 -3.07039 -1.00138 1.06631 1.06635 3.13536 -1.08013 -1.09178 0.98784 3.06743 -3.07558 -0.99597 1.08362 1.05709 3.13671 -1.06689 0.00034 0.00021 -0.00002 -0.00010 0.00006 0.00015 -0.00003 -0.00030 0.00000 0.00026 0.00005 0.00005 0.00003 -0.00007 0.00024 0.00050 0.00034 0.00026 -0.00118 0.00011 -0.00025 0.00000 -0.00038 0.00008 0.00046 0.00010 0.00030 -0.00045 0.00009 0.00066 -0.00064 0.00010 0.00001 0.00016 -0.00007 -0.00012 -0.00008 0.00012 -0.00016 -0.00002 0.00030 0.00002 0.00016 0.00009 -0.00020 -0.00005 -0.00014 0.00015 0.00030 -0.00041 -0.00012 0.00003 -0.00022 0.00006 0.00022 0.00007 0.00005 0.00004 -0.00009 -0.00011 -0.00012 0.00004 0.00002 0.00002 -0.00021 -0.00075 0.00011 0.00004 0.00008 0.00048 0.00015 0.00037 0.00040 0.00003 -0.00004 0.00009 -0.00005 0.00040 0.00053 0.00106 -0.00055 -0.00025 -0.00102 -0.00025 -0.00063 0.00124 -0.00153 0.00123 0.00008 0.00014 -0.00032 0.00022 -0.00022 0.00045 -0.00028 -0.00067 -0.00048 -0.00056 0.00057 0.00060 0.00056 0.00298 0.00122 0.00176 0.00343 0.00167 0.00221 0.00173 -0.00003 0.00051 -0.00099 -0.00037 -0.00052 -0.00181 -0.00119 -0.00134 0.00002 0.00065 0.00050 -0.00145 -0.00143 -0.00137 -0.00229 -0.00228 -0.00221 -0.00129 -0.00128 -0.00122 0.00128 0.00154 -0.00035 -0.00050 0.00010 -0.00021 -0.00027 -0.00057 0.00000 0.00055 0.00016 -0.00001 0.00019 0.00056 0.00033 0.00012 0.00031 -0.00010 -0.00102 0.00054 0.00103 -0.00161 0.00093 -0.00179 0.00069 0.00061 -0.00001 -0.00101 0.00085 0.00136 -0.00161 0.00154 0.00070 0.00150 -0.00126 -0.00129 -0.00125 -0.00009 0.00191 0.00075 0.00083 0.00283 0.00167 0.00020 0.00220 0.00105 -0.00148 -0.00043 0.00054 -0.00214 -0.00109 -0.00011 -0.00169 -0.00064 0.00034 0.00049 0.00027 0.00006 0.00140 0.00119 0.00097 0.00107 0.00086 0.00064 0.00107 0.00079 -0.00024 -0.00046 0.00019 0.00027 -0.00011 -0.00020 0.00040 0.00057 0.00012 0.00008 0.00014 0.00097 0.00086 0.00118 -0.00024 -0.00035 -0.00204 0.00030 0.00040 -0.00037 -0.00060 -0.00056 0.00078 0.00076 -0.00033 -0.00078 0.00064 0.00181 -0.00189 0.00087 0.00022 0.00094 -0.00069 -0.00069 -0.00069 0.00289 0.00313 0.00251 0.00425 0.00450 0.00388 0.00193 0.00217 0.00155 -0.00247 -0.00080 0.00002 -0.00395 -0.00228 -0.00146 -0.00166 0.00001 0.00083 -0.00096 -0.00116 -0.00132 -0.00089 -0.00109 -0.00124 -0.00022 -0.00042 -0.00058 3.55768 3.55746 3.56244 3.56127 3.49855 3.54198 3.49957 2.99986 2.99904 2.89920 2.08084 2.08056 2.08067 1.87428 1.85016 1.85734 1.85088 1.85567 2.16040 1.86454 1.94553 1.85679 1.94535 1.85742 1.98685 1.86432 1.88974 1.96603 1.86248 1.90947 1.96624 1.93328 1.88367 1.93360 1.90084 1.91102 1.90069 1.09881 -3.10273 -1.00161 3.08769 -1.11384 0.98728 -1.04919 1.03246 3.13358 -1.08009 0.99059 3.05911 -3.07434 -1.00366 1.06486 1.06469 3.13537 -1.07930 -1.09274 0.98668 3.06611 -3.07647 -0.99705 1.08238 1.05687 3.13629 -1.06747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001184 0.000268 0.009545 0.003146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.395865e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 8 8 9 11 11 11 8 8 9 9 10 10 10 9 10 11 12 13 14 1.8821 1.8821 1.8853 1.8848 1.8513 1.8742 1.852 1.5876 1.5868 1.5339 1.1011 1.1009 1.101 -DE/DX = 0.0003|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 1 1 1 2 2 9 3 3 3 4 4 8 5 5 5 6 6 7 9 9 9 12 12 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 2 9 10 9 10 10 4 8 11 8 11 11 6 7 8 7 8 8 12 13 14 13 14 14 107.3327 105.9567 106.3502 106.0611 106.3421 123.8987 106.813 111.4477 106.407 111.495 106.4544 113.7938 106.7739 108.2927 112.6902 106.676 109.3008 112.7657 110.7191 107.9139 110.7333 108.9494 109.5329 108.941 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 4 11 3 4 11 3 4 11 5 6 7 5 6 7 5 6 7 12 13 14 12 13 14 12 13 62.7917 -177.9526 -57.5319 176.668 -64.0762 56.3444 -60.2244 59.0314 179.4521 -61.7428 56.8028 175.2731 -175.9207 -57.375 61.0953 61.0972 179.6428 -61.8868 -62.5543 56.5991 175.7505 -176.218 -57.0646 62.0868 60.5668 179.7202 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2138 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10,11)/rA:14ClClClClClClClCCCCHHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 2.905004 0.000000 3.381713 4.452400 0.000000 4.452444 3.382104 2.887003 0.000000 3.400533 4.455456 3.182409 4.285391 0.000000 3.233048 3.273659 5.105652 5.131568 2.877767 0.000000 4.452131 3.360431 4.342185 3.221680 2.895416 2.877971 0.000000 1.842797 1.842861 2.830893 2.831087 2.844528 2.830668 2.844754 0.000000 2.776736 2.776848 1.808816 1.808878 3.484991 4.344194 3.515337 1.590388 0.000000 2.771097 2.771182 3.456274 3.456517 1.803420 1.831570 1.803560 1.584321 2.760038 0.000000 3.167998 3.168006 2.672685 2.672584 4.893788 5.440624 4.912695 2.631288 1.544376 4.107675 0.000000 2.757195 3.568655 2.906254 3.680684 5.056490 5.558636 5.548441 2.918721 2.207149 4.427189 1.094760 0.000000 4.159330 4.159413 2.821670 2.821532 5.537189 6.414967 5.567416 3.584505 2.195854 4.942336 1.098059 1.755714 0.000000 3.568639 2.757183 3.680698 2.906196 5.532452 5.573032 5.059283 2.918677 2.207116 4.427142 1.094685 1.767002 1.755750 0.000000 0.5596312 0.4104749 0.4038515 -100.72528 -100.72500 -10.10562 -10.09103 -10.06686 -9.92571 -9.22052 -9.22049 -9.21812 -9.21808 -9.21180 -9.20574 -9.20549 -7.04737 -7.04736 -7.04506 -7.04505 -7.03884 -7.03217 -7.03194 -7.03194 -7.03193 -7.03174 -7.03172 -7.02928 -7.02925 -7.02919 -7.02918 -7.02310 -7.02289 -7.01727 -7.01703 -7.01689 -7.01663 -0.91950 -0.87636 -0.84203 -0.79767 -0.77958 -0.77860 -0.76989 -0.69602 -0.67655 -0.59930 -0.53287 -0.48873 -0.47686 -0.47680 -0.44755 -0.43249 -0.41530 -0.41121 -0.37611 -0.36836 -0.33346 -0.33270 -0.32549 -0.31922 -0.31067 -0.31033 -0.30677 -0.29912 -0.29078 -0.28892 -0.27425 -0.26981 -0.26448 -0.26350 -0.10097 -0.09942 -0.08247 -0.05986 -0.04161 -0.03212 0.01515 0.05642 0.09232 0.12285 0.13149 0.16241 0.16841 0.24532 0.24560 0.26991 0.28716 0.30863 0.32616 0.34075 0.35682 0.37524 0.38239 0.40219 0.44729 0.49904 0.52997 0.53758 0.57169 0.57765 0.57957 0.59188 0.61006 0.61521 0.63207 0.64373 0.65763 0.65889 0.66446 0.67139 0.71164 0.73841 0.74655 0.75534 0.78796 0.81868 0.82866 0.83328 0.87978 0.88353 0.91137 0.91827 0.99381 1.03335 1.05759 1.08170 1.08919 1.10540 1.12972 1.21217 5.79563 5.81530 5.81604 5.82723 5.82958 5.83751 5.85009 5.85442 5.86200 5.86924 5.87697 5.88083 5.88738 5.89050 5.89703 5.92040 5.92695 5.95004 5.95181 5.97220 5.98001 8.44881 8.62328 8.65034 8.72451 8.75159 8.80432 8.82319 22.35253 22.47798 22.51065 22.58644 217.30610 217.49874 217.53512 217.61910 217.64539 217.69308 217.72642 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 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-0.35514 0.18676 -0.20420 0.14943 0.13498 0.38608 -0.04210 0.28520 0.11254 -0.52604 0.03612 0.56798 -0.19267 0.22512 0.44604 0.07519 0.07740 0.03478 0.38809 0.10614 -0.18677 0.05400 0.19415 0.07845 -0.02739 -0.10774 -0.02926 0.08653 0.01782 0.17621 -0.38061 0.08710 -0.62584 -0.55723 -0.20188 0.48878 -0.35072 -0.98057 0.90134 1.04452 -0.39286 0.77907 1.20992 -0.31713 1.80238 -0.48783 0.00271 -0.04942 -0.01161 0.04938 -0.04316 0.01075 -0.01189 -0.02969 -0.04764 -0.02932 0.01899 0.05160 -0.02454 -0.03160 -0.03186 -0.00715 0.14971 0.13370 -0.00462 0.04131 0.10228 -0.09451 0.10833 0.07713 -0.06122 -0.07762 0.08519 -0.03318 -0.03222 0.02394 0.05978 -0.15841 -0.01936 0.01923 0.01514 -0.00907 -0.01885 0.01824 -0.00662 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74387 1.22396 0.97496 1.01082 1.09479 0.91522 1.80351 1.79379 1.78957 0.22678 0.22814 0.22850 0.93840 0.80899 0.75490 0.92382 0.76069 0.62435 0.74387 1.22396 0.97496 1.01082 1.09476 0.91518 1.80347 1.79376 1.78965 0.22678 0.22814 0.22849 0.93791 0.80852 0.75590 0.92385 0.75934 0.62604 0.74386 1.22398 0.97473 1.01081 1.09051 0.91803 1.80281 1.79544 1.78946 0.22704 0.22787 0.22841 0.92748 0.83147 0.75459 0.92307 0.78407 0.62412 0.74386 1.22398 0.97472 1.01083 1.09054 0.91800 1.80276 1.79551 1.78942 0.22704 0.22787 0.22841 0.92698 0.83238 0.75409 0.92342 0.78536 0.62307 0.74388 1.22395 0.97507 1.01052 1.09793 0.90027 1.80327 1.79453 1.78931 0.22681 0.22781 0.22831 0.93549 0.82128 0.75387 0.91396 0.74013 0.61127 0.74388 1.22395 0.97502 1.01082 1.09541 0.89906 1.78654 1.79657 1.80384 0.22887 0.22767 0.22692 0.71529 0.84660 0.94134 0.60858 0.75499 0.92059 0.74388 1.22395 0.97506 1.01055 1.09789 0.90015 1.80307 1.79563 1.78841 0.22683 0.22769 0.22841 0.93295 0.83562 0.74206 0.91201 0.76147 0.59150 1.17479 0.81373 0.71390 0.79100 0.88352 0.78235 0.74298 0.04572 0.13920 0.16836 1.17467 0.81377 0.71602 0.82511 0.88679 0.82438 0.74770 0.16145 0.13928 0.11309 1.17473 0.81370 0.70025 0.98865 0.83369 0.80672 0.79345 0.21249 0.18626 0.20388 1.17422 0.81429 0.72373 0.65721 0.85454 0.90196 0.96181 0.12453 0.12956 0.21909 0.50732 0.23856 0.50548 0.22298 0.50734 0.23861 -1.7214 1.0601 -0.0026 2.0216 -109.4889 -112.3809 -112.1453 -3.1212 0.0002 0.0041 1.8494 -1.0425 -0.8069 -3.1212 0.0002 0.0041 -58.4777 14.8267 0.2498 -13.9823 14.6797 -0.0289 -12.4475 2.9923 -0.2207 -0.1183 -1864.5905 -1114.6645 -1013.6651 -33.0447 -0.5093 -34.9211 0.7851 0.8268 -0.3713 -499.7050 -497.0243 -326.8093 -0.6653 -0.2719 -15.8397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2138 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10,11)/rA:14ClClClClClClClCCCCHHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.032353 0.000000 3.355322 4.529198 0.000000 4.528587 3.377453 3.026935 0.000000 3.357257 4.510495 3.242371 4.406947 0.000000 3.221564 3.229685 5.200329 5.202575 2.990375 0.000000 4.511328 3.350003 4.446125 3.241535 3.001506 2.989035 0.000000 1.882077 1.882106 2.874622 2.874995 2.865560 2.827810 2.867406 0.000000 2.775859 2.777768 1.885285 1.884787 3.553986 4.368691 3.563810 1.587563 0.000000 2.782376 2.782254 3.537815 3.526881 1.851253 1.874190 1.851952 1.586807 2.801484 0.000000 3.152248 3.140790 2.746042 2.746458 4.937805 5.395802 4.936362 2.614969 1.533888 4.118047 0.000000 2.688552 3.543851 2.940428 3.752519 5.048178 5.462750 5.549715 2.876485 2.181790 4.399118 1.101072 0.000000 4.123294 4.120035 2.840153 2.845433 5.555822 6.368913 5.561761 3.544884 2.145634 4.932334 1.100943 1.792129 0.000000 3.572392 2.680536 3.752041 2.936740 5.549893 5.469697 5.032002 2.881107 2.181893 4.397634 1.100971 1.798645 1.791954 0.000000 0.5377337 0.4018924 0.3954673 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= 166 166 166 166 166 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 21969 LenC2= 4182 LenP2D= 11889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.47D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3373.61788919889 -3373.60941189310 0.008477305790 -3373.65273610748 -0.043324214378 -3373.68252134387 -0.029785236385 -3373.78632559907 -0.103804255199 -3373.78686810945 -0.000542510387 -3373.78718704759 -0.000318938132 -3373.78721495004 -0.000027902452 -3373.78758867636 -0.000373726327 -3373.78758855948 0.000000116879 -3373.78758867138 -0.000000111896 -3373.78758912408 -0.000000452696 -3373.78758915302 -0.000000028946 -3373.78758915351 -0.000000000484 -3373.78758915355 -0.000000000048 -3373.78758915353 0.000000000025 -3373.78758915 16 3.364571128741e+03 -1.118340951083e+04 2.858154914305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383047. IVT= 109394 IEndB= 109394 NGot= 939524096 MDV= 828729822 LenX= 828729822 LenY= 828699797 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.77242943e-01 4.17071619e-01 -1.00894814e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 17 17 6 6 6 6 1 1 1 -0.000517629 0.002194615 -0.016307385 0.000082296 0.002573520 0.015936943 -0.001180131 -0.014381824 -0.028384210 0.000056778 -0.014597680 0.028328280 -0.003875538 -0.012978421 -0.022370355 0.011463932 0.020856535 -0.000215557 -0.004132686 -0.011923143 0.023209103 -0.000867786 -0.007294814 0.000049324 -0.009271877 0.025266454 -0.000077079 -0.001735946 0.005121384 -0.000159916 0.000103172 0.009370961 -0.000078562 0.003973354 0.001871611 -0.005255286 0.001940583 -0.008003261 0.000024629 0.003961479 0.001924063 0.005300070 0.028384210 0.011512952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3373.79948479555 -3373.79952905183 -0.000044256282 -3373.79951946995 0.000009581881 -3373.79953419847 -0.000014728515 -3373.79953430249 -0.000000104021 -3373.79953434280 -0.000000040318 -3373.79953434396 -0.000000001156 -3373.79953434411 -0.000000000146 -3373.79953434411 -0.000000000002 -3373.79953434 9 3.363989992189e+03 -1.113632208266e+04 2.835028143370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383047. IVT= 109394 IEndB= 109394 NGot= 939524096 MDV= 828729822 LenX= 828729822 LenY= 828699797 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742361 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20.498325 20.498519 20.497696 20.497698 20.497958 20.497954 1.971341 2.281799 2.651304 2.977565 3.163319 3.254461 3.233903 2.255383 2.344034 2.054975 2.351858 1.762720 2.001175 1.756406 1.802223 1.979586 1.991752 1.620441 1.317685 1.783967 2.239488 2.223746 2.253576 2.368988 2.342109 2.391696 2.373932 2.461926 2.508219 2.500435 2.684022 2.638456 2.647684 2.736159 2.841085 2.694408 3.123036 2.816855 2.575738 2.682036 2.502852 2.261359 1.464416 1.734058 1.575585 1.224955 1.168101 1.439861 1.479239 1.597925 2.190458 2.212059 2.381491 2.743297 2.054973 2.211029 2.331855 2.018892 2.056629 2.836070 3.002533 3.374425 3.019119 3.174537 3.265897 3.340497 3.206590 3.079771 2.997942 2.877715 2.988924 3.142063 3.303436 3.162690 2.857965 3.282529 3.245501 3.432222 3.427111 3.322118 3.420010 3.103277 3.240804 3.675639 3.504062 3.730264 3.314234 3.798802 3.669794 3.932280 3.316929 3.203940 2.927739 3.371733 16.533624 16.529488 16.540550 16.527705 16.529523 16.521093 16.540349 16.532181 16.524273 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217.60047 217.61968 217.64647 217.66572 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74236 -100.74223 -100.74043 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10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74388 1.22395 0.97505 1.01088 1.09632 0.91728 1.80360 1.79499 1.78780 0.22691 0.22815 0.22880 0.93797 0.82274 0.73023 0.93189 0.79141 0.62063 0.74388 1.22395 0.97505 1.01087 1.09633 0.91738 1.80360 1.79446 1.78833 0.22691 0.22820 0.22874 0.93799 0.81582 0.73719 0.93199 0.78204 0.63048 0.74387 1.22397 0.97489 1.01101 1.09256 0.92092 1.80275 1.79556 1.78838 0.22727 0.22812 0.22881 0.92400 0.82970 0.73671 0.93995 0.80913 0.64935 0.74387 1.22397 0.97489 1.01100 1.09261 0.92102 1.80280 1.79558 1.78830 0.22726 0.22812 0.22882 0.92475 0.83004 0.73573 0.94077 0.80980 0.64791 0.74389 1.22394 0.97521 1.01062 1.10063 0.90531 1.80321 1.79490 1.78817 0.22693 0.22791 0.22859 0.93315 0.82433 0.73665 0.92552 0.76314 0.62406 0.74389 1.22394 0.97511 1.01096 1.09764 0.90423 1.78848 1.79413 1.80367 0.22881 0.22808 0.22702 0.73842 0.81297 0.93807 0.66323 0.73518 0.92630 0.74389 1.22394 0.97521 1.01063 1.10058 0.90525 1.80317 1.79563 1.78747 0.22694 0.22784 0.22867 0.93256 0.83385 0.72753 0.92512 0.77714 0.61091 1.17488 0.81371 0.72135 0.77844 0.88126 0.76501 0.72541 0.01505 0.14049 0.17883 1.17484 0.81372 0.72171 0.83301 0.87662 0.80004 0.70883 0.12097 0.12335 0.15291 1.17488 0.81368 0.70564 0.98879 0.81640 0.78076 0.76687 0.17392 0.17359 0.20475 1.17423 0.81429 0.72611 0.66284 0.85967 0.89456 0.96048 0.12371 0.12099 0.20283 0.50334 0.24503 0.50418 0.22737 0.50338 0.24478 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl Cl C C C C H H H 0.127521 0.126790 0.073055 0.072770 0.163835 0.159893 0.163660 -0.194440 -0.325999 -0.599284 -0.539712 0.251621 0.268450 0.251838 0.00000 -6.44531058e-01 4.81703688e-01 2.04196763e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6382 1.2244 0.0052 2.0452 -109.9712 -112.5825 -111.9065 -3.3290 -0.0174 0.0181 1.5155 -1.0957 -0.4198 -3.3290 -0.0174 0.0181 -52.8373 17.6536 0.7519 -11.6296 16.2361 0.2062 -10.6817 3.6559 0.1549 -0.0464 -1883.1463 -1122.8657 -1087.8317 -43.4575 -1.2853 -47.0200 1.3484 -0.4401 -0.2053 -500.8597 -511.8947 -339.9844 -0.0427 -0.5165 -20.8810 0 -3373.7995343 8.252E-9 1.375E-4 1.1267515,-0.814652,-0.3120994,-2.4750362,-0.0129204,0.013465 C01 [X(C4H3Cl7)] -0.6445311 0.4817037 0.002042 @ -0.000096109 0.000196470 -0.000283154 0.000014549 -0.000009526 0.000263850 0.000159389 -0.000052044 0.000036243 0.000232604 0.000078423 -0.000024027 -0.000245896 -0.000118647 -0.000016259 0.000212599 -0.000012135 0.000021688 -0.000270139 0.000020970 0.000005638 -0.000261203 -0.000106288 -0.000071425 0.000210488 -0.000208414 0.000023871 0.000291399 0.000119847 0.000072510 0.000003635 -0.000044507 0.000001857 -0.000075724 0.000071219 -0.000008141 -0.000060158 -0.000000425 -0.000014876 -0.000115432 0.000065057 -0.000007774 296.2138 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10,11)/rA:14ClClClClClClClCCCCHHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000055099 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H3Cl7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2138 0 1 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10,11)/rA:14ClClClClClClClCCCCHHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12163.inp" -scrdir="/scratch/" chk=000055099-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 000055099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 35 35 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000155 0.020827 0.011459 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.507133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.5043489174 172 360 172 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2138 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10,11)/rA:14ClClClClClClClCCCCHHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.000000 3.032353 0.000000 3.355322 4.529198 0.000000 4.528587 3.377453 3.026935 0.000000 3.357257 4.510496 3.242370 4.406947 0.000000 3.221564 3.229685 5.200329 5.202575 2.990376 0.000000 4.511328 3.350004 4.446125 3.241535 3.001506 2.989035 0.000000 1.882077 1.882106 2.874622 2.874996 2.865560 2.827810 2.867406 0.000000 2.775860 2.777768 1.885285 1.884787 3.553986 4.368691 3.563810 1.587563 0.000000 2.782376 2.782254 3.537815 3.526881 1.851254 1.874190 1.851953 1.586807 2.801484 0.000000 3.152249 3.140789 2.746043 2.746458 4.937805 5.395802 4.936362 2.614969 1.533888 4.118047 0.000000 2.688552 3.543850 2.940428 3.752519 5.048178 5.462751 5.549715 2.876485 2.181790 4.399118 1.101072 0.000000 4.123294 4.120035 2.840153 2.845434 5.555822 6.368913 5.561761 3.544884 2.145634 4.932334 1.100942 1.792128 0.000000 3.572392 2.680535 3.752041 2.936740 5.549893 5.469697 5.032002 2.881107 2.181893 4.397633 1.100970 1.798644 1.791954 0.000000 C4H3Cl7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2138 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10,11)/rA:14ClClClClClClClCCCCHHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;; 0.5377336 0.4018924 0.3954672 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= 5050 NPrTT= 21969 LenC2= 4182 LenP2D= 11889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.47D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -3373.62641074961 -3373.59798348622 0.028427263391 -3373.64602148066 -0.048037994441 -3373.69079896324 -0.044777482580 -3373.79830744229 -0.107508479048 -3373.79888952610 -0.000582083811 -3373.79944918644 -0.000559660344 -3373.79948417165 -0.000034985205 -3373.79956096223 -0.000076790582 -3373.79956028422 0.000000678006 -3373.79956105870 -0.000000774477 -3373.79956153834 -0.000000479639 -3373.79956158624 -0.000000047904 -3373.79956158664 -0.000000000399 -3373.79956158667 -0.000000000028 -3373.79956158672 -0.000000000052 -3373.79956159 16 3.363990001895e+03 -1.113632177105e+04 2.835027858647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383319. IVT= 109666 IEndB= 109666 NGot= 939524096 MDV= 828729550 LenX= 828729550 LenY= 828699525 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113278332. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.61D-14 2.22D-09 XBig12= 2.50D+02 4.48D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.61D-14 2.22D-09 XBig12= 4.43D+01 1.14D+00. 42 vectors produced by pass 2 Test12= 1.61D-14 2.22D-09 XBig12= 8.39D-01 1.19D-01. 42 vectors produced by pass 3 Test12= 1.61D-14 2.22D-09 XBig12= 2.52D-03 5.00D-03. 40 vectors produced by pass 4 Test12= 1.61D-14 2.22D-09 XBig12= 3.74D-06 2.56D-04. 14 vectors produced by pass 5 Test12= 1.61D-14 2.22D-09 XBig12= 6.54D-10 3.70D-06. 3 vectors produced by pass 6 Test12= 1.61D-14 2.22D-09 XBig12= 1.28D-13 4.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.85D-15 Solved reduced A of dimension 225 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.383 0.196 125.036 -8.644 0.903 104.751 142.287 0.715 283.264 -33.540 3.901 197.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT490.600S 2017-05-19T08:05:52.000+02:00 -100.74239 -100.74224 -100.74046 -100.74027 -100.73468 -100.72476 -100.72454 -10.11271 -10.09610 -10.07412 -9.93063 -9.22109 -9.22094 -9.21926 -9.21908 -9.21336 -9.20363 -9.20342 -7.04804 -7.04790 -7.04643 -7.04625 -7.04058 -7.03262 -7.03248 -7.03244 -7.03228 -7.03058 -7.03053 -7.03039 -7.03034 -7.03030 -7.03010 -7.02475 -7.02464 -7.01538 -7.01516 -7.01503 -7.01482 -0.90357 -0.85596 -0.82215 -0.79283 -0.77537 -0.77440 -0.76143 -0.70176 -0.67779 -0.60141 -0.52818 -0.48250 -0.47390 -0.46818 -0.44428 -0.42487 -0.40762 -0.40609 -0.37748 -0.36555 -0.33062 -0.33040 -0.32245 -0.31324 -0.31277 -0.31054 -0.30198 -0.30036 -0.28997 -0.28992 -0.27721 -0.27187 -0.26781 -0.26599 -0.11781 -0.11472 -0.10596 -0.08428 -0.06254 -0.04832 -0.00151 0.04912 0.09260 0.12006 0.12538 0.15665 0.16306 0.24145 0.24246 0.26525 0.28308 0.31519 0.32888 0.34355 0.36142 0.37066 0.38180 0.40131 0.44087 0.49365 0.52887 0.53064 0.56567 0.57491 0.58234 0.59237 0.60070 0.61833 0.63229 0.63971 0.65440 0.65792 0.67001 0.67228 0.71182 0.73960 0.74431 0.75586 0.78084 0.81332 0.82970 0.83285 0.87389 0.88610 0.90846 0.92689 0.98076 1.02616 1.02817 1.05278 1.06029 1.10273 1.13045 1.19360 5.79385 5.81262 5.81322 5.82230 5.82455 5.83696 5.83808 5.85469 5.85878 5.86559 5.86829 5.88730 5.89010 5.89609 5.91585 5.91911 5.92658 5.95174 5.95406 5.96902 5.97582 8.44293 8.61297 8.64615 8.70957 8.73544 8.76781 8.77282 22.33985 22.45952 22.49767 22.58247 217.29862 217.48123 217.52596 217.60047 217.61967 217.64648 217.66571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl Cl Cl C C C C H H H 0.127524 0.126797 0.073050 0.072792 0.163823 0.159803 0.163636 -0.194590 -0.325889 -0.599053 -0.539876 0.251644 0.268481 0.251857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl Cl Cl C C C C 0.127524 0.126797 0.073050 0.072792 0.163823 0.159803 0.163636 -0.194590 -0.325889 -0.599053 0.232105 0.00000 5.71958075e-01 -1.95595953e-02 5.65436091e-01 9.63831287e+01 1.96099473e-01 1.25036228e+02 -8.64433728e+00 9.03491929e-01 1.04750798e+02 -12.3197 -4.9818 -1.7241 -0.0029 -0.0018 -0.0013 18.8420 93.8264 141.9177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2541 93.8225 141.9154 153.7341 178.3489 179.0599 204.8635 211.0888 212.7734 251.3414 261.7734 274.6060 280.1297 307.8155 311.2208 349.7238 351.2193 371.9148 430.7836 603.0580 647.4764 668.1906 702.1483 704.2236 778.3207 866.7585 970.6819 1076.6052 1080.6220 1118.0550 1396.1480 1452.4645 1458.8573 3023.6695 3133.0334 3134.9022 18.6691 13.5978 20.9094 24.3832 27.3210 17.4539 5.7103 27.2025 32.2345 2.5581 14.7206 16.1811 2.6665 5.3407 15.2645 14.4511 3.1737 17.6917 6.2838 6.2688 5.6773 12.5394 11.4833 9.0312 10.0066 4.9242 9.0819 3.7531 1.5217 2.3328 1.1750 1.0433 1.0425 1.0346 1.1009 1.1009 0.0037 0.0705 0.2481 0.3395 0.5120 0.3297 0.1412 0.7142 0.8598 0.0952 0.5943 0.7189 0.1233 0.2981 0.8711 1.0414 0.2307 1.4418 0.6871 1.3432 1.4023 3.2986 3.3356 2.6389 3.5715 2.1796 5.0417 2.5630 1.0470 1.7181 1.3494 1.2968 1.3073 5.5729 6.3667 6.3746 0.2151 0.4061 0.0689 0.0718 0.3810 0.1438 0.0233 0.0003 0.0540 0.0115 0.5328 0.7811 0.0468 5.3173 0.0743 2.7299 1.2641 0.8270 15.1318 68.7364 108.7674 90.5167 107.4432 46.6432 15.5558 3.2608 2.9269 26.4364 36.3683 33.5093 29.3600 13.4360 9.5013 2.3512 2.4151 2.8147 17 17 17 17 17 17 17 6 6 6 6 1 1 1 0.00 0.01 -0.01 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