Gaussian 09 GINC-KIMIK2020 CBGUSER 000051127 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.9397999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s2s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29129.inp" -scrdir="/scratch/" chk=000051127.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 000051127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 15 16 17 10 11 14 15 8 9 7 8 10 9 11 12 13 14 15 16 18 17 19 16 17 20 21 1.7069 1.707 1.7381 1.7378 1.3622 1.362 1.4257 1.3913 1.4072 1.3914 1.4071 1.3937 1.3939 1.4013 1.4013 1.3979 1.0835 1.3979 1.0835 1.3967 1.3968 1.0884 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 6 6 9 5 5 6 5 5 7 1 1 6 2 2 7 8 8 16 9 9 17 3 3 10 4 4 11 12 12 14 13 13 15 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 8 10 10 9 11 11 6 12 12 7 13 13 6 14 14 7 15 15 16 18 18 17 19 19 10 16 16 11 17 17 14 20 20 15 21 21 107.1675 105.9924 135.6279 118.3798 105.9866 135.6305 118.3829 110.4242 125.4485 124.1273 110.4293 125.4567 124.114 123.5116 116.4968 118.7897 123.4574 116.4766 118.8023 116.4653 121.8989 121.6358 116.4725 121.8879 121.6396 122.9867 115.9846 121.0258 123.0104 115.9722 121.0142 121.2121 118.1713 120.6165 121.2141 118.1692 120.6165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 1 1 6 6 2 2 7 7 8 8 18 18 9 9 19 19 3 3 10 10 4 4 11 11 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 12 7 13 9 11 9 11 5 12 5 12 1 14 1 14 5 13 5 13 2 15 2 15 16 18 16 18 17 19 17 19 3 16 3 16 4 17 4 17 14 20 14 20 15 21 15 21 12 20 12 20 13 21 13 21 0.0081 -179.989 -0.0023 179.9996 0.0087 179.9953 -179.9947 -0.0081 -0.0106 179.9866 179.9922 -0.0106 12.9781 179.9972 -167.0257 -0.0065 -0.0041 179.994 -179.9934 0.0047 13.3003 179.9923 -166.7143 -0.0224 -179.9908 -0.0308 0.0124 179.9724 -179.9997 -0.0362 0.0025 179.966 -11.4154 167.9419 -179.3359 0.0214 -11.6712 167.6448 -179.2823 0.0337 0.003 179.8681 -179.9572 -0.0921 0.0085 179.8582 -179.9551 -0.1054 179.3805 -0.4813 -0.0198 -179.8817 179.335 -0.5111 -0.027 -179.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 8001 NPrTT= 39146 LenC2= 6778 LenP2D= 21585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.91D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.01102 0.01983 0.02029 0.02065 0.02081 0.02098 0.02109 0.02120 0.02124 0.02124 0.02139 0.02145 0.02159 0.02172 0.02175 0.02189 0.03187 0.15652 0.15940 0.16000 0.16000 0.21138 0.22556 0.23308 0.24046 0.24500 0.24915 0.25000 0.25000 0.25000 0.25000 0.25846 0.27255 0.31683 0.32234 0.34414 0.34993 0.35004 0.35067 0.35574 0.35590 0.38467 0.40944 0.41794 0.42439 0.44377 0.44941 0.45297 0.45651 0.45836 0.46113 0.46383 0.48019 0.49344 0.51479 0.96181 RFO step: Lambda=-5.02116798D-09. 1 2 0.00010829 0.00000001 0.00000009 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 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 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 3.40283 3.40282 3.42719 3.42719 2.65521 2.65521 2.80640 2.71393 2.69865 2.71393 2.69865 2.64140 2.64140 2.67675 2.67675 2.65471 2.06337 2.65471 2.06337 2.67321 2.67321 2.06499 2.06499 1.84557 1.83693 2.43253 2.01373 1.83693 2.43253 2.01373 1.95268 2.12944 2.20107 1.95268 2.12944 2.20107 2.15141 2.04937 2.08241 2.15141 2.04937 2.08241 2.03808 2.11202 2.13309 2.03808 2.11202 2.13309 2.10895 2.03424 2.13999 2.10895 2.03424 2.13999 2.09109 2.10986 2.08224 2.09109 2.10986 2.08224 0.00010 -3.14157 0.00011 -3.14156 0.00030 -3.14102 -3.14101 0.00086 -0.00025 3.14142 3.14113 -0.00038 0.00049 -3.14144 -3.14079 0.00046 -0.00026 3.14141 3.14114 -0.00038 0.00049 -3.14141 -3.14080 0.00048 -3.14145 0.00012 0.00006 -3.14156 -3.14146 0.00012 0.00005 -3.14156 -0.00043 3.14101 3.14148 -0.00026 -0.00043 3.14102 3.14146 -0.00028 0.00018 -3.14156 -3.14139 0.00006 0.00019 -3.14155 -3.14139 0.00006 3.14137 -0.00008 -0.00008 -3.14153 3.14138 -0.00008 -0.00007 -3.14153 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00006 -0.00006 -0.00010 0.00002 -0.00001 0.00005 0.00003 0.00000 0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00005 0.00003 -0.00001 0.00004 -0.00006 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00006 0.00003 0.00004 0.00000 0.00007 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00006 -0.00008 -0.00009 0.00003 0.00002 0.00005 0.00004 -0.00007 -0.00005 -0.00010 -0.00009 0.00004 0.00003 0.00005 0.00004 -0.00003 -0.00010 -0.00005 -0.00012 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00010 -0.00004 0.00009 -0.00005 0.00005 0.00001 0.00012 -0.00002 0.00001 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00009 0.00006 -0.00003 -0.00006 0.00007 0.00004 -0.00003 -0.00006 0.00004 0.00005 -0.00001 -0.00001 0.00004 0.00004 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00006 -0.00012 -0.00013 -0.00020 0.00005 0.00001 0.00010 0.00007 -0.00007 -0.00003 -0.00015 -0.00011 0.00005 0.00003 0.00010 0.00007 -0.00005 -0.00007 -0.00011 -0.00013 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00012 0.00000 0.00008 0.00002 0.00009 0.00004 0.00011 -0.00003 0.00001 -0.00004 0.00000 -0.00006 -0.00002 -0.00004 0.00000 0.00007 0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00001 -0.00005 3.40287 3.40287 3.42718 3.42718 2.65525 2.65525 2.80631 2.71393 2.69866 2.71393 2.69866 2.64139 2.64139 2.67675 2.67675 2.65472 2.06337 2.65472 2.06337 2.67321 2.67321 2.06498 2.06498 1.84556 1.83695 2.43253 2.01370 1.83695 2.43253 2.01371 1.95266 2.12944 2.20108 1.95266 2.12944 2.20108 2.15139 2.04936 2.08243 2.15139 2.04936 2.08243 2.03808 2.11203 2.13307 2.03808 2.11203 2.13307 2.10899 2.03421 2.13998 2.10899 2.03421 2.13998 2.09109 2.10983 2.08227 2.09109 2.10983 2.08227 0.00008 -3.14155 0.00008 -3.14156 0.00024 -3.14114 -3.14114 0.00067 -0.00021 3.14144 3.14123 -0.00031 0.00042 -3.14147 -3.14094 0.00035 -0.00020 3.14144 3.14123 -0.00031 0.00044 -3.14148 -3.14092 0.00034 -3.14148 0.00010 0.00006 -3.14155 -3.14147 0.00010 0.00007 -3.14155 -0.00039 3.14113 3.14148 -0.00018 -0.00041 3.14111 3.14150 -0.00017 0.00014 -3.14155 -3.14144 0.00006 0.00013 -3.14156 -3.14143 0.00006 3.14144 -0.00005 -0.00008 -3.14158 3.14143 -0.00006 -0.00008 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.000697 0.000108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.982450e-09 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 1 2 3 4 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 15 16 17 10 11 14 15 8 9 7 8 10 9 11 12 13 14 15 16 18 17 19 16 17 20 21 1.8007 1.8007 1.8136 1.8136 1.4051 1.4051 1.4851 1.4361 1.4281 1.4361 1.4281 1.3978 1.3978 1.4165 1.4165 1.4048 1.0919 1.4048 1.0919 1.4146 1.4146 1.0927 1.0927 -DE/DX = 0.0|-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 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 8 7 7 8 6 6 9 5 5 6 5 5 7 1 1 6 2 2 7 8 8 16 9 9 17 3 3 10 4 4 11 12 12 14 13 13 15 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 8 10 10 9 11 11 6 12 12 7 13 13 6 14 14 7 15 15 16 18 18 17 19 19 10 16 16 11 17 17 14 20 20 15 21 21 105.7436 105.2481 139.3738 115.3781 105.2481 139.3737 115.3782 111.8801 122.0079 126.112 111.8801 122.0079 126.112 123.2666 117.4201 119.3134 123.2665 117.4202 119.3133 116.7736 121.0096 122.2168 116.7736 121.0096 122.2168 120.8342 116.5535 122.6123 120.8341 116.5535 122.6123 119.8107 120.8859 119.3035 119.8106 120.8859 119.3035 -DE/DX = 0.0|-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 9 9 8 8 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 5 5 6 6 5 5 7 7 1 1 6 6 2 2 7 7 8 8 18 18 9 9 19 19 3 3 10 10 4 4 11 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 12 7 13 9 11 9 11 5 12 5 12 1 14 1 14 5 13 5 13 2 15 2 15 16 18 16 18 17 19 17 19 3 16 3 16 4 17 4 17 14 20 14 20 15 21 15 21 12 20 12 20 13 21 13 0.0057 -179.9987 0.0061 -179.9981 0.017 -179.9671 -179.9665 0.0495 -0.0144 179.9902 179.9736 -0.0217 0.0283 -179.9913 -179.954 0.0264 -0.0147 179.9897 179.9738 -0.0218 0.0282 -179.9897 -179.9548 0.0273 -179.9916 0.007 0.0034 -179.998 -179.9926 0.0067 0.0026 -179.998 -0.0246 179.9664 179.9938 -0.0151 -0.0244 179.967 179.9925 -0.0161 0.0101 -179.9981 -179.9885 0.0033 0.0108 -179.9973 -179.9885 0.0034 179.9871 -0.0048 -0.0043 -179.9963 179.9875 -0.0045 -0.0042 -DE/DX = 0.0|-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 0 301.9397999999999 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AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s2s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191481 0.000000 3.175551 6.262400 0.000000 6.262402 3.175551 9.128539 0.000000 5.200286 5.200283 5.952910 5.952911 0.000000 2.846580 3.583658 4.138481 5.539284 2.353883 0.000000 3.583662 2.846578 5.539285 4.138482 2.353882 1.485083 0.000000 4.128770 4.919066 4.550047 6.415246 1.405074 1.436150 2.321604 0.000000 4.919069 4.128768 6.415246 4.550048 1.405075 2.321604 1.436149 2.240495 0.000000 1.800698 3.860099 2.815837 6.424465 3.652908 1.428065 2.732050 2.420723 3.747533 0.000000 3.860102 1.800696 6.424466 2.815837 3.652909 2.732050 1.428066 3.747533 2.420724 3.652810 0.000000 4.673518 6.109754 4.076837 7.805054 2.451515 2.526354 3.686347 1.397766 3.581375 2.876512 5.099058 0.000000 6.109757 4.673516 7.805054 4.076839 2.451516 3.686347 2.526353 3.581375 1.397766 5.099058 2.876512 4.852721 0.000000 2.756469 5.267709 1.813591 7.805494 4.139594 2.454887 3.924682 2.737785 4.652065 1.416477 5.006981 2.439358 6.048969 0.000000 5.267712 2.756468 7.805493 1.813592 4.139594 3.924680 2.454886 4.652064 2.737784 5.006980 1.416477 6.048969 2.439358 6.313892 0.000000 4.102768 6.240643 2.753898 8.416250 3.699158 2.878539 4.309959 2.386697 4.606532 2.483416 5.610414 1.404813 5.966303 1.414602 6.763759 0.000000 6.240646 4.102767 8.416250 2.753899 3.699159 4.309959 2.878538 4.606532 2.386697 5.610413 2.483416 5.966302 1.404814 6.763760 1.414602 6.928744 0.000000 5.765407 7.067880 4.944942 8.500721 2.717080 3.503006 4.477613 2.172217 4.056216 3.967971 5.905592 1.091891 5.158281 3.444513 6.703211 2.191175 6.410136 0.000000 7.067884 5.765406 8.500721 4.944943 2.717081 4.477614 3.503005 4.056217 2.172217 5.905592 3.967971 5.158282 1.091891 6.703212 3.444513 6.410137 2.191175 5.237400 0.000000 4.923222 7.282167 2.840172 9.508920 4.616381 3.970676 5.400363 3.393135 5.632580 3.459062 6.702155 2.177984 6.965800 2.169867 7.852962 1.092743 7.981332 2.547903 7.330821 0.000000 7.282170 4.923221 9.508920 2.840173 4.616382 5.400363 3.970675 5.632580 3.393135 6.702155 3.459062 6.965800 2.177984 7.852962 2.169867 7.981332 1.092743 7.330821 2.547903 9.021486 0.000000 0.5923350 0.2036304 0.1515361 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= 196 196 196 196 196 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 8001 NPrTT= 39146 LenC2= 6708 LenP2D= 21241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.85D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2373.81579094022 -2373.82947696056 -0.013686020337 -2373.98375050224 -0.154273541678 -2373.97603333189 0.007717170350 -2374.04418249087 -0.068149158978 -2374.05910094687 -0.014918455999 -2374.05956163688 -0.000460690014 -2374.05960099283 -0.000039355951 -2374.05961017238 -0.000009179549 -2374.05971580505 -0.000105632665 -2374.05971560318 0.000000201869 -2374.05971581751 -0.000000214329 -2374.05971632356 -0.000000506053 -2374.05971637494 -0.000000051381 -2374.05971637650 -0.000000001559 -2374.05971637670 -0.000000000203 -2374.05971637674 -0.000000000042 -2374.05971637675 -0.000000000004 -2374.05971638 18 2.367894992364e+03 -8.878114386639e+03 2.505181559225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283362. IVT= 153412 IEndB= 153412 NGot= 939524096 MDV= 693937595 LenX= 693937595 LenY= 693893054 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.19159103e-04 -1.32835707e+00 -9.47305912e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.001242655 0.048157778 0.008037670 -0.001253949 0.048239737 -0.008049614 0.023891930 0.024876989 0.000512296 -0.023951487 0.025002509 -0.000505511 0.000111294 -0.049533850 -0.000034227 0.013119489 0.028240138 -0.003981957 -0.013094660 0.027990774 0.004078670 0.029928576 -0.007683456 -0.003293568 -0.030150690 -0.007508277 0.003351534 0.013956194 -0.024946733 0.007142121 -0.014081393 -0.024884026 -0.007360999 -0.002305362 -0.003866308 0.000414299 0.002473824 -0.003888199 -0.000407841 -0.010546312 -0.018001758 -0.004299921 0.010639947 -0.018232067 0.004375769 0.004955739 -0.018326208 -0.002667292 -0.004967212 -0.018221060 0.002698891 0.000894434 -0.005772476 0.000375250 -0.000901019 -0.005759835 -0.000391239 0.004198312 0.002049559 -0.000055432 -0.004160312 0.002066769 0.000061099 0.049533850 0.016457845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2374.09079756630 -2374.09081157768 -0.000014011381 -2374.09081163523 -0.000000057545 -2374.09081164396 -0.000000008733 -2374.09081169186 -0.000000047902 -2374.09081169301 -0.000000001147 -2374.09081169302 -0.000000000013 -2374.09081169305 -0.000000000027 -2374.09081169 8 2.366405963348e+03 -8.777900146343e+03 2.455980513727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283362. IVT= 153412 IEndB= 153412 NGot= 939524096 MDV= 693937595 LenX= 693937595 LenY= 693893054 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720623 -100.720623 -100.719539 -100.719539 -18.854326 -10.002835 -10.002820 -10.000201 -10.000182 -9.992532 -9.992521 -9.971185 -9.971038 -9.948586 -9.948576 -9.944745 -9.944737 -9.199876 -9.199852 -9.198489 -9.198480 -7.026214 -7.026207 -7.024711 -7.024711 -7.011930 -7.011924 -7.010735 -7.010716 -7.010381 -7.010381 -7.009785 -7.009785 -1.051152 -0.853129 -0.848356 -0.796415 -0.791723 -0.787772 -0.786669 -0.743521 -0.701095 -0.691932 -0.676495 -0.618292 -0.587899 -0.565895 -0.560190 -0.508504 -0.501421 -0.476101 -0.443068 -0.440484 -0.440457 -0.437140 -0.422851 -0.420735 -0.389222 -0.382540 -0.377935 -0.375409 -0.373393 -0.358986 -0.340708 -0.320791 -0.314955 -0.309216 -0.304997 -0.293839 -0.290655 -0.277519 -0.276674 -0.253537 -0.239871 -0.232341 -0.221834 -0.101350 -0.068614 -0.061599 -0.057431 -0.051803 -0.041121 -0.002794 0.008169 0.052107 0.054621 0.087440 0.092714 0.106613 0.124193 0.135568 0.137425 0.150984 0.158809 0.168636 0.178194 0.211898 0.216717 0.230621 0.232445 0.241276 0.241809 0.256529 0.275374 0.295594 0.303420 0.306257 0.311094 0.322974 0.323121 0.334828 0.344940 0.349927 0.349956 0.357738 0.361145 0.362878 0.373956 0.376668 0.382724 0.399750 0.403725 0.409471 0.440968 0.448272 0.449625 0.462822 0.478537 0.486596 0.495754 0.514496 0.517569 0.552373 0.554882 0.566592 0.586090 0.596321 0.611679 0.622628 0.627785 0.630674 0.664765 0.675477 0.675680 0.699007 0.700872 0.708380 0.714224 0.738875 0.743932 0.745266 0.786196 0.814744 0.822567 0.831731 0.886343 0.904555 0.914050 0.936507 0.937218 0.965080 0.967845 0.988083 1.016481 1.069031 1.089392 1.109895 1.117239 1.150816 1.165081 1.170159 1.206662 1.213240 1.260556 1.391688 1.393122 1.748588 5.827856 5.830240 5.852349 5.868788 5.872176 5.873300 5.891648 5.899965 5.903395 5.923761 5.926088 6.057936 8.710453 8.783814 8.899833 8.947018 22.201624 22.407578 22.499812 22.509455 22.533552 22.561007 22.583181 22.641668 22.647564 22.688854 22.743476 22.761212 41.513148 217.604946 217.684449 217.812228 217.865400 137.016684 137.016741 137.016838 137.016866 29.115068 15.955208 15.956923 15.952063 15.954116 15.955177 15.956395 15.954705 15.952952 15.954263 15.955266 15.953575 15.954438 21.397817 21.397832 21.398218 21.398196 20.477941 20.478066 20.478621 20.478624 20.497198 20.497326 20.497885 20.498305 20.497832 20.497833 20.498092 20.498098 2.480425 1.921066 1.908430 2.539523 2.233436 2.311016 2.688691 1.996690 2.219047 1.969275 2.275794 1.679037 2.008193 1.708614 1.754246 1.641283 1.450038 1.697415 1.518535 1.319427 1.857742 1.762166 1.637992 1.933716 1.945986 1.148258 1.957693 1.755915 1.490154 1.872001 2.075188 1.643785 1.555158 2.198712 2.071278 2.055831 2.348063 2.499277 1.768093 2.749297 1.912975 1.591018 1.927342 1.567101 1.716895 2.684101 1.862486 2.710866 1.587566 2.954400 3.046092 2.139183 1.926751 1.515013 2.054575 1.634997 1.556424 1.456304 1.775292 1.330180 2.075553 1.183085 1.267061 1.664931 1.358576 1.248128 1.928435 1.428462 1.489326 1.288426 2.094052 1.352614 1.385321 2.102978 1.945156 1.623055 1.419946 1.428250 2.083403 1.452267 2.140708 2.482771 1.474595 1.434908 2.358694 2.366344 1.539298 2.205386 2.116600 2.341868 1.594766 1.552300 2.117639 2.435258 2.632667 2.498032 2.765163 1.681557 2.718991 2.237570 1.618763 2.597201 3.179187 3.185616 2.728980 3.111392 3.170410 3.018565 2.791890 3.136053 2.908652 3.159882 2.590726 2.903999 2.487515 2.733416 3.178920 2.605657 2.836028 2.489704 2.675563 2.576626 2.871392 2.948368 3.042523 3.094323 2.911610 2.889664 2.903554 2.963593 3.283540 3.378547 3.007495 3.253185 3.040620 2.705319 3.334762 2.967378 3.264608 3.923233 3.789281 3.038299 3.146584 5.482940 16.527613 16.521732 16.518225 16.532696 16.575767 16.516186 16.578659 16.512233 16.588339 16.568474 16.514732 16.506424 34.823666 34.850054 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0.02396 0.09059 -0.02193 0.08112 0.03381 -0.05861 -0.05712 -0.01659 -0.04635 -0.03105 -0.03083 0.02816 0.01260 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22398 0.97513 1.00928 1.09739 0.91659 1.80422 1.78082 1.80217 0.22670 0.22902 0.22760 0.94776 0.64473 0.91331 0.92613 0.53747 0.95692 0.74385 1.22398 0.97513 1.00928 1.09739 0.91659 1.80422 1.78082 1.80217 0.22670 0.22902 0.22760 0.94775 0.64474 0.91331 0.92612 0.53747 0.95692 0.74384 1.22400 0.97485 1.00990 1.09292 0.92370 1.78934 1.79537 1.80257 0.22833 0.22767 0.22775 0.75349 0.83181 0.91654 0.69111 0.79765 0.97260 0.74384 1.22400 0.97485 1.00990 1.09292 0.92370 1.78934 1.79537 1.80257 0.22833 0.22767 0.22775 0.75352 0.83179 0.91654 0.69115 0.79761 0.97260 1.13237 0.85926 0.95510 0.90171 0.98391 1.18222 1.26236 0.17718 0.33435 0.45431 1.17427 0.81387 0.74535 0.43470 0.89118 0.89467 0.83797 -0.17581 -0.22072 0.22543 1.17427 0.81387 0.74535 0.43470 0.89118 0.89467 0.83797 -0.17579 -0.22074 0.22543 1.17440 0.81378 0.77195 0.35315 0.85509 0.85369 0.84173 -0.04887 0.02700 0.20509 1.17440 0.81378 0.77195 0.35315 0.85511 0.85367 0.84173 -0.04888 0.02701 0.20509 1.17441 0.81388 0.72766 0.79389 0.92152 0.78028 0.84739 -0.00269 -0.01607 0.24521 1.17441 0.81388 0.72766 0.79389 0.92152 0.78029 0.84739 -0.00269 -0.01607 0.24521 1.17430 0.81413 0.74833 0.54927 0.90128 0.95487 0.78830 0.04828 0.14761 0.23450 1.17430 0.81413 0.74833 0.54927 0.90128 0.95487 0.78830 0.04828 0.14760 0.23450 1.17443 0.81393 0.73857 0.67759 0.82458 0.87089 0.85311 -0.08738 0.01814 0.25034 1.17443 0.81393 0.73857 0.67759 0.82460 0.87087 0.85311 -0.08738 0.01814 0.25034 1.17438 0.81408 0.75412 0.53821 0.95566 0.89040 0.76740 0.14468 -0.06073 0.22572 1.17438 0.81408 0.75412 0.53821 0.95566 0.89040 0.76740 0.14468 -0.06074 0.22572 0.50913 0.21883 0.50913 0.21883 0.50967 0.22206 0.50967 0.22206 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.036938 0.036939 -0.003463 -0.003464 -0.242765 0.379071 0.379070 0.152987 0.152987 -0.285487 -0.285489 -0.360874 -0.360874 -0.134188 -0.134187 -0.203915 -0.203916 0.272039 0.272039 0.268277 0.268277 0.00000 -7.98614549e-05 -1.60472537e+00 -1.11078019e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -4.0788 -0.0003 4.0788 -119.0960 -121.6124 -126.7646 0.0000 -0.0214 0.0008 3.3950 0.8786 -4.2736 0.0000 -0.0214 0.0008 -0.0112 -185.5165 0.0310 0.0048 -119.1939 0.0052 -0.0004 -55.0597 0.0084 0.1391 -5813.3448 -2182.1439 -136.3782 0.1024 5.0455 0.0891 -0.0494 5.9544 -0.0652 -1300.6379 -1057.4983 -416.6559 -0.0055 1.7024 0.0329 0 -2374.0908117 9.259E-9 1.014E-5 2.5241144,0.6532361,-3.1773505,-0.0000333,-0.0158806,0.0006058 C01 [X(C12H4Cl4O1)] -0.0000799 -1.6047254 -0.0001111 @ -0.000006151 0.000009092 -0.000000161 0.000006317 0.000009688 -0.000000475 -0.000000178 -0.000006136 -0.000000789 0.000000338 -0.000006523 0.000000536 -0.000000131 -0.000016822 -0.000000010 -0.000040944 -0.000001069 0.000000640 0.000040944 -0.000000199 -0.000000794 0.000021014 0.000011804 0.000000383 -0.000020936 0.000011370 -0.000001040 0.000004316 -0.000016942 -0.000002379 -0.000003924 -0.000017963 0.000004361 -0.000007195 -0.000003790 -0.000000060 0.000007158 -0.000003683 0.000000746 -0.000002271 0.000012080 0.000003437 0.000001578 0.000012650 -0.000003739 0.000006869 0.000006117 0.000000269 -0.000006776 0.000006010 -0.000000777 0.000001991 0.000001080 -0.000000273 -0.000001999 0.000001080 0.000000268 -0.000001788 -0.000003917 -0.000000681 0.000001768 -0.000003925 0.000000538 301.9397999999999 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s2s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000051127 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H4Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.9397999999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s2s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29782.inp" -scrdir="/scratch/" chk=000051127-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 000051127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000041 0.000010 0.003584 0.000740 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.170472e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.4228116898 210 472 210 76 76 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 21 21 21 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 0 301.9397999999999 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s2s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191481 0.000000 3.175552 6.262401 0.000000 6.262402 3.175551 9.128540 0.000000 5.200286 5.200284 5.952909 5.952911 0.000000 2.846580 3.583658 4.138481 5.539284 2.353883 0.000000 3.583662 2.846578 5.539284 4.138482 2.353882 1.485083 0.000000 4.128771 4.919066 4.550048 6.415246 1.405074 1.436150 2.321604 0.000000 4.919069 4.128768 6.415246 4.550048 1.405075 2.321605 1.436149 2.240495 0.000000 1.800698 3.860100 2.815837 6.424466 3.652908 1.428066 2.732051 2.420724 3.747533 0.000000 3.860102 1.800695 6.424466 2.815837 3.652909 2.732050 1.428066 3.747533 2.420724 3.652810 0.000000 4.673518 6.109754 4.076837 7.805054 2.451515 2.526354 3.686347 1.397766 3.581375 2.876512 5.099058 0.000000 6.109758 4.673516 7.805054 4.076839 2.451517 3.686348 2.526353 3.581375 1.397766 5.099058 2.876513 4.852721 0.000000 2.756470 5.267709 1.813592 7.805494 4.139594 2.454886 3.924681 2.737785 4.652065 1.416477 5.006980 2.439358 6.048969 0.000000 5.267712 2.756468 7.805494 1.813592 4.139595 3.924681 2.454886 4.652064 2.737785 5.006981 1.416477 6.048969 2.439358 6.313892 0.000000 4.102769 6.240643 2.753898 8.416250 3.699157 2.878539 4.309959 2.386697 4.606532 2.483416 5.610413 1.404813 5.966303 1.414602 6.763759 0.000000 6.240646 4.102767 8.416250 2.753898 3.699160 4.309959 2.878538 4.606532 2.386697 5.610414 2.483417 5.966303 1.404814 6.763760 1.414602 6.928744 0.000000 5.765408 7.067880 4.944941 8.500722 2.717080 3.503006 4.477613 2.172217 4.056217 3.967971 5.905592 1.091891 5.158281 3.444513 6.703212 2.191174 6.410137 0.000000 7.067884 5.765406 8.500721 4.944944 2.717081 4.477614 3.503005 4.056216 2.172217 5.905593 3.967972 5.158281 1.091891 6.703212 3.444514 6.410136 2.191176 5.237400 0.000000 4.923222 7.282167 2.840171 9.508920 4.616381 3.970676 5.400363 3.393135 5.632580 3.459062 6.702154 2.177984 6.965800 2.169866 7.852961 1.092743 7.981332 2.547902 7.330820 0.000000 7.282170 4.923220 9.508920 2.840173 4.616382 5.400363 3.970675 5.632579 3.393135 6.702155 3.459062 6.965799 2.177983 7.852961 2.169867 7.981331 1.092743 7.330820 2.547903 9.021485 0.000000 C12H4Cl4O 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 0 301.9397999999999 AuxInfo=1/0/N:16,17,12,13,14,15,8,9,6,7,10,11,3,4,1,2,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s5s6;s5s7;s1s6;s2s7;s8;s9;s3s10;s4s11;s12s14;s13s15;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5923350 0.2036304 0.1515360 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= 8001 NPrTT= 39146 LenC2= 6708 LenP2D= 21241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.85D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 197 197 197 197 197 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2373.88509238240 -2373.88555486374 -0.000462481344 -2374.01322033642 -0.127665472680 -2374.00540001373 0.007820322693 -2374.06885194993 -0.063451936201 -2374.08993845292 -0.021086502986 -2374.09043432191 -0.000495868995 -2374.09048906778 -0.000054745871 -2374.09050632349 -0.000017255710 -2374.09081120217 -0.000304878675 -2374.09081117686 0.000000025303 -2374.09081122710 -0.000000050238 -2374.09081163461 -0.000000407509 -2374.09081169153 -0.000000056917 -2374.09081169286 -0.000000001336 -2374.09081169302 -0.000000000161 -2374.09081169305 -0.000000000025 -2374.09081169308 -0.000000000034 -2374.09081169 18 2.366405962636e+03 -8.777900054488e+03 2.455980468469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283698. IVT= 153748 IEndB= 153748 NGot= 939524096 MDV= 693937259 LenX= 693937259 LenY= 693892718 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= 22155 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250136637. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.54D-14 1.52D-09 XBig12= 6.53D+02 1.71D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.54D-14 1.52D-09 XBig12= 1.21D+02 1.92D+00. 63 vectors produced by pass 2 Test12= 1.54D-14 1.52D-09 XBig12= 1.73D+00 1.90D-01. 63 vectors produced by pass 3 Test12= 1.54D-14 1.52D-09 XBig12= 4.69D-03 9.70D-03. 63 vectors produced by pass 4 Test12= 1.54D-14 1.52D-09 XBig12= 1.95D-06 1.67D-04. 23 vectors produced by pass 5 Test12= 1.54D-14 1.52D-09 XBig12= 2.48D-10 1.94D-06. 2 vectors produced by pass 6 Test12= 1.54D-14 1.52D-09 XBig12= 2.99D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 340 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.730 0.000 196.412 0.025 0.000 60.415 495.418 0.000 448.710 0.072 0.000 88.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1277.800S 2017-05-16T05:55:05.000+02:00 -100.72062 -100.72062 -100.71954 -100.71954 -18.85433 -10.00284 -10.00282 -10.00020 -10.00018 -9.99253 -9.99252 -9.97119 -9.97104 -9.94859 -9.94858 -9.94474 -9.94474 -9.19988 -9.19985 -9.19849 -9.19848 -7.02621 -7.02621 -7.02471 -7.02471 -7.01193 -7.01192 -7.01074 -7.01072 -7.01038 -7.01038 -7.00979 -7.00978 -1.05115 -0.85313 -0.84836 -0.79641 -0.79172 -0.78777 -0.78667 -0.74352 -0.70110 -0.69193 -0.67650 -0.61829 -0.58790 -0.56590 -0.56019 -0.50850 -0.50142 -0.47610 -0.44307 -0.44048 -0.44046 -0.43714 -0.42285 -0.42074 -0.38922 -0.38254 -0.37793 -0.37541 -0.37339 -0.35899 -0.34071 -0.32079 -0.31496 -0.30922 -0.30500 -0.29384 -0.29065 -0.27752 -0.27667 -0.25354 -0.23987 -0.23234 -0.22183 -0.10135 -0.06861 -0.06160 -0.05743 -0.05180 -0.04112 -0.00279 0.00817 0.05211 0.05462 0.08744 0.09271 0.10661 0.12419 0.13557 0.13743 0.15098 0.15881 0.16864 0.17819 0.21190 0.21672 0.23062 0.23245 0.24128 0.24181 0.25653 0.27537 0.29559 0.30342 0.30626 0.31109 0.32297 0.32312 0.33483 0.34494 0.34993 0.34996 0.35774 0.36114 0.36288 0.37396 0.37667 0.38272 0.39975 0.40372 0.40947 0.44097 0.44827 0.44962 0.46282 0.47854 0.48660 0.49575 0.51450 0.51757 0.55237 0.55488 0.56659 0.58609 0.59632 0.61168 0.62263 0.62778 0.63067 0.66477 0.67548 0.67568 0.69901 0.70087 0.70838 0.71422 0.73888 0.74393 0.74527 0.78620 0.81474 0.82257 0.83173 0.88634 0.90455 0.91405 0.93651 0.93722 0.96508 0.96784 0.98808 1.01648 1.06903 1.08939 1.10990 1.11724 1.15082 1.16508 1.17016 1.20666 1.21324 1.26056 1.39169 1.39312 1.74859 5.82786 5.83024 5.85235 5.86879 5.87218 5.87330 5.89165 5.89996 5.90339 5.92376 5.92609 6.05794 8.71045 8.78381 8.89983 8.94702 22.20162 22.40758 22.49981 22.50946 22.53355 22.56101 22.58318 22.64167 22.64756 22.68885 22.74348 22.76121 41.51315 217.60495 217.68445 217.81223 217.86540 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 Cl Cl Cl Cl O C C C C C C C C C C C C H H H H 0.036937 0.036939 -0.003464 -0.003464 -0.242765 0.379070 0.379071 0.152986 0.152987 -0.285487 -0.285489 -0.360875 -0.360874 -0.134187 -0.134187 -0.203916 -0.203916 0.272040 0.272040 0.268277 0.268277 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 Cl Cl Cl Cl O C C C C C C C C C C C C 0.036937 0.036939 -0.003464 -0.003464 -0.242765 0.379070 0.379071 0.152986 0.152987 -0.285487 -0.285489 -0.088835 -0.088835 -0.134187 -0.134187 0.064361 0.064361 0.00000 2.42058046e-06 1.60472497e+00 1.00078856e-05 2.72730457e+02 3.94247488e-06 1.96412099e+02 2.54334114e-02 1.12301739e-05 6.04146048e+01 -2.7842 -0.0022 -0.0016 0.0006 2.9612 5.4935 18.3616 45.8553 87.0637 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2414 45.8546 87.0633 126.8778 162.6110 177.6412 197.7906 219.4608 237.1008 275.4629 278.4929 317.9766 358.2910 368.4760 378.5050 425.6081 462.5699 495.6191 530.8610 532.2395 563.0163 589.0791 599.9335 657.9742 690.2806 694.3228 718.7813 758.4622 803.7862 807.9294 818.8252 887.7600 904.2527 939.1600 939.7136 1011.2522 1112.6200 1119.5639 1121.2164 1152.3555 1175.9619 1226.0790 1234.3809 1355.0822 1376.1849 1379.6868 1391.5972 1411.0514 1438.0202 1550.8499 1563.4642 1593.6970 1631.4975 3174.5555 3174.7693 3193.4106 3193.4930 18.3477 23.8128 8.8449 25.4678 6.0733 23.3916 8.9705 22.0663 30.0153 20.5634 6.2881 5.9434 17.0228 8.9640 9.4117 11.2923 8.3251 4.3870 7.9178 4.5798 5.5661 5.5826 5.5948 10.5826 8.9198 8.6598 7.0502 9.1233 1.3855 1.3977 7.5552 10.4338 9.6918 1.3316 1.3339 8.6352 1.7726 1.3797 3.8680 2.6587 2.2062 3.2481 4.3382 5.1124 3.6252 6.2810 3.9192 3.1095 6.6443 7.3701 7.4898 8.8292 9.1352 1.0891 1.0892 1.0985 1.0986 0.0036 0.0295 0.0395 0.2416 0.0946 0.4349 0.2068 0.6262 0.9942 0.9193 0.2873 0.3541 1.2875 0.7171 0.7944 1.2052 1.0495 0.6349 1.3147 0.7644 1.0396 1.1414 1.1864 2.6994 2.5041 2.4597 2.1461 3.0922 0.5274 0.5375 2.9845 4.8449 4.6691 0.6920 0.6940 5.2028 1.2929 1.0189 2.8650 2.0802 1.7976 2.8768 3.8945 5.5311 4.0452 7.0443 4.4717 3.6477 8.0953 10.4439 10.7869 13.2125 14.3266 6.4667 6.4684 6.6005 6.6015 0.0000 0.0308 0.0000 0.1674 3.7635 0.1616 1.6640 0.1757 0.0322 0.0017 0.0000 0.0000 3.1086 4.4554 0.0716 0.1013 15.6916 2.3304 0.2216 0.0000 6.1755 7.4554 0.0000 69.8240 1.0245 1.9814 0.5510 0.0000 0.0000 109.8388 18.1551 42.1234 4.4946 0.0000 0.7899 105.3731 2.9712 3.9133 62.5615 2.6830 0.0036 116.6805 1.8819 24.9964 4.8332 0.9345 119.8333 111.6280 6.3869 7.0784 4.5963 6.2575 0.5942 0.0052 0.0085 0.0826 0.5134 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.47 0.00 0.00 -0.47 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 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