Gaussian 09 GINC-KIMIK2032 CBGUSER 000114991 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.8249999999999 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,3,4,1,2,5,6/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/rA:18ClClClClClClC3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5s9;s6s10s13;s11;s12s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6485.inp" -scrdir="/scratch/" chk=000114991.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 13 15 15 16 9 10 11 12 13 14 8 9 11 10 12 13 14 15 16 14 16 17 18 1.7082 1.7082 1.7189 1.7189 1.7032 1.7032 1.4421 1.4349 1.4317 1.4349 1.4317 1.3805 1.3805 1.3789 1.3789 1.4174 1.4099 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 10 1 1 7 2 2 8 3 3 7 4 4 8 5 5 9 6 6 10 11 11 16 12 12 15 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 9 11 11 10 12 12 7 13 13 8 14 14 7 15 15 8 16 16 9 14 14 10 13 13 16 17 17 15 18 18 118.3827 117.8354 123.7819 118.3833 117.8358 123.7809 123.0356 115.5501 121.4144 123.0348 115.5509 121.4143 122.5615 115.0428 122.3958 122.5606 115.0435 122.3959 121.0052 118.7921 120.2027 121.0054 118.792 120.2026 119.7687 121.0625 119.1688 119.7684 121.0626 119.1689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 8 8 3 3 7 7 4 4 8 8 5 5 9 9 11 11 17 17 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 10 12 10 12 1 13 1 13 3 15 3 15 2 14 2 14 4 16 4 16 5 14 5 14 6 13 6 13 16 17 16 17 15 18 15 18 6 10 6 10 12 18 12 18 -0.0069 179.9892 179.9918 -0.0122 -179.9728 0.0078 0.0286 -179.9908 -179.9787 0.0123 0.0198 -179.9891 179.9959 0.0012 0.0001 -179.9946 179.9999 0.0059 -0.0043 -179.9983 -0.0181 179.9792 179.9999 -0.0028 0.0075 -179.9912 -179.9975 0.0039 179.9863 -0.0098 -0.0054 179.9985 -179.9933 0.0061 0.0012 -179.9995 -0.0045 179.9942 179.9982 -0.0032 -0.0016 179.9991 179.9946 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 36382 LenC2= 6395 LenP2D= 19510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.30D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01620 0.01627 0.01640 0.01887 0.01890 0.01929 0.01950 0.01962 0.01988 0.02084 0.02114 0.02135 0.02169 0.02212 0.02249 0.15469 0.16000 0.16779 0.22491 0.24593 0.25000 0.25000 0.25000 0.25000 0.25000 0.25051 0.25312 0.26177 0.31317 0.32550 0.33711 0.34347 0.34376 0.34817 0.34924 0.35512 0.36800 0.38401 0.38931 0.39283 0.39862 0.43137 0.47278 0.47591 0.47642 0.49299 0.58400 0.88297 RFO step: Lambda=-2.65324745D-06. 1 2 0.00082901 0.00000038 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.41841 3.41840 3.44910 3.44909 3.40165 3.40164 2.81671 2.73521 2.73471 2.73532 2.73483 2.64426 2.64427 2.63112 2.63114 2.68735 2.66232 2.06409 2.06409 2.05450 2.04753 2.18116 2.05434 2.04738 2.18146 2.15098 2.00415 2.12806 2.15121 2.00391 2.12807 2.20229 1.94675 2.13414 2.20249 1.94655 2.13414 2.11248 2.07004 2.10067 2.11241 2.07004 2.10074 2.10156 2.08977 2.09185 2.10162 2.08974 2.09182 -0.00048 3.14112 3.14113 -0.00045 -3.14079 0.00052 0.00078 -3.14110 -3.14083 0.00045 0.00078 -3.14112 -3.14139 0.00014 0.00018 -3.14147 -3.14139 0.00016 0.00021 -3.14142 -0.00037 3.14115 3.14148 -0.00018 0.00006 -3.14144 -3.14148 0.00021 3.14119 -0.00032 -0.00013 3.14154 -3.14146 0.00000 0.00017 -3.14156 -0.00018 3.14133 3.14149 -0.00019 -0.00019 3.14154 3.14132 -0.00014 -0.00003 -0.00002 0.00030 0.00030 -0.00036 -0.00035 0.00055 0.00017 -0.00004 0.00000 -0.00021 0.00026 0.00025 0.00020 0.00016 0.00045 0.00001 -0.00002 -0.00003 -0.00006 -0.00015 0.00020 0.00009 0.00000 -0.00009 0.00000 0.00002 -0.00002 -0.00023 0.00024 -0.00001 -0.00003 -0.00006 0.00009 -0.00023 0.00013 0.00011 0.00000 -0.00003 0.00003 0.00006 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00005 0.00001 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 0.00000 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 0.00011 0.00011 0.00030 0.00030 -0.00001 -0.00001 0.00024 -0.00014 -0.00029 -0.00012 -0.00027 -0.00005 -0.00005 0.00006 0.00007 0.00045 0.00018 -0.00005 -0.00005 -0.00001 -0.00007 0.00008 -0.00003 -0.00010 0.00013 -0.00017 0.00007 0.00010 -0.00013 0.00003 0.00011 -0.00034 0.00011 0.00023 -0.00030 0.00007 0.00023 -0.00032 0.00041 -0.00009 -0.00033 0.00041 -0.00008 -0.00015 0.00003 0.00012 -0.00014 0.00002 0.00012 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 0.00101 0.00102 -0.00110 -0.00107 0.00152 0.00045 -0.00015 -0.00004 -0.00064 0.00035 0.00031 0.00033 0.00022 0.00066 -0.00011 -0.00006 -0.00006 -0.00042 -0.00072 0.00115 0.00025 -0.00008 -0.00016 0.00024 -0.00028 0.00004 -0.00076 0.00075 0.00001 0.00004 -0.00066 0.00062 -0.00084 0.00023 0.00061 0.00020 -0.00041 0.00021 0.00049 -0.00041 -0.00008 -0.00008 -0.00008 0.00016 -0.00035 0.00005 0.00030 -0.00015 -0.00014 -0.00016 -0.00015 0.00019 0.00012 0.00020 0.00013 0.00020 0.00011 0.00019 0.00010 0.00014 0.00008 0.00013 0.00007 0.00012 0.00009 0.00013 0.00010 -0.00007 -0.00007 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00008 -0.00008 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00004 -0.00007 -0.00005 0.00002 0.00006 0.00131 0.00132 -0.00110 -0.00108 0.00176 0.00032 -0.00044 -0.00016 -0.00091 0.00030 0.00026 0.00039 0.00028 0.00110 0.00007 -0.00011 -0.00011 -0.00043 -0.00080 0.00123 0.00021 -0.00018 -0.00003 0.00007 -0.00021 0.00014 -0.00089 0.00078 0.00011 -0.00030 -0.00055 0.00085 -0.00115 0.00030 0.00084 -0.00012 0.00000 0.00012 0.00016 0.00000 -0.00016 -0.00023 -0.00005 0.00029 -0.00049 0.00007 0.00041 -0.00016 -0.00015 -0.00017 -0.00016 0.00020 0.00013 0.00021 0.00014 0.00021 0.00012 0.00020 0.00011 0.00015 0.00009 0.00014 0.00007 0.00013 0.00009 0.00014 0.00011 -0.00008 -0.00008 -0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00009 -0.00008 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00004 -0.00007 -0.00005 3.41843 3.41846 3.45041 3.45041 3.40055 3.40056 2.81846 2.73553 2.73427 2.73517 2.73391 2.64456 2.64453 2.63151 2.63143 2.68845 2.66239 2.06398 2.06398 2.05406 2.04673 2.18239 2.05455 2.04720 2.18143 2.15104 2.00394 2.12820 2.15031 2.00469 2.12818 2.20199 1.94620 2.13499 2.20135 1.94686 2.13498 2.11235 2.07004 2.10079 2.11256 2.07005 2.10058 2.10133 2.08972 2.09214 2.10114 2.08982 2.09223 -0.00065 3.14097 3.14096 -0.00061 -3.14059 0.00065 0.00099 -3.14096 -3.14062 0.00058 0.00098 -3.14101 -3.14125 0.00022 0.00032 -3.14140 -3.14127 0.00025 0.00035 -3.14132 -0.00045 3.14107 3.14147 -0.00019 0.00002 -3.14147 -3.14145 0.00024 3.14111 -0.00040 -0.00014 3.14154 -3.14147 -0.00003 0.00019 -3.14156 -0.00024 3.14125 3.14143 -0.00027 -0.00026 3.14149 3.14125 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000546 0.000127 0.003959 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.463481e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 13 15 15 16 9 10 11 12 13 14 8 9 11 10 12 13 14 15 16 14 16 17 18 1.8089 1.8089 1.8252 1.8252 1.8001 1.8001 1.4905 1.4474 1.4471 1.4475 1.4472 1.3993 1.3993 1.3923 1.3923 1.4221 1.4088 1.0923 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-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 8 8 9 7 7 10 1 1 7 2 2 8 3 3 7 4 4 8 5 5 9 6 6 10 11 11 16 12 12 15 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 9 11 11 10 12 12 7 13 13 8 14 14 7 15 15 8 16 16 9 14 14 10 13 13 16 17 17 15 18 18 117.7139 117.3146 124.9714 117.7052 117.3062 124.9887 123.2418 114.8293 121.9288 123.2551 114.8157 121.9292 126.1821 111.5408 122.2772 126.1936 111.5291 122.2773 121.0359 118.6046 120.3595 121.032 118.6046 120.3633 120.4107 119.7351 119.8542 120.4141 119.7333 119.8526 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 1 1 7 7 2 2 8 8 3 3 7 7 4 4 8 8 5 5 9 9 11 11 17 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 10 12 10 12 1 13 1 13 3 15 3 15 2 14 2 14 4 16 4 16 5 14 5 14 6 13 6 13 16 17 16 17 15 18 15 18 6 10 6 10 12 18 12 -0.0277 179.973 179.9734 -0.0259 -179.9539 0.0296 0.045 -179.9715 -179.9565 0.026 0.0447 -179.9729 -179.9887 0.0077 0.0106 -179.993 -179.9886 0.009 0.0122 -179.9902 -0.0214 179.9744 179.9938 -0.0104 0.0034 -179.9913 -179.9933 0.012 179.9771 -0.0181 -0.0076 179.9971 -179.9922 0.0 0.0098 -179.9979 -0.0101 179.9847 179.9941 -0.0111 -0.011 179.9968 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.8249999999999 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,3,4,1,2,5,6/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/rA:18ClClClClClClC3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5s9;s6s10s13;s11;s12s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.211383 0.000000 2.808593 6.814019 0.000000 6.814017 2.808495 6.205208 0.000000 2.995636 5.288497 5.582106 7.080580 0.000000 5.288483 2.995663 7.080622 5.582048 3.057968 0.000000 2.765692 4.075119 2.766441 4.074533 4.029871 4.544212 0.000000 4.075123 2.765679 4.074539 2.766425 4.544205 4.029870 1.442126 0.000000 1.708178 4.510961 3.164999 5.237416 2.688627 3.976210 1.434858 2.470994 0.000000 4.510960 1.708178 5.237435 3.164950 3.976209 2.688630 2.470998 1.434854 2.806282 0.000000 3.171402 5.226840 1.718878 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-0.52538 0.19060 1.17425 0.81382 0.73373 0.69909 0.94541 0.81257 0.86807 0.20918 -0.04372 0.25770 1.17425 0.81382 0.73373 0.69909 0.94542 0.81257 0.86807 0.20922 -0.04376 0.25770 1.17431 0.81383 0.74236 0.69070 0.95834 0.80506 0.84915 0.17918 -0.02883 0.26497 1.17431 0.81383 0.74236 0.69069 0.95834 0.80507 0.84916 0.17914 -0.02879 0.26497 1.17426 0.81386 0.73756 0.62917 0.85390 0.90693 0.86944 -0.04705 -0.01632 0.23792 1.17426 0.81386 0.73756 0.62917 0.85392 0.90691 0.86944 -0.04705 -0.01633 0.23792 1.17435 0.81403 0.75353 0.51004 0.93689 0.92369 0.77042 0.08654 0.04429 0.21695 1.17435 0.81403 0.75353 0.51004 0.93690 0.92368 0.77042 0.08659 0.04425 0.21695 0.51023 0.22161 0.51023 0.22161 1.8981 0.0002 -0.0002 1.8981 -123.8942 -135.9388 -132.5187 0.0012 -0.0005 -0.0004 6.8897 -5.1549 -1.7348 0.0012 -0.0005 -0.0004 135.6350 0.0094 -0.0063 25.6426 0.0098 -0.0045 27.1833 0.0034 -0.0046 -0.0002 -3504.1615 -3625.8202 -142.7450 0.0199 -0.0340 -0.0120 -0.0037 -0.0224 0.0034 -1239.8573 -667.1920 -649.9277 0.0004 -0.0056 -0.0025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.8249999999999 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,3,4,1,2,5,6/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/rA:18ClClClClClClC3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5s9;s6s10s13;s11;s12s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.437619 0.000000 3.022771 7.106683 0.000000 7.106635 3.024397 6.425132 0.000000 3.088560 5.457755 5.869909 7.394424 0.000000 5.458015 3.088069 7.393786 5.870832 3.145701 0.000000 2.870163 4.223062 2.923036 4.256970 4.152477 4.683091 0.000000 4.222996 2.870385 4.256926 2.923233 4.683220 4.152501 1.490536 0.000000 1.808945 4.640392 3.366527 5.437191 2.792049 4.088818 1.447412 2.514627 0.000000 4.640426 1.808940 5.436944 3.367269 4.088851 2.791997 2.514561 1.447471 2.836627 0.000000 3.284813 5.379455 1.825183 4.630368 5.357420 6.129307 1.447147 2.509093 2.567172 3.819185 0.000000 5.379168 3.285603 4.630411 1.825181 6.129485 5.357682 2.509031 1.447207 3.819187 2.567479 2.818497 0.000000 2.712208 4.063231 4.765293 5.643754 1.800076 2.777357 2.489026 2.883649 1.399281 2.447864 3.838599 4.329509 0.000000 4.063357 2.712005 5.643175 4.766049 2.777359 1.800073 2.883522 2.489086 2.447813 1.399285 4.329335 3.838837 1.422084 0.000000 4.675782 5.562361 2.671326 4.023314 6.612996 6.940077 2.486924 2.878408 3.834973 4.324933 1.392328 2.430954 4.975389 5.172865 0.000000 5.561730 4.676602 4.023426 2.671154 6.940062 6.613158 2.878286 2.486990 4.324763 3.835218 2.430900 1.392341 5.172870 4.975504 1.408840 0.000000 5.271666 6.623452 2.709865 4.835341 7.510038 8.015917 3.470546 3.970660 4.718319 5.417175 2.154121 3.417034 5.946989 6.238381 1.092271 2.170238 0.000000 6.622774 5.272644 4.835514 2.709550 8.015926 7.510280 3.970539 3.470602 5.417006 4.718607 3.416981 2.154114 6.238410 5.947157 2.170221 1.092271 2.496267 0.000000 0.3046846 0.2878217 0.1480066 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= 199 199 199 200 200 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 7750 NPrTT= 36382 LenC2= 6321 LenP2D= 19188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.71D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -3141.30653173358 -3141.28501359945 0.021518134130 -3141.44046156604 -0.155447966594 -3141.43095871911 0.009502846938 -3141.49567839567 -0.064719676560 -3141.52407410097 -0.028395705299 -3141.52438931373 -0.000315212764 -3141.52446276734 -0.000073453609 -3141.52446724468 -0.000004477341 -3141.52446771713 -0.000000472455 -3141.52446796258 -0.000000245450 -3141.52446859285 -0.000000630266 -3141.52446856754 0.000000025306 -3141.52446860851 -0.000000040969 -3141.52446861061 -0.000000002097 -3141.52446861102 -0.000000000411 -3141.52446861101 0.000000000007 -3141.52446861101 0.000000000002 -3141.52446861 18 3.133572116602e+03 -1.113829974515e+04 3.016906852612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881985. IVT= 155962 IEndB= 155962 NGot= 939524096 MDV= 684473804 LenX= 684473804 LenY= 684428419 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.46777479e-01 7.41463205e-05 -8.44406642e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 -0.017486333 0.050688308 -0.000025970 -0.017488711 -0.050690831 0.000000618 0.025182551 0.047819955 0.000026392 0.025203830 -0.047812845 -0.000003211 -0.044547567 0.023459759 -0.000002645 -0.044540593 -0.023469869 0.000004091 -0.000979371 0.006539292 0.000006830 -0.000978562 -0.006536987 -0.000006892 0.010908185 -0.029382707 -0.000002407 0.010899578 0.029384844 -0.000004686 -0.005712942 -0.024533062 -0.000008991 -0.005715350 0.024529403 0.000009657 0.022800963 -0.023982073 0.000010411 0.022794695 0.023985331 0.000003784 0.011819842 -0.008835004 -0.000001913 0.011818602 0.008837024 -0.000006769 -0.001989646 0.001393770 0.000000646 -0.001989173 -0.001394308 0.000001055 0.050690831 0.020466950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3141.56081133184 -3141.56082689970 -0.000015567861 -3141.56082160751 0.000005292190 -3141.56082951406 -0.000007906549 -3141.56082958141 -0.000000067345 -3141.56082963402 -0.000000052614 -3141.56082963648 -0.000000002462 -3141.56082963684 -0.000000000361 -3141.56082963691 -0.000000000070 -3141.56082963685 0.000000000068 -3141.56082963693 -0.000000000080 -3141.56082964 11 3.131975838456e+03 -1.101317933371e+04 2.955224793804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881985. IVT= 155962 IEndB= 155962 NGot= 939524096 MDV= 684473804 LenX= 684473804 LenY= 684428419 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736111 -100.736110 -100.730995 -100.730986 -100.724995 -100.724984 -10.014085 -10.014041 -10.013749 -10.013540 -10.004223 -10.004195 -9.993676 -9.993528 -9.951539 -9.951219 -9.215043 -9.214994 -9.210270 -9.210255 -9.204215 -9.204195 -7.041623 -7.041621 -7.036811 -7.036804 -7.030515 -7.030506 -7.027010 -7.027004 -7.025790 -7.025779 -7.022284 -7.022277 -7.020951 -7.020943 -7.016223 -7.016215 -7.015251 -7.015242 -0.884618 -0.849463 -0.842249 -0.815102 -0.807415 -0.787468 -0.783831 -0.755745 -0.713678 -0.707233 -0.667406 -0.610988 -0.605676 -0.554895 -0.510803 -0.504487 -0.490893 -0.455596 -0.441856 -0.432646 -0.425341 -0.418095 -0.412204 -0.395372 -0.382329 -0.373074 -0.365415 -0.362443 -0.333883 -0.329048 -0.324589 -0.323259 -0.305546 -0.305488 -0.301832 -0.285916 -0.282416 -0.262496 -0.259163 -0.256637 -0.253243 -0.219986 -0.119859 -0.096070 -0.095592 -0.056190 -0.052455 -0.052142 -0.037236 -0.003910 -0.001348 0.006479 0.082040 0.096747 0.133393 0.160343 0.161349 0.168122 0.175074 0.202813 0.210439 0.219025 0.225635 0.260378 0.274752 0.285175 0.289036 0.303185 0.304030 0.318076 0.318379 0.325399 0.331195 0.337577 0.346843 0.348660 0.369457 0.377025 0.383776 0.389082 0.392862 0.402969 0.407782 0.409058 0.446158 0.462996 0.492405 0.497253 0.497575 0.517109 0.536772 0.566925 0.578140 0.581799 0.600098 0.606009 0.608817 0.622779 0.645599 0.647817 0.655233 0.664032 0.665981 0.690021 0.695962 0.703686 0.709585 0.714787 0.727801 0.781215 0.792502 0.793062 0.807824 0.843690 0.910409 0.917451 0.938454 0.953106 0.979076 0.989033 1.000104 1.019144 1.079639 1.096391 1.121733 1.123936 1.151857 1.170713 1.204419 1.222175 1.277632 1.379410 5.814931 5.822180 5.835084 5.846835 5.847787 5.854494 5.864743 5.874854 5.875865 5.876253 5.884815 5.886404 5.893670 5.903700 5.904079 5.924658 5.994462 6.039309 8.612533 8.802137 8.813843 8.894746 8.913452 8.972945 22.165461 22.431278 22.514240 22.541466 22.545111 22.618406 22.629348 22.669466 22.728328 22.741508 217.493996 217.709029 217.718393 217.807371 217.829669 217.891975 137.016721 137.016856 137.016682 137.016682 137.016735 137.016736 15.956583 15.953707 15.955214 15.955012 15.954413 15.957307 15.956009 15.955238 15.953287 15.953638 21.398304 21.398235 21.397768 21.397741 21.397846 21.397805 20.478146 20.478211 20.477845 20.477842 20.478273 20.478270 20.497781 20.497894 20.498603 20.498854 20.497306 20.497304 20.498077 20.498077 20.497323 20.497321 20.497742 20.497742 1.830046 1.949480 2.329569 2.541436 2.622008 3.079652 2.548373 2.426793 2.072189 2.435270 2.388451 1.739123 1.899319 1.960972 1.460858 1.808763 1.767028 1.560003 1.774171 2.256265 1.048990 2.178602 2.075279 2.057115 1.231905 1.583878 1.490964 2.088629 1.824103 2.219523 1.878758 2.192517 2.367626 2.370200 2.143802 2.532165 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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 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 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 H 1S|2S|18 H 1S|2S 0.74386 1.22397 0.97525 1.00916 1.09934 0.91821 1.80446 1.78046 1.80214 0.22677 0.22911 0.22761 0.95014 0.63963 0.91294 0.91396 0.53113 0.95588 0.74386 1.22397 0.97525 1.00916 1.09934 0.91820 1.80446 1.78046 1.80214 0.22677 0.22911 0.22761 0.95011 0.63966 0.91295 0.91396 0.53115 0.95588 0.74385 1.22399 0.97507 1.00947 1.09616 0.91935 1.80315 1.78175 1.80230 0.22712 0.22901 0.22776 0.93040 0.65566 0.91314 0.92698 0.56119 0.96778 0.74385 1.22399 0.97507 1.00947 1.09616 0.91934 1.80314 1.78176 1.80230 0.22712 0.22901 0.22776 0.93030 0.65575 0.91316 0.92690 0.56129 0.96777 0.74386 1.22398 0.97517 1.00935 1.09951 0.91351 1.78559 1.79915 1.80224 0.22854 0.22720 0.22756 0.70680 0.88264 0.91464 0.60730 0.82665 0.95459 0.74386 1.22398 0.97517 1.00935 1.09951 0.91351 1.78559 1.79915 1.80224 0.22854 0.22720 0.22756 0.70684 0.88260 0.91464 0.60734 0.82659 0.95459 1.17433 0.81386 0.74651 0.46397 0.89836 0.87685 0.81991 -0.20079 -0.49701 0.20547 1.17433 0.81386 0.74651 0.46404 0.89832 0.87682 0.81992 -0.20082 -0.49689 0.20546 1.17440 0.81386 0.72978 0.75564 0.92653 0.77355 0.85107 0.16905 -0.02184 0.25207 1.17440 0.81386 0.72978 0.75566 0.92650 0.77354 0.85108 0.16891 -0.02180 0.25207 1.17445 0.81386 0.73788 0.74036 0.94087 0.76198 0.83343 0.12975 -0.00786 0.25677 1.17445 0.81386 0.73787 0.74037 0.94082 0.76200 0.83343 0.12954 -0.00773 0.25677 1.17439 0.81391 0.73409 0.67565 0.82326 0.88659 0.85285 -0.04337 -0.06733 0.23855 1.17439 0.81391 0.73409 0.67558 0.82327 0.88658 0.85285 -0.04342 -0.06727 0.23856 1.17437 0.81404 0.75646 0.51181 0.93725 0.92204 0.76300 0.08310 0.03167 0.21827 1.17437 0.81404 0.75646 0.51179 0.93726 0.92202 0.76300 0.08310 0.03161 0.21828 0.50960 0.21644 0.50960 0.21644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H 0.055970 0.055956 0.005883 0.005869 0.071721 0.071735 0.698546 0.698455 -0.424113 -0.423991 -0.381488 -0.381384 -0.088586 -0.088549 -0.212015 -0.211935 0.273965 0.273960 0.00000 9.13033883e-01 2.26920797e-04 -9.22561153e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3207 0.0006 -0.0002 2.3207 -123.6900 -137.9851 -133.6066 0.0029 -0.0006 -0.0006 8.0705 -6.2245 -1.8460 0.0029 -0.0006 -0.0006 142.5613 0.0212 -0.0113 25.6685 0.0038 -0.0062 28.2332 0.0039 -0.0061 0.0015 -3746.6807 -3867.4020 -144.5634 0.0298 -0.0469 0.0253 0.0131 -0.0324 0.0285 -1316.6883 -714.9232 -695.6125 0.0088 -0.0053 0.0027 0 -3141.5608296 3.443E-9 2.397E-4 6.0002378,-4.6277891,-1.3724487,0.0021518,-0.0004274,-0.0004738 C01 [X(C10H2Cl6)] 0.9130339 0.0002269 -0.0000923 @ 0.000009390 -0.000029940 -0.000002868 0.000137100 0.000005494 0.000001739 0.000052145 0.000293628 0.000003339 -0.000057440 -0.000314747 -0.000001667 0.000310248 -0.000180906 -0.000000070 0.000294585 0.000193625 0.000000384 0.000148295 0.000722136 0.000000077 0.000149372 -0.000734422 -0.000000245 0.000010681 0.000179104 -0.000000376 0.000038872 -0.000171720 -0.000000108 -0.000209543 -0.000410526 -0.000000112 -0.000232015 0.000420570 -0.000000273 -0.000499132 0.000474851 0.000000891 -0.000496909 -0.000462271 -0.000000360 0.000204671 -0.000053090 -0.000001069 0.000198950 0.000067744 0.000000935 -0.000029446 0.000001368 0.000000238 -0.000029825 -0.000000896 -0.000000455 332.8249999999999 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,3,4,1,2,5,6/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/rA:18ClClClClClClC3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5s9;s6s10s13;s11;s12s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000114991 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H2Cl6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.8249999999999 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,3,4,1,2,5,6/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/rA:18ClClClClClClC3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5s9;s6s10s13;s11;s12s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12421.inp" -scrdir="/scratch/" chk=000114991-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 000114991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000735 0.000240 0.003091 0.000912 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.966273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1784.4178604050 212 464 212 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.8249999999999 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,3,4,1,2,5,6/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/rA:18ClClClClClClC3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5s9;s6s10s13;s11;s12s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.437618 0.000000 3.022771 7.106683 0.000000 7.106635 3.024397 6.425133 0.000000 3.088560 5.457755 5.869909 7.394425 0.000000 5.458015 3.088068 7.393786 5.870833 3.145701 0.000000 2.870163 4.223063 2.923036 4.256970 4.152477 4.683092 0.000000 4.222996 2.870386 4.256926 2.923234 4.683220 4.152501 1.490536 0.000000 1.808944 4.640392 3.366527 5.437192 2.792048 4.088818 1.447412 2.514626 0.000000 4.640426 1.808940 5.436944 3.367269 4.088851 2.791997 2.514561 1.447471 2.836627 0.000000 3.284813 5.379455 1.825184 4.630368 5.357419 6.129307 1.447147 2.509093 2.567172 3.819185 0.000000 5.379168 3.285603 4.630410 1.825182 6.129484 5.357682 2.509031 1.447207 3.819187 2.567479 2.818496 0.000000 2.712208 4.063231 4.765293 5.643755 1.800075 2.777357 2.489027 2.883650 1.399281 2.447865 3.838599 4.329509 0.000000 4.063357 2.712005 5.643175 4.766049 2.777359 1.800073 2.883523 2.489086 2.447813 1.399285 4.329335 3.838836 1.422084 0.000000 4.675782 5.562361 2.671325 4.023314 6.612995 6.940077 2.486923 2.878407 3.834973 4.324932 1.392328 2.430954 4.975389 5.172864 0.000000 5.561730 4.676602 4.023426 2.671155 6.940062 6.613158 2.878286 2.486990 4.324763 3.835217 2.430900 1.392341 5.172870 4.975504 1.408840 0.000000 5.271666 6.623452 2.709865 4.835341 7.510038 8.015917 3.470546 3.970660 4.718319 5.417175 2.154121 3.417034 5.946990 6.238380 1.092271 2.170238 0.000000 6.622773 5.272644 4.835513 2.709550 8.015925 7.510280 3.970538 3.470602 5.417006 4.718607 3.416980 2.154113 6.238411 5.947156 2.170220 1.092270 2.496266 0.000000 C10H2Cl6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.8249999999999 AuxInfo=1/0/N:15,16,11,12,7,8,9,10,13,14,3,4,1,2,5,6/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/rA:18ClClClClClClC3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;s7;s1s7;s2s8;s3s7;s4s8;s5s9;s6s10s13;s11;s12s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;; 0.3046845 0.2878217 0.1480066 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= 7750 NPrTT= 36382 LenC2= 6321 LenP2D= 19188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.71D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -3141.37688767853 -3141.34220134713 0.034686331403 -3141.46404557920 -0.121844232068 -3141.47984198604 -0.015796406840 -3141.55340198858 -0.073560002540 -3141.56024609768 -0.006844109104 -3141.56047919973 -0.000233102044 -3141.56054422462 -0.000065024889 -3141.56054772432 -0.000003499708 -3141.56082902814 -0.000281303814 -3141.56082950240 -0.000000474260 -3141.56082906975 0.000000432650 -3141.56082962389 -0.000000554139 -3141.56082963629 -0.000000012409 -3141.56082963733 -0.000000001039 -3141.56082963745 -0.000000000116 -3141.56082963747 -0.000000000017 -3141.56082963750 -0.000000000031 -3141.56082964 18 3.131975840726e+03 -1.101317931586e+04 2.955224785088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882321. IVT= 156298 IEndB= 156298 NGot= 939524096 MDV= 684473468 LenX= 684473468 LenY= 684428083 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259731953. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.87D-14 1.75D-09 XBig12= 7.11D+02 1.95D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.87D-14 1.75D-09 XBig12= 1.46D+02 3.20D+00. 54 vectors produced by pass 2 Test12= 1.87D-14 1.75D-09 XBig12= 1.15D+00 1.96D-01. 54 vectors produced by pass 3 Test12= 1.87D-14 1.75D-09 XBig12= 3.60D-03 9.92D-03. 54 vectors produced by pass 4 Test12= 1.87D-14 1.75D-09 XBig12= 2.61D-06 2.62D-04. 27 vectors produced by pass 5 Test12= 1.87D-14 1.75D-09 XBig12= 5.18D-10 2.17D-06. 3 vectors produced by pass 6 Test12= 1.87D-14 1.75D-09 XBig12= 6.79D-14 2.84D-08. 2 vectors produced by pass 7 Test12= 1.87D-14 1.75D-09 XBig12= 3.89D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.747 -0.001 235.370 0.000 -0.003 57.084 520.711 0.008 483.570 0.000 -0.017 82.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1075.800S Wed Oct 4 02:34:28 2017 -100.73611 -100.73611 -100.73100 -100.73099 -100.72499 -100.72498 -10.01409 -10.01404 -10.01375 -10.01354 -10.00422 -10.00419 -9.99368 -9.99353 -9.95154 -9.95122 -9.21504 -9.21499 -9.21027 -9.21026 -9.20422 -9.20419 -7.04162 -7.04162 -7.03681 -7.03680 -7.03052 -7.03051 -7.02701 -7.02700 -7.02579 -7.02578 -7.02228 -7.02228 -7.02095 -7.02094 -7.01622 -7.01622 -7.01525 -7.01524 -0.88462 -0.84946 -0.84225 -0.81510 -0.80742 -0.78747 -0.78383 -0.75574 -0.71368 -0.70723 -0.66741 -0.61099 -0.60568 -0.55490 -0.51080 -0.50449 -0.49089 -0.45560 -0.44186 -0.43265 -0.42534 -0.41809 -0.41220 -0.39537 -0.38233 -0.37307 -0.36542 -0.36244 -0.33388 -0.32905 -0.32459 -0.32326 -0.30555 -0.30549 -0.30183 -0.28592 -0.28242 -0.26250 -0.25916 -0.25664 -0.25324 -0.21999 -0.11986 -0.09607 -0.09559 -0.05619 -0.05245 -0.05214 -0.03724 -0.00391 -0.00135 0.00648 0.08204 0.09675 0.13339 0.16034 0.16135 0.16812 0.17507 0.20281 0.21044 0.21902 0.22563 0.26038 0.27475 0.28517 0.28904 0.30318 0.30403 0.31808 0.31838 0.32540 0.33120 0.33758 0.34684 0.34866 0.36946 0.37703 0.38378 0.38908 0.39286 0.40297 0.40778 0.40906 0.44616 0.46300 0.49241 0.49725 0.49758 0.51711 0.53677 0.56692 0.57814 0.58180 0.60010 0.60601 0.60882 0.62278 0.64560 0.64782 0.65523 0.66403 0.66598 0.69002 0.69596 0.70369 0.70959 0.71479 0.72780 0.78122 0.79250 0.79306 0.80782 0.84369 0.91041 0.91745 0.93845 0.95311 0.97908 0.98903 1.00010 1.01914 1.07964 1.09639 1.12173 1.12394 1.15186 1.17071 1.20442 1.22217 1.27763 1.37941 5.81493 5.82218 5.83508 5.84684 5.84779 5.85449 5.86474 5.87485 5.87586 5.87625 5.88481 5.88640 5.89367 5.90370 5.90408 5.92466 5.99446 6.03931 8.61253 8.80214 8.81384 8.89475 8.91345 8.97294 22.16546 22.43128 22.51424 22.54147 22.54511 22.61841 22.62935 22.66947 22.72833 22.74151 217.49400 217.70903 217.71839 217.80737 217.82967 217.89197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H 0.055970 0.055957 0.005882 0.005869 0.071721 0.071735 0.698544 0.698456 -0.424111 -0.423993 -0.381488 -0.381383 -0.088586 -0.088548 -0.212014 -0.211936 0.273965 0.273961 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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C 0.055970 0.055957 0.005882 0.005869 0.071721 0.071735 0.698544 0.698456 -0.424111 -0.423993 -0.381488 -0.381383 -0.088586 -0.088548 0.061951 0.062025 0.00000 5.16621283e-05 -9.13033274e-01 9.20677667e-05 2.37746553e+02 -1.04764501e-03 2.35369989e+02 -4.95491866e-04 -2.51631713e-03 5.70840913e+01 -27.5403 -23.4855 -6.2677 0.0011 0.0016 0.0017 3.3529 6.7190 60.7848 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 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