Gaussian 16 GINC-N1835 HUILINGS Title Card Required ES64L-G16RevA.03 6-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 10 10 15 15 86 (5D, 7F) def2SVP 24 24 C1[X(C4H6)] C1[X(C4H6)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 48.0428 0 1 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2058187.1.pod_smp.q/Gau-18467.inp" -scrdir="/work/2058187.1.pod_smp.q/" nproc=8 mem=16GB chk=BCB.chk #p opt freq wb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 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 1 2 3 4 5 6 7 8 9 10 12 12 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 6 6 2 3 6 10 3 4 5 6 9 7 8 1.496 1.4787 1.4957 1.0878 1.4954 1.1004 1.0953 1.4958 1.0878 1.1004 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 1 1 3 3 4 1 2 2 6 1 1 3 3 7 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 10 10 10 4 5 4 5 5 9 6 9 9 7 8 7 8 8 98.4402 130.167 130.3165 130.2129 119.503 116.8304 119.4963 116.8521 114.2037 130.4345 98.4623 130.2471 130.1472 119.5067 116.8287 119.5077 116.8203 114.2152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 10 2 2 10 10 4 4 5 5 2 2 9 9 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 2 2 2 2 3 6 6 6 6 3 3 3 3 6 6 6 6 4 5 4 5 9 7 8 7 8 6 9 6 9 7 8 7 8 -60.01 155.4916 131.646 -12.8524 -0.1106 60.0362 -155.439 -131.6278 12.897 60.0205 -131.4679 -155.4557 13.0559 -60.006 155.4817 131.4652 -13.0471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 A 86 A 142 90 116.3528637656 10 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.02149 0.02619 0.03010 0.03119 0.03123 0.05369 0.05792 0.06311 0.07613 0.10806 0.10980 0.15570 0.17148 0.26429 0.26718 0.30072 0.31255 0.33248 0.33640 0.33642 0.34203 0.34203 0.35071 0.35073 Linear search 1 2 0.00028328 0.00000011 0.00000014 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.82703 2.79425 2.82649 2.05559 2.82596 2.07943 2.06988 2.82662 2.05556 2.07939 2.06989 1.71811 2.27184 2.27445 2.27264 2.08572 2.03907 2.08560 2.03945 1.99323 2.27651 1.71849 2.27324 2.27150 2.08578 2.03905 2.08580 2.03890 1.99343 -1.04737 2.71384 2.29766 -0.22432 -0.00193 1.04783 -2.71292 -2.29734 0.22509 1.04755 -2.29455 -2.71321 0.22787 -1.04730 2.71367 2.29450 -0.22771 -0.00009 -0.00009 -0.00001 0.00012 0.00005 -0.00000 -0.00001 -0.00004 0.00013 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00000 -0.00003 -0.00005 0.00005 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00035 -0.00004 0.00034 0.00031 -0.00000 -0.00002 -0.00007 0.00037 0.00002 -0.00003 0.00015 0.00014 0.00062 -0.00007 -0.00013 -0.00008 0.00032 -0.00029 0.00016 -0.00052 -0.00011 -0.00038 0.00035 -0.00007 -0.00006 0.00013 -0.00002 0.00006 -0.00027 -0.00024 -0.00136 -0.00132 0.00077 -0.00012 -0.00024 0.00100 0.00089 -0.00044 -0.00106 -0.00008 -0.00070 0.00015 -0.00016 0.00089 0.00059 -0.00036 -0.00035 -0.00004 0.00034 0.00031 -0.00000 -0.00002 -0.00007 0.00037 0.00002 -0.00003 0.00015 0.00014 0.00062 -0.00007 -0.00013 -0.00008 0.00032 -0.00029 0.00016 -0.00052 -0.00011 -0.00038 0.00035 -0.00007 -0.00006 0.00013 -0.00002 0.00006 -0.00027 -0.00023 -0.00136 -0.00132 0.00077 -0.00012 -0.00024 0.00100 0.00089 -0.00044 -0.00106 -0.00008 -0.00070 0.00015 -0.00016 0.00089 0.00059 2.82667 2.79390 2.82645 2.05593 2.82627 2.07942 2.06986 2.82655 2.05593 2.07941 2.06986 1.71826 2.27199 2.27507 2.27257 2.08559 2.03899 2.08592 2.03917 1.99339 2.27599 1.71838 2.27286 2.27185 2.08571 2.03898 2.08593 2.03888 1.99349 -1.04764 2.71361 2.29630 -0.22564 -0.00116 1.04771 -2.71316 -2.29634 0.22598 1.04711 -2.29561 -2.71330 0.22717 -1.04715 2.71351 2.29539 -0.22713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000038 0.001049 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.416830e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 6 6 2 3 6 10 3 4 5 6 9 7 8 1.496 1.4787 1.4957 1.0878 1.4954 1.1004 1.0953 1.4958 1.0878 1.1004 1.0953 -DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 6 1 1 3 3 4 1 2 2 6 1 1 3 3 7 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 10 10 10 4 5 4 5 5 9 6 9 9 7 8 7 8 8 98.4402 130.167 130.3165 130.2129 119.503 116.8304 119.4963 116.8521 114.2037 130.4345 98.4623 130.2471 130.1472 119.5067 116.8287 119.5077 116.8203 114.2152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 10 2 2 10 10 4 4 5 5 2 2 9 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 2 2 2 2 3 6 6 6 6 3 3 3 3 6 6 6 4 5 4 5 9 7 8 7 8 6 9 6 9 7 8 7 -60.01 155.4916 131.646 -12.8524 -0.1106 60.0362 -155.439 -131.6278 12.897 60.0205 -131.4679 -155.4557 13.0559 -60.006 155.4817 131.4652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0029842701 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15; 0.000000 1.496001 0.000000 1.478655 1.495435 0.000000 2.251722 1.100386 2.251134 0.000000 2.217424 1.095336 2.217165 1.843612 0.000000 1.495712 2.265398 1.495780 2.604937 3.264915 0.000000 2.251486 2.605089 2.251558 2.461054 3.698131 1.100366 0.000000 2.217147 3.264780 2.217111 3.697962 4.175630 1.095338 1.843717 0.000000 2.335810 2.349782 1.087758 3.188639 2.704743 2.349183 3.188342 2.703057 0.000000 1.087774 2.349587 2.334743 3.189242 2.703520 2.349741 3.189268 2.703947 2.887951 0.000000 C4H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15; 17.4266685 9.3055448 8.4297670 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15; 0.000000 1.496001 0.000000 1.478655 1.495435 0.000000 2.251722 1.100386 2.251134 0.000000 2.217424 1.095336 2.217165 1.843612 0.000000 1.495712 2.265398 1.495780 2.604937 3.264915 0.000000 2.251486 2.605089 2.251558 2.461054 3.698131 1.100366 0.000000 2.217147 3.264780 2.217111 3.697962 4.175630 1.095338 1.843717 0.000000 2.335810 2.349782 1.087758 3.188639 2.704743 2.349183 3.188342 2.703057 0.000000 1.087774 2.349587 2.334743 3.189242 2.703520 2.349741 3.189268 2.703947 2.887951 0.000000 C4H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15; 17.4266685 9.3055448 8.4297670 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= 90 90 90 90 90 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -155.771242890136 -155.787138744733 -0.015895854597 -155.788855172276 -0.001716427543 -155.790275214206 -0.001420041930 -155.790277481477 -0.000002267272 -155.790202590481 0.000074890996 -155.790202762957 -0.000000172476 -155.790202767653 -0.000000004697 -155.790202772796 -0.000000005142 -155.790202772827 -0.000000000032 -155.790202772834 -0.000000000007 -155.790202772831 0.000000000003 -155.790202773 12 1.538393227054e+02 -5.920028488607e+02 1.660234438870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2133466756 LenY= 2133458215 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT63.700S Wed Mar 6 17:17:36 2024 -10.31049 -10.31033 -10.31013 -10.31003 -1.02064 -0.77641 -0.66136 -0.65958 -0.60474 -0.51724 -0.50702 -0.44782 -0.40564 -0.39549 -0.32754 0.15096 0.16700 0.17467 0.19166 0.20514 0.23286 0.24287 0.26077 0.31367 0.33914 0.33940 0.46514 0.51109 0.55590 0.56515 0.58396 0.64054 0.64258 0.68332 0.68783 0.71177 0.73197 0.73277 0.73450 0.77781 0.77788 0.78993 0.79273 0.85936 0.85950 0.86308 0.96908 1.31234 1.32555 1.46698 1.52928 1.54515 1.55630 1.61361 1.68340 1.70687 1.75964 1.77135 1.82373 1.88279 1.90177 1.93812 1.95517 1.98523 2.02740 2.07277 2.13440 2.22269 2.22396 2.26086 2.28131 2.38316 2.39751 2.39851 2.43536 2.61859 2.66996 2.78197 2.79745 2.88709 2.91258 2.94085 3.00270 3.04030 3.23523 3.32284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C H H C H H H H -0.110290 -0.030001 -0.110436 0.042527 0.048319 -0.030070 0.042538 0.048295 0.049515 0.049603 -0.00000 -2.04334029e-05 -3.89998246e-04 -2.95534906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0010 -0.7512 0.7512 -24.1056 -26.4867 -23.9893 0.0017 0.0008 -0.0047 0.7550 -1.6262 0.8712 0.0017 0.0008 -0.0047 0.0027 0.0004 0.0892 -0.0012 -0.0000 -1.2343 -0.0014 -0.0084 -3.6924 -0.0028 -148.7458 -80.0283 -65.2567 0.0058 0.0012 0.0040 -0.0089 0.0009 -0.0048 -42.6624 -37.0357 -21.7447 -0.0071 0.0020 0.0023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -155.7902028 5.231E-9 9.004E-5 0.5612887,-1.2090315,0.6477429,0.0012877,0.0005925,-0.0035024 C01 [X(C4H6)] -0.0000204 -0.00039 -0.2955349 0.000114488 -0.000333477 0.000039744 0.000007839 0.000098474 0.000041823 -0.000174018 0.000111539 0.000126622 -0.000000301 0.000031171 -0.000001268 -0.000024914 -0.000017465 -0.000029650 0.000024653 0.000003021 -0.000001730 0.000000197 0.000016039 0.000007003 0.000012366 -0.000001984 -0.000004411 0.000060946 -0.000039221 -0.000134875 -0.000021255 0.000131903 -0.000043258 48.0428 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15; Gaussian 16 GINC-N1835 HUILINGS TitleCard Required ES64L-G16RevA.03 24 C1[X(C4H6)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 12 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "BCB.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 6 6 2 3 6 10 3 4 5 6 9 7 8 1.496 1.4787 1.4957 1.0878 1.4954 1.1004 1.0953 1.4958 1.0878 1.1004 1.0953 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 2 2 3 6 1 1 3 3 4 1 2 2 6 1 1 3 3 7 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 10 10 10 4 5 4 5 5 9 6 9 9 7 8 7 8 8 98.4402 130.167 130.3165 130.2129 119.503 116.8304 119.4963 116.8521 114.2037 130.4345 98.4623 130.2471 130.1472 119.5067 116.8287 119.5077 116.8203 114.2152 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 6 6 10 10 10 2 2 10 10 4 4 5 5 2 2 9 9 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 2 2 2 2 3 6 6 6 6 3 3 3 3 6 6 6 6 4 5 4 5 9 7 8 7 8 6 9 6 9 7 8 7 8 -60.01 155.4916 131.646 -12.8524 -0.1106 60.0362 -155.439 -131.6278 12.897 60.0205 -131.4679 -155.4557 13.0559 -60.006 155.4817 131.4652 -13.0471 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. 0.00814 0.01498 0.02555 0.03276 0.03397 0.03770 0.04026 0.04050 0.05639 0.06227 0.06264 0.09024 0.16614 0.20351 0.23380 0.26348 0.28629 0.29997 0.34138 0.34414 0.35697 0.35918 0.37385 0.37436 Angle between quadratic step and forces= 59.26 degrees. 1 2 0.00044386 0.00000034 0.00000052 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.82703 2.79425 2.82649 2.05559 2.82596 2.07943 2.06988 2.82662 2.05556 2.07939 2.06989 1.71811 2.27184 2.27445 2.27264 2.08572 2.03907 2.08560 2.03945 1.99323 2.27651 1.71849 2.27324 2.27150 2.08578 2.03905 2.08580 2.03890 1.99343 -1.04737 2.71384 2.29766 -0.22432 -0.00193 1.04783 -2.71292 -2.29734 0.22509 1.04755 -2.29455 -2.71321 0.22787 -1.04730 2.71367 2.29450 -0.22771 -0.00009 -0.00009 -0.00001 0.00012 0.00005 -0.00000 -0.00001 -0.00004 0.00013 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00000 -0.00003 -0.00005 0.00005 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00056 -0.00000 0.00032 0.00052 -0.00002 -0.00002 -0.00013 0.00035 0.00001 -0.00002 0.00024 0.00052 0.00145 -0.00028 0.00015 -0.00020 0.00027 -0.00058 0.00029 -0.00060 -0.00014 -0.00088 0.00086 0.00008 -0.00017 0.00007 -0.00002 0.00009 0.00001 -0.00051 -0.00229 -0.00280 0.00193 -0.00046 -0.00041 0.00198 0.00203 -0.00019 -0.00082 -0.00012 -0.00075 -0.00006 -0.00033 0.00086 0.00059 -0.00055 -0.00056 -0.00000 0.00032 0.00052 -0.00002 -0.00002 -0.00013 0.00035 0.00001 -0.00002 0.00024 0.00052 0.00145 -0.00028 0.00015 -0.00020 0.00027 -0.00058 0.00029 -0.00061 -0.00014 -0.00088 0.00086 0.00008 -0.00017 0.00007 -0.00002 0.00009 0.00001 -0.00051 -0.00229 -0.00280 0.00193 -0.00046 -0.00041 0.00198 0.00203 -0.00019 -0.00081 -0.00012 -0.00075 -0.00006 -0.00033 0.00086 0.00059 2.82649 2.79369 2.82649 2.05592 2.82648 2.07940 2.06987 2.82649 2.05591 2.07940 2.06987 1.71835 2.27236 2.27591 2.27236 2.08587 2.03888 2.08587 2.03888 1.99353 2.27591 1.71835 2.27236 2.27236 2.08587 2.03888 2.08587 2.03888 1.99353 -1.04737 2.71333 2.29536 -0.22712 -0.00000 1.04737 -2.71333 -2.29536 0.22712 1.04737 -2.29536 -2.71333 0.22712 -1.04737 2.71333 2.29536 -0.22712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000038 0.001232 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.863212e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 2 2 2 3 3 6 6 2 3 6 10 3 4 5 6 9 7 8 1.496 1.4787 1.4957 1.0878 1.4954 1.1004 1.0953 1.4958 1.0878 1.1004 1.0953 -DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 6 1 1 3 3 4 1 2 2 6 1 1 3 3 7 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 10 10 10 4 5 4 5 5 9 6 9 9 7 8 7 8 8 98.4402 130.167 130.3165 130.2129 119.503 116.8304 119.4963 116.8521 114.2037 130.4345 98.4623 130.2471 130.1472 119.5067 116.8287 119.5077 116.8203 114.2152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 10 2 2 10 10 4 4 5 5 2 2 9 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 2 2 2 2 3 6 6 6 6 3 3 3 3 6 6 6 4 5 4 5 9 7 8 7 8 6 9 6 9 7 8 7 -60.01 155.4916 131.646 -12.8524 -0.1106 60.0362 -155.439 -131.6278 12.897 60.0205 -131.4679 -155.4557 13.0559 -60.006 155.4817 131.4652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 90 A 86 A 86 142 90 15 15 116.3528637656 10 10 10 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0029842701 0.000000 1.496001 0.000000 1.478655 1.495435 0.000000 2.251722 1.100386 2.251134 0.000000 2.217424 1.095336 2.217165 1.843612 0.000000 1.495712 2.265398 1.495780 2.604937 3.264915 0.000000 2.251486 2.605089 2.251558 2.461054 3.698131 1.100366 0.000000 2.217147 3.264780 2.217111 3.697962 4.175630 1.095338 1.843717 0.000000 2.335810 2.349782 1.087758 3.188639 2.704743 2.349183 3.188342 2.703057 0.000000 1.087774 2.349587 2.334743 3.189242 2.703520 2.349741 3.189268 2.703947 2.887951 0.000000 C4H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15; 17.4266685 9.3055448 8.4297670 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 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= 90 90 90 90 90 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -155.790202772834 -155.790202773 1 1.538393225500e+02 -5.920028486245e+02 1.660234438061e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2133466756 LenY= 2133458215 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. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 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. 2953 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=21285517. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 3.23D-15 3.03D-09 XBig12= 1.55D+01 2.12D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.23D-15 3.03D-09 XBig12= 1.82D+00 4.15D-01. 30 vectors produced by pass 2 Test12= 3.23D-15 3.03D-09 XBig12= 3.33D-02 5.49D-02. 30 vectors produced by pass 3 Test12= 3.23D-15 3.03D-09 XBig12= 1.38D-04 3.67D-03. 30 vectors produced by pass 4 Test12= 3.23D-15 3.03D-09 XBig12= 9.46D-07 3.34D-04. 30 vectors produced by pass 5 Test12= 3.23D-15 3.03D-09 XBig12= 5.83D-09 1.68D-05. 18 vectors produced by pass 6 Test12= 3.23D-15 3.03D-09 XBig12= 2.10D-11 1.26D-06. 4 vectors produced by pass 7 Test12= 3.23D-15 3.03D-09 XBig12= 6.88D-14 6.96D-08. 1 vectors produced by pass 8 Test12= 3.23D-15 3.03D-09 XBig12= 2.53D-16 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 203 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.882 0.001 35.143 0.001 -0.004 37.089 44.268 -0.002 41.536 0.001 0.001 39.622 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT206S Wed Mar 6 17:18:08 2024 -10.31049 -10.31033 -10.31013 -10.31003 -1.02064 -0.77641 -0.66136 -0.65958 -0.60474 -0.51724 -0.50702 -0.44782 -0.40564 -0.39549 -0.32754 0.15096 0.16700 0.17467 0.19166 0.20514 0.23286 0.24287 0.26077 0.31367 0.33914 0.33940 0.46514 0.51109 0.55590 0.56515 0.58396 0.64054 0.64258 0.68332 0.68783 0.71177 0.73197 0.73277 0.73450 0.77781 0.77788 0.78993 0.79273 0.85936 0.85950 0.86308 0.96908 1.31234 1.32555 1.46698 1.52928 1.54515 1.55630 1.61361 1.68340 1.70687 1.75964 1.77135 1.82373 1.88279 1.90177 1.93812 1.95517 1.98523 2.02740 2.07277 2.13440 2.22269 2.22396 2.26086 2.28131 2.38316 2.39751 2.39851 2.43536 2.61859 2.66996 2.78197 2.79745 2.88709 2.91258 2.94085 3.00270 3.04030 3.23523 3.32284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C H H C H H H H -0.110290 -0.030001 -0.110436 0.042527 0.048319 -0.030070 0.042538 0.048295 0.049515 0.049603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 C C C C -0.060687 0.060845 -0.060921 0.060764 0.00000 -2.04332025e-05 -3.90097604e-04 -2.95534810e-01 4.38819672e+01 9.62482392e-04 3.51427795e+01 7.17567985e-04 -4.46793779e-03 3.70894912e+01 -13.3955 -3.4006 -0.0011 -0.0008 -0.0006 3.1070 444.5343 727.3640 774.7058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 444.5343 727.3640 774.7058 877.0134 911.9580 933.1121 944.8178 1020.1877 1086.3315 1102.0935 1108.8841 1134.7811 1185.4086 1185.9117 1312.1032 1338.0784 1479.3387 1525.5618 3079.6439 3085.6692 3198.6142 3200.7580 3258.2953 3270.6221 1.9581 1.0597 2.0425 1.6428 4.9924 1.3756 1.1222 1.1706 1.2808 1.4367 1.7522 1.2044 1.9311 1.4319 2.4307 2.6126 1.2204 1.3944 1.0609 1.0621 1.1111 1.1108 1.0916 1.1046 0.2280 0.3303 0.7222 0.7445 2.4463 0.7057 0.5902 0.7178 0.8906 1.0282 1.2694 0.9138 1.5988 1.1865 2.4656 2.7561 1.5735 1.9120 5.9284 5.9582 6.6977 6.7050 6.8277 6.9619 1.1224 8.2314 70.5518 0.0001 0.5835 0.0000 0.0200 6.1092 0.0001 1.1021 0.0132 8.0401 13.0371 0.1415 1.6538 0.0055 0.1817 0.2877 41.8747 37.6840 18.9248 7.0669 1.8159 0.1989 0.00 0.03 0.15 0.10 0.00 -0.10 -0.00 -0.03 0.15 0.49 0.00 -0.14 -0.07 0.00 -0.41 -0.10 0.00 -0.10 -0.49 0.00 -0.14 0.07 0.00 -0.41 0.00 0.17 -0.02 -0.00 -0.17 -0.02 0.00 0.03 0.03 -0.03 -0.00 0.00 -0.00 -0.03 0.03 -0.15 0.00 0.01 0.03 -0.00 0.11 0.03 -0.00 0.00 0.15 -0.00 0.01 -0.03 -0.00 0.11 0.00 0.52 -0.44 -0.00 -0.52 -0.44 0.00 -0.17 0.06 -0.00 0.12 0.00 0.00 -0.17 -0.06 -0.00 0.01 -0.00 -0.00 0.62 0.00 0.00 0.12 0.00 0.00 0.01 0.00 -0.00 0.62 0.00 0.00 0.06 -0.27 0.00 0.06 0.26 0.13 0.00 0.00 -0.00 0.11 -0.00 -0.13 -0.00 0.00 -0.00 0.46 0.00 -0.00 -0.50 -0.00 0.00 -0.11 -0.00 0.00 -0.46 -0.00 0.00 0.50 0.00 0.12 -0.00 0.00 -0.12 0.00 0.00 -0.00 0.26 0.14 -0.27 -0.00 -0.15 0.00 -0.26 0.14 -0.33 -0.01 -0.13 -0.20 0.01 -0.01 0.27 0.00 -0.15 0.33 0.01 -0.13 0.20 -0.01 -0.01 -0.01 -0.33 0.21 0.01 0.33 0.21 0.11 -0.00 -0.00 0.00 0.07 0.00 -0.11 0.00 -0.00 0.00 0.01 0.00 -0.00 0.40 -0.00 -0.00 -0.07 0.00 0.00 -0.01 0.00 -0.00 -0.40 0.00 -0.57 0.00 -0.00 0.57 -0.00 -0.00 0.02 0.00 -0.00 -0.06 -0.00 0.04 0.02 0.00 0.00 0.36 -0.00 0.00 -0.27 -0.00 -0.34 -0.06 0.00 -0.04 0.36 0.00 -0.00 -0.27 0.00 0.34 0.42 0.00 -0.00 0.41 0.00 0.00 -0.00 -0.05 -0.06 -0.00 0.03 -0.00 -0.00 -0.05 0.06 -0.00 0.09 -0.00 -0.00 -0.36 -0.00 0.00 0.03 0.00 -0.00 0.09 0.00 0.00 -0.36 -0.00 0.00 0.47 -0.37 0.00 0.46 0.37 0.01 -0.00 -0.00 -0.00 0.11 -0.00 -0.01 0.00 -0.00 -0.00 -0.64 -0.00 -0.00 -0.28 -0.00 0.00 -0.11 0.00 -0.00 0.64 0.00 0.00 0.28 -0.00 -0.02 0.00 -0.00 0.03 -0.00 -0.00 0.03 0.00 0.00 -0.05 -0.00 -0.12 0.03 -0.00 -0.00 -0.40 0.00 -0.11 0.09 0.00 0.13 -0.05 0.00 0.12 -0.40 -0.00 0.11 0.08 -0.00 -0.13 0.54 -0.00 0.00 0.53 -0.00 -0.00 -0.00 0.06 0.04 0.15 0.00 -0.08 -0.00 -0.06 0.04 -0.33 0.00 -0.03 0.42 -0.00 0.40 -0.15 -0.00 -0.08 0.33 0.00 -0.03 -0.42 0.00 0.40 -0.00 -0.11 0.07 -0.00 0.11 0.08 -0.00 0.01 0.06 -0.00 -0.07 0.00 -0.00 0.01 -0.06 0.00 0.69 0.00 -0.00 0.07 -0.00 0.00 -0.07 0.00 -0.00 0.69 0.00 0.00 0.07 -0.00 -0.00 0.03 -0.08 -0.00 0.02 0.08 0.02 0.05 -0.15 0.00 -0.12 -0.00 -0.02 0.05 0.16 -0.00 -0.11 -0.00 0.00 0.62 0.00 0.00 -0.12 -0.00 -0.00 -0.06 -0.00 0.00 0.53 0.00 0.07 0.32 -0.06 -0.07 0.32 0.06 -0.14 0.00 -0.01 -0.00 -0.00 -0.00 0.14 0.00 0.01 0.00 0.17 0.00 -0.00 -0.32 -0.00 0.00 -0.02 0.00 -0.00 -0.19 -0.00 0.00 0.42 -0.00 -0.55 0.03 -0.01 0.55 0.03 0.00 0.00 0.21 -0.10 0.03 0.00 0.10 0.00 -0.21 -0.10 0.57 0.00 0.07 0.10 -0.00 0.18 -0.03 -0.00 0.10 -0.57 -0.00 0.07 -0.10 -0.00 0.18 -0.00 -0.14 -0.21 -0.00 0.14 -0.21 0.23 -0.00 -0.00 -0.14 -0.00 -0.04 0.23 0.00 0.00 -0.20 -0.00 -0.04 -0.27 0.00 -0.23 -0.14 -0.00 0.04 -0.20 -0.00 0.04 -0.27 0.00 0.23 -0.51 0.00 0.00 -0.51 0.00 0.00 0.03 0.00 -0.00 -0.08 -0.00 -0.04 0.03 -0.00 0.00 0.49 0.00 -0.08 0.20 -0.00 0.45 -0.08 -0.00 0.04 0.49 0.00 0.08 0.20 0.00 -0.45 -0.03 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.08 0.02 -0.09 -0.00 -0.06 0.00 0.08 0.02 0.43 0.00 -0.11 0.22 -0.00 0.48 0.08 0.00 -0.06 -0.43 -0.00 -0.11 -0.22 -0.00 0.48 -0.00 0.06 0.07 -0.00 -0.06 0.07 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.05 -0.00 0.64 0.27 0.00 -0.16 0.03 0.00 -0.04 -0.05 -0.00 0.63 -0.26 0.00 -0.15 0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.03 -0.00 0.04 -0.00 0.00 -0.00 -0.04 0.00 -0.62 -0.27 -0.00 0.16 0.03 0.00 -0.04 -0.04 -0.00 0.63 -0.28 0.00 -0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.05 0.00 -0.00 -0.00 -0.03 0.00 -0.29 0.56 0.00 -0.32 0.05 -0.00 0.05 0.03 0.00 -0.29 -0.55 0.00 -0.31 0.00 0.05 0.05 -0.00 -0.05 0.05 0.00 -0.00 0.00 -0.04 -0.00 0.05 0.00 0.00 0.00 -0.03 0.00 -0.30 0.55 0.00 -0.31 -0.05 0.00 -0.05 -0.03 -0.00 0.31 0.56 -0.00 0.31 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.05 0.00 -0.00 -0.00 0.00 0.04 0.05 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 0.00 -0.00 -0.45 -0.53 -0.00 -0.46 0.54 0.00 0.04 -0.05 0.01 0.00 -0.00 -0.00 -0.05 -0.05 0.01 -0.00 0.02 -0.06 -0.00 0.03 -0.01 -0.00 -0.00 -0.01 -0.00 0.02 0.06 -0.00 0.03 0.00 0.45 0.54 -0.00 -0.45 0.53 6 6 6 1 1 6 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 6 6 6 1 1 6 1 1 1 1 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 54.04695 103.56203 193.94256 214.09147 1.0 9.0E-5 2.0E-5 -9.0E-5 1.0 -8.2E-4 -2.0E-5 8.2E-4 1.0 asymmetric 1 0.83635 0.44660 0.40457 17.42667 9.30554 8.42977 228401.7 639.59 1046.51 1114.63 1261.83 1312.10 1342.54 1359.38 1467.82 1562.99 1585.67 1595.44 1632.70 1705.54 1706.26 1887.82 1925.20 2128.44 2194.94 4430.92 4439.59 4602.09 4605.18 4687.96 4705.70 0.086994 0.090683 0.091627 0.061602 -155.703209 -155.699520 -155.698576 -155.728601 56.904 13.021 63.194 0.000 0.000 0.000 0.889 2.981 37.884 0.889 2.981 22.979 55.127 7.059 2.330 1 0.804 1.373 0.812 0.462572e-28 -28.334821 -65.243336 0.478007e+12 11.679434 26.892891 0.126179e-39 -39.899014 -91.870874 1 0.387474e+00 -0.411758 -0.948107 0.130389e+01 0.115241 0.265353 1 0.113256e+01 0.054062 0.124483 0.100000e+01 0.000000 0.000000 0.156175e+08 7.193611 16.563901 0.234737e+05 4.370582 10.063637 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.0010 -0.7512 0.7512 -24.1056 -26.4867 -23.9893 0.0017 0.0008 -0.0047 0.7550 -1.6262 0.8712 0.0017 0.0008 -0.0047 0.0027 0.0004 0.0892 -0.0012 -0.0000 -1.2343 -0.0014 -0.0084 -3.6924 -0.0028 -148.7458 -80.0283 -65.2567 0.0058 0.0012 0.0040 -0.0089 0.0009 -0.0048 -42.6624 -37.0357 -21.7447 -0.0071 0.0020 0.0023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -155.7902028 8.01E-10 9.004E-5 0.0869936 0.0906829 0.5612887,-1.2090316,0.6477429,0.0012877,0.0005925,-0.0035024 C01 [X(C4H6)] -0.0000204 -0.0003901 -0.2955348 0.0265946 -0.0000783 -0.0001545 -0.0000301 -0.3316117 -0.0158805 -0.0001451 0.0054352 -0.1138529 0.0613385 0.0000246 0.02392 0.0000384 0.0703886 -0.0004832 0.0360682 -0.0003133 0.2439262 0.0263988 -0.0001327 0.000126 0.000004 -0.3309577 0.0156887 0.000121 -0.0063586 -0.114193 -0.0130268 0.0000448 0.0112723 0.0001804 0.0521289 0.0004081 -0.0963434 0.0003464 -0.1634806 -0.0936968 -0.0000812 0.0292814 -0.0001906 0.1466708 0.0002737 0.0704138 0.0002597 0.0024436 0.0611781 0.0003246 -0.0238514 0.0000563 0.0702496 -0.0002146 -0.035982 -0.0002527 0.2438927 -0.0130227 -0.0000099 -0.0112682 -0.000128 0.0521757 0.0003053 0.096321 0.0003102 -0.1634234 -0.0937079 -0.0000308 -0.0292463 -0.0000127 0.1466601 0.0001425 -0.0704628 0.0001426 0.0023724 0.0191016 -0.0000587 -0.0001577 0.0000619 0.0620544 -0.0534338 -0.0000553 -0.119052 0.0310479 0.0188426 -0.0000025 0.0000783 0.0000205 0.0622413 0.053194 0.0000646 0.1194825 0.031267 43.8819672|0.0009604|35.1427795|0.0007176|-0.0044679|37.0894912 0.000114488 -0.000333486 0.000039754 0.000007833 0.000098467 0.000041823 -0.000174018 0.000111552 0.000126633 -0.000000302 0.000031172 -0.000001276 -0.000024916 -0.000017465 -0.000029649 0.000024659 0.000003015 -0.000001730 0.000000198 0.000016040 0.000006995 0.000012368 -0.000001984 -0.000004410 0.000060946 -0.000039220 -0.000134875 -0.000021255 0.000131908 -0.000043266 48.0428 AuxInfo=1/0/N:1;2;3;6;4;5;7;8;9;10/rA:10nC0C0C0H0H0C0H0H0H0H0/rB:;;;;;;;;;/rC:-.0002,.74,-.3216;1.1327,-.0005,.3158;.0002,-.7387,-.3236;1.2305,-.0023,1.4118;2.0879,.0006,-.2203;-1.1327,-.0004,.3159;-1.2305,-.0019,1.4119;-2.0877,-.0001,-.2204;-.0007,-1.443,-1.1525;.0002,1.4449,-1.15;