Gaussian 16 GINC-SGE70 SINDYJUL Title Card Required ES64L-G16RevC.01 17-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 12 12 21 21 126 (5D, 7F) 6-311G(d) 10 10 C2V[SGV(C4),SGV'(C2H2),X(H4)] C2V[SGV(C4),SGV'(C2H2),X(H4)] UM062X 6-311G(d) FOpt #p um062x 6-311g(d) opt freq gues=read geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,1.1333,-.952;.7782,0,-.5183;-.8122,0,1.0355;-1.2447,-.8898,1.4942;-1.2447,.8898,1.4942;1.2447,.8898,1.4942;.8122,0,1.0355;-.7782,0,-.5183;0,-1.1333,-.952;0,2.0535,-.3801;0,-2.0535,-.3801;1.2447,-.8898,1.4942; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/sindyjul/Opt_Reac_Iso_1586t_Sym_OSS/Opt_Reac_Iso_1586t_Sym_OSS.log chk=Opt_Reac_Iso_1586t_Sym_OSS nproc=32 mem=100gb #p um062x 6-311g(d) opt freq gues=read geom=allcheck 1/18=20,19=15,26=3,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=1,11=2,14=-4,25=1,30=1,71=1,74=-55,116=2/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1,11=2,14=-2,25=1,30=1,71=1,74=-55,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 1 12 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_1586t_Sym_OSS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 3 3 3 3 6 7 8 9 2 8 10 7 8 9 4 5 7 8 7 12 9 11 1.4415 1.4415 1.0835 1.5542 1.5563 1.4415 1.0905 1.0905 1.6244 1.5542 1.0905 1.0905 1.4415 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 8 1 1 7 7 4 4 4 5 5 7 2 2 2 3 3 6 1 1 2 3 2 8 1 1 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 9 9 10 10 7 9 8 9 5 7 8 7 8 8 3 6 12 6 12 12 3 9 3 9 11 11 120.5867 120.5867 108.2212 103.6554 91.2558 108.2212 109.3645 113.3688 115.4146 113.3688 115.4146 88.7442 88.7442 115.4146 115.4146 113.3688 113.3688 109.3645 108.2212 103.6554 91.2558 108.2212 120.5867 120.5867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 10 1 1 1 8 8 8 9 9 9 7 1 7 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 3 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 2 2 8 8 7 7 7 7 7 7 7 7 7 8 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 7 9 3 9 3 6 12 3 6 12 3 6 12 3 11 11 2 6 12 2 6 12 2 6 12 1 2 9 1 2 9 1 2 9 11 11 32.8598 147.6154 -32.8598 -147.6154 55.8589 -59.5348 171.2526 0.0 -115.3937 115.3937 -55.8589 -171.2526 59.5348 0.0 -147.6154 -32.8598 117.2681 -125.4637 0.0 -117.2681 0.0 125.4637 0.0 117.2681 -117.2681 -171.2526 -115.3937 -59.5348 59.5348 115.3937 171.2526 -55.8589 0.0 55.8589 147.6154 32.8598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 48 18 30 36 A1 A2 B1 B2 45 18 29 34 A1 A2 B1 B2 222 132 215.0376124708 5 4.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 9.93D-04 NBF= 45 18 29 34 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 45 18 29 34 Berny optimization. local minimum Step number 4 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00697 0.02714 0.03239 0.03322 0.04293 0.04402 0.04836 0.05201 0.05871 0.06145 0.06327 0.06733 0.07938 0.12851 0.13755 0.18175 0.18691 0.21832 0.24341 0.27347 0.27784 0.29656 0.34615 0.34761 0.34761 0.34761 0.34814 0.34999 0.35576 0.36637 -7.20771807e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D33 D34 D35 D36 2.75216 2.75216 2.04964 2.93881 2.98396 2.75216 2.05970 2.05970 3.01408 2.93881 2.05970 2.05970 2.75216 2.04964 2.12727 2.12727 1.90727 1.76998 1.57592 1.90727 1.90569 1.99000 1.99805 1.99000 1.99805 1.56567 1.56567 1.99805 1.99805 1.99000 1.99000 1.90569 1.90727 1.76998 1.57592 1.90727 2.12727 2.12727 0.63392 2.64637 -0.63392 -2.64637 0.96121 -1.07067 2.99308 0.00000 -2.03187 2.03187 -0.96121 -2.99308 1.07067 0.00000 -2.64637 -0.63392 2.03911 -2.20497 0.00000 -2.03911 0.00000 2.20497 0.00000 2.03911 -2.03911 -2.99308 -2.03187 -1.07067 1.07067 2.03187 2.99308 -0.96121 0.00000 0.96121 2.64637 0.63392 -0.00019 -0.00019 -0.00012 0.00032 0.00007 -0.00019 0.00004 0.00004 -0.00009 0.00032 0.00004 0.00004 -0.00019 -0.00012 0.00021 0.00021 -0.00026 0.00019 -0.00003 -0.00026 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00026 0.00019 -0.00003 -0.00026 0.00021 0.00021 0.00014 -0.00016 -0.00014 0.00016 -0.00002 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00005 0.00000 0.00016 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00005 0.00005 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00016 0.00014 0.00063 0.00063 -0.00008 0.00041 0.00260 0.00063 0.00005 0.00005 -0.00237 0.00041 0.00005 0.00005 0.00063 -0.00008 0.00109 0.00109 -0.00040 -0.00087 -0.00085 -0.00040 -0.00037 0.00024 -0.00038 0.00024 -0.00038 0.00085 0.00085 -0.00038 -0.00038 0.00024 0.00024 -0.00037 -0.00040 -0.00087 -0.00085 -0.00040 0.00109 0.00109 0.00245 0.00142 -0.00245 -0.00142 -0.00071 -0.00133 -0.00010 0.00000 -0.00062 0.00062 0.00071 0.00010 0.00133 0.00000 -0.00142 -0.00245 0.00005 0.00010 0.00000 -0.00005 0.00000 -0.00010 0.00000 0.00005 -0.00005 0.00010 -0.00062 -0.00133 0.00133 0.00062 -0.00010 0.00071 0.00000 -0.00071 0.00142 0.00245 -0.00086 -0.00086 -0.00032 0.00121 -0.00025 -0.00086 0.00010 0.00010 0.00036 0.00121 0.00010 0.00010 -0.00086 -0.00032 0.00082 0.00082 -0.00111 0.00120 0.00010 -0.00111 -0.00053 0.00057 -0.00018 0.00057 -0.00018 -0.00010 -0.00010 -0.00018 -0.00018 0.00057 0.00057 -0.00053 -0.00111 0.00120 0.00010 -0.00111 0.00082 0.00082 0.00007 -0.00104 -0.00007 0.00104 0.00015 -0.00040 0.00069 0.00000 -0.00054 0.00054 -0.00015 -0.00069 0.00040 0.00000 0.00104 -0.00007 -0.00013 -0.00025 0.00000 0.00013 0.00000 0.00025 0.00000 -0.00013 0.00013 -0.00069 -0.00054 -0.00040 0.00040 0.00054 0.00069 -0.00015 0.00000 0.00015 -0.00104 0.00007 -0.00023 -0.00023 -0.00040 0.00162 0.00235 -0.00023 0.00015 0.00015 -0.00201 0.00162 0.00015 0.00015 -0.00023 -0.00040 0.00190 0.00190 -0.00151 0.00033 -0.00074 -0.00151 -0.00090 0.00081 -0.00056 0.00081 -0.00056 0.00074 0.00074 -0.00056 -0.00056 0.00081 0.00081 -0.00090 -0.00151 0.00033 -0.00074 -0.00151 0.00190 0.00190 0.00252 0.00039 -0.00252 -0.00039 -0.00056 -0.00172 0.00059 0.00000 -0.00116 0.00116 0.00056 -0.00059 0.00172 0.00000 -0.00039 -0.00252 -0.00008 -0.00016 0.00000 0.00008 0.00000 0.00016 0.00000 -0.00008 0.00008 -0.00059 -0.00116 -0.00172 0.00172 0.00116 0.00059 0.00056 0.00000 -0.00056 0.00039 0.00252 2.75194 2.75194 2.04924 2.94042 2.98631 2.75194 2.05986 2.05986 3.01207 2.94042 2.05986 2.05986 2.75194 2.04924 2.12917 2.12917 1.90575 1.77031 1.57518 1.90575 1.90479 1.99081 1.99749 1.99081 1.99749 1.56642 1.56642 1.99749 1.99749 1.99081 1.99081 1.90479 1.90575 1.77031 1.57518 1.90575 2.12917 2.12917 0.63645 2.64676 -0.63645 -2.64676 0.96064 -1.07239 2.99368 0.00000 -2.03303 2.03303 -0.96064 -2.99368 1.07239 0.00000 -2.64676 -0.63645 2.03903 -2.20513 0.00000 -2.03903 0.00000 2.20513 0.00000 2.03903 -2.03903 -2.99368 -2.03303 -1.07239 1.07239 2.03303 2.99368 -0.96064 0.00000 0.96064 2.64676 0.63645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000123 0.001759 0.000556 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.600491e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 3 3 3 3 6 7 8 9 2 8 10 7 8 9 4 5 7 8 7 12 9 11 1.4564 1.4564 1.0846 1.5551 1.579 1.4564 1.0899 1.0899 1.595 1.5551 1.0899 1.0899 1.4564 1.0846 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 8 1 1 7 7 4 4 4 5 5 7 2 2 2 3 3 6 1 1 2 3 2 8 1 1 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 9 9 10 10 7 9 8 9 5 7 8 7 8 8 3 6 12 6 12 12 3 9 3 9 11 11 121.8836 121.8836 109.2783 101.4124 90.2936 109.2783 109.188 114.0188 114.48 114.0188 114.48 89.7064 89.7064 114.48 114.48 114.0188 114.0188 109.188 109.2783 101.4124 90.2936 109.2783 121.8836 121.8836 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002 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 10 10 10 10 1 1 1 8 8 8 9 9 9 7 1 7 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 2 2 8 8 7 7 7 7 7 7 7 7 7 8 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 7 9 3 9 3 6 12 3 6 12 3 6 12 3 11 11 2 6 12 2 6 12 2 6 12 1 2 9 1 2 9 1 2 9 11 36.3212 151.6258 -36.3212 -151.6258 55.0731 -61.3447 171.4909 0.0 -116.4178 116.4178 -55.0731 -171.4909 61.3447 0.0 -151.6258 -36.3212 116.8322 -126.3357 0.0 -116.8322 0.0 126.3357 0.0 116.8322 -116.8322 -171.4909 -116.4178 -61.3447 61.3447 116.4178 171.4909 -55.0731 0.0 55.0731 151.6258 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0002 1 0.000000 1.441530 0.000000 2.427862 2.223416 0.000000 3.409687 2.988914 1.090451 0.000000 2.755469 2.988914 1.090451 1.779526 0.000000 2.755469 2.249258 2.287600 3.060111 2.489491 0.000000 2.427862 1.554166 1.624440 2.287600 2.287600 1.090451 0.000000 1.441530 1.556319 1.554166 2.249258 2.249258 2.988914 2.223416 0.000000 2.266534 1.441530 2.427862 2.755469 3.409687 3.409687 2.427862 1.441530 0.000000 1.083492 2.200334 2.623085 3.704725 2.533078 2.533078 2.623085 2.200334 3.237684 0.000000 3.237684 2.200334 2.623085 2.533078 3.704725 3.704725 2.623085 2.200334 1.083492 4.106994 0.000000 3.409687 2.249258 2.287600 2.489491 3.060111 1.779526 1.090451 2.988914 2.755469 3.704725 2.533078 0.000000 C6H6 C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-1.1333,0,-.952;0,.7782,-.5182;0,-.8122,1.0356;.8898,-1.2447,1.4942;-.8898,-1.2447,1.4942;-.8898,1.2447,1.4942;0,.8122,1.0356;0,-.7782,-.5182;1.1333,0,-.952;-2.0535,0,-.3801;2.0535,0,-.3801;.8898,1.2447,1.4942; 6.3870210 5.0794277 4.7949654 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,1.1271,-.9682;.7895,0,-.4914;-.7975,0,1.0637;-1.2411,-.8884,1.5131;-1.2411,.8884,1.5131;1.2411,.8884,1.5131;.7975,0,1.0637;-.7895,0,-.4914;0,-1.1271,-.9682;0,2.0837,-.4569;0,-2.0837,-.4569;1.2411,-.8884,1.5131; 0.000000 1.456383 0.000000 2.456640 2.221943 0.000000 3.429211 2.988453 1.089947 0.000000 2.784652 2.988453 1.089947 1.776761 0.000000 2.784652 2.238578 2.268737 3.052635 2.482277 0.000000 2.456640 1.555149 1.594981 2.268737 2.268737 1.089947 0.000000 1.456383 1.579043 1.555149 2.238578 2.238578 2.988453 2.221943 0.000000 2.254215 1.456383 2.456640 2.784652 3.429211 3.429211 2.456640 1.456383 0.000000 1.084623 2.228488 2.699988 3.775496 2.617260 2.617260 2.699988 2.228488 3.251219 0.000000 3.251219 2.228488 2.699988 2.617260 3.775496 3.775496 2.699988 2.228488 1.084623 4.167312 0.000000 3.429211 2.238578 2.268737 2.482277 3.052635 1.776761 1.089947 2.988453 2.784652 3.775496 2.617260 0.000000 C6H6 C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-1.1271,0,-.9774;0,.7895,-.5006;0,-.7975,1.0545;.8884,-1.2411,1.5039;-.8884,-1.2411,1.5039;-.8884,1.2411,1.5039;0,.7975,1.0545;0,-.7895,-.5006;1.1271,0,-.9774;-2.0837,0,-.4661;2.0837,0,-.4661;.8884,1.2411,1.5039; 6.4089126 4.9892012 4.7107398 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 1.00D-03 NBF= 45 18 29 34 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 45 18 29 34 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Alpha Occupied (A1) (B2) (A1) (B2) (?A) (?A) (?B) (?B) (?B) (B2) (?B) (B2) (?B) (?B) (B2) (?B) (?B) (B2) (B2) (?B) (?B) Virtual (?B) (B2) (?B) (?B) (B2) (?B) (?B) (B2) (?B) (B2) (B2) (?B) (B2) (B2) (?B) (?B) (?B) (?B) (B2) (B2) (?B) (?B) (?B) (B2) (?B) (B2) (?B) (?B) (?B) (B2) (B2) (?B) (B2) (?B) (B2) (B2) (?B) (B2) (?B) (?B) (?B) (?B) (B2) (?B) (?B) (?C) (?B) (?C) (B1) (?C) (?B) (?C) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?B) (?C) (?B) (?C) (?B) (?C) (?C) (?B) (?B) (?B) (?C) (?B) (?C) (?C) (?C) (?B) (?B) (?B) (B2) (A2) (?B) (?B) (?B) (?D) (?B) (?D) (?B) (?B) (?B) (?D) (?B) (?D) (B2) (?B) (?B) (?B) (?E) (?E) (B2) (A1) (A1) (B2) (B2) (?A) (?A) Beta Occupied (A1) (B2) (A1) (B2) (?A) (?A) (?B) (?B) (?B) (B2) (?B) (B2) (?B) (?B) (B2) (?B) (?B) (B2) (B2) (?B) (?B) Virtual (?B) (B2) (?B) (?B) (B2) (?B) (?B) (B2) (?B) (B2) (B2) (?B) (B2) (B2) (?B) (?B) (?B) (?B) (B2) (B2) (?B) (?B) (?B) (B2) (?B) (B2) (?B) (?B) (?B) (B2) (B2) (?B) (B2) (?B) (B2) (B2) (?B) (B2) (?B) (?B) (?B) (?B) (B2) (?B) (?B) (?C) (?B) (?C) (B1) (?C) (?B) (?C) (?B) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (?B) (?C) (?B) (?C) (?B) (?C) (?C) (?B) (?B) (?B) (?C) (?B) (?C) (?C) (?C) (?B) (?B) (?B) (B2) (A2) (?B) (?B) (?B) (?D) (?B) (?D) (?B) (?B) (?B) (?D) (?B) (?D) (B2) (?B) (?B) (?B) (?E) (?E) (B2) (A1) (A1) (B2) (B2) (?A) (?A) 0.4554 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H 13 13 13 1 1 1 13 13 13 1 1 1 -0.29249 0.00000 0.00000 0.00178 -0.00178 -0.00178 0.00000 0.00000 0.29249 -0.00276 0.00276 0.00178 -164.40608 0.00000 0.00000 3.98046 -3.98046 -3.98046 0.00000 0.00000 164.40608 -6.17055 6.17055 3.98046 -58.66418 0.00000 0.00000 1.42033 -1.42033 -1.42033 0.00000 0.00000 58.66418 -2.20180 2.20180 1.42033 -54.83996 0.00000 0.00000 1.32774 -1.32774 -1.32774 0.00000 0.00000 54.83996 -2.05827 2.05827 1.32774 1 2 3 4 5 6 7 8 9 10 11 12 0.285330 0.000000 0.000000 -0.001980 0.001980 0.001980 0.000000 0.000000 -0.285330 -0.020141 0.020141 -0.001980 0.253930 0.000000 0.000000 -0.001748 0.001748 0.001748 0.000000 0.000000 -0.253930 0.030450 -0.030450 -0.001748 -0.539261 0.000000 0.000000 0.003728 -0.003728 -0.003728 0.000000 0.000000 0.539261 -0.010309 0.010309 0.003728 1 2 3 4 5 6 7 8 9 10 11 12 0.000000 0.000982 -0.007290 0.002718 0.002718 -0.002718 0.007290 -0.000982 0.000000 0.000000 0.000000 -0.002718 -0.102160 -0.027138 -0.022844 -0.001106 -0.001106 -0.001106 -0.022844 -0.027138 -0.102160 0.025542 0.025542 -0.001106 0.000000 0.000000 0.000000 -0.002555 0.002555 -0.002555 0.000000 0.000000 0.000000 0.000000 0.000000 0.002555 0.1211 0.0 0.9926 0.0 1.0 0.0 0.9926 0.0 -0.1211 -0.5517 0.2539 0.2978 -74.037 34.075 39.962 -26.418 12.159 14.259 -24.696 11.366 13.33 1 C 13 0.7071 -0.0256 0.7066 0.0 0.9993 0.0362 0.7071 0.0256 -0.7066 -0.0272 0.0 0.0272 -3.644 0.0 3.644 -1.3 0.0 1.3 -1.216 0.0 1.216 2 C 13 0.7071 0.215 0.6736 0.0 0.9527 -0.304 0.7071 -0.215 -0.6736 -0.024 0.0 0.024 -3.218 0.0 3.218 -1.148 0.0 1.148 -1.073 0.0 1.073 3 C 13 -0.6712 0.7293 0.1328 0.6838 0.5401 0.4906 -0.2861 -0.4201 0.8612 -0.0047 -6.0E-4 0.0053 -2.516 -0.335 2.85 -0.898 -0.119 1.017 -0.839 -0.112 0.951 4 H 1 0.2861 -0.4201 0.8612 0.6838 -0.5401 -0.4906 0.6712 0.7293 0.1328 -0.0053 6.0E-4 0.0047 -2.85 0.335 2.516 -1.017 0.119 0.898 -0.951 0.112 0.839 5 H 1 0.2861 0.4201 0.8612 0.6838 0.5401 -0.4906 -0.6712 0.7293 -0.1328 -0.0053 6.0E-4 0.0047 -2.85 0.335 2.516 -1.017 0.119 0.898 -0.951 0.112 0.839 6 H 1 0.7071 -0.215 0.6736 0.0 0.9527 0.304 0.7071 0.215 -0.6736 -0.024 0.0 0.024 -3.218 0.0 3.218 -1.148 0.0 1.148 -1.073 0.0 1.073 7 C 13 0.7071 0.0256 0.7066 0.0 0.9993 -0.0362 0.7071 -0.0256 -0.7066 -0.0272 0.0 0.0272 -3.644 0.0 3.644 -1.3 0.0 1.3 -1.216 0.0 1.216 8 C 13 0.9926 0.0 0.1211 0.0 1.0 0.0 -0.1211 0.0 0.9926 -0.2978 -0.2539 0.5517 -39.962 -34.075 74.037 -14.259 -12.159 26.418 -13.33 -11.366 24.696 9 C 13 0.771 0.0 -0.6368 0.6368 0.0 0.771 0.0 1.0 0.0 -0.0412 0.0108 0.0304 -22.002 5.755 16.246 -7.851 2.054 5.797 -7.339 1.92 5.419 10 H 1 0.0 1.0 0.0 -0.6368 0.0 0.771 0.771 0.0 0.6368 -0.0304 -0.0108 0.0412 -16.246 -5.755 22.002 -5.797 -2.054 7.851 -5.419 -1.92 7.339 11 H 1 -2.82751600e-12 -1.95532479e-12 1.43684802e+00 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 1 6 6 6 1 1 1 0.000000000 0.004702146 -0.007570359 0.011827487 0.000000000 0.007775612 0.006534931 0.000000000 0.002532452 -0.000399801 0.000189937 -0.000646585 -0.000399801 -0.000189937 -0.000646585 0.000399801 -0.000189937 -0.000646585 -0.006534931 0.000000000 0.002532452 -0.011827487 0.000000000 0.007775612 0.000000000 -0.004702146 -0.007570359 0.000000000 0.001209653 -0.001444535 0.000000000 -0.001209653 -0.001444535 0.000399801 0.000189937 -0.000646585 0.011827487 0.004305466 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) 0.5857 0.6431 open -231.929417431 13 0.6629 2.310281438739e+02 -9.649496726694e+02 2.880309489068e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13405593812 LenY= 13405575947 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929374042474 DIIS: error= 4.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -231.929374042474 IErMin= 1 ErrMin= 4.16D-04 ErrMax= 4.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-05 BMatP= 9.09D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.217 Goal= None Shift= 0.000 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=9.59D-04 OVMax= 2.23D-03 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929408440030 Delta-E= -0.000034397556 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -231.929408440030 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 9.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: 0.411D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.411D-01 0.959D+00 Gap= 0.217 Goal= None Shift= 0.000 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=4.63D-04 DE=-3.44D-05 OVMax= 1.69D-03 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929411454616 Delta-E= -0.000003014586 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -231.929411454616 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 8.16D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: -0.775D-01 0.504D+00 0.574D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.773D-01 0.503D+00 0.574D+00 Gap= 0.218 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.06D-05 MaxDP=1.79D-04 DE=-3.01D-06 OVMax= 6.61D-04 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929413834542 Delta-E= -0.000002379926 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -231.929413834542 IErMin= 4 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-07 BMatP= 7.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03-0.500D-01-0.581D-01 0.111D+01 Coeff: -0.438D-03-0.500D-01-0.581D-01 0.111D+01 Gap= 0.218 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=9.99D-06 MaxDP=1.89D-04 DE=-2.38D-06 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929414953385 Delta-E= -0.000001118843 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -231.929414953385 IErMin= 5 ErrMin= 4.15D-05 ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-07 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01-0.137D+00-0.227D+00 0.487D+00 0.857D+00 Coeff: 0.200D-01-0.137D+00-0.227D+00 0.487D+00 0.857D+00 Gap= 0.218 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=8.55D-06 MaxDP=1.62D-04 DE=-1.12D-06 OVMax= 9.92D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929415782494 Delta-E= -0.000000829110 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -231.929415782494 IErMin= 6 ErrMin= 3.52D-05 ErrMax= 3.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 3.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-02 0.188D-01-0.962D-01-0.738D+00-0.461D+00 0.227D+01 Coeff: 0.918D-02 0.188D-01-0.962D-01-0.738D+00-0.461D+00 0.227D+01 Gap= 0.218 Goal= None Shift= 0.000 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=3.96D-04 DE=-8.29D-07 OVMax= 2.54D-03 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929417101484 Delta-E= -0.000001318990 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -231.929417101484 IErMin= 7 ErrMin= 1.40D-05 ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-08 BMatP= 2.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.979D-02 0.913D-01 0.958D-01-0.253D+00-0.101D+01 0.823D+00 Coeff-Com: 0.126D+01 Coeff: -0.979D-02 0.913D-01 0.958D-01-0.253D+00-0.101D+01 0.823D+00 Coeff: 0.126D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=2.65D-04 DE=-1.32D-06 OVMax= 1.65D-03 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929417420509 Delta-E= -0.000000319025 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -231.929417420509 IErMin= 8 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 8.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-02 0.177D-01 0.338D-01 0.752D-01-0.194D+00-0.130D+00 Coeff-Com: 0.240D+00 0.962D+00 Coeff: -0.380D-02 0.177D-01 0.338D-01 0.752D-01-0.194D+00-0.130D+00 Coeff: 0.240D+00 0.962D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.78D-06 MaxDP=5.11D-05 DE=-3.19D-07 OVMax= 3.16D-04 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929417430549 Delta-E= -0.000000010040 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -231.929417430549 IErMin= 9 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 5.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.459D-03-0.952D-02-0.665D-02 0.705D-01 0.118D+00-0.174D+00 Coeff-Com: -0.147D+00 0.311D+00 0.838D+00 Coeff: 0.459D-03-0.952D-02-0.665D-02 0.705D-01 0.118D+00-0.174D+00 Coeff: -0.147D+00 0.311D+00 0.838D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=3.16D-07 MaxDP=6.40D-06 DE=-1.00D-08 OVMax= 1.78D-05 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929417431030 Delta-E= -0.000000000481 Rises=F Damp=F DIIS: error= 3.61D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -231.929417431030 IErMin=10 ErrMin= 3.61D-07 ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-11 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-03-0.297D-02-0.384D-02 0.776D-02 0.390D-01-0.241D-01 Coeff-Com: -0.466D-01-0.183D-01 0.175D+00 0.873D+00 Coeff: 0.327D-03-0.297D-02-0.384D-02 0.776D-02 0.390D-01-0.241D-01 Coeff: -0.466D-01-0.183D-01 0.175D+00 0.873D+00 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.67D-08 MaxDP=1.15D-06 DE=-4.81D-10 OVMax= 6.82D-06 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929417431053 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 7.24D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -231.929417431053 IErMin=11 ErrMin= 7.24D-08 ErrMax= 7.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 4.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.716D-04 0.104D-02 0.822D-03-0.590D-02-0.127D-01 0.156D-01 Coeff-Com: 0.148D-01-0.216D-01-0.688D-01-0.654D-01 0.114D+01 Coeff: -0.716D-04 0.104D-02 0.822D-03-0.590D-02-0.127D-01 0.156D-01 Coeff: 0.148D-01-0.216D-01-0.688D-01-0.654D-01 0.114D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.74D-08 MaxDP=2.38D-07 DE=-2.29D-11 OVMax= 8.90D-07 Cycle 12 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929417431054 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -231.929417431054 IErMin=12 ErrMin= 1.66D-08 ErrMax= 1.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 1.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-05 0.403D-04 0.101D-03 0.646D-04-0.916D-03-0.214D-03 Coeff-Com: 0.116D-02 0.697D-03-0.331D-02-0.322D-01-0.528D-01 0.109D+01 Coeff: -0.672D-05 0.403D-04 0.101D-03 0.646D-04-0.916D-03-0.214D-03 Coeff: 0.116D-02 0.697D-03-0.331D-02-0.322D-01-0.528D-01 0.109D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=3.03D-07 DE=-1.14D-12 OVMax= 1.83D-06 Cycle 13 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929417431056 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.30D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -231.929417431056 IErMin=13 ErrMin= 5.30D-09 ErrMax= 5.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-15 BMatP= 1.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.211D-05-0.202D-04-0.258D-04 0.761D-04 0.281D-03-0.984D-04 Coeff-Com: -0.348D-03 0.979D-04 0.187D-02 0.637D-02-0.176D-01-0.275D+00 Coeff-Com: 0.128D+01 Coeff: 0.211D-05-0.202D-04-0.258D-04 0.761D-04 0.281D-03-0.984D-04 Coeff: -0.348D-03 0.979D-04 0.187D-02 0.637D-02-0.176D-01-0.275D+00 Coeff: 0.128D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.24D-09 MaxDP=2.69D-08 DE=-2.05D-12 OVMax= 4.00D-08 Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. 0.6629 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H 13 13 13 1 1 1 13 13 13 1 1 1 -0.35769 0.00000 0.00000 0.00217 -0.00217 -0.00217 0.00000 0.00000 0.35769 -0.00216 0.00216 0.00217 -201.05708 0.00000 0.00000 4.83969 -4.83969 -4.83969 0.00000 0.00000 201.05708 -4.82332 4.82332 4.83969 -71.74216 0.00000 0.00000 1.72692 -1.72692 -1.72692 0.00000 0.00000 71.74216 -1.72108 1.72108 1.72692 -67.06542 0.00000 0.00000 1.61435 -1.61435 -1.61435 0.00000 0.00000 67.06542 -1.60888 1.60888 1.61435 1 2 3 4 5 6 7 8 9 10 11 12 0.362660 0.000000 0.000000 -0.002347 0.002347 0.002347 0.000000 0.000000 -0.362660 -0.028125 0.028125 -0.002347 0.312183 0.000000 0.000000 -0.002097 0.002097 0.002097 0.000000 0.000000 -0.312183 0.037331 -0.037331 -0.002097 -0.674843 0.000000 0.000000 0.004444 -0.004444 -0.004444 0.000000 0.000000 0.674843 -0.009206 0.009206 0.004444 1 2 3 4 5 6 7 8 9 10 11 12 0.000000 -0.002243 -0.008898 0.003106 0.003106 -0.003106 0.008898 0.002243 0.000000 0.000000 0.000000 -0.003106 -0.071436 -0.029900 -0.027831 -0.001397 -0.001397 -0.001397 -0.027831 -0.029900 -0.071436 0.029720 0.029720 -0.001397 0.000000 0.000000 0.000000 -0.003066 0.003066 -0.003066 0.000000 0.000000 0.000000 0.000000 0.000000 0.003066 0.0684 0.0 0.9977 0.0 1.0 0.0 0.9977 0.0 -0.0684 -0.6797 0.3122 0.3676 -91.214 41.892 49.322 -32.548 14.948 17.599 -30.426 13.974 16.452 1 C 13 0.7071 0.0529 0.7051 0.0 0.9972 -0.0748 0.7071 -0.0529 -0.7051 -0.03 0.0 0.03 -4.024 0.0 4.024 -1.436 0.0 1.436 -1.342 0.0 1.342 2 C 13 0.7071 0.2153 0.6735 0.0 0.9525 -0.3045 0.7071 -0.2153 -0.6735 -0.0292 0.0 0.0292 -3.921 0.0 3.921 -1.399 0.0 1.399 -1.308 0.0 1.308 3 C 13 -0.6674 0.7328 0.1325 0.6875 0.538 0.4878 -0.2862 -0.4166 0.8629 -0.0055 -9.0E-4 0.0064 -2.924 -0.484 3.408 -1.043 -0.173 1.216 -0.975 -0.161 1.137 4 H 1 0.2862 -0.4166 0.8629 0.6875 -0.538 -0.4878 0.6674 0.7328 0.1325 -0.0064 9.0E-4 0.0055 -3.408 0.484 2.924 -1.216 0.173 1.043 -1.137 0.161 0.975 5 H 1 0.2862 0.4166 0.8629 0.6875 0.538 -0.4878 -0.6674 0.7328 -0.1325 -0.0064 9.0E-4 0.0055 -3.408 0.484 2.924 -1.216 0.173 1.043 -1.137 0.161 0.975 6 H 1 0.7071 -0.2153 0.6735 0.0 0.9525 0.3045 0.7071 0.2153 -0.6735 -0.0292 0.0 0.0292 -3.921 0.0 3.921 -1.399 0.0 1.399 -1.308 0.0 1.308 7 C 13 0.7071 -0.0529 0.7051 0.0 0.9972 0.0748 0.7071 0.0529 -0.7051 -0.03 0.0 0.03 -4.024 0.0 4.024 -1.436 0.0 1.436 -1.342 0.0 1.342 8 C 13 0.9977 0.0 0.0684 0.0 1.0 0.0 -0.0684 0.0 0.9977 -0.3676 -0.3122 0.6797 -49.322 -41.892 91.214 -17.599 -14.948 32.548 -16.452 -13.974 30.426 9 C 13 0.8072 0.0 -0.5902 0.5902 0.0 0.8072 0.0 1.0 0.0 -0.0499 0.0125 0.0373 -26.6 6.682 19.918 -9.492 2.384 7.107 -8.873 2.229 6.644 10 H 1 0.0 1.0 0.0 -0.5902 0.0 0.8072 0.8072 0.0 0.5902 -0.0373 -0.0125 0.0499 -19.918 -6.682 26.6 -7.107 -2.384 9.492 -6.644 -2.229 8.873 11 H 1 PT566.400S 2024-06-17T10:45:45.000 -1.70530257e-13 -1.23456800e-13 1.33359476e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(?B)|(?B)|(?B)|(B2)|(B2)|(?B)|(?B)|(?B)|(B2)|(?B)|(B2)|(?B)|(?B)|(?B)|(B2)|(B2)|(?B)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(?B)|(?B)|(B2)|(?B)|(?B)|(?C)|(?B)|(?C)|(B1)|(?C)|(?B)|(?C)|(?B)|(?B)|(?B)|(?B)|(?B)|(?C)|(?C)|(?C)|(?B)|(?C)|(?B)|(?C)|(?B)|(?C)|(?C)|(?B)|(?B)|(?B)|(?C)|(?B)|(?C)|(?C)|(?C)|(?B)|(?B)|(?B)|(B2)|(A2)|(?B)|(?B)|(?B)|(?D)|(?B)|(?D)|(?B)|(?B)|(?B)|(?D)|(?B)|(?D)|(B2)|(?B)|(?B)|(?B)|(?E)|(?E)|(B2)|(A1)|(A1)|(B2)|(B2)|(?A)|(?A)|Beta|Orbitals: (?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(?B)|(?B)|(?B)|(B2)|(B2)|(?B)|(?B)|(?B)|(B2)|(?B)|(B2)|(?B)|(?B)|(?B)|(B2)|(B2)|(?B)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(?B)|(?B)|(B2)|(?B)|(?B)|(?C)|(?B)|(?C)|(B1)|(?C)|(?B)|(?C)|(?B)|(?B)|(?B)|(?B)|(?B)|(?C)|(?C)|(?C)|(?B)|(?C)|(?B)|(?C)|(?B)|(?C)|(?C)|(?B)|(?B)|(?B)|(?C)|(?B)|(?C)|(?C)|(?C)|(?B)|(?B)|(?B)|(B2)|(A2)|(?B)|(?B)|(?B)|(?D)|(?B)|(?D)|(?B)|(?B)|(?B)|(?D)|(?B)|(?D)|(B2)|(?B)|(?B)|(?B)|(?E)|(?E)|(B2)|(A1)|(A1)|(B2)|(B2)|(?A)|(?A)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-10.59811|-10.59778|-10.57927|-10.57903|-10.55589|Alpha|occ.|eigenvalues|--|-10.55003|-1.09717|-0.85410|-0.79215|-0.76724|Alpha|occ.|eigenvalues|--|-0.60356|-0.59658|-0.58416|-0.53319|-0.48388|Alpha|occ.|eigenvalues|--|-0.46538|-0.46111|-0.39379|-0.37871|-0.36050|Alpha|occ.|eigenvalues|--|-0.25598|Alpha|virt.|eigenvalues|--|-0.04278|0.05039|0.07078|0.09447|0.11000|Alpha|virt.|eigenvalues|--|0.12198|0.16335|0.16338|0.18935|0.19152|Alpha|virt.|eigenvalues|--|0.23783|0.27488|0.28905|0.31366|0.32468|Alpha|virt.|eigenvalues|--|0.34855|0.37144|0.39577|0.41950|0.42135|Alpha|virt.|eigenvalues|--|0.42158|0.47660|0.49784|0.50749|0.53014|Alpha|virt.|eigenvalues|--|0.57501|0.59119|0.59219|0.60363|0.61278|Alpha|virt.|eigenvalues|--|0.63305|0.65276|0.65361|0.66439|0.66803|Alpha|virt.|eigenvalues|--|0.67269|0.69691|0.70820|0.71172|0.76951|Alpha|virt.|eigenvalues|--|0.93159|0.95238|0.97680|1.03216|1.07917|Alpha|virt.|eigenvalues|--|1.18581|1.24247|1.31664|1.36810|1.39929|Alpha|virt.|eigenvalues|--|1.44857|1.52121|1.53052|1.53504|1.57386|Alpha|virt.|eigenvalues|--|1.63480|1.67164|1.67653|1.70164|1.71760|Alpha|virt.|eigenvalues|--|1.71760|1.78617|1.81696|1.82842|1.89890|Alpha|virt.|eigenvalues|--|1.92823|2.03652|2.05145|2.07167|2.08922|Alpha|virt.|eigenvalues|--|2.09924|2.19266|2.21006|2.25125|2.26106|Alpha|virt.|eigenvalues|--|2.42011|2.45680|2.49055|2.49538|2.63385|Alpha|virt.|eigenvalues|--|2.65814|2.76929|2.82768|2.87546|2.94817|Alpha|virt.|eigenvalues|--|2.96495|3.00391|3.14032|3.15106|3.27766|Alpha|virt.|eigenvalues|--|3.29021|3.32852|3.53416|3.62535|3.87178|Alpha|virt.|eigenvalues|--|3.95821|4.03856|4.04769|4.25198|23.51755|Alpha|virt.|eigenvalues|--|23.67210|23.69002|23.92069|24.02721|24.07465|Beta|occ.|eigenvalues|--|-10.59811|-10.59778|-10.57927|-10.57903|-10.55589|Beta|occ.|eigenvalues|--|-10.55003|-1.09717|-0.85410|-0.79215|-0.76724|Beta|occ.|eigenvalues|--|-0.60356|-0.59658|-0.58416|-0.53319|-0.48388|Beta|occ.|eigenvalues|--|-0.46538|-0.46111|-0.39379|-0.37871|-0.36050|Beta|occ.|eigenvalues|--|-0.25598|Beta|virt.|eigenvalues|--|-0.04278|0.05039|0.07078|0.09447|0.11000|Beta|virt.|eigenvalues|--|0.12198|0.16335|0.16338|0.18935|0.19152|Beta|virt.|eigenvalues|--|0.23783|0.27488|0.28905|0.31366|0.32468|Beta|virt.|eigenvalues|--|0.34855|0.37144|0.39577|0.41950|0.42135|Beta|virt.|eigenvalues|--|0.42158|0.47660|0.49784|0.50749|0.53014|Beta|virt.|eigenvalues|--|0.57501|0.59119|0.59219|0.60363|0.61278|Beta|virt.|eigenvalues|--|0.63305|0.65276|0.65361|0.66439|0.66803|Beta|virt.|eigenvalues|--|0.67269|0.69691|0.70820|0.71172|0.76951|Beta|virt.|eigenvalues|--|0.93159|0.95238|0.97680|1.03216|1.07917|Beta|virt.|eigenvalues|--|1.18581|1.24247|1.31664|1.36810|1.39929|Beta|virt.|eigenvalues|--|1.44857|1.52121|1.53052|1.53504|1.57386|Beta|virt.|eigenvalues|--|1.63480|1.67164|1.67653|1.70164|1.71760|Beta|virt.|eigenvalues|--|1.71760|1.78617|1.81696|1.82842|1.89890|Beta|virt.|eigenvalues|--|1.92823|2.03652|2.05145|2.07167|2.08922|Beta|virt.|eigenvalues|--|2.09924|2.19266|2.21006|2.25125|2.26106|Beta|virt.|eigenvalues|--|2.42011|2.45680|2.49055|2.49538|2.63385|Beta|virt.|eigenvalues|--|2.65814|2.76929|2.82768|2.87546|2.94817|Beta|virt.|eigenvalues|--|2.96495|3.00391|3.14032|3.15106|3.27766|Beta|virt.|eigenvalues|--|3.29021|3.32852|3.53416|3.62535|3.87178|Beta|virt.|eigenvalues|--|3.95821|4.03856|4.04769|4.25198|23.51755|Beta|virt.|eigenvalues|--|23.67210|23.69002|23.92069|24.02721|24.07465|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|C|5.502743|0.324586|-0.082675|0.010350|-0.011076|-0.011076|2|C|0.324586|5.349660|-0.056430|0.007086|0.007086|-0.036099|3|C|-0.082675|-0.056430|5.506259|0.379081|0.379081|-0.032243|4|H|0.010350|0.007086|0.379081|0.460038|-0.026642|0.001790|5|H|-0.011076|0.007086|0.379081|-0.026642|0.460038|-0.002708|6|H|-0.011076|-0.036099|-0.032243|0.001790|-0.002708|0.460038|7|C|-0.082675|0.299795|0.204266|-0.032243|-0.032243|0.379081|8|C|0.324586|-0.117342|0.299795|-0.036099|-0.036099|0.007086|9|C|-0.124853|0.324586|-0.082675|-0.011076|0.010350|0.010350|10|H|0.404138|-0.048346|-0.001965|0.000537|-0.000704|-0.000704|11|H|0.007485|-0.048346|-0.001965|-0.000704|0.000537|0.000537|12|H|0.010350|-0.036099|-0.032243|-0.002708|0.001790|-0.026642|7|8|9|10|11|12|1|C|-0.082675|0.324586|-0.124853|0.404138|0.007485|0.010350|2|C|0.299795|-0.117342|0.324586|-0.048346|-0.048346|-0.036099|3|C|0.204266|0.299795|-0.082675|-0.001965|-0.001965|-0.032243|4|H|-0.032243|-0.036099|-0.011076|0.000537|-0.000704|-0.002708|5|H|-0.032243|-0.036099|0.010350|-0.000704|0.000537|0.001790|6|H|0.379081|0.007086|0.010350|-0.000704|0.000537|-0.026642|7|C|5.506259|-0.056430|-0.082675|-0.001965|-0.001965|0.379081|8|C|-0.056430|5.349660|0.324586|-0.048346|-0.048346|0.007086|9|C|-0.082675|0.324586|5.502743|0.007485|0.404138|-0.011076|10|H|-0.001965|-0.048346|0.007485|0.471178|-0.000974|0.000537|11|H|-0.001965|-0.048346|0.404138|-0.000974|0.471178|-0.000704|12|H|0.379081|0.007086|-0.011076|0.000537|-0.000704|0.460038|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|C|-0.673535|0.038222|0.009082|-0.002351|0.005779|0.005779|2|C|0.038222|0.000000|0.000000|0.003837|-0.003837|-0.000434|3|C|0.009082|0.000000|0.000000|0.004362|-0.004362|0.003123|4|H|-0.002351|0.003837|0.004362|0.004501|0.000000|0.000000|5|H|0.005779|-0.003837|-0.004362|0.000000|-0.004501|-0.000271|6|H|0.005779|-0.000434|0.003123|0.000000|-0.000271|-0.004501|7|C|0.009082|0.000000|0.000000|-0.003123|0.003123|-0.004362|8|C|0.038222|0.000000|0.000000|0.000434|-0.000434|-0.003837|9|C|0.000000|-0.038222|-0.009082|-0.005779|0.002351|0.002351|10|H|0.002622|0.003100|0.001451|-0.000261|0.001064|0.001064|11|H|0.000778|-0.003100|-0.001451|-0.001064|0.000261|0.000261|12|H|-0.002351|0.000434|-0.003123|0.000271|0.000000|0.000000|7|8|9|10|11|12|1|C|0.009082|0.038222|0.000000|0.002622|0.000778|-0.002351|2|C|0.000000|0.000000|-0.038222|0.003100|-0.003100|0.000434|3|C|0.000000|0.000000|-0.009082|0.001451|-0.001451|-0.003123|4|H|-0.003123|0.000434|-0.005779|-0.000261|-0.001064|0.000271|5|H|0.003123|-0.000434|0.002351|0.001064|0.000261|0.000000|6|H|-0.004362|-0.003837|0.002351|0.001064|0.000261|0.000000|7|C|0.000000|0.000000|-0.009082|0.001451|-0.001451|0.004362|8|C|0.000000|0.000000|-0.038222|0.003100|-0.003100|0.003837|9|C|-0.009082|-0.038222|0.673535|-0.000778|-0.002622|-0.005779|10|H|0.001451|0.003100|-0.000778|-0.005430|0.000000|-0.000261|11|H|-0.001451|-0.003100|-0.002622|0.000000|0.005430|-0.001064|12|H|0.004362|0.003837|-0.005779|-0.000261|-0.001064|0.004501|Mulliken|charges|and|spin|densities:|1|2|1|C|-0.271883|-0.568669|2|C|0.029864|0.000000|3|C|-0.478288|0.000000|4|H|0.250590|0.000827|5|H|0.250590|-0.000827|6|H|0.250590|-0.000827|7|C|-0.478288|0.000000|8|C|0.029864|0.000000|9|C|-0.271883|0.568669|10|H|0.219128|0.007121|11|H|0.219128|-0.007121|12|H|0.250590|0.000827|Sum|of|Mulliken|charges|=|0.00000|0.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|1|C|-0.052755|-0.561548|2|C|0.029864|0.000000|3|C|0.022892|0.000000|7|C|0.022892|0.000000|8|C|0.029864|0.000000|9|C|-0.052755|0.561548|Electronic|spatial|extent|(au):|<R**2>=|385.4680|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|3.6521|Tot=|3.6521|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-34.5304|YY=|-37.0406|ZZ=|-40.6454|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|2.8751|YY=|0.3649|ZZ=|-3.2399|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|16.1481|XYY=|0.0000|XXY=|0.0000|XXZ=|7.9152|XZZ=|0.0000|YZZ=|0.0000|YYZ=|5.3476|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-160.2549|YYYY=|-150.4732|ZZZZ=|-248.8258|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-53.5277|XXZZ=|-74.4713|YYZZ=|-63.7601|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|2.150376124708D+02|E-N=-9.670449167263D+02|KE=|2.310798318307D+02 (B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(?C)|(B2)|(?C)|(B2)|(?C)|(B2)|(?C)|(B2)|(B2)|(B2)|(B2)|(B2)|(?C)|(B2)|(?C)|(?C)|(?C)|(B2)|(?C)|(B2)|(?C)|(?C)|(B2)|(B2)|(B2)|(?C)|(B2)|(?C)|(?C)|(?C)|(B2)|(B2)|(B2)|(B2)|(A2)|(B2)|(B2)|(B2)|(?D)|(B2)|(?D)|(B2)|(B2)|(B2)|(B2)|(?D)|(?D)|(B2)|(B2)|(B2)|(B2)|(?D)|(B2)|(B2)|(A1)|(?E)|(B2)|(B2)|(?E)|(?E)|Beta|Orbitals: (B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(?C)|(B2)|(?C)|(B2)|(?C)|(B2)|(?C)|(B2)|(B2)|(B2)|(B2)|(B2)|(?C)|(B2)|(?C)|(?C)|(?C)|(B2)|(?C)|(B2)|(?C)|(?C)|(B2)|(B2)|(B2)|(?C)|(B2)|(?C)|(?C)|(?C)|(B2)|(B2)|(B2)|(B2)|(A2)|(B2)|(B2)|(B2)|(?D)|(B2)|(?D)|(B2)|(B2)|(B2)|(B2)|(?D)|(?D)|(B2)|(B2)|(B2)|(B2)|(?D)|(B2)|(B2)|(A1)|(?E)|(B2)|(B2)|(?E)|(?E)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-10.59361|-10.59329|-10.57459|-10.57432|-10.56091|Alpha|occ.|eigenvalues|--|-10.55385|-1.08612|-0.85522|-0.78297|-0.76291|Alpha|occ.|eigenvalues|--|-0.60625|-0.59261|-0.57934|-0.53473|-0.47770|Alpha|occ.|eigenvalues|--|-0.46383|-0.46129|-0.38887|-0.37804|-0.35869|Alpha|occ.|eigenvalues|--|-0.25761|Alpha|virt.|eigenvalues|--|-0.03901|0.05153|0.07161|0.09543|0.11318|Alpha|virt.|eigenvalues|--|0.12482|0.15892|0.16528|0.18455|0.19650|Alpha|virt.|eigenvalues|--|0.24099|0.27412|0.27923|0.31725|0.32168|Alpha|virt.|eigenvalues|--|0.34907|0.36553|0.39131|0.42067|0.42393|Alpha|virt.|eigenvalues|--|0.42914|0.47501|0.49268|0.50977|0.53108|Alpha|virt.|eigenvalues|--|0.58018|0.58110|0.58574|0.61509|0.61899|Alpha|virt.|eigenvalues|--|0.63863|0.64613|0.64979|0.65643|0.66926|Alpha|virt.|eigenvalues|--|0.67294|0.69063|0.70990|0.71421|0.75789|Alpha|virt.|eigenvalues|--|0.93259|0.95002|0.97809|1.03612|1.06369|Alpha|virt.|eigenvalues|--|1.18351|1.25367|1.32000|1.36842|1.39520|Alpha|virt.|eigenvalues|--|1.42773|1.51638|1.51734|1.52647|1.57183|Alpha|virt.|eigenvalues|--|1.64304|1.66725|1.68238|1.71791|1.71812|Alpha|virt.|eigenvalues|--|1.72281|1.77476|1.82254|1.82411|1.88281|Alpha|virt.|eigenvalues|--|1.94168|2.02005|2.03121|2.06242|2.08947|Alpha|virt.|eigenvalues|--|2.09794|2.18148|2.21029|2.24599|2.25145|Alpha|virt.|eigenvalues|--|2.41843|2.44987|2.49361|2.50349|2.64214|Alpha|virt.|eigenvalues|--|2.64833|2.77409|2.83510|2.85885|2.93775|Alpha|virt.|eigenvalues|--|2.95646|2.99426|3.12255|3.13118|3.28221|Alpha|virt.|eigenvalues|--|3.28721|3.31160|3.54466|3.61549|3.87706|Alpha|virt.|eigenvalues|--|3.94699|4.00037|4.06965|4.25437|23.51048|Alpha|virt.|eigenvalues|--|23.68237|23.71075|23.88656|23.95816|24.03729|Beta|occ.|eigenvalues|--|-10.59361|-10.59329|-10.57459|-10.57432|-10.56091|Beta|occ.|eigenvalues|--|-10.55385|-1.08612|-0.85522|-0.78297|-0.76291|Beta|occ.|eigenvalues|--|-0.60625|-0.59261|-0.57934|-0.53473|-0.47770|Beta|occ.|eigenvalues|--|-0.46383|-0.46129|-0.38887|-0.37804|-0.35869|Beta|occ.|eigenvalues|--|-0.25761|Beta|virt.|eigenvalues|--|-0.03901|0.05153|0.07161|0.09543|0.11318|Beta|virt.|eigenvalues|--|0.12482|0.15892|0.16528|0.18455|0.19650|Beta|virt.|eigenvalues|--|0.24099|0.27412|0.27923|0.31725|0.32168|Beta|virt.|eigenvalues|--|0.34907|0.36553|0.39131|0.42067|0.42393|Beta|virt.|eigenvalues|--|0.42914|0.47501|0.49268|0.50977|0.53108|Beta|virt.|eigenvalues|--|0.58018|0.58110|0.58574|0.61509|0.61899|Beta|virt.|eigenvalues|--|0.63863|0.64613|0.64979|0.65643|0.66926|Beta|virt.|eigenvalues|--|0.67294|0.69063|0.70990|0.71421|0.75789|Beta|virt.|eigenvalues|--|0.93259|0.95002|0.97809|1.03612|1.06369|Beta|virt.|eigenvalues|--|1.18351|1.25367|1.32000|1.36842|1.39520|Beta|virt.|eigenvalues|--|1.42773|1.51638|1.51734|1.52647|1.57183|Beta|virt.|eigenvalues|--|1.64304|1.66725|1.68238|1.71791|1.71812|Beta|virt.|eigenvalues|--|1.72281|1.77476|1.82254|1.82411|1.88281|Beta|virt.|eigenvalues|--|1.94168|2.02005|2.03121|2.06242|2.08947|Beta|virt.|eigenvalues|--|2.09794|2.18148|2.21029|2.24599|2.25145|Beta|virt.|eigenvalues|--|2.41843|2.44987|2.49361|2.50349|2.64214|Beta|virt.|eigenvalues|--|2.64833|2.77409|2.83510|2.85885|2.93775|Beta|virt.|eigenvalues|--|2.95646|2.99426|3.12255|3.13118|3.28221|Beta|virt.|eigenvalues|--|3.28721|3.31160|3.54466|3.61549|3.87706|Beta|virt.|eigenvalues|--|3.94699|4.00037|4.06965|4.25437|23.51048|Beta|virt.|eigenvalues|--|23.68237|23.71075|23.88656|23.95816|24.03729|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|C|5.500065|0.316916|-0.078960|0.008769|-0.008996|-0.008996|2|C|0.316916|5.375828|-0.059034|0.007328|0.007328|-0.036985|3|C|-0.078960|-0.059034|5.502487|0.381370|0.381370|-0.033278|4|H|0.008769|0.007328|0.381370|0.457064|-0.025012|0.002232|5|H|-0.008996|0.007328|0.381370|-0.025012|0.457064|-0.003789|6|H|-0.008996|-0.036985|-0.033278|0.002232|-0.003789|0.457064|7|C|-0.078960|0.294543|0.205373|-0.033278|-0.033278|0.381370|8|C|0.316916|-0.106852|0.294543|-0.036985|-0.036985|0.007328|9|C|-0.123745|0.316916|-0.078960|-0.008996|0.008769|0.008769|10|H|0.393338|-0.044660|-0.001401|0.000348|-0.000203|-0.000203|11|H|0.008272|-0.044660|-0.001401|-0.000203|0.000348|0.000348|12|H|0.008769|-0.036985|-0.033278|-0.003789|0.002232|-0.025012|7|8|9|10|11|12|1|C|-0.078960|0.316916|-0.123745|0.393338|0.008272|0.008769|2|C|0.294543|-0.106852|0.316916|-0.044660|-0.044660|-0.036985|3|C|0.205373|0.294543|-0.078960|-0.001401|-0.001401|-0.033278|4|H|-0.033278|-0.036985|-0.008996|0.000348|-0.000203|-0.003789|5|H|-0.033278|-0.036985|0.008769|-0.000203|0.000348|0.002232|6|H|0.381370|0.007328|0.008769|-0.000203|0.000348|-0.025012|7|C|5.502487|-0.059034|-0.078960|-0.001401|-0.001401|0.381370|8|C|-0.059034|5.375828|0.316916|-0.044660|-0.044660|0.007328|9|C|-0.078960|0.316916|5.500065|0.008272|0.393338|-0.008996|10|H|-0.001401|-0.044660|0.008272|0.471515|-0.000897|0.000348|11|H|-0.001401|-0.044660|0.393338|-0.000897|0.471515|-0.000203|12|H|0.381370|0.007328|-0.008996|0.000348|-0.000203|0.457064|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|C|-0.825038|0.044274|0.010088|-0.002337|0.006146|0.006146|2|C|0.044274|0.000000|0.000000|0.004012|-0.004012|-0.000112|3|C|0.010088|0.000000|0.000000|0.004550|-0.004550|0.003384|4|H|-0.002337|0.004012|0.004550|0.005314|0.000000|0.000000|5|H|0.006146|-0.004012|-0.004550|0.000000|-0.005314|-0.000323|6|H|0.006146|-0.000112|0.003384|0.000000|-0.000323|-0.005314|7|C|0.010088|0.000000|0.000000|-0.003384|0.003384|-0.004550|8|C|0.044274|0.000000|0.000000|0.000112|-0.000112|-0.004012|9|C|0.000000|-0.044274|-0.010088|-0.006146|0.002337|0.002337|10|H|0.004364|0.002822|0.001928|-0.000226|0.000933|0.000933|11|H|0.001265|-0.002822|-0.001928|-0.000933|0.000226|0.000226|12|H|-0.002337|0.000112|-0.003384|0.000323|0.000000|0.000000|7|8|9|10|11|12|1|C|0.010088|0.044274|0.000000|0.004364|0.001265|-0.002337|2|C|0.000000|0.000000|-0.044274|0.002822|-0.002822|0.000112|3|C|0.000000|0.000000|-0.010088|0.001928|-0.001928|-0.003384|4|H|-0.003384|0.000112|-0.006146|-0.000226|-0.000933|0.000323|5|H|0.003384|-0.000112|0.002337|0.000933|0.000226|0.000000|6|H|-0.004550|-0.004012|0.002337|0.000933|0.000226|0.000000|7|C|0.000000|0.000000|-0.010088|0.001928|-0.001928|0.004550|8|C|0.000000|0.000000|-0.044274|0.002822|-0.002822|0.004012|9|C|-0.010088|-0.044274|0.825038|-0.001265|-0.004364|-0.006146|10|H|0.001928|0.002822|-0.001265|-0.004246|0.000000|-0.000226|11|H|-0.001928|-0.002822|-0.004364|0.000000|0.004246|-0.000933|12|H|0.004550|0.004012|-0.006146|-0.000226|-0.000933|0.005314|Mulliken|charges|and|spin|densities:|1|2|1|C|-0.253390|-0.703068|2|C|0.010316|0.000000|3|C|-0.478831|0.000000|4|H|0.251151|0.001284|5|H|0.251151|-0.001284|6|H|0.251151|-0.001284|7|C|-0.478831|0.000000|8|C|0.010316|0.000000|9|C|-0.253390|0.703068|10|H|0.219603|0.009766|11|H|0.219603|-0.009766|12|H|0.251151|0.001284|Sum|of|Mulliken|charges|=|0.00000|0.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|1|C|-0.033787|-0.693302|2|C|0.010316|0.000000|3|C|0.023471|0.000000|7|C|0.023471|0.000000|8|C|0.010316|0.000000|9|C|-0.033787|0.693302|Electronic|spatial|extent|(au):|<R**2>=|389.0091|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|3.3897|Tot=|3.3897|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-33.9690|YY=|-37.4912|ZZ=|-40.3520|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|3.3017|YY=|-0.2205|ZZ=|-3.0812|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|15.3851|XYY=|0.0000|XXY=|0.0000|XXZ=|6.5927|XZZ=|0.0000|YZZ=|0.0000|YYZ=|5.6794|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-156.9586|YYYY=|-151.4716|ZZZZ=|-253.9459|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-53.4910|XXZZ=|-73.8238|YYZZ=|-64.8990|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|2.139611624576D+02|E-N=-9.649496728118D+02|KE=|2.310281438739D+02 (A1)|(B2)|(A1)|(B2)|(?A)|(?A)|(?B)|(?B)|(?B)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(?B) (A1)|(B2)|(A1)|(B2)|(?A)|(?A)|(?B)|(?B)|(?B)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(?B) (A1)|(B2)|(A1)|(B2)|(?A)|(?A)|(B2)|(B2)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2) (A1)|(B2)|(A1)|(B2)|(?A)|(?A)|(B2)|(B2)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2) 0 -231.9294174 0.662874 0. 0.017971 1.239E-9 3.209E-4 -0.1639214,2.4547433,-2.2908219,0.,0.,0. C02V [SGV(C4),SGV'(C2H2),X(H4)] 0. 0. 1.3335948 0.000000000 -0.000076941 0.000766958 0.000125224 0.000000000 -0.000912745 0.000524514 0.000000000 0.000290312 -0.000092507 0.000001892 0.000017829 -0.000092507 -0.000001892 0.000017829 0.000092507 -0.000001892 0.000017829 -0.000524514 0.000000000 0.000290312 -0.000125224 0.000000000 -0.000912745 0.000000000 0.000076941 0.000766958 0.000000000 -0.000035943 -0.000180183 0.000000000 0.000035943 -0.000180183 0.000092507 0.000001892 0.000017829 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,1.1271,-.9682;.7895,0,-.4914;-.7975,0,1.0637;-1.2411,-.8884,1.5131;-1.2411,.8884,1.5131;1.2411,.8884,1.5131;.7975,0,1.0637;-.7895,0,-.4914;0,-1.1271,-.9682;0,2.0837,-.4569;0,-2.0837,-.4569;1.2411,-.8884,1.5131; Gaussian 16 GINC-SGE70 SINDYJUL Title Card Required ES64L-G16RevC.01 10 C2V[SGV(C4),SGV'(C2H2),X(H4)] UM062X 6-311G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,1.1271,-.9682;.7895,0,-.4914;-.7975,0,1.0637;-1.2411,-.8884,1.5131;-1.2411,.8884,1.5131;1.2411,.8884,1.5131;.7975,0,1.0637;-.7895,0,-.4914;0,-1.1271,-.9682;0,2.0837,-.4569;0,-2.0837,-.4569;1.2411,-.8884,1.5131; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 1 12 12 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "Opt_Reac_Iso_1586t_Sym_OSS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 3 3 3 3 6 7 8 9 2 8 10 7 8 9 4 5 7 8 7 12 9 11 1.4564 1.4564 1.0846 1.5551 1.579 1.4564 1.0899 1.0899 1.595 1.5551 1.0899 1.0899 1.4564 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 8 1 1 7 7 4 4 4 5 5 7 2 2 2 3 3 6 1 1 2 3 2 8 1 1 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 9 9 10 10 7 9 8 9 5 7 8 7 8 8 3 6 12 6 12 12 3 9 3 9 11 11 121.8836 121.8836 109.2783 101.4124 90.2936 109.2783 109.188 114.0188 114.48 114.0188 114.48 89.7064 89.7064 114.48 114.48 114.0188 114.0188 109.188 109.2783 101.4124 90.2936 109.2783 121.8836 121.8836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 10 10 10 1 1 1 8 8 8 9 9 9 7 1 7 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 1 3 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 2 2 8 8 7 7 7 7 7 7 7 7 7 8 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 7 9 3 9 3 6 12 3 6 12 3 6 12 3 11 11 2 6 12 2 6 12 2 6 12 1 2 9 1 2 9 1 2 9 11 11 36.3212 151.6258 -36.3212 -151.6258 55.0731 -61.3447 171.4909 0.0 -116.4178 116.4178 -55.0731 -171.4909 61.3447 0.0 -151.6258 -36.3212 116.8322 -126.3357 0.0 -116.8322 0.0 126.3357 0.0 116.8322 -116.8322 -171.4909 -116.4178 -61.3447 61.3447 116.4178 171.4909 -55.0731 0.0 55.0731 151.6258 36.3212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00533 0.02103 0.02307 0.02325 0.03332 0.03518 0.03678 0.04321 0.04415 0.04695 0.04991 0.06961 0.07511 0.07816 0.10599 0.13042 0.13541 0.15630 0.16226 0.21737 0.24240 0.28385 0.29446 0.33030 0.34390 0.34595 0.35082 0.35194 0.36173 0.36620 Angle between quadratic step and forces= 40.15 degrees. 1 2 3 0.00063526 0.00000209 0.00000000 0.00000187 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D33 D34 D35 D36 2.75216 2.75216 2.04964 2.93881 2.98396 2.75216 2.05970 2.05970 3.01408 2.93881 2.05970 2.05970 2.75216 2.04964 2.12727 2.12727 1.90727 1.76998 1.57592 1.90727 1.90569 1.99000 1.99805 1.99000 1.99805 1.56567 1.56567 1.99805 1.99805 1.99000 1.99000 1.90569 1.90727 1.76998 1.57592 1.90727 2.12727 2.12727 0.63392 2.64637 -0.63392 -2.64637 0.96121 -1.07067 2.99308 0.00000 -2.03187 2.03187 -0.96121 -2.99308 1.07067 0.00000 -2.64637 -0.63392 2.03911 -2.20497 0.00000 -2.03911 0.00000 2.20497 0.00000 2.03911 -2.03911 -2.99308 -2.03187 -1.07067 1.07067 2.03187 2.99308 -0.96121 0.00000 0.96121 2.64637 0.63392 -0.00019 -0.00019 -0.00012 0.00032 0.00007 -0.00019 0.00004 0.00004 -0.00009 0.00032 0.00004 0.00004 -0.00019 -0.00012 0.00021 0.00021 -0.00026 0.00019 -0.00003 -0.00026 -0.00003 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00026 0.00019 -0.00003 -0.00026 0.00021 0.00021 0.00014 -0.00016 -0.00014 0.00016 -0.00002 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00005 0.00000 0.00016 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00005 0.00005 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00016 0.00014 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 -0.00072 -0.00054 0.00212 0.00188 -0.00072 0.00017 0.00017 -0.00215 0.00212 0.00017 0.00017 -0.00072 -0.00054 0.00239 0.00239 -0.00179 0.00069 -0.00069 -0.00179 -0.00101 0.00086 -0.00052 0.00086 -0.00052 0.00069 0.00069 -0.00052 -0.00052 0.00086 0.00086 -0.00101 -0.00179 0.00069 -0.00069 -0.00179 0.00239 0.00239 0.00275 0.00037 -0.00275 -0.00037 -0.00049 -0.00169 0.00071 0.00000 -0.00120 0.00120 0.00049 -0.00071 0.00169 0.00000 -0.00037 -0.00275 -0.00005 -0.00009 0.00000 0.00005 0.00000 0.00009 0.00000 -0.00005 0.00005 -0.00071 -0.00120 -0.00169 0.00169 0.00120 0.00071 0.00049 0.00000 -0.00049 0.00037 0.00275 -0.00072 -0.00072 -0.00054 0.00212 0.00188 -0.00072 0.00017 0.00017 -0.00215 0.00212 0.00017 0.00017 -0.00072 -0.00054 0.00238 0.00238 -0.00179 0.00069 -0.00069 -0.00179 -0.00102 0.00086 -0.00052 0.00086 -0.00052 0.00069 0.00069 -0.00052 -0.00052 0.00086 0.00086 -0.00102 -0.00179 0.00069 -0.00069 -0.00179 0.00238 0.00238 0.00275 0.00037 -0.00275 -0.00037 -0.00049 -0.00169 0.00071 0.00000 -0.00120 0.00120 0.00049 -0.00071 0.00169 0.00000 -0.00037 -0.00275 -0.00005 -0.00009 0.00000 0.00005 0.00000 0.00009 0.00000 -0.00005 0.00005 -0.00071 -0.00120 -0.00169 0.00169 0.00120 0.00071 0.00049 0.00000 -0.00049 0.00037 0.00275 2.75144 2.75144 2.04910 2.94093 2.98584 2.75144 2.05987 2.05987 3.01192 2.94093 2.05987 2.05987 2.75144 2.04910 2.12965 2.12965 1.90548 1.77067 1.57523 1.90548 1.90467 1.99087 1.99753 1.99087 1.99753 1.56636 1.56636 1.99753 1.99753 1.99087 1.99087 1.90467 1.90548 1.77067 1.57523 1.90548 2.12965 2.12965 0.63667 2.64674 -0.63667 -2.64674 0.96072 -1.07236 2.99379 0.00000 -2.03307 2.03307 -0.96072 -2.99379 1.07236 0.00000 -2.64674 -0.63667 2.03906 -2.20507 0.00000 -2.03906 0.00000 2.20507 0.00000 2.03906 -2.03906 -2.99379 -2.03307 -1.07236 1.07236 2.03307 2.99379 -0.96072 0.00000 0.96072 2.64674 0.63667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000123 0.002223 0.000635 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.345757e-06 6-311G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 48 18 30 36 A1 A2 B1 B2 45 18 29 34 A1 A2 B1 B2 126 222 132 21 21 213.9611624576 12 12 5 4.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 1.456383 0.000000 2.456640 2.221943 0.000000 3.429211 2.988453 1.089947 0.000000 2.784652 2.988453 1.089947 1.776761 0.000000 2.784652 2.238578 2.268737 3.052635 2.482277 0.000000 2.456640 1.555149 1.594981 2.268737 2.268737 1.089947 0.000000 1.456383 1.579043 1.555149 2.238578 2.238578 2.988453 2.221943 0.000000 2.254215 1.456383 2.456640 2.784652 3.429211 3.429211 2.456640 1.456383 0.000000 1.084623 2.228488 2.699988 3.775496 2.617260 2.617260 2.699988 2.228488 3.251219 0.000000 3.251219 2.228488 2.699988 2.617260 3.775496 3.775496 2.699988 2.228488 1.084623 4.167312 0.000000 3.429211 2.238578 2.268737 2.482277 3.052635 1.776761 1.089947 2.988453 2.784652 3.775496 2.617260 0.000000 C6H6 C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:-1.1271,0,-.9774;0,.7895,-.5006;0,-.7975,1.0545;.8884,-1.2411,1.5039;-.8884,-1.2411,1.5039;-.8884,1.2411,1.5039;0,.7975,1.0545;0,-.7895,-.5006;1.1271,0,-.9774;-2.0837,0,-.4661;2.0837,0,-.4661;.8884,1.2411,1.5039; 6.4089126 4.9892012 4.7107398 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. One-electron integral symmetry used in STVInt NBasis= 126 RedAO= T EigKep= 1.00D-03 NBF= 45 18 29 34 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 45 18 29 34 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 12 MxSgA2= 12. 1 Alpha Occupied (A1) (B2) (A1) (B2) (?A) (?A) (B2) (B2) (B2) (B2) (B2) (?B) (B2) (B2) (?B) (B2) (B2) (?B) (?B) (B2) (B2) Virtual (B2) (?B) (B2) (B2) (?B) (B2) (B2) (?B) (B2) (?B) (?B) (B2) (?B) (?B) (B2) (B2) (B2) (B2) (?B) (?B) (B2) (B2) (B2) (?B) (B2) (B2) (B2) (B2) (?B) (B2) (?B) (?B) (B2) (B2) (?B) (?B) (B2) (B2) (?B) (B2) (B2) (B2) (?B) (B2) (B2) (?C) (B2) (?C) (B2) (?C) (B2) (?C) (B2) (B2) (B2) (B2) (B2) (?C) (B2) (?C) (?C) (?C) (B2) (?C) (B2) (?C) (?C) (B2) (B2) (B2) (?C) (B2) (?C) (?C) (?C) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (?D) (B2) (?D) (B2) (B2) (B2) (B2) (?D) (?D) (B2) (B2) (B2) (B2) (?D) (B2) (B2) (A1) (?E) (B2) (B2) (?E) (?E) Beta Occupied (A1) (B2) (A1) (B2) (?A) (?A) (B2) (B2) (B2) (B2) (B2) (?B) (B2) (B2) (?B) (B2) (B2) (?B) (?B) (B2) (B2) Virtual (B2) (?B) (B2) (B2) (?B) (B2) (B2) (?B) (B2) (?B) (?B) (B2) (?B) (?B) (B2) (B2) (B2) (B2) (?B) (?B) (B2) (B2) (B2) (?B) (B2) (B2) (B2) (B2) (?B) (B2) (?B) (?B) (B2) (B2) (?B) (?B) (B2) (B2) (?B) (B2) (B2) (B2) (?B) (B2) (B2) (?C) (B2) (?C) (B2) (?C) (B2) (?C) (B2) (B2) (B2) (B2) (B2) (?C) (B2) (?C) (?C) (?C) (B2) (?C) (B2) (?C) (?C) (B2) (B2) (B2) (?C) (B2) (?C) (?C) (?C) (B2) (B2) (B2) (B2) (A2) (B2) (B2) (B2) (?D) (B2) (?D) (B2) (B2) (B2) (B2) (?D) (?D) (B2) (B2) (B2) (B2) (?D) (B2) (B2) (A1) (?E) (B2) (B2) (?E) (?E) open -231.929417431 1 0.6629 2.310281438448e+02 -9.649496727827e+02 2.880309490492e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13405593812 LenY= 13405575947 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. E= -231.929417431055 DIIS: error= 1.24D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -231.929417431055 IErMin= 1 ErrMin= 1.24D-09 ErrMax= 1.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-16 BMatP= 3.07D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.219 Goal= None Shift= 0.000 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.70D-10 MaxDP=3.65D-09 OVMax= 9.26D-09 Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. 0.6629 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Density matrix has lower than full symmetry, NOpUse= 1 NOpAll= 4. 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. 3535 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=62668730. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 13421772800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.13D-14 2.56D-09 XBig12= 1.01D+02 4.66D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.13D-14 2.56D-09 XBig12= 1.52D+01 7.33D-01. 36 vectors produced by pass 2 Test12= 1.13D-14 2.56D-09 XBig12= 5.23D-01 1.73D-01. 36 vectors produced by pass 3 Test12= 1.13D-14 2.56D-09 XBig12= 7.76D-03 1.81D-02. 36 vectors produced by pass 4 Test12= 1.13D-14 2.56D-09 XBig12= 7.11D-05 1.72D-03. 36 vectors produced by pass 5 Test12= 1.13D-14 2.56D-09 XBig12= 5.39D-07 1.13D-04. 36 vectors produced by pass 6 Test12= 1.13D-14 2.56D-09 XBig12= 3.44D-09 8.88D-06. 12 vectors produced by pass 7 Test12= 1.13D-14 2.56D-09 XBig12= 2.06D-11 6.14D-07. 3 vectors produced by pass 8 Test12= 1.13D-14 2.56D-09 XBig12= 1.27D-13 4.94D-08. 2 vectors produced by pass 9 Test12= 1.13D-14 2.56D-09 XBig12= 9.19D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 269 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.079 0.000 51.105 0.000 0.000 62.921 90.323 0.000 72.678 0.000 0.000 67.104 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H H C C C H H H 13 13 13 1 1 1 13 13 13 1 1 1 -0.35769 0.00000 0.00000 0.00217 -0.00217 -0.00217 0.00000 0.00000 0.35769 -0.00216 0.00216 0.00217 -201.05707 0.00000 0.00000 4.83969 -4.83969 -4.83969 0.00000 0.00000 201.05707 -4.82331 4.82331 4.83969 -71.74216 0.00000 0.00000 1.72692 -1.72692 -1.72692 0.00000 0.00000 71.74216 -1.72108 1.72108 1.72692 -67.06542 0.00000 0.00000 1.61435 -1.61435 -1.61435 0.00000 0.00000 67.06542 -1.60888 1.60888 1.61435 1 2 3 4 5 6 7 8 9 10 11 12 0.362660 0.000000 0.000000 -0.002347 0.002347 0.002347 0.000000 0.000000 -0.362660 -0.028125 0.028125 -0.002347 0.312183 0.000000 0.000000 -0.002097 0.002097 0.002097 0.000000 0.000000 -0.312183 0.037331 -0.037331 -0.002097 -0.674843 0.000000 0.000000 0.004444 -0.004444 -0.004444 0.000000 0.000000 0.674843 -0.009206 0.009206 0.004444 1 2 3 4 5 6 7 8 9 10 11 12 0.000000 -0.002243 -0.008898 0.003106 0.003106 -0.003106 0.008898 0.002243 0.000000 0.000000 0.000000 -0.003106 -0.071436 -0.029900 -0.027831 -0.001397 -0.001397 -0.001397 -0.027831 -0.029900 -0.071436 0.029720 0.029720 -0.001397 0.000000 0.000000 0.000000 -0.003066 0.003066 -0.003066 0.000000 0.000000 0.000000 0.000000 0.000000 0.003066 0.0684 0.0 0.9977 0.0 1.0 0.0 0.9977 0.0 -0.0684 -0.6797 0.3122 0.3676 -91.214 41.892 49.322 -32.548 14.948 17.599 -30.426 13.974 16.452 1 C 13 0.7071 0.0529 0.7051 0.0 0.9972 -0.0748 0.7071 -0.0529 -0.7051 -0.03 0.0 0.03 -4.024 0.0 4.024 -1.436 0.0 1.436 -1.342 0.0 1.342 2 C 13 0.7071 0.2153 0.6735 0.0 0.9525 -0.3045 0.7071 -0.2153 -0.6735 -0.0292 0.0 0.0292 -3.921 0.0 3.921 -1.399 0.0 1.399 -1.308 0.0 1.308 3 C 13 -0.6674 0.7328 0.1325 0.6875 0.538 0.4878 -0.2862 -0.4166 0.8629 -0.0055 -9.0E-4 0.0064 -2.924 -0.484 3.408 -1.043 -0.173 1.216 -0.975 -0.161 1.137 4 H 1 0.2862 -0.4166 0.8629 0.6875 -0.538 -0.4878 0.6674 0.7328 0.1325 -0.0064 9.0E-4 0.0055 -3.408 0.484 2.924 -1.216 0.173 1.043 -1.137 0.161 0.975 5 H 1 0.2862 0.4166 0.8629 0.6875 0.538 -0.4878 -0.6674 0.7328 -0.1325 -0.0064 9.0E-4 0.0055 -3.408 0.484 2.924 -1.216 0.173 1.043 -1.137 0.161 0.975 6 H 1 0.7071 -0.2153 0.6735 0.0 0.9525 0.3045 0.7071 0.2153 -0.6735 -0.0292 0.0 0.0292 -3.921 0.0 3.921 -1.399 0.0 1.399 -1.308 0.0 1.308 7 C 13 0.7071 -0.0529 0.7051 0.0 0.9972 0.0748 0.7071 0.0529 -0.7051 -0.03 0.0 0.03 -4.024 0.0 4.024 -1.436 0.0 1.436 -1.342 0.0 1.342 8 C 13 0.9977 0.0 0.0684 0.0 1.0 0.0 -0.0684 0.0 0.9977 -0.3676 -0.3122 0.6797 -49.322 -41.892 91.214 -17.599 -14.948 32.548 -16.452 -13.974 30.426 9 C 13 0.8072 0.0 -0.5902 0.5902 0.0 0.8072 0.0 1.0 0.0 -0.0499 0.0125 0.0373 -26.6 6.682 19.918 -9.492 2.384 7.107 -8.873 2.229 6.644 10 H 1 0.0 1.0 0.0 -0.5902 0.0 0.8072 0.8072 0.0 0.5902 -0.0373 -0.0125 0.0499 -19.918 -6.682 26.6 -7.107 -2.384 9.492 -6.644 -2.229 8.873 11 H 1 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) PT962.600S 2024-06-17T10:46:16.000 2.77932939e-13 1.62433032e-13 1.33359477e+00 7.30786604e+01 -3.67250640e-08 5.11053198e+01 -5.50451773e-07 2.70113800e-08 6.29209466e+01 0.0005 0.0006 0.0006 11.9405 17.0214 23.0982 313.2969 424.2627 487.5998 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 A2|B1|A1|B2|B2|B1|A2|B1|A1|A1|B2|A2|A1|A1|B1|A2|A2|A1|B2|B2|A1|B1|B2|A1|B2|A1|A2|B1|B1|A1 313.2916 424.2623 487.5998 692.5930 770.0389 798.9656 813.4953 825.2440 854.0958 928.6157 955.8971 1002.8434 1005.4728 1046.9896 1097.4066 1114.1890 1206.7444 1225.0734 1232.7702 1269.2866 1335.7221 1363.6042 1508.4121 1525.0194 3104.2171 3109.0220 3155.8524 3171.0204 3208.8888 3210.3712 1.7855 2.4205 2.5091 6.4395 3.5074 1.1526 4.0119 1.3632 4.2788 2.8854 2.1147 1.3363 5.4877 2.1740 1.1712 1.6767 1.1454 1.2667 2.0454 1.3680 7.3703 5.3917 1.0854 1.1084 1.0566 1.0593 1.1119 1.1102 1.0926 1.0929 0.1033 0.2567 0.3515 1.8200 1.2254 0.4335 1.5643 0.5470 1.8390 1.4660 1.1385 0.7918 3.2687 1.4041 0.8310 1.2264 0.9827 1.1201 1.8315 1.2986 7.7476 5.9068 1.4550 1.5187 5.9990 6.0328 6.5245 6.5773 6.6286 6.6366 0.0000 0.0770 42.6409 1.5039 23.8903 151.3064 0.0000 148.6295 29.3292 50.2255 27.5664 0.0000 9.0553 27.0069 7.2365 0.0000 0.0000 38.3673 0.1129 8.4287 2.1106 2.9871 0.9886 0.0004 33.5867 37.3827 0.0000 15.9394 31.4181 6.3333 0.00 0.11 0.00 0.07 0.00 0.00 0.14 0.00 0.00 0.35 0.21 -0.21 0.35 -0.21 0.21 -0.35 -0.21 -0.21 -0.14 0.00 0.00 -0.07 0.00 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 -0.35 0.21 0.21 0.03 0.00 0.20 0.11 0.00 0.00 -0.11 0.00 0.00 -0.24 -0.04 0.21 -0.24 0.04 -0.21 -0.24 -0.04 -0.21 -0.11 0.00 0.00 0.11 0.00 0.00 0.03 0.00 -0.20 0.16 0.00 0.45 0.16 0.00 -0.45 -0.24 0.04 0.21 -0.08 0.00 0.18 0.00 -0.03 -0.08 0.00 -0.06 -0.13 0.00 -0.03 -0.11 0.00 -0.03 -0.11 0.00 0.03 -0.11 0.00 0.06 -0.13 0.00 0.03 -0.08 0.08 0.00 0.18 0.15 0.00 0.62 -0.15 0.00 0.62 0.00 0.03 -0.11 0.00 0.02 0.00 0.00 -0.25 0.33 0.00 0.22 -0.16 -0.02 0.24 -0.10 0.02 0.24 -0.10 -0.02 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0.00 0.46 0.01 -0.08 -0.01 -0.06 0.00 -0.03 0.01 0.00 0.00 0.05 0.00 0.00 -0.03 0.25 0.42 -0.03 -0.25 -0.42 -0.03 0.25 -0.42 0.05 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.03 -0.07 0.00 -0.04 -0.07 0.00 0.04 -0.03 -0.25 0.42 0.00 -0.04 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 0.09 0.09 -0.31 0.09 -0.09 0.31 -0.09 -0.09 -0.31 0.11 0.00 0.00 0.13 0.00 0.00 0.00 0.04 0.00 0.00 0.50 0.00 0.00 -0.50 0.00 -0.09 0.09 0.31 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 0.03 0.44 0.22 0.03 -0.44 -0.22 -0.03 -0.44 0.22 0.08 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 -0.03 0.44 -0.22 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 -0.06 0.02 0.35 0.33 -0.02 0.35 0.33 -0.02 -0.35 0.33 0.00 0.08 -0.06 0.00 0.03 0.00 -0.02 0.00 0.01 -0.05 0.00 -0.12 0.05 0.00 -0.12 0.02 -0.35 0.33 0.00 -0.14 0.00 0.00 0.08 0.14 0.00 0.00 0.04 0.02 0.01 0.02 -0.02 0.01 0.02 0.02 0.01 -0.02 0.00 0.00 -0.04 0.00 0.08 -0.14 0.00 -0.14 0.00 0.00 0.67 0.00 0.00 0.67 0.00 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.08 -0.10 0.00 0.37 0.33 0.00 0.37 0.33 0.00 0.37 -0.33 0.00 -0.08 0.10 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.37 -0.33 -0.27 0.00 -0.17 0.00 0.35 0.22 0.00 -0.07 -0.10 -0.03 0.08 0.10 0.03 0.08 0.10 0.03 -0.08 0.10 0.00 0.07 -0.10 0.00 -0.35 0.22 0.27 0.00 -0.17 -0.03 0.00 0.42 0.03 0.00 0.42 -0.03 -0.08 0.10 -0.27 0.00 -0.07 0.34 0.00 0.00 -0.05 0.00 0.00 0.04 -0.09 -0.26 0.04 0.09 0.26 0.04 -0.09 0.26 -0.05 0.00 0.00 0.34 0.00 0.00 -0.27 0.00 0.07 -0.36 0.00 -0.13 -0.36 0.00 0.13 0.04 0.09 -0.26 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.04 0.30 0.27 -0.29 -0.30 0.27 -0.29 0.30 0.27 0.29 0.00 -0.04 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.30 0.27 0.29 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.05 0.31 0.26 -0.29 -0.31 0.26 -0.29 -0.31 -0.26 -0.29 0.00 0.04 0.05 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.31 -0.26 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.41 -0.19 0.20 -0.41 -0.19 0.20 0.41 -0.19 -0.20 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.19 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.41 -0.20 0.20 -0.41 -0.20 0.20 -0.41 0.20 0.20 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.41 0.20 0.20 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.41 -0.20 0.21 0.41 0.20 -0.21 -0.41 0.20 0.21 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.20 -0.21 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.40 -0.20 0.20 0.40 0.20 -0.20 0.40 -0.20 -0.20 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.03 -0.05 0.00 -0.03 0.40 0.20 0.20 -0.06 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 0.02 0.03 0.02 -0.02 0.03 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 0.63 0.00 -0.32 0.63 0.00 0.32 0.03 0.02 0.02 -0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 0.63 0.00 -0.32 -0.63 0.00 -0.32 -0.01 -0.01 -0.01 6 6 6 1 1 1 6 6 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 1 6 6 6 1 1 1 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 78.04695 281.59866 361.72949 383.11205 0.0 1.0 0.0 0.0 0.0 1.0 1.0 0.0 0.0 asymmetric 2 0.30758 0.23944 0.22608 6.40891 4.98920 4.71074 255743.7 450.76 610.42 701.55 996.49 1107.91 1149.53 1170.44 1187.34 1228.85 1336.07 1375.32 1442.87 1446.65 1506.38 1578.92 1603.07 1736.24 1762.61 1773.68 1826.22 1921.81 1961.92 2170.27 2194.16 4466.28 4473.19 4540.57 4562.39 4616.88 4619.01 0.097408 0.101986 0.102931 0.070705 -231.832010 -231.827431 -231.826487 -231.858712 63.997 17.952 67.823 0.000 0.000 0.000 0.889 2.981 38.979 0.889 2.981 23.793 62.220 11.990 5.051 1 0.701 1.648 1.345 2 0.786 1.417 0.878 3 0.844 1.278 0.690 0.300463e-32 -32.522209 -74.885153 0.191491e+13 12.282149 28.280693 0.313558e-44 -44.503682 -102.473515 1 0.602410e+00 -0.220108 -0.506817 2 0.412517e+00 -0.384558 -0.885477 3 0.340756e+00 -0.467556 -1.076588 0.199837e+01 0.300675 0.692331 1 0.128288e+01 0.108185 0.249106 2 0.114821e+01 0.060020 0.138200 3 0.110507e+01 0.043391 0.099912 0.100000e+01 0.000000 0.000000 0.271012e+08 7.432988 17.115087 0.353578e+05 4.548486 10.473276 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(?C)|(B2)|(?C)|(B2)|(?C)|(B2)|(?C)|(B2)|(B2)|(B2)|(B2)|(B2)|(?C)|(B2)|(?C)|(?C)|(?C)|(B2)|(?C)|(B2)|(?C)|(?C)|(B2)|(B2)|(B2)|(?C)|(B2)|(?C)|(?C)|(?C)|(B2)|(B2)|(B2)|(B2)|(A2)|(B2)|(B2)|(B2)|(?D)|(B2)|(?D)|(B2)|(B2)|(B2)|(B2)|(?D)|(?D)|(B2)|(B2)|(B2)|(B2)|(?D)|(B2)|(B2)|(A1)|(?E)|(B2)|(B2)|(?E)|(?E)|Beta|Orbitals: (B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(B2)|(B2)|(?B)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(?C)|(B2)|(?C)|(B2)|(?C)|(B2)|(?C)|(B2)|(B2)|(B2)|(B2)|(B2)|(?C)|(B2)|(?C)|(?C)|(?C)|(B2)|(?C)|(B2)|(?C)|(?C)|(B2)|(B2)|(B2)|(?C)|(B2)|(?C)|(?C)|(?C)|(B2)|(B2)|(B2)|(B2)|(A2)|(B2)|(B2)|(B2)|(?D)|(B2)|(?D)|(B2)|(B2)|(B2)|(B2)|(?D)|(?D)|(B2)|(B2)|(B2)|(B2)|(?D)|(B2)|(B2)|(A1)|(?E)|(B2)|(B2)|(?E)|(?E)|Unable|to|determine|electronic|state:|an|orbital|has|unidentified|symmetry.|Alpha|occ.|eigenvalues|--|-10.59361|-10.59329|-10.57459|-10.57432|-10.56091|Alpha|occ.|eigenvalues|--|-10.55385|-1.08612|-0.85522|-0.78297|-0.76291|Alpha|occ.|eigenvalues|--|-0.60625|-0.59261|-0.57934|-0.53473|-0.47770|Alpha|occ.|eigenvalues|--|-0.46383|-0.46129|-0.38887|-0.37804|-0.35869|Alpha|occ.|eigenvalues|--|-0.25761|Alpha|virt.|eigenvalues|--|-0.03901|0.05153|0.07161|0.09543|0.11318|Alpha|virt.|eigenvalues|--|0.12482|0.15892|0.16528|0.18455|0.19650|Alpha|virt.|eigenvalues|--|0.24099|0.27412|0.27923|0.31725|0.32168|Alpha|virt.|eigenvalues|--|0.34907|0.36553|0.39131|0.42067|0.42393|Alpha|virt.|eigenvalues|--|0.42914|0.47501|0.49268|0.50977|0.53108|Alpha|virt.|eigenvalues|--|0.58018|0.58110|0.58574|0.61509|0.61899|Alpha|virt.|eigenvalues|--|0.63863|0.64613|0.64979|0.65643|0.66926|Alpha|virt.|eigenvalues|--|0.67294|0.69063|0.70990|0.71421|0.75789|Alpha|virt.|eigenvalues|--|0.93259|0.95002|0.97809|1.03612|1.06369|Alpha|virt.|eigenvalues|--|1.18351|1.25367|1.32000|1.36842|1.39520|Alpha|virt.|eigenvalues|--|1.42773|1.51638|1.51734|1.52647|1.57183|Alpha|virt.|eigenvalues|--|1.64304|1.66725|1.68238|1.71791|1.71812|Alpha|virt.|eigenvalues|--|1.72281|1.77476|1.82254|1.82411|1.88281|Alpha|virt.|eigenvalues|--|1.94168|2.02005|2.03121|2.06242|2.08947|Alpha|virt.|eigenvalues|--|2.09794|2.18148|2.21029|2.24599|2.25145|Alpha|virt.|eigenvalues|--|2.41843|2.44987|2.49361|2.50349|2.64214|Alpha|virt.|eigenvalues|--|2.64833|2.77409|2.83510|2.85885|2.93775|Alpha|virt.|eigenvalues|--|2.95646|2.99426|3.12255|3.13118|3.28221|Alpha|virt.|eigenvalues|--|3.28721|3.31160|3.54466|3.61549|3.87706|Alpha|virt.|eigenvalues|--|3.94699|4.00037|4.06965|4.25437|23.51048|Alpha|virt.|eigenvalues|--|23.68237|23.71075|23.88656|23.95816|24.03729|Beta|occ.|eigenvalues|--|-10.59361|-10.59329|-10.57459|-10.57432|-10.56091|Beta|occ.|eigenvalues|--|-10.55385|-1.08612|-0.85522|-0.78297|-0.76291|Beta|occ.|eigenvalues|--|-0.60625|-0.59261|-0.57934|-0.53473|-0.47770|Beta|occ.|eigenvalues|--|-0.46383|-0.46129|-0.38887|-0.37804|-0.35869|Beta|occ.|eigenvalues|--|-0.25761|Beta|virt.|eigenvalues|--|-0.03901|0.05153|0.07161|0.09543|0.11318|Beta|virt.|eigenvalues|--|0.12482|0.15892|0.16528|0.18455|0.19650|Beta|virt.|eigenvalues|--|0.24099|0.27412|0.27923|0.31725|0.32168|Beta|virt.|eigenvalues|--|0.34907|0.36553|0.39131|0.42067|0.42393|Beta|virt.|eigenvalues|--|0.42914|0.47501|0.49268|0.50977|0.53108|Beta|virt.|eigenvalues|--|0.58018|0.58110|0.58574|0.61509|0.61899|Beta|virt.|eigenvalues|--|0.63863|0.64613|0.64979|0.65643|0.66926|Beta|virt.|eigenvalues|--|0.67294|0.69063|0.70990|0.71421|0.75789|Beta|virt.|eigenvalues|--|0.93259|0.95002|0.97809|1.03612|1.06369|Beta|virt.|eigenvalues|--|1.18351|1.25367|1.32000|1.36842|1.39520|Beta|virt.|eigenvalues|--|1.42773|1.51638|1.51734|1.52647|1.57183|Beta|virt.|eigenvalues|--|1.64304|1.66725|1.68238|1.71791|1.71812|Beta|virt.|eigenvalues|--|1.72281|1.77476|1.82254|1.82411|1.88281|Beta|virt.|eigenvalues|--|1.94168|2.02005|2.03121|2.06242|2.08947|Beta|virt.|eigenvalues|--|2.09794|2.18148|2.21029|2.24599|2.25145|Beta|virt.|eigenvalues|--|2.41843|2.44987|2.49361|2.50349|2.64214|Beta|virt.|eigenvalues|--|2.64833|2.77409|2.83510|2.85885|2.93775|Beta|virt.|eigenvalues|--|2.95646|2.99426|3.12255|3.13118|3.28221|Beta|virt.|eigenvalues|--|3.28721|3.31160|3.54466|3.61549|3.87706|Beta|virt.|eigenvalues|--|3.94699|4.00037|4.06965|4.25437|23.51048|Beta|virt.|eigenvalues|--|23.68237|23.71075|23.88656|23.95816|24.03729|Condensed|to|atoms|(all|electrons):|1|2|3|4|5|6|1|C|5.500065|0.316916|-0.078960|0.008769|-0.008996|-0.008996|2|C|0.316916|5.375828|-0.059034|0.007328|0.007328|-0.036985|3|C|-0.078960|-0.059034|5.502487|0.381370|0.381370|-0.033278|4|H|0.008769|0.007328|0.381370|0.457064|-0.025012|0.002232|5|H|-0.008996|0.007328|0.381370|-0.025012|0.457064|-0.003789|6|H|-0.008996|-0.036985|-0.033278|0.002232|-0.003789|0.457064|7|C|-0.078960|0.294543|0.205373|-0.033278|-0.033278|0.381370|8|C|0.316916|-0.106852|0.294543|-0.036985|-0.036985|0.007328|9|C|-0.123745|0.316916|-0.078960|-0.008996|0.008769|0.008769|10|H|0.393338|-0.044660|-0.001401|0.000348|-0.000203|-0.000203|11|H|0.008272|-0.044660|-0.001401|-0.000203|0.000348|0.000348|12|H|0.008769|-0.036985|-0.033278|-0.003789|0.002232|-0.025012|7|8|9|10|11|12|1|C|-0.078960|0.316916|-0.123745|0.393338|0.008272|0.008769|2|C|0.294543|-0.106852|0.316916|-0.044660|-0.044660|-0.036985|3|C|0.205373|0.294543|-0.078960|-0.001401|-0.001401|-0.033278|4|H|-0.033278|-0.036985|-0.008996|0.000348|-0.000203|-0.003789|5|H|-0.033278|-0.036985|0.008769|-0.000203|0.000348|0.002232|6|H|0.381370|0.007328|0.008769|-0.000203|0.000348|-0.025012|7|C|5.502487|-0.059034|-0.078960|-0.001401|-0.001401|0.381370|8|C|-0.059034|5.375828|0.316916|-0.044660|-0.044660|0.007328|9|C|-0.078960|0.316916|5.500065|0.008272|0.393338|-0.008996|10|H|-0.001401|-0.044660|0.008272|0.471515|-0.000897|0.000348|11|H|-0.001401|-0.044660|0.393338|-0.000897|0.471515|-0.000203|12|H|0.381370|0.007328|-0.008996|0.000348|-0.000203|0.457064|Atomic-Atomic|Spin|Densities.|1|2|3|4|5|6|1|C|-0.825038|0.044274|0.010088|-0.002337|0.006146|0.006146|2|C|0.044274|0.000000|0.000000|0.004012|-0.004012|-0.000112|3|C|0.010088|0.000000|0.000000|0.004550|-0.004550|0.003384|4|H|-0.002337|0.004012|0.004550|0.005314|0.000000|0.000000|5|H|0.006146|-0.004012|-0.004550|0.000000|-0.005314|-0.000323|6|H|0.006146|-0.000112|0.003384|0.000000|-0.000323|-0.005314|7|C|0.010088|0.000000|0.000000|-0.003384|0.003384|-0.004550|8|C|0.044274|0.000000|0.000000|0.000112|-0.000112|-0.004012|9|C|0.000000|-0.044274|-0.010088|-0.006146|0.002337|0.002337|10|H|0.004364|0.002822|0.001928|-0.000226|0.000933|0.000933|11|H|0.001265|-0.002822|-0.001928|-0.000933|0.000226|0.000226|12|H|-0.002337|0.000112|-0.003384|0.000323|0.000000|0.000000|7|8|9|10|11|12|1|C|0.010088|0.044274|0.000000|0.004364|0.001265|-0.002337|2|C|0.000000|0.000000|-0.044274|0.002822|-0.002822|0.000112|3|C|0.000000|0.000000|-0.010088|0.001928|-0.001928|-0.003384|4|H|-0.003384|0.000112|-0.006146|-0.000226|-0.000933|0.000323|5|H|0.003384|-0.000112|0.002337|0.000933|0.000226|0.000000|6|H|-0.004550|-0.004012|0.002337|0.000933|0.000226|0.000000|7|C|0.000000|0.000000|-0.010088|0.001928|-0.001928|0.004550|8|C|0.000000|0.000000|-0.044274|0.002822|-0.002822|0.004012|9|C|-0.010088|-0.044274|0.825038|-0.001265|-0.004364|-0.006146|10|H|0.001928|0.002822|-0.001265|-0.004246|0.000000|-0.000226|11|H|-0.001928|-0.002822|-0.004364|0.000000|0.004246|-0.000933|12|H|0.004550|0.004012|-0.006146|-0.000226|-0.000933|0.005314|Mulliken|charges|and|spin|densities:|1|2|1|C|-0.253390|-0.703068|2|C|0.010316|0.000000|3|C|-0.478831|0.000000|4|H|0.251151|0.001284|5|H|0.251151|-0.001284|6|H|0.251151|-0.001284|7|C|-0.478831|0.000000|8|C|0.010316|0.000000|9|C|-0.253390|0.703068|10|H|0.219603|0.009766|11|H|0.219603|-0.009766|12|H|0.251151|0.001284|Sum|of|Mulliken|charges|=|0.00000|0.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|1|C|-0.033787|-0.693302|2|C|0.010316|0.000000|3|C|0.023471|0.000000|7|C|0.023471|0.000000|8|C|0.010316|0.000000|9|C|-0.033787|0.693302|APT|charges:|1|1|C|-0.017688|2|C|-0.257340|3|C|0.141838|4|H|0.004514|5|H|0.004514|6|H|0.004514|7|C|0.141838|8|C|-0.257340|9|C|-0.017689|10|H|0.124162|11|H|0.124162|12|H|0.004514|Sum|of|APT|charges|=|0.00000|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|C|0.106474|2|C|-0.257340|3|C|0.150866|7|C|0.150866|8|C|-0.257340|9|C|0.106474|Electronic|spatial|extent|(au):|<R**2>=|389.0091|Charge=|0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|3.3897|Tot=|3.3897|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-33.9690|YY=|-37.4912|ZZ=|-40.3520|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|3.3017|YY=|-0.2205|ZZ=|-3.0812|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|15.3851|XYY=|0.0000|XXY=|0.0000|XXZ=|6.5927|XZZ=|0.0000|YZZ=|0.0000|YYZ=|5.6794|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-156.9586|YYYY=|-151.4716|ZZZZ=|-253.9459|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-53.4910|XXZZ=|-73.8238|YYZZ=|-64.8990|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|2.139611624576D+02|E-N=-9.649496727102D+02|KE=|2.310281438448D+02 (A1)|(B2)|(A1)|(B2)|(?A)|(?A)|(B2)|(B2)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2) (A1)|(B2)|(A1)|(B2)|(?A)|(?A)|(B2)|(B2)|(B2)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(B2)|(B2)|(?B)|(?B)|(B2)|(B2) 0 -231.9294174 0.662874 0. 0.017971 1.703E-10 3.209E-4 0.0974076 0.1019864 -231.8274311 -231.8264869 -231.858712 -0.1639213,2.4547433,-2.290822,0.,0.,0. C02V [SGV(C4),SGV'(C2H2),X(H4)] 0. 0. 1.3335948 0.1499051 0. 0. 0. -0.1167413 -0.1039134 0. 0.6790649 -0.0862292 -0.3925559 0. -0.4348438 0. -0.1629134 0. -0.1643968 0. -0.2165499 0.1059197 0. -0.5739577 0. 0.3003061 0. -0.1314201 0. 0.019289 0.0186331 -0.0496775 0.0842578 -0.0839453 -0.0389726 0.0719106 0.0631236 0.0047065 0.0338808 0.0186331 0.0496775 0.0842578 0.0839453 -0.0389726 -0.0719106 0.0631236 -0.0047065 0.0338808 0.0186331 -0.0496775 -0.0842578 -0.0839453 -0.0389726 -0.0719106 -0.0631236 -0.0047065 0.0338809 0.1059197 0.0000001 0.5739577 0. 0.3003061 0. 0.1314201 0. 0.019289 -0.3925559 0. 0.4348438 0. -0.1629133 0. 0.1643968 0. -0.2165499 0.1499051 0. 0. 0. -0.1167414 0.1039134 0. -0.679065 -0.0862293 0.099465 0. 0. 0. 0.0572938 -0.0538366 0. -0.3552255 0.2157283 0.099465 0. 0. 0. 0.0572938 0.0538366 0. 0.3552255 0.2157284 0.0186331 0.0496775 -0.0842578 0.0839453 -0.0389726 0.0719106 -0.0631236 0.0047065 0.0338808 51.1053198|0.|73.0786604|0.|0.0000006|62.9209466 0.000000000 -0.000076942 0.000766958 0.000125224 0.000000000 -0.000912743 0.000524511 0.000000000 0.000290309 -0.000092507 0.000001892 0.000017829 -0.000092507 -0.000001892 0.000017829 0.000092507 -0.000001892 0.000017829 -0.000524511 0.000000000 0.000290309 -0.000125224 0.000000000 -0.000912743 0.000000000 0.000076942 0.000766958 0.000000000 -0.000035943 -0.000180183 0.000000000 0.000035943 -0.000180183 0.000092507 0.000001892 0.000017829 72.0642 AuxInfo=1/0/N:1;2;3;7;8;9;4;5;6;10;11;12/rA:12nC0C0C0H0H0H0C0C0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,1.1271,-.9682;.7895,0,-.4914;-.7975,0,1.0637;-1.2411,-.8884,1.5131;-1.2411,.8884,1.5131;1.2411,.8884,1.5131;.7975,0,1.0637;-.7895,0,-.4914;0,-1.1271,-.9682;0,2.0837,-.4569;0,-2.0837,-.4569;1.2411,-.8884,1.5131;