Gaussian 09 GINC-KIMIK2079 CBGUSER 000253606 EM64L-G09RevD.01 12-Feb-2018 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 440.8766999999998 0 1 AuxInfo=1/0/N:18,20,19,21,12,13,22,23,10,11,14,16,15,17,24,5,6,1,3,2,4,9,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1/rA:32ClClClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;s7s10;s8s11;s1s10;s2s11;s3s10;s4s11;s14;s15;s16;s17;s5s18s20;s6s19s21;s7s8s9;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4184.inp" -scrdir="/scratch/" chk=000253606.chk nprocshared=4 mem=3GB #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 000253606 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 35 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 14 15 16 17 22 23 12 24 13 24 24 12 14 16 13 15 17 25 26 27 28 18 19 20 21 22 29 23 30 22 31 23 32 1.718 1.718 1.718 1.718 1.7178 1.7178 1.4793 1.3678 1.4794 1.3677 1.2101 1.4949 1.4069 1.4069 1.4949 1.4069 1.4069 1.1071 1.1071 1.1071 1.1071 1.3974 1.3974 1.3974 1.3974 1.3969 1.0927 1.3969 1.0927 1.3969 1.0927 1.3969 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 13 12 12 14 13 13 15 7 7 7 10 10 25 8 8 8 11 11 27 1 1 10 2 2 11 3 3 10 4 4 11 14 14 22 15 15 23 16 16 22 17 17 23 5 5 18 6 6 19 7 7 8 7 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 14 16 16 15 17 17 10 25 26 25 26 26 11 27 28 27 28 28 10 18 18 11 19 19 10 20 20 11 21 21 22 29 29 23 30 30 22 31 31 23 32 32 18 20 20 19 21 21 8 9 9 113.9406 113.9368 121.46 121.465 117.0584 121.4618 121.4639 117.0578 102.7258 108.1356 108.1362 114.4809 114.4771 108.4207 102.722 108.13 108.1297 114.4823 114.4807 108.4295 119.9301 117.7357 122.334 119.9305 117.735 122.3343 119.9323 117.7342 122.3334 119.9314 117.7344 122.334 118.1835 120.8877 120.9274 118.1837 120.8877 120.9272 118.1839 120.8874 120.9272 118.184 120.8877 120.927 119.0525 119.0527 121.8947 119.0529 119.0529 121.8941 106.5544 126.7198 126.7258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 24 24 24 12 12 24 24 24 13 13 14 14 14 16 16 16 12 12 16 16 12 12 14 14 15 15 15 17 17 17 13 13 17 17 13 13 15 15 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 14 14 29 29 15 15 30 30 16 16 31 31 17 17 32 32 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 24 24 13 13 13 24 24 12 12 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 10 25 26 8 9 11 27 28 7 9 7 25 26 7 25 26 1 18 1 18 3 20 3 20 8 27 28 8 27 28 2 19 2 19 4 21 4 21 22 29 22 29 23 30 23 30 22 31 22 31 23 32 23 32 5 20 5 20 6 21 6 21 5 18 5 18 6 19 6 19 -179.9906 58.6099 -58.5953 179.9986 0.0002 -179.9995 58.6041 -58.605 -179.9984 0.0001 89.2121 -153.8223 -27.7522 -89.2633 27.7022 153.7723 0.3685 -179.789 178.9083 -1.2492 -0.369 179.7891 -178.9087 1.2494 89.2272 -153.8158 -27.7288 -89.2471 27.71 153.797 0.3725 -179.7857 178.9111 -1.247 -0.3726 179.7857 -178.9112 1.2471 -179.5527 0.0218 0.6015 -179.824 -179.554 0.0203 0.6009 -179.8249 179.5529 -0.0216 -0.6019 179.8236 179.5539 -0.0203 -0.6011 179.8246 -179.9801 0.1042 0.4456 -179.4701 -179.9807 0.1033 0.4452 -179.4708 179.9803 -0.104 -0.4454 179.4703 179.9808 -0.1031 -0.4451 179.4709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 17020 NPrTT= 82332 LenC2= 12306 LenP2D= 36024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.72D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00638 0.00642 0.00830 0.00833 0.01479 0.01507 0.01982 0.02015 0.02053 0.02053 0.02063 0.02070 0.02097 0.02097 0.02118 0.02119 0.02124 0.02126 0.02126 0.02126 0.02128 0.02128 0.02129 0.02137 0.06688 0.06706 0.07129 0.07173 0.09898 0.11127 0.11138 0.13633 0.13705 0.13758 0.15964 0.16000 0.16000 0.16000 0.21368 0.22027 0.23504 0.23517 0.23517 0.23796 0.24620 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25031 0.26209 0.28556 0.32888 0.32911 0.32912 0.32913 0.32915 0.33159 0.33808 0.33808 0.33808 0.33828 0.34014 0.34499 0.34499 0.34499 0.34526 0.34640 0.35889 0.41628 0.41738 0.41738 0.41820 0.44892 0.44892 0.45437 0.45789 0.46058 0.46119 0.46119 0.48010 0.51409 0.53367 0.90593 RFO step: Lambda=-5.60390816D-08. 1 2 0.00065621 0.00000029 0.00000013 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.43838 3.43846 3.43846 3.43839 3.42683 3.42683 2.84261 2.61513 2.84261 2.61513 2.36612 2.84149 2.68257 2.68256 2.84149 2.68256 2.68257 2.08226 2.08226 2.08226 2.08226 2.65988 2.65983 2.65983 2.65989 2.65895 2.06330 2.65893 2.06326 2.65893 2.06326 2.65895 2.06331 1.97852 1.97852 2.13387 2.13380 2.01551 2.13376 2.13390 2.01551 1.85924 1.89031 1.89038 1.95537 1.95544 1.91029 1.85924 1.89037 1.89031 1.95544 1.95537 1.91029 2.08818 2.03896 2.15604 2.08820 2.03895 2.15603 2.08821 2.03894 2.15603 2.08819 2.03895 2.15603 2.05321 2.11237 2.11760 2.05325 2.11239 2.11755 2.05325 2.11238 2.11755 2.05322 2.11237 2.11760 2.07552 2.07534 2.13233 2.07533 2.07553 2.13233 1.87655 2.20332 2.20332 3.14026 1.03386 -1.03641 -3.14139 0.00037 -3.13948 1.03719 -1.03307 3.14144 -0.00032 1.56891 -2.65017 -0.49532 -1.56847 0.49564 2.65049 -0.00232 -3.14070 3.13532 -0.00306 0.00224 3.14062 -3.13541 0.00297 1.56810 -2.65087 -0.49602 -1.56928 0.49494 2.64979 -0.00223 -3.14062 3.13541 -0.00297 0.00233 3.14071 -3.13532 0.00306 -3.13683 0.00222 0.00163 3.14068 -3.13701 0.00207 0.00146 3.14054 3.13700 -0.00208 -0.00147 -3.14054 3.13682 -0.00222 -0.00164 -3.14069 -3.14075 0.00008 0.00339 -3.13896 -3.14067 0.00016 0.00344 -3.13890 3.14068 -0.00016 -0.00344 3.13891 3.14076 -0.00008 -0.00339 3.13896 0.00001 0.00000 0.00000 0.00001 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0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00043 -0.00045 -0.00041 0.00002 0.00001 0.00055 0.00054 0.00058 -0.00001 0.00000 0.00014 0.00009 0.00020 0.00030 0.00025 0.00035 0.00010 0.00020 -0.00005 0.00005 -0.00011 -0.00019 0.00004 -0.00004 -0.00030 -0.00036 -0.00025 -0.00014 -0.00020 -0.00009 0.00011 0.00019 -0.00004 0.00004 -0.00010 -0.00019 0.00005 -0.00005 0.00010 0.00001 0.00000 -0.00009 0.00009 0.00000 0.00002 -0.00008 -0.00009 0.00000 -0.00002 0.00008 -0.00010 -0.00001 0.00000 0.00009 -0.00015 -0.00006 -0.00006 0.00002 -0.00016 -0.00007 -0.00006 0.00002 0.00016 0.00007 0.00006 -0.00002 0.00015 0.00007 0.00006 -0.00002 -0.00006 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00001 0.00009 -0.00001 0.00009 0.00007 0.00005 0.00007 0.00007 0.00005 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00013 -0.00013 -0.00003 -0.00007 0.00010 -0.00007 -0.00003 0.00010 0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00006 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00010 0.00002 -0.00013 0.00008 0.00004 -0.00012 0.00008 0.00004 -0.00012 0.00010 0.00002 -0.00013 0.00015 -0.00007 -0.00008 0.00015 -0.00007 -0.00008 0.00015 -0.00007 -0.00008 0.00015 -0.00007 -0.00008 0.00008 0.00008 -0.00016 0.00008 0.00008 -0.00015 -0.00008 0.00004 0.00004 -0.00035 -0.00037 -0.00033 0.00014 -0.00010 0.00045 0.00043 0.00048 -0.00013 0.00011 0.00014 0.00016 0.00013 0.00021 0.00023 0.00020 -0.00002 0.00014 -0.00008 0.00007 0.00000 -0.00013 0.00007 -0.00006 -0.00021 -0.00020 -0.00024 -0.00015 -0.00014 -0.00017 0.00000 0.00013 -0.00007 0.00006 0.00002 -0.00014 0.00008 -0.00007 0.00014 0.00006 -0.00001 -0.00010 0.00014 0.00004 0.00001 -0.00009 -0.00014 -0.00004 -0.00001 0.00009 -0.00014 -0.00006 0.00001 0.00010 -0.00017 -0.00007 -0.00008 0.00002 -0.00018 -0.00008 -0.00008 0.00001 0.00018 0.00008 0.00008 -0.00001 0.00017 0.00007 0.00008 -0.00002 3.43832 3.43839 3.43840 3.43833 3.42675 3.42675 2.84260 2.61522 2.84260 2.61522 2.36618 2.84153 2.68264 2.68262 2.84153 2.68263 2.68264 2.08226 2.08226 2.08226 2.08226 2.65990 2.65984 2.65985 2.65991 2.65898 2.06333 2.65897 2.06328 2.65896 2.06328 2.65898 2.06333 1.97839 1.97839 2.13384 2.13373 2.01561 2.13369 2.13388 2.01561 1.85930 1.89030 1.89035 1.95537 1.95544 1.91027 1.85930 1.89034 1.89030 1.95544 1.95537 1.91027 2.08828 2.03899 2.15591 2.08828 2.03899 2.15591 2.08829 2.03898 2.15591 2.08830 2.03898 2.15591 2.05337 2.11229 2.11752 2.05340 2.11231 2.11747 2.05340 2.11231 2.11747 2.05337 2.11229 2.11752 2.07560 2.07541 2.13217 2.07541 2.07561 2.13217 1.87646 2.20336 2.20336 3.13991 1.03349 -1.03673 -3.14125 0.00026 -3.13903 1.03762 -1.03260 3.14130 -0.00021 1.56905 -2.65001 -0.49519 -1.56826 0.49587 2.65069 -0.00234 -3.14057 3.13524 -0.00298 0.00224 3.14049 -3.13534 0.00291 1.56788 -2.65107 -0.49625 -1.56943 0.49480 2.64962 -0.00223 -3.14049 3.13535 -0.00291 0.00235 3.14057 -3.13523 0.00299 -3.13669 0.00227 0.00163 3.14059 -3.13687 0.00211 0.00147 3.14045 3.13686 -0.00212 -0.00148 -3.14046 3.13668 -0.00228 -0.00163 -3.14059 -3.14092 0.00001 0.00331 -3.13895 -3.14085 0.00008 0.00336 -3.13889 3.14085 -0.00008 -0.00336 3.13889 3.14093 -0.00001 -0.00331 3.13895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.002347 0.000656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.597860e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 14 15 16 17 22 23 12 24 13 24 24 12 14 16 13 15 17 25 26 27 28 18 19 20 21 22 29 23 30 22 31 23 32 1.8195 1.8196 1.8196 1.8195 1.8134 1.8134 1.5042 1.3839 1.5042 1.3839 1.2521 1.5036 1.4196 1.4195 1.5036 1.4195 1.4196 1.1019 1.1019 1.1019 1.1019 1.4075 1.4075 1.4075 1.4076 1.4071 1.0919 1.407 1.0918 1.407 1.0918 1.4071 1.0919 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 12 13 12 12 14 13 13 15 7 7 7 10 10 25 8 8 8 11 11 27 1 1 10 2 2 11 3 3 10 4 4 11 14 14 22 15 15 23 16 16 22 17 17 23 5 5 18 6 6 19 7 7 8 7 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 14 16 16 15 17 17 10 25 26 25 26 26 11 27 28 27 28 28 10 18 18 11 19 19 10 20 20 11 21 21 22 29 29 23 30 30 22 31 31 23 32 32 18 20 20 19 21 21 8 9 9 113.3609 113.3609 122.2618 122.2575 115.4803 122.2556 122.2637 115.4803 106.5265 108.3067 108.3106 112.0346 112.0385 109.4517 106.5264 108.3101 108.307 112.0387 112.0345 109.4518 119.644 116.824 123.5318 119.645 116.8233 123.5314 119.6457 116.8228 123.5313 119.6446 116.8235 123.5316 117.6405 121.0298 121.3295 117.6426 121.0308 121.3265 117.6426 121.0307 121.3265 117.6406 121.0297 121.3295 118.9187 118.908 122.1733 118.9076 118.9191 122.1733 107.5181 126.2409 126.241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 24 24 24 12 12 24 24 24 13 13 14 14 14 16 16 16 12 12 16 16 12 12 14 14 15 15 15 17 17 17 13 13 17 17 13 13 15 15 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 14 14 29 29 15 15 30 30 16 16 31 31 17 17 32 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 24 24 13 13 13 24 24 12 12 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 10 25 26 8 9 11 27 28 7 9 7 25 26 7 25 26 1 18 1 18 3 20 3 20 8 27 28 8 27 28 2 19 2 19 4 21 4 21 22 29 22 29 23 30 23 30 22 31 22 31 23 32 23 32 5 20 5 20 6 21 6 21 5 18 5 18 6 19 6 179.9237 59.2356 -59.3817 -179.9883 0.0211 -179.8787 59.4266 -59.1907 179.991 -0.0184 89.8918 -151.8434 -28.3797 -89.8666 28.3981 151.8618 -0.1329 -179.949 179.6408 -0.1753 0.1281 179.9441 -179.6457 0.1704 89.8453 -151.8837 -28.4198 -89.9132 28.3578 151.8218 -0.1278 -179.944 179.646 -0.1702 0.1333 179.9493 -179.6404 0.1755 -179.7273 0.1271 0.0936 179.948 -179.7372 0.1186 0.0838 179.9396 179.7366 -0.119 -0.0842 -179.9399 179.7267 -0.1275 -0.0941 -179.9482 -179.952 0.0047 0.1941 -179.8492 -179.9473 0.0094 0.1973 -179.846 179.9475 -0.0092 -0.1973 179.846 179.9522 -0.0045 -0.1941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.8766999999998 AuxInfo=1/0/N:18,20,19,21,12,13,22,23,10,11,14,16,15,17,24,5,6,1,3,2,4,9,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1/rA:32ClClClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;s7s10;s8s11;s1s10;s2s11;s3s10;s4s11;s14;s15;s16;s17;s5s18s20;s6s19s21;s7s8s9;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.550468 0.000000 5.416462 6.618432 0.000000 6.616638 5.416465 8.552729 0.000000 5.351767 10.646884 5.351750 10.647083 0.000000 10.645518 5.351763 10.647869 5.351755 12.801421 0.000000 3.512683 5.181705 3.513857 5.182323 6.504563 8.389045 0.000000 5.181029 3.513074 5.182887 3.513538 8.389198 6.504453 2.192627 0.000000 4.885794 4.886201 4.886921 4.886511 8.632663 8.632597 2.305307 2.305312 0.000000 2.709779 7.223103 2.709812 7.223596 4.527804 10.355070 2.323277 4.500277 4.159014 0.000000 7.222203 2.709788 7.224384 2.709805 10.355301 4.527812 4.500287 2.323281 4.158989 6.774937 0.000000 3.051821 6.394411 3.051993 6.394986 6.022731 9.867007 1.479330 3.556863 2.718593 1.494947 5.879089 0.000000 6.393751 3.051862 6.395711 3.051937 9.867266 6.022714 3.556953 1.479440 2.718619 5.879176 1.494922 4.771907 0.000000 1.717998 8.193218 3.993843 7.357742 3.978677 10.716224 3.162812 5.192424 5.020938 1.406917 7.374138 2.531737 6.581527 0.000000 8.192595 1.718004 7.358943 3.993832 10.716901 3.978680 5.192672 3.162954 5.021076 7.374462 1.406915 6.581704 2.531734 8.098338 0.000000 3.993819 7.358202 1.718003 8.194450 3.978685 10.717242 3.163360 5.193219 5.021395 1.406916 7.375061 2.531797 6.582344 2.399936 7.735525 0.000000 7.356812 3.993823 8.194896 1.718006 10.716983 3.978682 5.192936 3.163172 5.021198 7.374667 1.406917 6.581942 2.531762 7.734743 2.399927 8.099436 0.000000 2.671836 9.159120 4.513033 8.406338 2.689420 11.406919 4.374222 6.338883 6.372194 2.456647 8.430337 3.826603 7.774997 1.397376 9.059005 2.795372 8.729640 0.000000 9.158297 2.671833 8.407493 4.513027 11.407499 2.689421 6.339026 4.374275 6.372281 8.430539 2.456650 7.775070 3.826595 9.058846 1.397377 8.730335 2.795363 9.905577 0.000000 4.513017 8.406815 2.671824 9.160187 2.689419 11.407897 4.374627 6.339550 6.372563 2.456643 8.431163 3.826643 7.775706 2.795360 8.730377 1.397381 9.059983 2.442317 9.600699 0.000000 8.405293 4.513020 9.160670 2.671826 11.407578 2.689421 6.339246 4.374434 6.372379 8.430722 2.456648 7.775275 3.826612 8.729501 2.795358 9.059970 1.397377 9.599898 2.442315 9.906605 0.000000 3.966558 9.233983 3.966553 9.234272 1.717829 11.724352 4.843916 6.819296 6.926436 2.809987 8.892969 4.304905 8.287009 2.397488 9.328705 2.397496 9.328825 1.396930 10.140293 1.396927 10.140406 0.000000 9.232752 3.966562 9.235081 3.966560 11.724446 1.717824 6.819194 4.843836 6.926388 8.892816 2.810000 8.286807 4.304893 9.328140 2.397494 9.329142 2.397498 10.139840 1.396931 10.140783 1.396931 10.507474 0.000000 4.428377 4.428815 4.429792 4.429292 7.872037 7.871868 1.367792 1.367733 1.210096 3.594733 3.594651 2.387769 2.387762 4.414625 4.414731 4.415225 4.414932 5.689118 5.689146 5.689594 5.689304 6.206157 6.206016 0.000000 4.088898 6.243936 2.643878 6.980156 6.561235 10.244492 2.105609 3.877686 2.661500 2.198213 6.131313 1.107079 4.929635 3.442524 6.703906 2.745916 7.018260 4.626938 7.965055 4.125714 8.236013 4.871112 8.633429 2.637998 0.000000 2.643999 6.979539 4.088807 6.244453 6.561122 10.244487 2.105620 3.877620 2.661308 2.198172 6.131230 1.107084 4.929510 2.745937 7.017969 3.442400 6.704078 4.125678 8.235779 4.626800 7.965222 4.871011 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74382 1.22403 0.97462 1.00928 1.09151 0.92658 1.80097 1.78719 1.80071 0.22711 0.22791 0.22716 0.90471 0.73307 0.90096 0.89903 0.60274 0.89747 0.74382 1.22403 0.97462 1.00928 1.09150 0.92659 1.80098 1.78742 1.80047 0.22711 0.22790 0.22718 0.90476 0.73601 0.89796 0.89913 0.60746 0.89266 0.74382 1.22403 0.97461 1.00928 1.09150 0.92659 1.80098 1.78742 1.80047 0.22711 0.22790 0.22718 0.90483 0.73597 0.89794 0.89924 0.60741 0.89263 0.74382 1.22403 0.97462 1.00928 1.09150 0.92659 1.80098 1.78718 1.80071 0.22711 0.22791 0.22716 0.90478 0.73302 0.90093 0.89917 0.60268 0.89742 0.74382 1.22404 0.97443 1.00983 1.09018 0.92392 1.79357 1.80384 1.79147 0.22781 0.22668 0.22789 0.80958 0.94348 0.78389 0.75460 0.94593 0.70551 0.74382 1.22404 0.97443 1.00983 1.09018 0.92392 1.79357 1.80384 1.79147 0.22781 0.22668 0.22789 0.80960 0.94348 0.78387 0.75463 0.94592 0.70547 1.13240 0.85924 0.95708 0.87897 0.96461 1.28696 1.17583 0.13833 0.45435 0.37328 1.13240 0.85924 0.95709 0.87898 0.96462 1.28695 1.17581 0.13835 0.45434 0.37326 1.13245 0.85924 0.97271 0.83784 1.29159 1.06180 1.06092 0.42437 0.39536 0.20896 1.17427 0.81388 0.74972 0.32263 0.86679 0.89368 0.86596 0.04953 -0.40411 -0.02801 1.17427 0.81388 0.74972 0.32261 0.86679 0.89369 0.86597 0.04954 -0.40415 -0.02802 1.17435 0.81409 0.73962 0.69870 0.71031 1.00799 0.89362 0.02928 0.28335 0.09278 1.17435 0.81409 0.73963 0.69872 0.71028 1.00801 0.89361 0.02930 0.28339 0.09276 1.17436 0.81381 0.74861 0.69119 0.87479 0.83736 0.88732 0.16539 -0.03795 0.15494 1.17436 0.81381 0.74861 0.69120 0.87482 0.83922 0.88543 0.16542 -0.03752 0.15448 1.17436 0.81381 0.74861 0.69121 0.87487 0.83920 0.88540 0.16544 -0.03752 0.15453 1.17436 0.81381 0.74861 0.69122 0.87483 0.83734 0.88730 0.16545 -0.03795 0.15495 1.17431 0.81402 0.74864 0.50033 0.84728 0.93695 0.85915 0.12797 0.11669 0.11019 1.17431 0.81403 0.74863 0.50034 0.84728 0.93771 0.85839 0.12803 0.11943 0.10738 1.17431 0.81403 0.74863 0.50033 0.84730 0.93770 0.85837 0.12808 0.11940 0.10737 1.17431 0.81402 0.74864 0.50033 0.84728 0.93694 0.85915 0.12805 0.11665 0.11014 1.17437 0.81398 0.75575 0.61313 0.81817 0.96652 0.81528 0.10550 -0.01238 0.07175 1.17437 0.81398 0.75575 0.61313 0.81817 0.96652 0.81528 0.10553 -0.01237 0.07172 1.17441 0.81427 0.80664 0.10588 0.83426 0.80233 0.86388 0.02265 0.13267 0.11403 0.50724 0.23492 0.50724 0.23492 0.50724 0.23489 0.50724 0.23490 0.50742 0.21108 0.50742 0.21107 0.50742 0.21107 0.50742 0.21108 0.0011 0.0014 -0.1708 0.1708 -165.7935 -173.1090 -182.6193 -0.0006 -0.0003 0.0895 8.0471 0.7316 -8.7787 -0.0006 -0.0003 0.0895 0.0872 -0.3483 50.8276 0.0251 -0.2678 28.9915 0.0296 -0.2734 11.3608 -0.0004 -18237.2790 -2753.5146 -2674.9535 0.0575 -0.0928 0.2115 -1.9121 -0.0495 0.8549 -3315.3573 -3438.3063 -855.2139 1.0710 -0.0146 0.0838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.8766999999998 AuxInfo=1/0/N:18,20,19,21,12,13,22,23,10,11,14,16,15,17,24,5,6,1,3,2,4,9,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1/rA:32ClClClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;s7s10;s8s11;s1s10;s2s11;s3s10;s4s11;s14;s15;s16;s17;s5s18s20;s6s19s21;s7s8s9;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.866328 0.000000 5.611079 6.858806 0.000000 6.873146 5.611078 8.867907 0.000000 5.523454 11.194765 5.523260 11.203572 0.000000 11.203711 5.523260 11.194625 5.523454 13.823806 0.000000 3.644536 5.346242 3.644045 5.350980 6.745148 8.738172 0.000000 5.349896 3.643568 5.347329 3.645012 8.738173 6.745148 2.232282 0.000000 4.984961 4.980269 4.981576 4.986264 8.846071 8.846068 2.351925 2.351925 0.000000 2.807281 7.486641 2.807337 7.494257 4.658577 10.899506 2.410502 4.635713 4.217892 0.000000 7.493350 2.807326 7.487552 2.807291 10.899508 4.658577 4.635713 2.410503 4.217891 7.023891 0.000000 3.137476 6.553070 3.137437 6.559825 6.162226 10.232458 1.504244 3.610874 2.745738 1.503650 6.013871 0.000000 6.558402 3.137374 6.554501 3.137537 10.232462 6.162226 3.610876 1.504246 2.745739 6.013873 1.503649 4.827196 0.000000 1.819513 8.516995 4.096621 7.693833 4.081464 11.360157 3.278164 5.375327 5.110258 1.419557 7.688943 2.560247 6.767450 0.000000 8.521302 1.819554 7.683482 4.096571 11.356323 4.081343 5.373721 3.277653 5.108273 7.686095 1.419549 6.765193 2.560164 8.474282 0.000000 4.096562 7.683158 1.819557 8.522288 4.081349 11.356262 3.277872 5.374179 5.108811 1.419548 7.686470 2.560187 6.765782 2.400849 8.124246 0.000000 7.693510 4.096612 8.517983 1.819516 11.360098 4.081469 5.375784 3.278383 5.110793 7.689317 1.419556 6.768032 2.560269 8.130476 2.400849 8.474825 0.000000 2.757387 9.553809 4.628763 8.809365 2.781354 12.187282 4.513093 6.565186 6.481665 2.490749 8.816919 3.869810 8.008473 1.407549 9.520286 2.809861 9.208020 0.000000 9.559055 2.757390 8.798511 4.628697 12.183516 2.781191 6.563763 4.512651 6.480019 8.814288 2.490713 8.006446 3.869723 9.520803 1.407521 9.201667 2.809835 10.475180 0.000000 4.628692 8.798527 2.757387 9.559682 2.781195 12.183462 4.512816 6.564151 6.480456 2.490713 8.814629 3.869740 8.006961 2.809833 9.201795 1.407523 9.521184 2.463329 10.178266 0.000000 8.809382 4.628758 9.554437 2.757384 12.187229 2.781358 6.565572 4.513260 6.482099 8.817257 2.490748 8.008981 3.869826 9.208147 2.809859 9.520666 1.407551 10.184840 2.463329 10.475429 0.000000 4.066981 9.653189 4.066998 9.661655 1.813400 12.560481 4.988454 7.059025 7.039584 2.845178 9.305113 4.348827 8.535509 2.408027 9.827722 2.408024 9.831337 1.407056 10.757247 1.407046 10.760734 0.000000 9.661478 4.066999 9.653366 4.066980 12.560482 1.813400 7.059024 4.988454 7.039582 9.305112 2.845178 8.535506 4.348826 9.831264 2.408022 9.827793 2.408030 10.760662 1.407046 10.757319 1.407055 11.174729 0.000000 4.551365 4.547719 4.548788 4.552429 8.123777 8.123774 1.383867 1.383866 1.252096 3.675404 3.675403 2.414269 2.414270 4.531013 4.529404 4.529857 4.531462 5.832543 5.831203 5.831567 5.832903 6.356107 6.356105 0.000000 4.156393 6.376189 2.679669 7.130444 6.654731 10.572211 2.125595 3.926485 2.687201 2.172164 6.245843 1.101883 4.978261 3.435212 6.865861 2.735163 7.176314 4.630538 8.166718 4.124288 8.436188 4.870914 8.847626 2.665397 0.000000 2.679684 7.125627 4.156452 6.385273 6.654897 10.575014 2.125645 3.927333 2.689004 2.172212 6.247792 1.101884 4.979637 2.735250 7.175612 3.435260 6.870945 4.124409 8.436075 4.630596 8.171755 4.871017 8.850181 2.666549 1.799152 0.000000 6.383546 4.156512 7.127307 2.679578 10.574647 6.654921 3.927516 2.125640 2.689633 6.247851 2.172213 4.979975 1.101883 6.870189 3.435310 7.176247 2.735206 8.170943 4.630644 8.436481 4.124391 8.849930 4.871036 2.666879 5.205279 4.885719 0.000000 7.128770 2.679774 6.377923 4.156333 10.572585 6.654707 3.926304 2.125601 2.686573 6.245787 2.172164 4.977921 1.101885 7.175684 2.735207 6.866622 3.435162 8.435788 4.124307 8.167536 4.630491 8.847883 4.870895 2.665066 4.882181 5.204315 1.799152 0.000000 2.875005 10.392024 5.720580 9.148556 2.925855 12.660189 5.322374 7.268025 7.238577 3.475247 9.442481 4.741179 8.686251 2.181231 10.216809 3.901702 9.694725 1.091853 11.119128 3.453982 10.628785 2.183936 11.287725 6.593171 5.576847 4.822811 8.767550 9.202005 0.000000 10.395692 2.874998 9.135574 5.720488 12.653748 2.925521 7.265744 5.321706 7.235981 9.438126 3.475199 8.682944 4.741061 10.215498 2.181195 9.686303 3.901651 11.117021 1.091828 10.619803 3.453940 11.281943 2.183874 6.591077 8.762043 9.201088 5.576963 4.822733 11.803579 0.000000 5.720483 9.135956 2.874988 10.396402 2.925528 12.653657 5.321955 7.266364 7.236673 3.475198 9.438689 4.741085 8.683783 3.901649 9.686658 2.181197 10.215994 3.453940 10.619938 1.091829 11.117308 2.183874 11.282064 6.591646 4.822698 5.576901 9.201827 8.763304 4.359032 10.963514 0.000000 9.148938 5.720575 10.392736 2.874996 12.660100 2.925862 7.268643 5.322624 7.239266 9.443041 3.475247 8.687082 4.741202 9.695079 3.901701 10.217304 2.181232 10.628919 3.453983 11.119414 1.091854 11.287847 2.183936 6.593736 9.202738 8.768805 4.822776 5.576785 10.975169 4.359032 11.803843 0.000000 0.2329271 0.0543366 0.0523062 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= 271 271 271 271 271 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 17020 NPrTT= 82332 LenC2= 12016 LenP2D= 35070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.51D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 271 271 271 271 271 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -3560.39538694214 -3560.41186790673 -0.016480964592 -3560.77142001766 -0.359552110927 -3560.46919950413 0.302220513530 -3560.83745928465 -0.368259780519 -3560.85997619805 -0.022516913400 -3560.86076821917 -0.000792021123 -3560.86081847882 -0.000050259649 -3560.86082311223 -0.000004633410 -3560.86074672454 0.000076387696 -3560.86074920345 -0.000002478919 -3560.86074827329 0.000000930164 -3560.86074942226 -0.000001148973 -3560.86074945889 -0.000000036624 -3560.86074946032 -0.000000001430 -3560.86074946035 -0.000000000031 -3560.86074946045 -0.000000000103 -3560.86074946 17 3.551129336112e+03 -1.401639826658e+04 4.110196678442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299510 IEndB= 299510 NGot= 402653184 MDV= 402463035 LenX= 402463035 LenY= 402370178 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.13687797e-04 5.48595497e-04 -6.72084316e-02 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 17 17 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014821461 -0.042137868 0.015525203 -0.014805963 0.041846678 0.016333229 0.014789121 0.041850542 0.016342355 -0.014800095 -0.042138658 0.015535593 -0.030832388 0.000322097 -0.034394037 0.030830188 0.000329340 -0.034397661 0.001563394 0.000093542 -0.009032781 -0.001510250 0.000090859 -0.009024730 0.000003710 -0.000594080 0.063310500 -0.002910411 -0.000073872 0.009630958 0.002921467 -0.000082768 0.009625316 0.000598623 -0.000065386 0.006656937 -0.000643788 -0.000066377 0.006620647 -0.011824700 0.027115829 -0.010617653 0.011812301 -0.026913969 -0.011132727 -0.011801072 -0.026924181 -0.011137099 0.011809421 0.027116642 -0.010623258 -0.001702977 -0.005658209 -0.002990901 0.001703448 0.005715414 -0.002885582 -0.001704830 0.005716194 -0.002882578 0.001707373 -0.005658519 -0.002992126 0.018219760 -0.000188789 0.020519233 -0.018221562 -0.000191998 0.020525023 -0.000033337 0.000451289 -0.048460690 -0.003430727 -0.001790564 -0.002643025 -0.003440667 0.001826786 -0.002600844 0.003449709 0.001824855 -0.002590509 0.003433986 -0.001789345 -0.002629329 0.000048078 0.000048402 0.000100390 -0.000050765 -0.000062548 0.000104704 0.000050465 -0.000061596 0.000103783 -0.000048971 0.000050256 0.000101657 0.063310500 0.016378283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3560.89239366571 -3560.89243698584 -0.000043320133 -3560.89243704480 -0.000000058959 -3560.89243715437 -0.000000109571 -3560.89243724664 -0.000000092273 -3560.89243725224 -0.000000005600 -3560.89243725319 -0.000000000950 -3560.89243725323 -0.000000000038 -3560.89243725315 0.000000000078 -3560.89243725 9 3.549460641875e+03 -1.385457312867e+04 4.030204491941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299510 IEndB= 299510 NGot= 402653184 MDV= 402463035 LenX= 402463035 LenY= 402370178 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730419 -100.730418 -100.730416 -100.730415 -100.729491 -100.729491 -18.823618 -18.823613 -18.774468 -10.078105 -10.005219 -10.005217 -10.005205 -10.005203 -10.003769 -10.003768 -9.982023 -9.982019 -9.967489 -9.967488 -9.954425 -9.954425 -9.954408 -9.954406 -9.209379 -9.209378 -9.209368 -9.209366 -9.208439 -9.208438 -7.035349 -7.035348 -7.035345 -7.035344 -7.034457 -7.034456 -7.021355 -7.021355 -7.021351 -7.021350 -7.020856 -7.020855 -7.020852 -7.020851 -7.020402 -7.020402 -7.019900 -7.019900 -1.054106 -0.973727 -0.947970 -0.862166 -0.861503 -0.819047 -0.818437 -0.817938 -0.817929 -0.764992 -0.764556 -0.741456 -0.727939 -0.701750 -0.701750 -0.668805 -0.642070 -0.581150 -0.581076 -0.574882 -0.563551 -0.539612 -0.501905 -0.491124 -0.490883 -0.488384 -0.484714 -0.446799 -0.441094 -0.438410 -0.430293 -0.422163 -0.421221 -0.415864 -0.415161 -0.412989 -0.397760 -0.396924 -0.381014 -0.374663 -0.373279 -0.364384 -0.356997 -0.349818 -0.338776 -0.338199 -0.337607 -0.334221 -0.321992 -0.297777 -0.297430 -0.297172 -0.296923 -0.288644 -0.288073 -0.285727 -0.285504 -0.272836 -0.267802 -0.255857 -0.251509 -0.249328 -0.249250 -0.244136 -0.093036 -0.085075 -0.081207 -0.080919 -0.073772 -0.073471 -0.035724 -0.016841 -0.016603 -0.015700 -0.015696 0.012815 0.036951 0.075990 0.080793 0.087790 0.110276 0.110578 0.115564 0.120264 0.121887 0.131108 0.149744 0.155211 0.156081 0.159063 0.168932 0.170108 0.180076 0.183335 0.212497 0.231069 0.232613 0.238773 0.245113 0.247549 0.248418 0.252622 0.266486 0.275040 0.288460 0.290480 0.292571 0.307785 0.309334 0.315253 0.316686 0.319152 0.319255 0.321279 0.327496 0.327992 0.332038 0.338368 0.354528 0.362988 0.363748 0.371258 0.377551 0.377672 0.385386 0.391299 0.393975 0.394476 0.403234 0.407806 0.428841 0.432037 0.455357 0.464068 0.475256 0.477321 0.482074 0.500326 0.505277 0.513696 0.514444 0.518118 0.541726 0.542381 0.576720 0.586298 0.590116 0.610809 0.613226 0.615362 0.619461 0.625749 0.630678 0.650404 0.656962 0.660960 0.670276 0.678578 0.681386 0.681867 0.693631 0.709058 0.712152 0.724606 0.727415 0.731695 0.749048 0.752702 0.755797 0.760288 0.802767 0.829934 0.832855 0.839213 0.857799 0.861658 0.862177 0.889383 0.890582 0.899266 0.901145 0.925737 0.930433 0.955258 0.970256 0.982478 0.983363 1.006682 1.024600 1.034546 1.056437 1.078654 1.098708 1.101248 1.127338 1.154986 1.164165 1.173615 1.242296 1.245371 1.288472 1.303936 1.343480 1.348315 1.405473 1.623250 1.683873 1.747259 5.845373 5.845692 5.857902 5.858006 5.862024 5.862335 5.877845 5.878334 5.879478 5.879582 5.884310 5.884927 5.893416 5.893438 5.910923 5.911370 5.915784 5.915939 8.736622 8.741443 8.846297 8.849214 8.850026 8.850770 22.231978 22.258267 22.337312 22.472821 22.473644 22.525709 22.532212 22.565903 22.567153 22.628495 22.633253 22.636993 22.638015 22.745489 22.747245 41.476024 41.500204 41.518664 217.626499 217.632237 217.758023 217.762342 217.762909 217.763922 137.016821 137.016820 137.016823 137.016823 137.016869 137.016869 29.115242 29.116049 29.117447 15.958404 15.954689 15.954966 15.956261 15.956455 15.956418 15.956501 15.957428 15.957768 15.953897 15.954025 15.953019 15.953003 15.954144 15.954383 21.398243 21.398242 21.398209 21.398208 21.398170 21.398170 20.478949 20.478948 20.478954 20.478954 20.478813 20.478813 20.497680 20.497680 20.497680 20.497680 20.497827 20.497827 20.497827 20.497828 20.497751 20.497751 20.497951 20.497951 2.435852 2.636645 2.834411 1.801911 1.813346 2.485350 2.512686 2.539987 2.540195 2.743512 2.740405 1.918153 2.022737 2.111262 2.111289 2.015982 1.947749 1.841820 1.843261 1.978900 1.826917 1.817879 1.561878 1.412488 1.294022 1.304584 1.680817 1.486013 2.176825 2.079971 2.098951 1.557234 1.667243 1.989816 1.879749 1.461915 1.237489 1.170056 1.626311 1.983090 2.013120 1.810363 1.650915 1.995600 1.749569 1.753601 1.790989 1.891741 2.321071 2.396139 2.428560 2.399951 2.424340 2.447434 2.448758 2.286058 2.284464 2.330875 2.326801 2.227908 1.821709 1.795253 1.804761 2.124410 1.786860 1.754421 1.594369 1.595450 2.797376 2.800321 2.551655 2.796612 2.798039 2.764173 2.764340 2.162206 2.018060 2.038001 1.871393 1.886945 1.586964 1.584521 1.468821 1.547991 1.588736 1.976313 1.559713 1.406302 1.471539 1.440271 1.917723 1.314830 1.176812 1.196955 2.712949 1.306857 1.011104 1.495967 1.364989 1.469509 1.203091 1.254637 1.766513 1.904910 1.920545 2.558313 1.225841 1.392181 1.383959 1.546434 1.478239 1.466569 1.579820 1.902032 2.293986 2.345589 2.073949 1.886780 1.760255 2.425353 1.995965 2.383608 2.242863 2.120139 1.553119 1.715292 1.931304 1.960500 1.686385 1.786963 1.705127 2.632624 1.801769 2.048834 2.149628 2.764930 2.515977 3.121382 2.636231 2.435688 1.868184 1.863690 3.616080 3.659083 2.049110 2.003587 2.286349 3.173496 3.209086 3.000205 2.686727 3.136703 2.908392 3.049175 2.751467 2.722114 3.094183 3.203412 3.200954 3.003718 2.984306 3.136188 2.934888 2.916633 2.891600 2.888249 2.720483 2.718960 2.727438 2.782837 2.970515 2.810757 2.806095 2.710794 2.699639 2.742644 2.961099 2.817002 2.942569 2.948720 2.991345 3.073635 2.993374 2.997310 2.978879 3.176156 3.133880 3.141466 3.000024 3.062696 3.217368 3.431424 2.663161 2.768319 3.812674 3.507599 3.600742 3.339070 3.078361 3.225423 3.292841 3.277428 3.197787 2.983813 3.414462 5.100316 5.022249 5.426720 16.518124 16.518128 16.515266 16.515250 16.515450 16.515567 16.525808 16.524313 16.578714 16.577991 16.576060 16.576480 16.567023 16.567543 16.517633 16.516686 16.507650 16.507691 34.820750 34.824030 34.900065 34.904583 34.905144 34.900458 57.405804 57.405233 57.395204 57.405848 57.405734 57.407279 57.407593 57.398455 57.397955 57.396430 57.396599 57.393256 57.393130 57.384952 57.385224 105.849601 105.846913 105.842046 561.858650 561.864944 562.003785 562.008482 562.008618 562.009745 3.549460641875D+03 PT2759.300S 2018-02-12T11:42:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C C C C C C H H H H H H H H 0.021131 0.021113 0.021095 0.021110 0.019532 0.019544 -0.221039 -0.221023 -0.245242 0.695657 0.695706 -0.444104 -0.444141 -0.309835 -0.309838 -0.309914 -0.309917 -0.235526 -0.235528 -0.235528 -0.235509 -0.122071 -0.122086 0.328988 0.257837 0.257839 0.257865 0.257859 0.281504 0.281508 0.281508 0.281505 0.00000 -100.72949 -18.82362 -18.82361 -18.77447 -10.07810 -10.00522 -10.00522 -10.00521 -10.00520 -10.00377 -10.00377 -9.98202 -9.98202 -9.96749 -9.96749 -9.95443 -9.95442 -9.95441 -9.95441 -9.20938 -9.20938 -9.20937 -9.20937 -9.20844 -9.20844 -7.03535 -7.03535 -7.03534 -7.03534 -7.03446 -7.03446 -7.02136 -7.02135 -7.02135 -7.02135 -7.02086 -7.02086 -7.02085 -7.02085 -7.02040 -7.02040 -7.01990 -7.01990 -1.05411 -0.97373 -0.94797 -0.86217 -0.86150 -0.81905 -0.81844 -0.81794 -0.81793 -0.76499 -0.76456 -0.74146 -0.72794 -0.70175 -0.70175 -0.66880 -0.64207 -0.58115 -0.58108 -0.57488 -0.56355 -0.53961 -0.50190 -0.49112 -0.49088 -0.48838 -0.48471 -0.44680 -0.44109 -0.43841 -0.43029 -0.42216 -0.42122 -0.41586 -0.41516 -0.41299 -0.39776 -0.39692 -0.38101 -0.37466 -0.37328 -0.36438 -0.35700 -0.34982 -0.33878 -0.33820 -0.33761 -0.33422 -0.32199 -0.29778 -0.29743 -0.29717 -0.29692 -0.28864 -0.28807 -0.28573 -0.28550 -0.27284 -0.26780 -0.25586 -0.25151 -0.24933 -0.24925 -0.24414 -0.09304 -0.08508 -0.08121 -0.08092 -0.07377 -0.07347 -0.03572 -0.01684 -0.01660 -0.01570 -0.01570 0.01282 0.03695 0.07599 0.08079 0.08779 0.11028 0.11058 0.11556 0.12026 0.12189 0.13111 0.14974 0.15521 0.15608 0.15906 0.16893 0.17011 0.18008 0.18334 0.21250 0.23107 0.23261 0.23877 0.24511 0.24755 0.24842 0.25262 0.26649 0.27504 0.28846 0.29048 0.29257 0.30778 0.30933 0.31525 0.31669 0.31915 0.31925 0.32128 0.32750 0.32799 0.33204 0.33837 0.35453 0.36299 0.36375 0.37126 0.37755 0.37767 0.38539 0.39130 0.39398 0.39448 0.40323 0.40781 0.42884 0.43204 0.45536 0.46407 0.47526 0.47732 0.48207 0.50033 0.50528 0.51370 0.51444 0.51812 0.54173 0.54238 0.57672 0.58630 0.59012 0.61081 0.61323 0.61536 0.61946 0.62575 0.63068 0.65040 0.65696 0.66096 0.67028 0.67858 0.68139 0.68187 0.69363 0.70906 0.71215 0.72461 0.72742 0.73169 0.74905 0.75270 0.75580 0.76029 0.80277 0.82993 0.83285 0.83921 0.85780 0.86166 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74384 1.22400 0.97496 1.00964 1.09314 0.93143 1.80070 1.78569 1.80086 0.22741 0.22855 0.22753 0.89780 0.70722 0.89822 0.91276 0.63328 0.92600 0.74384 1.22400 0.97496 1.00964 1.09314 0.93143 1.80067 1.78594 1.80064 0.22741 0.22853 0.22755 0.89736 0.71037 0.89549 0.91217 0.63776 0.92214 0.74384 1.22400 0.97496 1.00964 1.09314 0.93143 1.80067 1.78593 1.80065 0.22741 0.22853 0.22755 0.89740 0.71026 0.89557 0.91223 0.63760 0.92225 0.74384 1.22400 0.97496 1.00964 1.09314 0.93143 1.80071 1.78568 1.80086 0.22741 0.22855 0.22753 0.89784 0.70711 0.89829 0.91281 0.63313 0.92610 0.74384 1.22400 0.97478 1.01012 1.09231 0.92715 1.79113 1.80362 1.79256 0.22834 0.22701 0.22826 0.77417 0.93693 0.79205 0.74134 0.96150 0.77000 0.74384 1.22400 0.97478 1.01012 1.09231 0.92715 1.79113 1.80362 1.79256 0.22834 0.22701 0.22826 0.77417 0.93693 0.79205 0.74134 0.96150 0.77000 1.13244 0.85921 0.95919 0.88927 0.95405 1.28542 1.16617 0.15207 0.45445 0.37656 1.13244 0.85921 0.95919 0.88927 0.95405 1.28541 1.16617 0.15207 0.45445 0.37656 1.13254 0.85917 0.97599 0.85870 1.29041 1.05944 1.02859 0.43828 0.40801 0.22178 1.17431 0.81393 0.75161 0.34784 0.87107 0.88209 0.85604 0.01590 -0.39085 0.01825 1.17431 0.81393 0.75161 0.34784 0.87107 0.88209 0.85604 0.01590 -0.39085 0.01824 1.17437 0.81409 0.74072 0.69589 0.70878 1.01456 0.87965 0.02836 0.25985 0.09493 1.17437 0.81409 0.74072 0.69589 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0.50575 0.20545 0.50576 0.20541 0.50576 0.20541 0.50575 0.20545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C C C C C C H H H H H H H H -0.023030 -0.023050 -0.023058 -0.023038 -0.019097 -0.019097 -0.228834 -0.228834 -0.272911 0.659815 0.659817 -0.411201 -0.411202 -0.272593 -0.272628 -0.272630 -0.272596 -0.227452 -0.227419 -0.227417 -0.227450 -0.084000 -0.084000 0.346296 0.257606 0.257576 0.257563 0.257620 0.288801 0.288821 0.288821 0.288801 0.00000 8.13612269e-06 1.47411853e-03 -9.35797367e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0037 -0.2379 0.2379 -164.0267 -174.9045 -184.5988 -0.0014 0.0000 0.0756 10.4833 -0.3945 -10.0888 -0.0014 0.0000 0.0756 0.0685 -0.3000 46.4495 0.0241 -0.4067 27.7359 0.0256 -0.3123 8.7758 0.0059 -20552.4497 -2923.2533 -2397.0555 -0.3303 0.0067 -0.1585 -2.1918 0.0111 0.1349 -3698.5875 -3804.9368 -845.5250 1.6332 0.0070 -0.1498 0 -3560.8924373 3.613E-9 2.303E-5 7.7940834,-0.2932954,-7.500788,-0.0010229,-0.0000183,0.0561816 C01 [X(C15H8Cl6O3)] 0.0000081 0.0014741 -0.0935797 @ -0.000000203 -0.000009501 -0.000003891 -0.000000560 0.000005161 -0.000000465 0.000000414 0.000004816 -0.000000555 0.000000310 -0.000009174 -0.000003975 0.000012442 0.000001014 0.000006541 -0.000012387 0.000001199 0.000006488 -0.000017463 0.000005182 -0.000049614 0.000018337 0.000003942 -0.000049449 0.000000046 0.000011252 0.000051117 -0.000015342 -0.000002313 -0.000007475 0.000015543 -0.000002236 -0.000007602 0.000010379 0.000006969 0.000006469 -0.000011227 0.000008166 0.000006077 0.000005232 -0.000054372 0.000013890 -0.000008723 0.000058114 0.000009649 0.000008803 0.000058565 0.000009718 -0.000005328 -0.000054724 0.000013975 0.000023695 0.000031507 0.000023352 -0.000024560 -0.000030507 0.000025674 0.000024602 -0.000030662 0.000025769 -0.000023676 0.000031642 0.000023369 -0.000066170 -0.000000204 -0.000062382 0.000066071 -0.000000275 -0.000062307 -0.000000445 -0.000026593 0.000035789 -0.000000158 -0.000002303 0.000003225 0.000002669 -0.000001629 -0.000003061 -0.000002489 -0.000002004 -0.000003357 0.000000191 -0.000002692 0.000003685 -0.000002960 -0.000004843 -0.000003472 0.000002831 0.000005666 -0.000001835 -0.000002860 0.000005729 -0.000001861 0.000002986 -0.000004895 -0.000003484 440.8766999999998 AuxInfo=1/0/N:18,20,19,21,12,13,22,23,10,11,14,16,15,17,24,5,6,1,3,2,4,9,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1/rA:32ClClClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;s7s10;s8s11;s1s10;s2s11;s3s10;s4s11;s14;s15;s16;s17;s5s18s20;s6s19s21;s7s8s9;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000253606 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H8Cl6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 440.8766999999998 0 1 AuxInfo=1/0/N:18,20,19,21,12,13,22,23,10,11,14,16,15,17,24,5,6,1,3,2,4,9,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1/rA:32ClClClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;s7s10;s8s11;s1s10;s2s11;s3s10;s4s11;s14;s15;s16;s17;s5s18s20;s6s19s21;s7s8s9;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4716.inp" -scrdir="/scratch/" chk=000253606-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253606 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 35 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000067 0.000023 0.023884 0.008200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.933188e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2714.0155443127 304 680 304 112 112 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.8766999999998 AuxInfo=1/0/N:18,20,19,21,12,13,22,23,10,11,14,16,15,17,24,5,6,1,3,2,4,9,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1/rA:32ClClClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;s7s10;s8s11;s1s10;s2s11;s3s10;s4s11;s14;s15;s16;s17;s5s18s20;s6s19s21;s7s8s9;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.866328 0.000000 5.611079 6.858806 0.000000 6.873146 5.611078 8.867908 0.000000 5.523454 11.194766 5.523260 11.203572 0.000000 11.203711 5.523259 11.194625 5.523455 13.823806 0.000000 3.644536 5.346242 3.644045 5.350980 6.745148 8.738172 0.000000 5.349895 3.643568 5.347329 3.645012 8.738173 6.745148 2.232282 0.000000 4.984960 4.980269 4.981576 4.986263 8.846071 8.846069 2.351925 2.351925 0.000000 2.807280 7.486641 2.807337 7.494257 4.658578 10.899506 2.410502 4.635712 4.217892 0.000000 7.493349 2.807325 7.487552 2.807291 10.899508 4.658578 4.635712 2.410503 4.217890 7.023891 0.000000 3.137476 6.553070 3.137437 6.559825 6.162227 10.232458 1.504244 3.610873 2.745738 1.503650 6.013870 0.000000 6.558401 3.137373 6.554501 3.137538 10.232463 6.162226 3.610876 1.504247 2.745739 6.013873 1.503649 4.827195 0.000000 1.819513 8.516995 4.096621 7.693833 4.081465 11.360157 3.278164 5.375327 5.110258 1.419557 7.688942 2.560248 6.767450 0.000000 8.521300 1.819554 7.683482 4.096571 11.356323 4.081344 5.373721 3.277652 5.108273 7.686094 1.419549 6.765192 2.560164 8.474282 0.000000 4.096562 7.683158 1.819556 8.522288 4.081350 11.356262 3.277872 5.374178 5.108810 1.419548 7.686469 2.560187 6.765782 2.400850 8.124245 0.000000 7.693510 4.096612 8.517983 1.819516 11.360098 4.081470 5.375784 3.278384 5.110793 7.689317 1.419556 6.768032 2.560269 8.130476 2.400849 8.474825 0.000000 2.757386 9.553809 4.628763 8.809365 2.781355 12.187282 4.513093 6.565185 6.481665 2.490748 8.816918 3.869811 8.008473 1.407548 9.520285 2.809861 9.208020 0.000000 9.559054 2.757390 8.798511 4.628697 12.183516 2.781191 6.563763 4.512651 6.480018 8.814289 2.490714 8.006445 3.869723 9.520802 1.407521 9.201666 2.809835 10.475180 0.000000 4.628692 8.798528 2.757387 9.559682 2.781195 12.183463 4.512817 6.564151 6.480457 2.490713 8.814629 3.869741 8.006961 2.809833 9.201795 1.407524 9.521184 2.463330 10.178266 0.000000 8.809382 4.628758 9.554437 2.757384 12.187229 2.781359 6.565572 4.513260 6.482099 8.817257 2.490748 8.008980 3.869826 9.208146 2.809859 9.520666 1.407551 10.184840 2.463329 10.475429 0.000000 4.066980 9.653189 4.066998 9.661655 1.813401 12.560482 4.988454 7.059024 7.039584 2.845178 9.305113 4.348827 8.535509 2.408027 9.827721 2.408025 9.831337 1.407056 10.757247 1.407046 10.760734 0.000000 9.661478 4.066999 9.653366 4.066980 12.560482 1.813401 7.059024 4.988455 7.039582 9.305112 2.845178 8.535505 4.348826 9.831264 2.408022 9.827793 2.408030 10.760663 1.407047 10.757320 1.407055 11.174729 0.000000 4.551364 4.547719 4.548788 4.552429 8.123777 8.123775 1.383867 1.383866 1.252096 3.675404 3.675402 2.414269 2.414270 4.531013 4.529404 4.529856 4.531462 5.832543 5.831203 5.831567 5.832903 6.356107 6.356105 0.000000 4.156393 6.376188 2.679669 7.130444 6.654732 10.572211 2.125595 3.926485 2.687201 2.172164 6.245842 1.101884 4.978261 3.435212 6.865861 2.735162 7.176314 4.630538 8.166718 4.124289 8.436188 4.870914 8.847626 2.665397 0.000000 2.679683 7.125627 4.156451 6.385273 6.654897 10.575014 2.125645 3.927332 2.689004 2.172212 6.247791 1.101884 4.979637 2.735250 7.175612 3.435259 6.870945 4.124408 8.436075 4.630597 8.171754 4.871016 8.850181 2.666549 1.799152 0.000000 6.383546 4.156512 7.127307 2.679579 10.574648 6.654922 3.927516 2.125640 2.689632 6.247851 2.172213 4.979975 1.101883 6.870189 3.435310 7.176247 2.735207 8.170943 4.630644 8.436482 4.124391 8.849930 4.871036 2.666879 5.205279 4.885719 0.000000 7.128770 2.679773 6.377923 4.156333 10.572586 6.654708 3.926304 2.125602 2.686574 6.245788 2.172164 4.977921 1.101885 7.175685 2.735207 6.866622 3.435163 8.435788 4.124307 8.167537 4.630492 8.847883 4.870895 2.665067 4.882181 5.204316 1.799153 0.000000 2.875005 10.392024 5.720579 9.148556 2.925855 12.660189 5.322374 7.268024 7.238577 3.475247 9.442481 4.741179 8.686251 2.181230 10.216808 3.901702 9.694725 1.091853 11.119127 3.453982 10.628784 2.183935 11.287725 6.593170 5.576847 4.822811 8.767550 9.202005 0.000000 10.395691 2.874998 9.135574 5.720488 12.653748 2.925521 7.265744 5.321706 7.235981 9.438127 3.475199 8.682944 4.741061 10.215498 2.181195 9.686302 3.901651 11.117021 1.091829 10.619804 3.453940 11.281943 2.183875 6.591077 8.762043 9.201088 5.576964 4.822733 11.803578 0.000000 5.720483 9.135956 2.874988 10.396402 2.925529 12.653657 5.321955 7.266363 7.236673 3.475198 9.438688 4.741086 8.683782 3.901650 9.686657 2.181197 10.215994 3.453941 10.619938 1.091829 11.117308 2.183875 11.282065 6.591646 4.822698 5.576901 9.201827 8.763304 4.359033 10.963514 0.000000 9.148937 5.720575 10.392735 2.874996 12.660100 2.925862 7.268643 5.322624 7.239265 9.443041 3.475247 8.687081 4.741202 9.695079 3.901700 10.217304 2.181232 10.628919 3.453983 11.119415 1.091854 11.287847 2.183935 6.593736 9.202738 8.768804 4.822777 5.576785 10.975169 4.359033 11.803843 0.000000 C15H8Cl6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440.8766999999998 AuxInfo=1/0/N:18,20,19,21,12,13,22,23,10,11,14,16,15,17,24,5,6,1,3,2,4,9,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14)(16,17)(18,19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1/rA:32ClClClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;;;;s7s10;s8s11;s1s10;s2s11;s3s10;s4s11;s14;s15;s16;s17;s5s18s20;s6s19s21;s7s8s9;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2329271 0.0543366 0.0523062 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= 17020 NPrTT= 82332 LenC2= 12016 LenP2D= 35070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.51D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 271 271 271 271 271 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -3560.46862430514 -3560.42347359341 0.045150711730 -3560.75930828128 -0.335834687871 -3560.25118835439 0.508119926897 -3560.83069896981 -0.579510615426 -3560.88871021275 -0.058011242936 -3560.89202186580 -0.003311653050 -3560.89213832024 -0.000116454437 -3560.89215554686 -0.000017226620 -3560.89243430698 -0.000278760123 -3560.89243416026 0.000000146718 -3560.89243421536 -0.000000055097 -3560.89243669264 -0.000002477286 -3560.89243690553 -0.000000212890 -3560.89243691654 -0.000000011003 -3560.89243691676 -0.000000000218 -3560.89243691684 -0.000000000087 -3560.89243692 17 3.549460635480e+03 -1.385457308630e+04 4.030204469594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 299998 IEndB= 299998 NGot= 402653184 MDV= 402462547 LenX= 402462547 LenY= 402369690 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.17D-14 1.01D-09 XBig12= 5.02D+02 9.61D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.17D-14 1.01D-09 XBig12= 1.25D+02 5.20D+00. 96 vectors produced by pass 2 Test12= 2.17D-14 1.01D-09 XBig12= 1.48D+00 2.41D-01. 96 vectors produced by pass 3 Test12= 2.17D-14 1.01D-09 XBig12= 3.09D-03 8.80D-03. 94 vectors produced by pass 4 Test12= 2.17D-14 1.01D-09 XBig12= 1.26D-06 1.30D-04. 31 vectors produced by pass 5 Test12= 2.17D-14 1.01D-09 XBig12= 2.60D-10 1.84D-06. 3 vectors produced by pass 6 Test12= 2.17D-14 1.01D-09 XBig12= 9.29D-14 4.61D-08. 2 vectors produced by pass 7 Test12= 2.17D-14 1.01D-09 XBig12= 3.16D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 514 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.743 -0.008 248.033 0.000 0.092 187.592 399.835 -0.019 502.858 0.000 0.304 355.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3578.600S 2018-02-12T11:57:56.000+01:00 -100.73042 -100.73042 -100.73042 -100.73041 -100.72949 -100.72949 -18.82362 -18.82361 -18.77447 -10.07811 -10.00522 -10.00522 -10.00521 -10.00520 -10.00377 -10.00377 -9.98202 -9.98202 -9.96749 -9.96749 -9.95443 -9.95442 -9.95441 -9.95441 -9.20938 -9.20938 -9.20937 -9.20937 -9.20844 -9.20844 -7.03535 -7.03535 -7.03534 -7.03534 -7.03446 -7.03446 -7.02136 -7.02135 -7.02135 -7.02135 -7.02086 -7.02086 -7.02085 -7.02085 -7.02040 -7.02040 -7.01990 -7.01990 -1.05411 -0.97373 -0.94797 -0.86217 -0.86150 -0.81905 -0.81844 -0.81794 -0.81793 -0.76499 -0.76456 -0.74146 -0.72794 -0.70175 -0.70175 -0.66880 -0.64207 -0.58115 -0.58108 -0.57488 -0.56355 -0.53961 -0.50190 -0.49112 -0.49088 -0.48838 -0.48471 -0.44680 -0.44109 -0.43841 -0.43029 -0.42216 -0.42122 -0.41586 -0.41516 -0.41299 -0.39776 -0.39692 -0.38101 -0.37466 -0.37328 -0.36438 -0.35700 -0.34982 -0.33878 -0.33820 -0.33761 -0.33422 -0.32199 -0.29778 -0.29743 -0.29717 -0.29692 -0.28864 -0.28807 -0.28573 -0.28550 -0.27284 -0.26780 -0.25586 -0.25151 -0.24933 -0.24925 -0.24414 -0.09304 -0.08508 -0.08121 -0.08092 -0.07377 -0.07347 -0.03572 -0.01684 -0.01660 -0.01570 -0.01570 0.01282 0.03695 0.07599 0.08079 0.08779 0.11028 0.11058 0.11556 0.12026 0.12189 0.13111 0.14974 0.15521 0.15608 0.15906 0.16893 0.17011 0.18008 0.18334 0.21250 0.23107 0.23261 0.23877 0.24511 0.24755 0.24842 0.25262 0.26649 0.27504 0.28846 0.29048 0.29257 0.30778 0.30933 0.31525 0.31669 0.31915 0.31925 0.32128 0.32750 0.32799 0.33204 0.33837 0.35453 0.36299 0.36375 0.37126 0.37755 0.37767 0.38539 0.39130 0.39398 0.39448 0.40323 0.40781 0.42884 0.43204 0.45536 0.46407 0.47526 0.47732 0.48207 0.50033 0.50528 0.51370 0.51444 0.51812 0.54173 0.54238 0.57672 0.58630 0.59012 0.61081 0.61323 0.61536 0.61946 0.62575 0.63068 0.65040 0.65696 0.66096 0.67028 0.67858 0.68139 0.68187 0.69363 0.70906 0.71215 0.72461 0.72742 0.73169 0.74905 0.75270 0.75580 0.76029 0.80277 0.82993 0.83285 0.83921 0.85780 0.86166 0.86218 0.88938 0.89058 0.89927 0.90115 0.92574 0.93043 0.95526 0.97026 0.98248 0.98336 1.00668 1.02460 1.03455 1.05644 1.07865 1.09871 1.10125 1.12734 1.15499 1.16416 1.17362 1.24230 1.24537 1.28847 1.30394 1.34348 1.34831 1.40547 1.62325 1.68387 1.74726 5.84537 5.84569 5.85790 5.85801 5.86202 5.86233 5.87785 5.87834 5.87948 5.87958 5.88431 5.88493 5.89342 5.89344 5.91092 5.91137 5.91578 5.91594 8.73662 8.74144 8.84630 8.84921 8.85003 8.85077 22.23198 22.25827 22.33731 22.47282 22.47364 22.52571 22.53221 22.56590 22.56715 22.62850 22.63325 22.63699 22.63801 22.74549 22.74724 41.47602 41.50020 41.51866 217.62650 217.63224 217.75802 217.76234 217.76291 217.76392 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C C C C C C H H H H H H H H -0.023031 -0.023049 -0.023057 -0.023039 -0.019097 -0.019097 -0.228834 -0.228834 -0.272911 0.659814 0.659816 -0.411201 -0.411202 -0.272589 -0.272631 -0.272634 -0.272592 -0.227456 -0.227415 -0.227414 -0.227454 -0.083999 -0.084000 0.346296 0.257607 0.257575 0.257561 0.257621 0.288802 0.288819 0.288820 0.288803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C C C C C C -0.023031 -0.023049 -0.023057 -0.023039 -0.019097 -0.019097 -0.228834 -0.228834 -0.272911 0.659814 0.659816 0.103981 0.103981 -0.272589 -0.272631 -0.272634 -0.272592 0.061346 0.061404 0.061406 0.061349 -0.083999 -0.084000 0.346296 0.00000 1.16630786e-05 -9.83617026e-04 9.35851779e-02 2.72743238e+02 -7.95350491e-03 2.48033233e+02 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