Gaussian 09 GINC-KIMIK2073 CBGUSER 000184269 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.98359999999997 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClNNC3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s1s5;s2s6s7;s5;s6s9;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16078.inp" -scrdir="/scratch/" chk=000184269.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 7 8 5 13 14 6 15 16 7 9 8 10 8 10 11 12 1.7155 1.7155 1.4169 1.0117 1.0132 1.4169 1.0132 1.0117 1.4078 1.417 1.4078 1.417 1.3983 1.3856 1.0899 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 6 6 15 3 3 7 4 4 8 1 1 5 2 2 6 5 5 10 6 6 9 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 15 16 16 7 9 9 8 10 10 5 8 8 6 7 7 10 11 11 9 12 12 114.9801 115.9956 111.1121 115.9943 114.9787 111.1099 121.8649 119.8055 118.132 121.8618 119.8085 118.1319 120.3456 118.7586 120.8957 120.3445 118.7597 120.8958 120.971 119.3539 119.6716 120.9708 119.3539 119.6717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 15 15 16 16 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 1 1 5 5 5 5 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 7 9 7 9 8 10 8 10 1 8 1 8 10 11 10 11 2 7 2 7 9 12 9 12 2 6 2 6 6 12 6 12 155.0022 -30.2017 22.9909 -162.213 23.0353 -162.173 155.0402 -30.1681 -5.5285 174.3998 179.5918 -0.48 -174.7044 4.6068 0.2844 179.5956 -5.5431 174.3827 179.5813 -0.4929 -174.6871 4.6244 0.2973 179.6088 0.4542 -179.4728 -179.4752 0.5979 -0.2011 -179.5104 -179.5101 1.1806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 3240 NPrTT= 15802 LenC2= 3008 LenP2D= 10258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.67D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.01038 0.01468 0.01468 0.01762 0.01821 0.01913 0.02004 0.02026 0.02054 0.02064 0.02076 0.02119 0.15822 0.15933 0.16000 0.16000 0.16000 0.16035 0.22467 0.23249 0.25000 0.25000 0.25000 0.25581 0.30395 0.34066 0.34084 0.34821 0.34866 0.40377 0.41465 0.42427 0.42927 0.43766 0.45087 0.45448 0.45551 0.45693 0.46675 0.48828 0.55750 RFO step: Lambda=-3.32730787D-07. 1 2 3 0.00123766 0.00000369 0.00000000 0.00015382 0.00015378 0.00015378 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3.44608 3.44608 2.63785 1.91702 1.92008 2.63786 1.92008 1.91702 2.68754 2.69137 2.68754 2.69137 2.66256 2.65409 2.07128 2.07128 2.10181 2.09815 2.08321 2.09815 2.10181 2.08321 2.12365 2.12597 2.03357 2.12365 2.12597 2.03357 2.05615 2.10271 2.12432 2.05615 2.10271 2.12432 2.12529 2.07295 2.08494 2.12529 2.07295 2.08494 3.13957 -0.00133 -0.00702 3.13527 -0.00705 3.13524 3.13954 -0.00136 0.00114 -3.14150 -3.14111 -0.00057 3.14020 -0.00090 -0.00073 3.14135 0.00114 -3.14150 -3.14111 -0.00057 3.14020 -0.00091 -0.00073 3.14135 -0.00092 -3.14143 -3.14143 0.00124 0.00141 -3.14067 -3.14067 0.00043 0.00023 0.00023 -0.00008 -0.00006 -0.00005 -0.00008 -0.00005 -0.00006 -0.00004 0.00002 -0.00004 0.00002 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00127 0.00127 -0.00013 -0.00006 -0.00003 -0.00013 -0.00003 -0.00006 -0.00005 0.00003 -0.00004 0.00003 -0.00019 0.00005 -0.00001 -0.00001 0.00048 0.00027 0.00085 0.00027 0.00048 0.00085 -0.00002 -0.00011 0.00014 -0.00002 -0.00011 0.00014 -0.00002 0.00005 -0.00004 -0.00002 0.00005 -0.00004 -0.00011 -0.00006 0.00017 -0.00011 -0.00006 0.00016 -0.00085 -0.00064 0.00457 0.00478 0.00458 0.00480 -0.00084 -0.00063 -0.00024 0.00011 -0.00045 -0.00009 0.00009 0.00004 0.00030 0.00025 -0.00024 0.00011 -0.00045 -0.00009 0.00009 0.00005 0.00030 0.00025 0.00073 0.00037 0.00037 0.00000 -0.00041 -0.00037 -0.00037 -0.00033 -0.00001 -0.00001 -0.00011 -0.00009 -0.00011 -0.00011 -0.00010 -0.00009 -0.00006 0.00008 -0.00006 0.00008 0.00005 0.00006 0.00000 0.00000 -0.00005 -0.00004 0.00009 -0.00004 -0.00005 0.00009 -0.00002 0.00022 -0.00020 -0.00002 0.00022 -0.00020 -0.00010 -0.00002 0.00012 -0.00010 -0.00002 0.00012 0.00008 -0.00011 0.00002 0.00008 -0.00011 0.00002 0.00131 0.00044 0.00154 0.00067 0.00154 0.00068 0.00131 0.00045 -0.00089 -0.00027 -0.00007 0.00055 0.00113 0.00068 0.00030 -0.00014 -0.00090 -0.00028 -0.00007 0.00055 0.00113 0.00068 0.00031 -0.00014 0.00028 -0.00036 -0.00036 -0.00100 -0.00074 -0.00030 -0.00029 0.00015 0.00126 0.00126 -0.00024 -0.00015 -0.00013 -0.00024 -0.00013 -0.00015 -0.00011 0.00011 -0.00011 0.00011 -0.00014 0.00011 -0.00001 -0.00001 -0.00010 -0.00029 0.00041 -0.00029 -0.00010 0.00041 -0.00004 0.00010 -0.00006 -0.00004 0.00010 -0.00006 -0.00011 0.00003 0.00008 -0.00011 0.00003 0.00008 -0.00002 -0.00017 0.00019 -0.00002 -0.00017 0.00019 0.00045 -0.00020 0.00610 0.00545 0.00612 0.00548 0.00047 -0.00018 -0.00114 -0.00016 -0.00052 0.00045 0.00122 0.00073 0.00060 0.00011 -0.00114 -0.00016 -0.00052 0.00045 0.00122 0.00073 0.00060 0.00012 0.00101 0.00000 0.00001 -0.00100 -0.00115 -0.00066 -0.00066 -0.00017 3.44734 3.44734 2.63761 1.91687 1.91995 2.63762 1.91995 1.91687 2.68743 2.69148 2.68743 2.69148 2.66242 2.65420 2.07127 2.07127 2.10170 2.09786 2.08362 2.09786 2.10170 2.08362 2.12361 2.12607 2.03350 2.12361 2.12607 2.03350 2.05604 2.10274 2.12441 2.05604 2.10274 2.12441 2.12527 2.07279 2.08513 2.12527 2.07279 2.08513 3.14002 -0.00152 -0.00092 3.14072 -0.00092 3.14071 3.14001 -0.00154 0.00000 3.14152 3.14155 -0.00012 3.14142 -0.00017 -0.00013 3.14146 0.00000 3.14152 3.14155 -0.00012 3.14142 -0.00017 -0.00013 3.14146 0.00009 -3.14143 -3.14142 0.00025 0.00026 -3.14133 -3.14133 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000046 0.005785 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.204621e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 7 8 5 13 14 6 15 16 7 9 8 10 8 10 11 12 1.8236 1.8236 1.3959 1.0144 1.0161 1.3959 1.0161 1.0144 1.4222 1.4242 1.4222 1.4242 1.409 1.4045 1.0961 1.0961 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 5 5 13 6 6 15 3 3 7 4 4 8 1 1 5 2 2 6 5 5 10 6 6 9 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 15 16 16 7 9 9 8 10 10 5 8 8 6 7 7 10 11 11 9 12 12 120.4247 120.2153 119.3593 120.2154 120.4247 119.3593 121.6761 121.8091 116.5148 121.6761 121.8091 116.5148 117.8088 120.4764 121.7148 117.8088 120.4764 121.7148 121.7704 118.7714 119.4582 121.7704 118.7714 119.4583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 15 15 16 16 3 3 9 9 3 3 7 7 4 4 10 10 4 4 8 8 1 1 5 5 5 5 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 7 9 7 9 8 10 8 10 1 8 1 8 10 11 10 11 2 7 2 7 9 12 9 12 2 6 2 6 6 12 6 179.8841 -0.0761 -0.4021 179.6376 -0.4038 179.6359 179.8823 -0.0779 0.0653 180.005 180.0276 -0.0327 179.9203 -0.0516 -0.0419 179.9862 0.0655 180.0052 180.0277 -0.0326 179.9202 -0.0519 -0.042 179.9859 -0.0526 -179.9907 -179.9907 0.0712 0.081 -179.9471 -179.9473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.98359999999997 AuxInfo=1/0/N:9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClNNC3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s1s5;s2s6s7;s5;s6s9;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.049057 0.000000 3.037921 5.148455 0.000000 5.148391 3.037836 5.672966 0.000000 2.713887 4.004546 1.416927 4.257824 0.000000 4.004544 2.713871 4.257848 1.416921 2.844008 0.000000 1.715534 2.684472 2.468933 3.744333 1.407780 2.440996 0.000000 2.684462 1.715529 3.744372 2.468893 2.440992 1.407784 1.398251 0.000000 4.014040 4.509665 2.451869 3.723658 1.417027 2.438974 2.423012 2.794347 0.000000 4.509673 4.014026 3.723653 2.451898 2.438976 1.417026 2.794351 2.423013 1.385593 0.000000 4.882678 5.599537 2.671691 4.594907 2.170283 3.423418 3.411915 3.884240 1.089935 2.145464 0.000000 5.599538 4.882655 4.594881 2.671753 3.423413 2.170275 3.884236 3.411910 2.145458 1.089926 2.464764 0.000000 3.976610 5.984922 1.011677 6.169866 2.059587 4.784330 3.309430 4.485968 2.626534 3.998131 2.449169 4.706429 0.000000 2.612316 5.202281 1.013164 6.209988 2.071864 4.812866 2.652546 4.039297 3.324840 4.499910 3.642086 5.441846 1.669846 0.000000 5.202325 2.612385 6.210033 1.013156 4.812863 2.071838 4.039328 2.652583 4.499862 3.324772 5.441788 3.641980 6.817991 6.644017 0.000000 5.984997 3.976678 6.169940 1.011678 4.784348 2.059566 4.486021 3.309484 3.998079 2.626433 4.706355 2.448967 6.580662 6.818021 1.669818 0.000000 1.2494502 0.9972292 0.5552430 -9.95542 -9.95036 -9.95032 -9.90612 -9.90572 -9.19384 -9.19379 -7.01909 -7.01908 -7.00555 -7.00555 -7.00517 -7.00516 -0.86915 -0.84669 -0.82345 -0.79203 -0.75222 -0.66210 -0.65363 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22405 0.97441 1.00966 1.08786 0.92078 1.79884 1.78774 1.80249 0.22721 0.22793 0.22752 0.87858 0.73941 0.91857 0.83605 0.61633 0.96039 0.74381 1.22405 0.97441 1.00966 1.08786 0.92078 1.79884 1.78774 1.80249 0.22721 0.22793 0.22752 0.87861 0.73939 0.91857 0.83609 0.61629 0.96038 1.15920 0.83116 0.82847 0.78819 0.93214 0.98502 1.19807 0.18431 0.16369 0.55952 1.15920 0.83116 0.82848 0.78820 0.93213 0.98500 1.19808 0.18428 0.16365 0.55954 1.17434 0.81407 0.76193 0.29144 0.83281 0.92758 0.82459 -0.05064 -0.24370 0.17896 1.17434 0.81407 0.76193 0.29144 0.83281 0.92759 0.82458 -0.05062 -0.24364 0.17894 1.17423 0.81395 0.73482 0.65048 0.90450 0.82434 0.90716 0.05558 -0.02552 0.27015 1.17423 0.81395 0.73482 0.65046 0.90452 0.82433 0.90716 0.05560 -0.02553 0.27014 1.17430 0.81415 0.74769 0.51341 0.92445 0.91376 0.80651 0.11662 0.10345 0.26147 1.17430 0.81415 0.74769 0.51340 0.92446 0.91375 0.80652 0.11660 0.10344 0.26149 0.51702 0.25344 0.51703 0.25345 0.50526 0.20727 0.50003 0.20867 0.50004 0.20866 0.50526 0.20728 -0.0005 -2.5970 0.0001 2.5970 -56.7220 -68.2573 -77.3948 0.0015 7.7873 -0.0011 10.7360 -0.7992 -9.9367 0.0015 7.7873 -0.0011 -0.0167 -98.9851 0.0373 -0.0044 -39.6531 0.0131 -0.0008 -21.7375 0.0117 -5.6368 -1043.1822 -1049.1949 -87.0642 0.0292 108.7629 0.0050 -0.0006 31.2058 -0.0134 -347.4256 -259.3144 -208.9216 -0.0233 13.7011 0.0028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.98359999999997 AuxInfo=1/0/N:9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClNNC3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s1s5;s2s6s7;s5;s6s9;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.258752 0.000000 3.035836 5.270502 0.000000 5.270502 3.035836 5.696012 0.000000 2.787096 4.151152 1.395893 4.300119 0.000000 4.151152 2.787096 4.300119 1.395893 2.904227 0.000000 1.823585 2.813705 2.460908 3.752541 1.422185 2.472766 0.000000 2.813705 1.823586 3.752540 2.460908 2.472765 1.422185 1.408967 0.000000 4.098509 4.623272 2.464276 3.751348 1.424212 2.471299 2.420633 2.799703 0.000000 4.623272 4.098509 3.751349 2.464276 2.471300 1.424211 2.799703 2.420633 1.404485 0.000000 4.961836 5.719253 2.696974 4.627563 2.175422 3.455774 3.417422 3.895717 1.096074 2.165200 0.000000 5.719253 4.961836 4.627564 2.696973 3.455774 2.175422 3.895718 3.417422 2.165201 1.096074 2.482559 0.000000 4.044932 6.186710 1.014444 6.271577 2.100431 4.893022 3.376999 4.569344 2.681382 4.078535 2.483416 4.781384 0.000000 2.570794 5.338507 1.016065 6.268600 2.099630 4.890562 2.674773 4.076658 3.380178 4.567302 3.708440 5.516261 1.752769 0.000000 5.338508 2.570795 6.268602 1.016065 4.890564 2.099631 4.076660 2.674775 4.567302 3.380179 5.516261 3.708439 6.945856 6.717511 0.000000 6.186710 4.044932 6.271576 1.014444 4.893021 2.100430 4.569344 3.376999 4.078533 2.681380 4.781382 2.483414 6.724632 6.945854 1.752769 0.000000 1.2078235 0.9431833 0.5296121 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 15802 LenC2= 2988 LenP2D= 10159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.01D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1261.02326348222 -1261.03330711879 -0.010043636571 -1261.18301524891 -0.149708130115 -1261.17896683065 0.004048418259 -1261.22971328492 -0.050746454273 -1261.23108480878 -0.001371523859 -1261.23119950777 -0.000114698991 -1261.23121310413 -0.000013596356 -1261.23121368195 -0.000000577825 -1261.23136678762 -0.000153105670 -1261.23136702331 -0.000000235688 -1261.23136692988 0.000000093428 -1261.23136704879 -0.000000118905 -1261.23136705175 -0.000000002967 -1261.23136705187 -0.000000000111 -1261.23136705187 -0.000000000003 -1261.23136705188 -0.000000000013 -1261.23136705 17 1.257571614048e+03 -4.342804047916e+03 1.143298660593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81635704e-04 -1.02174695e+00 3.50255949e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.031282449 0.040878646 -0.000934740 -0.031276671 0.040884163 0.000939677 -0.006028654 0.002271774 0.008675428 0.006025759 0.002255553 -0.008686335 0.012572655 -0.007039107 -0.005589112 -0.012563063 -0.007028506 0.005594014 -0.012796188 -0.033375580 -0.000116062 0.012791765 -0.033381691 0.000110661 0.008690053 0.000465586 -0.000895232 -0.008689458 0.000471366 0.000898599 0.002772720 -0.002850018 -0.000687697 -0.002775432 -0.002856149 0.000688531 0.003291509 -0.011154932 -0.001283246 0.003097166 0.010801627 -0.002792779 -0.003101811 0.010813348 0.002790707 -0.003292799 -0.011156079 0.001287586 0.040884163 0.013916259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1261.24822174905 -1261.24825382172 -0.000032072672 -1261.24825298604 0.000000835687 -1261.24825423830 -0.000001252262 -1261.24825424683 -0.000000008530 -1261.24825425343 -0.000000006607 -1261.24825425405 -0.000000000617 -1261.24825425406 -0.000000000007 -1261.24825425406 0.000000000001 -1261.24825425 9 1.256959255605e+03 -4.313771783322e+03 1.129305788935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 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 O O O O O O O O O O O O O O O O O O O O O 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 -100.707253 -100.707252 -14.004884 -14.004880 -9.962801 -9.962493 -9.956172 -9.956139 -9.908786 -9.908457 -9.186180 -9.186138 -7.011949 -7.011946 -6.998047 -6.998034 -6.997971 -6.997966 -0.854189 -0.839733 -0.797559 -0.765873 -0.745311 -0.660798 -0.654015 -0.559825 -0.556078 -0.498383 -0.476666 -0.463020 -0.455218 -0.402132 -0.398864 -0.385201 -0.371052 -0.363119 -0.324259 -0.317971 -0.297794 -0.284560 -0.276029 -0.264350 -0.226547 -0.213174 -0.151126 -0.044262 -0.040423 -0.005718 0.019939 0.062199 0.072697 0.103836 0.108675 0.125923 0.137197 0.155658 0.175435 0.215297 0.215743 0.242976 0.265526 0.265868 0.273786 0.337972 0.339678 0.347180 0.355287 0.362386 0.373692 0.388139 0.399005 0.400705 0.407294 0.412716 0.431093 0.445123 0.461247 0.465001 0.503862 0.517787 0.529036 0.540245 0.549457 0.607516 0.653509 0.654393 0.680622 0.681173 0.685808 0.727348 0.731859 0.757115 0.811410 0.833631 0.834888 0.884034 0.915476 0.939717 0.963836 1.019817 1.025812 1.083205 1.085386 1.109284 1.163582 1.217940 1.279130 1.381787 1.391434 1.488993 5.859364 5.869478 5.894520 5.898553 5.922764 5.981189 8.751958 8.917951 22.237107 22.561716 22.566815 22.638821 22.681922 22.777547 31.484003 31.509600 217.646901 217.831481 137.016823 137.016968 22.046930 22.047459 15.956066 15.955375 15.955215 15.958893 15.955349 15.955454 21.398315 21.398265 20.479265 20.479326 20.497177 20.497442 20.497986 20.498087 1.819124 1.892254 2.344662 2.930553 1.877687 2.093128 1.884256 1.627516 1.687296 1.297621 1.479056 1.744164 1.496904 1.563915 1.862258 1.801389 1.107202 1.614218 1.715100 1.403769 1.750150 2.278463 2.164551 2.533278 1.453514 1.771699 1.675508 2.688809 1.564326 1.757923 2.928966 1.390919 1.333436 1.298160 1.942713 1.310481 1.250318 1.462511 1.630996 1.338484 1.180524 1.775212 1.367806 1.060414 1.295375 1.405080 1.527356 1.548247 1.659240 2.111434 2.368114 1.900092 2.367230 1.575457 2.140265 1.564229 2.224964 2.428906 2.309336 2.128448 2.116986 1.814842 2.517227 2.860604 1.818125 2.541749 3.012879 3.209539 2.385334 3.131116 3.144087 3.156978 2.652779 2.631849 2.642270 3.094766 2.860530 3.021035 3.019825 3.161419 2.949113 3.147717 2.825552 3.046017 2.976346 3.436019 2.660804 3.859733 2.764795 2.912139 3.593961 3.631506 16.519227 16.526792 16.515258 16.576146 16.580855 16.509163 34.831230 34.914936 57.411760 57.407136 57.410690 57.391203 57.397282 57.382180 80.071716 80.070185 561.856587 562.058267 1.256959255605D+03 PT516.700S 2017-10-14T05:35:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N C C C C C C H H H H H H 0.018382 0.018388 -0.629773 -0.629732 0.488612 0.488539 -0.309690 -0.309674 -0.375819 -0.375808 0.229535 0.229517 0.287467 0.291300 0.291303 0.287454 0.00000 -9.96249 -9.95617 -9.95614 -9.90879 -9.90846 -9.18618 -9.18614 -7.01195 -7.01195 -6.99805 -6.99803 -6.99797 -6.99797 -0.85419 -0.83973 -0.79756 -0.76587 -0.74531 -0.66080 -0.65401 -0.55982 -0.55608 -0.49838 -0.47667 -0.46302 -0.45522 -0.40213 -0.39886 -0.38520 -0.37105 -0.36312 -0.32426 -0.31797 -0.29779 -0.28456 -0.27603 -0.26435 -0.22655 -0.21317 -0.15113 -0.04426 -0.04042 -0.00572 0.01994 0.06220 0.07270 0.10384 0.10868 0.12592 0.13720 0.15566 0.17543 0.21530 0.21574 0.24298 0.26553 0.26587 0.27379 0.33797 0.33968 0.34718 0.35529 0.36239 0.37369 0.38814 0.39901 0.40071 0.40729 0.41272 0.43109 0.44512 0.46125 0.46500 0.50386 0.51779 0.52904 0.54024 0.54946 0.60752 0.65351 0.65439 0.68062 0.68117 0.68581 0.72735 0.73186 0.75712 0.81141 0.83363 0.83489 0.88403 0.91548 0.93972 0.96384 1.01982 1.02581 1.08320 1.08539 1.10928 1.16358 1.21794 1.27913 1.38179 1.39143 1.48899 5.85936 5.86948 5.89452 5.89855 5.92276 5.98119 8.75196 8.91795 22.23711 22.56172 22.56681 22.63882 22.68192 22.77755 31.48400 31.50960 217.64690 217.83148 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 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14 H 1S 2S 15 H 1S 2S 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97470 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0.19839 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N C C C C C C H H H H H H -0.041738 -0.041739 -0.698570 -0.698570 0.635197 0.635197 -0.330529 -0.330528 -0.404542 -0.404542 0.219898 0.219898 0.306002 0.314282 0.314282 0.306002 0.00000 -6.96712388e-05 -1.31854535e+00 -5.76887544e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -3.3514 -0.0001 3.3514 -52.7381 -68.8398 -77.6414 -0.0009 -0.0609 0.0010 13.6683 -2.4334 -11.2349 -0.0009 -0.0609 0.0010 -0.0076 -106.3798 0.0315 -0.0007 -46.6360 0.0057 -0.0013 -23.4566 0.0076 -0.0500 -1031.8091 -1095.7683 -83.7171 -0.0014 -0.5763 -0.0022 -0.0033 0.1249 -0.0138 -351.7663 -267.6126 -216.8453 0.0045 0.0657 0.0027 0 -1261.2482543 2.682E-9 8.391E-5 10.1620536,-1.8091462,-8.3529074,-0.0006338,-0.0453117,0.0007181 C01 [X(C6H6Cl2N2)] -0.0000697 -1.3185454 -0.0000577 @ 0.000119430 0.000192629 0.000009186 -0.000119375 0.000192576 -0.000009199 0.000024161 -0.000006855 -0.000064279 -0.000024218 -0.000006931 0.000064453 0.000098221 0.000049141 0.000028145 -0.000098217 0.000049256 -0.000028240 -0.000169496 -0.000233440 -0.000059447 0.000169449 -0.000233355 0.000059579 -0.000016927 -0.000023269 0.000044266 0.000016893 -0.000023311 -0.000044319 0.000011354 0.000010300 0.000010875 -0.000011339 0.000010317 -0.000010933 -0.000049738 0.000036017 -0.000013583 -0.000053949 -0.000024565 0.000050400 0.000053986 -0.000024565 -0.000050632 0.000049765 0.000036055 0.000013728 170.98359999999997 AuxInfo=1/0/N:9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClNNC3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s1s5;s2s6s7;s5;s6s9;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000184269 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.98359999999997 0 1 AuxInfo=1/0/N:9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClNNC3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s1s5;s2s6s7;s5;s6s9;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16546.inp" -scrdir="/scratch/" chk=000184269-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000234 0.000084 0.007456 0.001993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.045439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.2584689049 128 288 128 45 45 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.98359999999997 AuxInfo=1/0/N:9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClNNC3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s1s5;s2s6s7;s5;s6s9;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 3.258752 0.000000 3.035836 5.270502 0.000000 5.270502 3.035836 5.696012 0.000000 2.787096 4.151151 1.395893 4.300119 0.000000 4.151152 2.787096 4.300119 1.395893 2.904226 0.000000 1.823585 2.813705 2.460908 3.752541 1.422185 2.472766 0.000000 2.813706 1.823586 3.752540 2.460908 2.472765 1.422185 1.408967 0.000000 4.098509 4.623271 2.464277 3.751348 1.424211 2.471298 2.420633 2.799702 0.000000 4.623273 4.098509 3.751349 2.464276 2.471299 1.424211 2.799704 2.420633 1.404485 0.000000 4.961836 5.719253 2.696974 4.627563 2.175422 3.455773 3.417422 3.895716 1.096074 2.165200 0.000000 5.719253 4.961835 4.627563 2.696973 3.455774 2.175422 3.895717 3.417421 2.165200 1.096073 2.482558 0.000000 4.044933 6.186710 1.014444 6.271578 2.100432 4.893022 3.377000 4.569344 2.681382 4.078535 2.483416 4.781384 0.000000 2.570793 5.338507 1.016065 6.268601 2.099630 4.890562 2.674773 4.076658 3.380178 4.567302 3.708440 5.516261 1.752769 0.000000 5.338509 2.570795 6.268602 1.016065 4.890563 2.099631 4.076660 2.674775 4.567302 3.380179 5.516261 3.708439 6.945856 6.717511 0.000000 6.186710 4.044932 6.271577 1.014444 4.893021 2.100431 4.569344 3.376998 4.078533 2.681380 4.781382 2.483414 6.724633 6.945854 1.752768 0.000000 C6H6Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.98359999999997 AuxInfo=1/0/N:9,10,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16ClClNNC3C3C3C3C3C3HHHHHH/rB:;;;s3;s4;s1s5;s2s6s7;s5;s6s9;s9;s10;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;; 1.2078235 0.9431832 0.5296120 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= 3240 NPrTT= 15802 LenC2= 2988 LenP2D= 10159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.01D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1261.05397465069 -1261.05811595069 -0.004141299998 -1261.19897088845 -0.140854937757 -1261.17764948341 0.021321405039 -1261.24496977417 -0.067320290756 -1261.24793812038 -0.002968346218 -1261.24804681956 -0.000108699174 -1261.24805578467 -0.000008965114 -1261.24805635466 -0.000000569989 -1261.24825402064 -0.000197665984 -1261.24825422200 -0.000000201355 -1261.24825417590 0.000000046099 -1261.24825425030 -0.000000074398 -1261.24825425279 -0.000000002495 -1261.24825425304 -0.000000000251 -1261.24825425307 -0.000000000023 -1261.24825425308 -0.000000000019 -1261.24825425 17 1.256959255844e+03 -4.313771756345e+03 1.129305777342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163160. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.32D-15 1.96D-09 XBig12= 3.45D+02 1.47D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.32D-15 1.96D-09 XBig12= 7.22D+01 2.79D+00. 48 vectors produced by pass 2 Test12= 7.32D-15 1.96D-09 XBig12= 5.35D-01 1.19D-01. 48 vectors produced by pass 3 Test12= 7.32D-15 1.96D-09 XBig12= 6.28D-04 4.25D-03. 40 vectors produced by pass 4 Test12= 7.32D-15 1.96D-09 XBig12= 1.23D-07 5.36D-05. 7 vectors produced by pass 5 Test12= 7.32D-15 1.96D-09 XBig12= 1.35D-11 6.28D-07. 2 vectors produced by pass 6 Test12= 7.32D-15 1.96D-09 XBig12= 4.69D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 241 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.988 0.000 119.947 0.006 0.000 38.580 277.788 0.000 242.586 -0.010 0.000 53.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT367.600S 2017-10-14T05:36:56.000+02:00 -100.70725 -100.70725 -14.00488 -14.00488 -9.96280 -9.96249 -9.95617 -9.95614 -9.90879 -9.90846 -9.18618 -9.18614 -7.01195 -7.01195 -6.99805 -6.99803 -6.99797 -6.99797 -0.85419 -0.83973 -0.79756 -0.76587 -0.74531 -0.66080 -0.65401 -0.55982 -0.55608 -0.49838 -0.47667 -0.46302 -0.45522 -0.40213 -0.39886 -0.38520 -0.37105 -0.36312 -0.32426 -0.31797 -0.29779 -0.28456 -0.27603 -0.26435 -0.22655 -0.21317 -0.15113 -0.04426 -0.04042 -0.00572 0.01994 0.06220 0.07270 0.10384 0.10868 0.12592 0.13720 0.15566 0.17543 0.21530 0.21574 0.24298 0.26553 0.26587 0.27379 0.33797 0.33968 0.34718 0.35529 0.36239 0.37369 0.38814 0.39901 0.40071 0.40729 0.41272 0.43109 0.44512 0.46125 0.46500 0.50386 0.51779 0.52904 0.54024 0.54946 0.60752 0.65351 0.65439 0.68062 0.68117 0.68581 0.72735 0.73186 0.75712 0.81141 0.83363 0.83489 0.88403 0.91548 0.93972 0.96384 1.01982 1.02581 1.08320 1.08539 1.10928 1.16358 1.21794 1.27913 1.38179 1.39143 1.48899 5.85936 5.86948 5.89452 5.89855 5.92276 5.98119 8.75196 8.91795 22.23711 22.56172 22.56681 22.63882 22.68192 22.77755 31.48400 31.50960 217.64690 217.83148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N C C C C C C H H H H H H -0.041738 -0.041739 -0.698570 -0.698570 0.635197 0.635197 -0.330529 -0.330528 -0.404542 -0.404543 0.219898 0.219898 0.306002 0.314282 0.314282 0.306002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N N C C C C C C -0.041738 -0.041739 -0.078286 -0.078286 0.635197 0.635197 -0.330529 -0.330528 -0.184644 -0.184644 0.00000 3.42359622e-07 1.31854563e+00 2.46615521e-06 1.36988245e+02 1.41764953e-05 1.19947347e+02 5.81888208e-03 3.49264780e-05 3.85803207e+01 -7.3395 -6.4268 -0.0029 -0.0022 0.0011 5.2258 90.7572 135.2888 199.0110 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 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 90.7537 135.2888 199.0110 221.0716 255.9631 272.9417 286.3364 305.9865 336.9746 353.2229 378.3732 378.8312 447.2076 470.6942 493.1501 504.4175 590.0662 710.7236 713.8863 787.7634 825.2507 905.8724 907.3950 1020.6418 1036.6380 1102.8393 1161.7106 1302.5961 1353.9586 1375.7176 1421.8327 1515.8573 1554.2233 1616.9093 1623.8575 1660.3985 3124.5715 3148.2279 3564.7398 3566.9974 3712.4285 3712.4913 12.6107 4.5210 30.2506 3.6104 6.0714 1.0905 1.2834 3.7385 7.8344 15.5826 1.0729 1.1130 6.4001 3.7921 6.7732 2.9781 3.7218 7.6419 5.6537 1.5657 7.3824 4.5709 1.3879 1.7979 1.7169 2.5076 1.1553 1.5672 6.0734 5.6984 5.6180 4.2114 7.2625 1.2403 1.1789 5.1471 1.0867 1.0969 1.0446 1.0454 1.1039 1.1039 0.0612 0.0488 0.7059 0.1040 0.2344 0.0479 0.0620 0.2062 0.5241 1.1455 0.0905 0.0941 0.7541 0.4950 0.9705 0.4465 0.7635 2.2743 1.6976 0.5725 2.9622 2.2100 0.6733 1.1034 1.0871 1.7970 0.9187 1.5668 6.5598 6.3542 6.6915 5.7016 10.3363 1.9105 1.8315 8.3606 6.2511 6.4055 7.8209 7.8369 8.9642 8.9646 0.0000 1.4092 0.1315 72.9251 0.3975 0.0007 299.8289 13.1338 0.0000 0.9429 285.2097 0.0054 0.3238 0.0003 7.3949 0.8208 3.5629 1.0485 0.0009 63.6533 79.7216 21.7152 0.0622 7.5033 66.7739 4.9344 3.1791 36.7860 1.0372 62.4993 3.0940 354.6138 7.2211 0.2046 389.8580 14.0127 15.6935 19.3350 144.9588 2.3738 1.9056 61.2177 17 17 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 0.34 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.29 0.00 0.00 -0.33 0.00 0.00 0.33 0.00 0.00 0.29 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 0.29 0.00 0.00 0.39 0.00 0.00 0.39 0.00 0.00 0.29 0.63 0.14 0.00 -0.63 0.14 0.00 -0.04 -0.01 0.00 0.04 -0.01 0.00 -0.04 -0.11 0.00 0.04 -0.11 0.00 0.02 -0.17 0.00 -0.02 -0.17 0.00 -0.01 -0.10 0.00 0.01 -0.10 0.00 0.01 -0.11 0.00 -0.01 -0.11 0.00 -0.13 0.04 0.00 0.04 0.04 0.00 -0.04 0.04 0.00 0.13 0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 0.55 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.55 -0.08 -0.17 0.00 -0.08 0.17 0.00 0.07 0.28 0.00 0.07 -0.28 0.00 0.06 0.05 0.00 0.06 -0.05 0.00 0.13 -0.01 0.00 0.13 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.01 0.00 -0.06 0.03 0.00 -0.06 -0.03 0.00 -0.10 0.38 0.00 0.23 0.38 0.00 0.23 -0.38 0.00 -0.10 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.69 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 -0.69 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 -0.69 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.69 0.02 -0.11 0.00 -0.02 -0.11 0.00 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