Gaussian 16 GINC-N1087 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 16 16 20 21 125 (5D, 7F) def2SVP 42 42 42 42 42 42 42 42 42 42 C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] UwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 60.0535 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6613,.1699,.5402;1.3867,-.5778,.3916;.1855,.3141,.0775;-1.1236,-.459,-.0377;-2.3159,.4386,-.3503;2.6607,1.1866,.9074;3.6152,-.322,.4204;1.1705,-1.137,1.316;1.4914,-1.3428,-.3846;.3735,.8546,-.8548;.0904,1.0741,.8598;-1.3058,-.9994,.896;-1.0241,-1.2204,-.817;-3.2399,-.1354,-.4274;-2.4545,1.1902,.429;-2.1713,.9657,-1.2951; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940551.1.pod_smp.q/Gau-8297.inp" -scrdir="/work/2940551.1.pod_smp.q/" nproc=8 mem=16GB #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 11 12 13 14 15 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 7 3 8 9 4 10 11 5 12 13 14 15 16 1.4851 1.081 1.0799 1.5287 1.1018 1.0949 1.5247 1.0939 1.0949 1.5248 1.094 1.094 1.0905 1.0916 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 120.4694 121.1774 117.8058 113.6549 109.8751 109.9176 108.3225 109.6973 105.0035 113.2282 109.1675 109.0451 109.496 109.3551 106.3143 112.8532 109.2005 109.183 109.6058 109.5583 106.222 111.5407 110.9922 110.9826 107.7786 107.778 107.5969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 8 9 3 8 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 30.1484 -91.4046 153.5221 -158.5237 79.9233 -35.15 -178.5259 59.2197 -56.5408 -56.112 -178.3664 65.8732 57.9802 -64.2742 179.9654 179.9663 57.802 -57.9427 -57.9626 179.8731 64.1284 58.1546 -64.0097 -179.7544 -179.9694 -59.7665 59.835 -58.0331 62.1698 -178.2288 58.1509 178.3538 -62.0447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 130 A 125 A 202 130 176.9460361630 16 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 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00383 0.00429 0.00438 0.00685 0.03461 0.03502 0.03987 0.04335 0.04845 0.05343 0.05487 0.05567 0.08509 0.08533 0.09568 0.12326 0.12350 0.13152 0.15483 0.15522 0.16000 0.16014 0.16215 0.21555 0.21915 0.23147 0.29478 0.29678 0.31593 0.33504 0.34235 0.34276 0.34346 0.34356 0.34398 0.34593 0.34636 0.34778 0.35159 0.35958 0.37432 -5.10010857e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.81123 2.06683 2.06455 2.88879 2.10082 2.09083 2.88423 2.08666 2.08794 2.88103 2.08644 2.08632 2.07903 2.08179 2.08173 2.10861 2.10843 2.05737 1.99295 1.91616 1.91692 1.89627 1.91352 1.81996 1.98295 1.90513 1.90395 1.91043 1.90817 1.84838 1.97779 1.90495 1.90468 1.91280 1.91236 1.84663 1.94734 1.94008 1.93992 1.87919 1.87925 1.87486 0.38407 -1.75020 2.54156 -2.90251 1.24641 -0.74502 -3.12853 1.01726 -0.99492 -0.98342 -3.12082 1.15019 0.99533 -1.14207 3.12895 3.14101 1.00424 -1.00616 -1.00770 3.13871 1.12831 1.00974 -1.12704 -3.13743 3.14071 -1.04458 1.04285 -1.01006 1.08784 -3.10792 1.00897 3.10687 -1.08889 -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 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00100 -0.00105 -0.00106 -0.00053 -0.00057 -0.00059 -0.00009 -0.00008 -0.00009 -0.00005 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00002 0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00008 -0.00011 -0.00011 -0.00004 0.00014 0.00013 0.00014 0.00015 0.00014 0.00015 0.00009 0.00007 0.00009 0.00003 0.00002 0.00005 0.00005 0.00004 0.00007 0.00004 0.00003 0.00006 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00003 0.00003 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00099 -0.00103 -0.00098 -0.00064 -0.00068 -0.00063 0.00005 0.00005 0.00005 0.00010 0.00009 0.00009 0.00005 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 2.81122 2.06683 2.06456 2.88878 2.10083 2.09085 2.88422 2.08667 2.08794 2.88102 2.08644 2.08632 2.07903 2.08179 2.08173 2.10863 2.10843 2.05738 1.99296 1.91617 1.91692 1.89629 1.91352 1.81991 1.98294 1.90515 1.90394 1.91043 1.90817 1.84838 1.97780 1.90495 1.90468 1.91280 1.91236 1.84663 1.94734 1.94009 1.93993 1.87918 1.87925 1.87485 0.38308 -1.75123 2.54058 -2.90315 1.24572 -0.74566 -3.12848 1.01730 -0.99487 -0.98332 -3.12073 1.15028 0.99538 -1.14202 3.12899 3.14105 1.00427 -1.00612 -1.00764 3.13876 1.12837 1.00979 -1.12699 -3.13737 3.14076 -1.04453 1.04290 -1.01001 1.08788 -3.10788 1.00901 3.10690 -1.08885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001324 0.000222 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.916496e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 7 3 8 9 4 10 11 5 12 13 14 15 16 1.4876 1.0937 1.0925 1.5287 1.1117 1.1064 1.5263 1.1042 1.1049 1.5246 1.1041 1.104 1.1002 1.1016 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 120.8144 120.8042 117.8785 114.1878 109.7876 109.8317 108.6482 109.6365 104.2758 113.6144 109.1562 109.0881 109.4595 109.3302 105.9043 113.3192 109.1459 109.1303 109.5951 109.5699 105.8043 111.5744 111.1586 111.149 107.6696 107.6732 107.4213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 8 9 3 8 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 22.0058 -100.2788 145.6207 -166.3016 71.4138 -42.6867 -179.2516 58.2844 -57.0045 -56.3458 -178.8098 65.9012 57.0284 -65.4356 179.2755 179.9668 57.5385 -57.6488 -57.7368 179.8349 64.6476 57.8538 -64.5745 -179.7618 179.9496 -59.8498 59.7509 -57.872 62.3286 -178.0707 57.8096 178.0103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0078047357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6613,.1699,.5402;1.3867,-.5778,.3916;.1855,.3141,.0775;-1.1236,-.459,-.0377;-2.3159,.4386,-.3503;2.6607,1.1866,.9074;3.6152,-.322,.4204;1.1706,-1.137,1.316;1.4914,-1.3428,-.3846;.3735,.8546,-.8548;.0904,1.0741,.8598;-1.3058,-.9994,.896;-1.0241,-1.2204,-.817;-3.2399,-.1354,-.4274;-2.4545,1.1902,.429;-2.1713,.9657,-1.2951; 0.000000 1.485104 0.000000 2.522772 1.528730 0.000000 3.880071 2.549567 1.524704 0.000000 5.063385 3.910660 2.540804 1.524830 0.000000 1.080982 2.236549 2.752653 4.233549 5.187387 0.000000 1.079919 2.243277 3.504978 4.762868 6.029149 1.850365 0.000000 2.128862 1.101793 2.147081 2.748742 4.173132 2.790455 2.728117 0.000000 2.124203 1.094905 2.159666 2.782027 4.203620 3.071606 2.490119 1.742804 0.000000 2.765617 2.152180 1.093940 2.152845 2.767817 2.906403 3.676774 3.051929 2.509865 0.000000 2.743863 2.151294 1.094861 2.151733 2.767491 2.573210 3.816506 2.502711 3.058200 1.751661 0.000000 4.151012 2.771544 2.149134 1.094024 2.154418 4.528976 4.990046 2.515455 3.095428 3.053254 2.499950 0.000000 4.166165 2.772350 2.148892 1.094000 2.153795 4.727101 4.884808 3.061605 2.555328 2.502071 3.052621 1.749982 0.000000 5.987757 4.719341 3.491446 2.176057 1.090462 6.192509 6.909824 4.847165 4.883112 3.770892 3.769742 2.497744 2.497739 0.000000 5.217727 4.228747 2.803726 2.170059 1.091561 5.137600 6.255236 4.398179 4.759037 3.123896 2.583785 2.516347 3.067508 1.762813 0.000000 5.230198 4.229260 2.804082 2.169895 1.091502 5.314920 6.171206 4.733623 4.424174 2.584983 3.125832 3.067803 2.514648 1.762758 1.761610 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5832,-.3416,-.0175;-1.3498,.4848,.0204;-.0605,-.3345,-.0379;1.1995,.5209,.0376;2.4801,-.3048,-.0204;-2.5858,-1.3415,.3931;-3.5291,.0796,-.324;-1.3335,1.0914,.9401;-1.3625,1.2117,-.7983;-.0489,-.9208,-.9613;-.0586,-1.0567,.785;1.1819,1.1066,.9614;1.1926,1.2442,-.7831;3.3669,.3273,.0357;2.5248,-1.0158,.8066;2.5356,-.8752,-.9493; 18.2876480 2.0244362 1.9123626 -10.29509 -10.29337 -10.28821 -10.28748 -10.28294 -0.89901 -0.84442 -0.76169 -0.68214 -0.66510 -0.56423 -0.53383 -0.51005 -0.50055 -0.48424 -0.44970 -0.43689 -0.41235 -0.40679 -0.40347 -0.28048 0.14134 0.16401 0.17053 0.17706 0.19488 0.21813 0.23059 0.23799 0.24394 0.25225 0.26018 0.29733 0.31884 0.32857 0.36236 0.49843 0.50368 0.51137 0.52388 0.52921 0.57307 0.58815 0.59472 0.64581 0.68862 0.71000 0.72916 0.73123 0.74884 0.75315 0.76063 0.77486 0.77706 0.78539 0.79405 0.79543 0.80328 0.80598 0.82146 0.83215 0.91896 0.93027 1.03434 1.09756 1.12412 1.13665 1.22469 1.27529 1.33734 1.42897 1.43507 1.46053 1.47139 1.58541 1.63477 1.66021 1.71344 1.74728 1.78559 1.84063 1.84593 1.86136 1.86939 1.88028 1.89180 1.90297 1.92759 1.94131 1.94647 1.95709 1.98649 1.99918 2.02085 2.05121 2.06574 2.10098 2.15737 2.17259 2.23527 2.29461 2.32944 2.41065 2.42193 2.45988 2.50841 2.51472 2.55167 2.58243 2.61410 2.66732 2.70084 2.72383 2.75809 2.88343 2.92549 2.94553 2.97950 3.01611 3.06153 3.09693 3.13682 3.15304 3.18911 3.21168 -10.29418 -10.28820 -10.28717 -10.28324 -10.28294 -0.89525 -0.83519 -0.74828 -0.67210 -0.65490 -0.56136 -0.52864 -0.50340 -0.49535 -0.47869 -0.44397 -0.43150 -0.41107 -0.40437 -0.40146 0.03150 0.14135 0.16485 0.17201 0.17883 0.20064 0.22005 0.23103 0.23931 0.24485 0.25413 0.26234 0.29986 0.31906 0.32999 0.36848 0.49964 0.50466 0.51189 0.52774 0.53106 0.58625 0.59076 0.62693 0.66920 0.69872 0.71456 0.73067 0.73852 0.75000 0.75722 0.76400 0.77564 0.77812 0.79278 0.79582 0.79690 0.80634 0.80745 0.82423 0.83476 0.92250 0.93303 1.03772 1.09877 1.12454 1.14042 1.23008 1.28453 1.35440 1.43115 1.43611 1.46108 1.47255 1.59456 1.63479 1.67045 1.71439 1.75252 1.78848 1.84283 1.84724 1.86230 1.87185 1.88777 1.89452 1.90599 1.93956 1.94535 1.95978 1.96296 1.99291 2.00309 2.02718 2.05687 2.06852 2.10782 2.16612 2.17777 2.24595 2.31150 2.36602 2.41315 2.42553 2.47156 2.50899 2.51723 2.55495 2.58469 2.62034 2.66993 2.70238 2.72602 2.76630 2.89015 2.93010 2.94985 2.98112 3.02042 3.06295 3.10108 3.14006 3.15890 3.19046 3.21551 2-A. 0.2097 0.1990 0.1008 0.3062 -34.8848 -34.0033 -34.2066 -0.2830 -0.0279 -0.5152 -0.5199 0.3616 0.1583 -0.2830 -0.0279 -0.5152 0.4245 -0.2452 0.1333 -0.1735 2.4098 -0.7268 2.2586 0.4423 0.5763 1.2433 -762.2219 -113.8216 -64.7627 -0.5323 5.5460 1.0520 -1.9538 -0.6215 -0.0341 -145.8297 -143.3892 -27.6703 -3.4698 -1.2907 -2.2928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6729,.1688,.5402;1.392,-.5757,.3923;.1856,.3146,.0788;-1.1282,-.4563,-.0391;-2.3249,.4379,-.3524;2.6767,1.1988,.9101;3.6356,-.3353,.4224;1.1759,-1.1411,1.3246;1.4951,-1.351,-.3884;.3754,.8636,-.8599;.0892,1.0821,.8676;-1.3122,-1.0042,.9014;-1.0269,-1.2257,-.8241;-3.2553,-.1443,-.4313;-2.4692,1.196,.4339;-2.1813,.9717,-1.3053; 0.000000 1.488919 0.000000 2.533915 1.531789 0.000000 3.895494 2.559657 1.527903 0.000000 5.083982 3.923917 2.550234 1.526369 0.000000 1.094482 2.251197 2.771042 4.256589 5.214334 0.000000 1.093069 2.256690 3.527472 4.787689 6.060179 1.873714 0.000000 2.138237 1.111560 2.156791 2.763601 4.190559 2.810632 2.741120 0.000000 2.135152 1.105010 2.169679 2.793673 4.218328 3.095760 2.504098 1.755076 0.000000 2.778769 2.161715 1.103880 2.162576 2.780340 2.922621 3.702783 3.071073 2.525950 0.000000 2.759870 2.161387 1.104733 2.161236 2.780463 2.590556 3.845047 2.516390 3.077992 1.764646 0.000000 4.169843 2.784887 2.158620 1.103913 2.162701 4.556936 5.015799 2.527539 3.108888 3.072300 2.513546 0.000000 4.182645 2.784457 2.158290 1.103844 2.162164 4.754283 4.907745 3.078399 2.562520 2.516498 3.071406 1.762930 0.000000 6.015424 4.739378 3.508668 2.185316 1.100418 6.228389 6.946234 4.869502 4.901518 3.792297 3.791675 2.508210 2.507875 0.000000 5.244809 4.248516 2.819767 2.179972 1.101689 5.167985 6.293993 4.420663 4.783283 3.142665 2.597423 2.529521 3.086688 1.778467 0.000000 5.254892 4.247926 2.819545 2.179812 1.101644 5.344195 6.207248 4.759310 4.444359 2.597464 3.144632 3.086958 2.528424 1.778454 1.777027 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5943,-.3404,-.0193;-1.3545,.4831,.0212;-.0605,-.3345,-.0367;1.2048,.5187,.0378;2.4895,-.3034,-.0214;-2.601,-1.3544,.3926;-3.55,.0929,-.3254;-1.3398,1.095,.9491;-1.3657,1.2209,-.8013;-.0492,-.9285,-.9671;-.0579,-1.0648,.7923;1.1876,1.1113,.969;1.1967,1.2507,-.7884;3.3826,.3371,.0342;2.5391,-1.0212,.8129;2.5478,-.8797,-.9584; 18.1681277 2.0069038 1.8967895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6713,.1687,.538;1.3906,-.5743,.3914;.1855,.3152,.0788;-1.1269,-.4554,-.0393;-2.3232,.4371,-.3517;2.6767,1.1989,.9062;3.6326,-.3388,.4278;1.1753,-1.1405,1.3239;1.4929,-1.3507,-.3884;.3751,.8658,-.8593;.0891,1.083,.8675;-1.3102,-1.0048,.9007;-1.0251,-1.2253,-.824;-3.2527,-.1461,-.431;-2.4695,1.1949,.4345;-2.1814,.9722,-1.3042; 0.000000 1.487853 0.000000 2.532083 1.530119 0.000000 3.892164 2.556841 1.526497 0.000000 5.080259 3.920186 2.548342 1.524923 0.000000 1.094031 2.250134 2.769683 4.254101 5.211663 0.000000 1.092517 2.254573 3.525827 4.783719 6.056478 1.872652 0.000000 2.137651 1.111978 2.156224 2.761898 4.187684 2.810886 2.735629 0.000000 2.134385 1.105180 2.168604 2.790445 4.214299 3.094820 2.503730 1.754184 0.000000 2.776864 2.160885 1.104058 2.161860 2.778880 2.919767 3.703870 3.071151 2.526695 0.000000 2.759057 2.160388 1.104922 2.160428 2.779017 2.590450 3.843271 2.516371 3.077489 1.763715 0.000000 4.166608 2.781869 2.157550 1.104078 2.161906 4.555308 5.009744 2.524939 3.104558 3.071865 2.513518 0.000000 4.178692 2.781475 2.157254 1.104006 2.161420 4.751100 4.903735 3.076159 2.558429 2.516790 3.070934 1.761904 0.000000 6.011032 4.735026 3.506354 2.183654 1.100236 6.225355 6.941324 4.865850 4.896284 3.790586 3.790096 2.506827 2.506262 0.000000 5.243260 4.246469 2.819489 2.179572 1.101680 5.167731 6.291830 4.419304 4.780978 3.142218 2.597392 2.529850 3.086630 1.777918 0.000000 5.252403 4.245682 2.818934 2.179397 1.101635 5.342057 6.206456 4.757940 4.442370 2.597055 3.143806 3.086864 2.529106 1.777921 1.776344 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5925,-.34,-.0203;-1.353,.482,.0211;-.0605,-.3348,-.0362;1.2035,.5179,.0373;2.4876,-.3025,-.0211;-2.6003,-1.3541,.3901;-3.5483,.097,-.3187;-1.339,1.0951,.9487;-1.3636,1.2209,-.8008;-.0492,-.9307,-.9656;-.0577,-1.0651,.793;1.1858,1.1123,.9676;1.1947,1.25,-.7889;3.3798,.339,.0335;2.5392,-1.0196,.8137;2.5474,-.8803,-.9571; 18.1934723 2.0099421 1.8995890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6719,.1684,.5365;1.3907,-.5732,.3907;.1856,.3155,.079;-1.1266,-.4545,-.0398;-2.3236,.4365,-.3512;2.6785,1.2003,.8992;3.6321,-.3428,.4363;1.1764,-1.1404,1.3231;1.4923,-1.3505,-.3885;.3749,.8678,-.8581;.089,1.0833,.8679;-1.3095,-1.0056,.8993;-1.0246,-1.2244,-.8246;-3.2526,-.1472,-.4313;-2.4713,1.1937,.4352;-2.183,.9731,-1.303; 0.000000 1.487480 0.000000 2.532342 1.529479 0.000000 3.892186 2.556665 1.526114 0.000000 5.080819 3.919936 2.548642 1.524328 0.000000 1.093834 2.249902 2.769474 4.254297 5.212222 0.000000 1.092346 2.253616 3.526936 4.783767 6.057810 1.872094 0.000000 2.137287 1.112185 2.156206 2.762647 4.188100 2.813278 2.729940 0.000000 2.134033 1.105306 2.168323 2.789797 4.213712 3.093825 2.504894 1.753112 0.000000 2.776746 2.160513 1.104119 2.161644 2.779327 2.916362 3.708108 3.071302 2.527790 0.000000 2.760109 2.160072 1.104997 2.160216 2.779394 2.592287 3.843578 2.516822 3.077457 1.762741 0.000000 4.166698 2.781498 2.157199 1.104141 2.161490 4.557392 5.007251 2.525395 3.102758 3.071701 2.514011 0.000000 4.178087 2.781149 2.156935 1.104067 2.161023 4.750070 4.904231 3.076408 2.557468 2.517292 3.070799 1.760939 0.000000 6.011357 4.734747 3.506551 2.183463 1.100169 6.226075 6.941903 4.866308 4.895276 3.790984 3.790585 2.506611 2.505823 0.000000 5.245391 4.247223 2.820823 2.179522 1.101645 5.170636 6.293790 4.420654 4.781329 3.143241 2.598960 2.530224 3.086599 1.777446 0.000000 5.253667 4.246276 2.819994 2.179348 1.101601 5.341784 6.210575 4.759085 4.443287 2.598399 3.144292 3.086830 2.529764 1.777457 1.775722 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5928,-.3396,-.0211;-1.3529,.4811,.0207;-.0605,-.335,-.0356;1.2035,.5172,.0367;2.4879,-.3017,-.0207;-2.6006,-1.3555,.3842;-3.5496,.1015,-.3097;-1.3397,1.0954,.9477;-1.363,1.2205,-.8008;-.0493,-.9329,-.9637;-.0575,-1.0648,.794;1.1856,1.1136,.9657;1.1942,1.249,-.79;3.3797,.3402,.0327;2.5409,-1.0177,.815;2.5486,-.8813,-.9555; 18.2191515 2.0096622 1.8993575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6721,.1682,.5357;1.3907,-.5726,.3904;.1856,.3157,.0791;-1.1265,-.454,-.0401;-2.3236,.4362,-.351;2.6793,1.2009,.896;3.6316,-.3448,.4404;1.1769,-1.1403,1.3228;1.4918,-1.3504,-.3885;.3748,.8688,-.8576;.089,1.0835,.868;-1.3091,-1.006,.8987;-1.0242,-1.224,-.8248;-3.2525,-.1479,-.4314;-2.4722,1.1931,.4356;-2.1837,.9736,-1.3024; 0.000000 1.487242 0.000000 2.532352 1.529076 0.000000 3.891991 2.556409 1.525844 0.000000 5.080852 3.919587 2.548665 1.523954 0.000000 1.093756 2.249752 2.769387 4.254290 5.212408 0.000000 1.092269 2.253072 3.527326 4.783537 6.058168 1.871836 0.000000 2.137112 1.112345 2.156181 2.762896 4.188120 2.814325 2.727112 0.000000 2.133852 1.105409 2.168148 2.789310 4.213195 3.093416 2.505395 1.752609 0.000000 2.776592 2.160315 1.104194 2.161524 2.779458 2.914819 3.710054 3.071437 2.528391 0.000000 2.760562 2.159889 1.105080 2.160090 2.779502 2.593158 3.843642 2.517065 3.077470 1.762274 0.000000 4.166551 2.781152 2.156990 1.104216 2.161270 4.558246 5.005778 2.525437 3.101679 3.071658 2.514273 0.000000 4.177569 2.780815 2.156743 1.104141 2.160815 4.749500 4.904175 3.076392 2.556755 2.517592 3.070767 1.760469 0.000000 6.011259 4.734362 3.506522 2.183284 1.100159 6.226321 6.941863 4.866305 4.894495 3.791106 3.790763 2.506444 2.505539 0.000000 5.246316 4.247478 2.821455 2.179501 1.101663 5.172046 6.294588 4.421231 4.781398 3.143724 2.599713 2.530462 3.086645 1.777245 0.000000 5.254127 4.246438 2.820478 2.179326 1.101620 5.341704 6.212382 4.759576 4.443615 2.599015 3.144520 3.086872 2.530157 1.777261 1.775442 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5929,-.3393,-.0215;-1.3527,.4806,.0206;-.0605,-.335,-.0353;1.2034,.5168,.0363;2.4879,-.3013,-.0205;-2.6009,-1.3561,.3816;-3.55,.1037,-.3053;-1.34,1.0956,.9473;-1.3627,1.2204,-.8007;-.0493,-.934,-.9628;-.0574,-1.0648,.7946;1.1853,1.1142,.9648;1.1939,1.2485,-.7905;3.3796,.3409,.0323;2.5418,-1.0167,.8156;2.5492,-.8818,-.9547; 18.2321499 2.0097085 1.8994196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6722,.1681,.5358;1.3907,-.5727,.3902;.1855,.3158,.0794;-1.1265,-.4543,-.0404;-2.3237,.4364,-.3505;2.6792,1.2034,.8888;3.6317,-.3465,.4471;1.1772,-1.141,1.3222;1.4918,-1.3501,-.3892;.3747,.8692,-.8571;.0887,1.0829,.8687;-1.309,-1.0069,.898;-1.0242,-1.2234,-.8259;-3.2525,-.1477,-.4314;-2.4721,1.1925,.4368;-2.1837,.9745,-1.3015; 0.000000 1.487384 0.000000 2.532517 1.529169 0.000000 3.892194 2.556434 1.526001 0.000000 5.081015 3.919645 2.548664 1.524128 0.000000 1.093835 2.250198 2.767922 4.253737 5.210884 0.000000 1.092376 2.253107 3.528411 4.784251 6.059351 1.872035 0.000000 2.137094 1.112245 2.156403 2.763112 4.188359 2.817786 2.724246 0.000000 2.133966 1.105443 2.168211 2.789203 4.213262 3.092479 2.507074 1.752525 0.000000 2.776719 2.160361 1.104162 2.161604 2.779513 2.910410 3.713028 3.071533 2.528338 0.000000 2.760808 2.159921 1.105027 2.160181 2.779326 2.593321 3.843635 2.517194 3.077484 1.762434 0.000000 4.166737 2.781115 2.157126 1.104176 2.161376 4.559707 5.004965 2.525666 3.101506 3.071706 2.514342 0.000000 4.177798 2.781000 2.156861 1.104098 2.160926 4.748133 4.905783 3.076860 2.556820 2.517394 3.070802 1.760639 0.000000 6.011423 4.734410 3.506526 2.183332 1.100155 6.225210 6.942840 4.866579 4.894526 3.791093 3.790609 2.506518 2.505607 0.000000 5.246269 4.247281 2.821281 2.179566 1.101657 5.171125 6.294846 4.421153 4.781241 3.143806 2.599356 2.530386 3.086669 1.777313 0.000000 5.254104 4.246380 2.820277 2.179387 1.101614 5.338307 6.214577 4.759670 4.443615 2.598866 3.144169 3.086890 2.530093 1.777327 1.775546 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.593,-.3394,-.0212;-1.3527,.4806,.0202;-.0605,-.3351,-.035;1.2034,.5171,.0358;2.4879,-.3014,-.02;-2.5992,-1.3589,.3751;-3.5514,.1054,-.2987;-1.3402,1.0965,.9463;-1.3626,1.2198,-.8017;-.0493,-.9347,-.9621;-.0573,-1.064,.7956;1.1853,1.1154,.9636;1.194,1.2476,-.792;3.3796,.3409,.032;2.5416,-1.0158,.8169;2.5491,-.8829,-.9537; 18.2293515 2.0096992 1.8992409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6731,.1665,.5345;1.3907,-.5732,.3886;.1851,.3158,.0835;-1.126,-.4554,-.0439;-2.3244,.4372,-.3462;2.6806,1.2263,.8051;3.6285,-.3637,.5221;1.1814,-1.1488,1.3167;1.4909,-1.3468,-.3956;.3745,.876,-.849;.0863,1.0763,.8789;-1.3082,-1.0164,.8894;-1.0224,-1.2164,-.8369;-3.2525,-.1472,-.4333;-2.4737,1.1852,.4487;-2.1839,.9846,-1.2918; 0.000000 1.487667 0.000000 2.532980 1.528664 0.000000 3.892899 2.556264 1.526435 0.000000 5.081772 3.919537 2.548933 1.524628 0.000000 1.093854 2.252896 2.752670 4.247241 5.195973 0.000000 1.092669 2.251562 3.537082 4.788920 6.068973 1.872619 0.000000 2.137096 1.111903 2.158339 2.766925 4.191816 2.854889 2.689965 0.000000 2.133736 1.106174 2.167749 2.786862 4.212170 3.078662 2.525451 1.751217 0.000000 2.775104 2.159739 1.104146 2.161521 2.780153 2.859559 3.742371 3.072605 2.528446 0.000000 2.763738 2.159296 1.104864 2.160373 2.778573 2.599689 3.840323 2.518355 3.077162 1.763128 0.000000 4.168480 2.780470 2.157367 1.104058 2.161594 4.576797 4.993160 2.529447 3.097666 3.071552 2.514751 0.000000 4.177368 2.781867 2.157097 1.103987 2.161191 4.730288 4.919866 3.082096 2.555139 2.515868 3.070791 1.761254 0.000000 6.012313 4.734539 3.506907 2.183719 1.100196 6.214607 6.950346 4.870818 4.892917 3.791348 3.790227 2.507069 2.505883 0.000000 5.247369 4.246022 2.821065 2.179593 1.101631 5.166733 6.296096 4.422723 4.779366 3.145101 2.598115 2.529734 3.086584 1.777555 0.000000 5.253109 4.245928 2.819709 2.179456 1.101599 5.302700 6.236322 4.762401 4.443313 2.598656 3.142250 3.086813 2.529889 1.777569 1.775874 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5935,-.3395,-.02;-1.3526,.4802,.0166;-.0606,-.3355,-.0293;1.2033,.5184,.0287;2.4881,-.3013,-.0155;-2.5837,-1.3848,.3019;-3.5625,.1224,-.2243;-1.3438,1.1077,.9345;-1.3613,1.2112,-.8136;-.0499,-.9464,-.949;-.056,-1.0529,.8109;1.1855,1.1297,.9479;1.1937,1.2362,-.8101;3.3799,.3417,.0265;2.5415,-1.0028,.8323;2.5482,-.8966,-.9404; 18.2373137 2.0102038 1.8982694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6729,.1663,.5353;1.3906,-.5737,.3891;.185,.3155,.0846;-1.126,-.4556,-.044;-2.3241,.4375,-.3461;2.68,1.2286,.7957;3.6283,-.3638,.5271;1.1816,-1.1504,1.3164;1.4908,-1.3465,-.3961;.3747,.8767,-.8472;.0859,1.0751,.8808;-1.3087,-1.0173,.8887;-1.0221,-1.2159,-.8377;-3.2522,-.1467,-.434;-2.4736,1.1849,.4493;-2.1831,.9855,-1.2913; 0.000000 1.487669 0.000000 2.532770 1.528674 0.000000 3.892797 2.556353 1.526365 0.000000 5.081436 3.919532 2.548796 1.524615 0.000000 1.093791 2.253014 2.750359 4.245855 5.193394 0.000000 1.092597 2.251714 3.537410 4.789336 6.069275 1.872682 0.000000 2.137231 1.111795 2.158498 2.767399 4.192324 2.859336 2.688494 0.000000 2.133868 1.106297 2.167586 2.786633 4.211792 3.076667 2.527248 1.751231 0.000000 2.774479 2.159692 1.104172 2.161455 2.779848 2.852645 3.743460 3.072652 2.528231 0.000000 2.763663 2.159269 1.104868 2.160307 2.778540 2.600045 3.839756 2.518472 3.077069 1.763164 0.000000 4.168822 2.780782 2.157337 1.104070 2.161596 4.578513 4.993165 2.530256 3.097781 3.071534 2.514589 0.000000 4.177130 2.781862 2.157060 1.104000 2.161213 4.727491 4.920854 3.082335 2.554735 2.515930 3.070759 1.761271 0.000000 6.012028 4.734532 3.506731 2.183638 1.100174 6.212502 6.950688 4.871330 4.892548 3.791084 3.790084 2.506937 2.505893 0.000000 5.247049 4.245996 2.820839 2.179568 1.101628 5.165448 6.295826 4.423299 4.779041 3.144607 2.597965 2.529775 3.086594 1.777560 0.000000 5.252486 4.245791 2.819620 2.179418 1.101595 5.297645 6.236974 4.762712 4.442703 2.598357 3.142409 3.086796 2.529809 1.777573 1.775899 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5934,-.3396,-.0194;-1.3527,.4805,.0163;-.0606,-.3352,-.0282;1.2034,.5186,.0279;2.4879,-.3015,-.0153;-2.5812,-1.3876,.2935;-3.5631,.1221,-.2199;-1.3442,1.1097,.9329;-1.3611,1.21,-.8153;-.0502,-.9479,-.9468;-.056,-1.0511,.8134;1.1859,1.1313,.9462;1.1936,1.235,-.812;3.3798,.3414,.0255;2.5414,-1.0017,.8335;2.5477,-.8981,-.9394; 18.2336474 2.0105061 1.8983729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6726,.1659,.5365;1.3906,-.5744,.3897;.185,.3151,.086;-1.126,-.4556,-.0441;-2.3238,.4378,-.3461;2.6793,1.2309,.7856;3.6282,-.3637,.5321;1.1816,-1.1524,1.316;1.4908,-1.3461,-.3968;.375,.8775,-.845;.0857,1.0737,.8831;-1.3093,-1.0182,.8881;-1.0218,-1.2154,-.8383;-3.252,-.1462,-.4347;-2.4735,1.1847,.4497;-2.1824,.9863,-1.2909; 0.000000 1.487637 0.000000 2.532483 1.528680 0.000000 3.892652 2.556484 1.526271 0.000000 5.081102 3.919604 2.548739 1.524576 0.000000 1.093721 2.253051 2.747658 4.244124 5.190466 0.000000 1.092514 2.251947 3.537682 4.789828 6.069617 1.872775 0.000000 2.137453 1.111707 2.158605 2.767728 4.192807 2.864308 2.687431 0.000000 2.134019 1.106422 2.167442 2.786575 4.211498 3.074339 2.529111 1.751195 0.000000 2.773813 2.159621 1.104214 2.161410 2.779582 2.844927 3.744351 3.072658 2.527967 0.000000 2.763364 2.159247 1.104893 2.160256 2.778736 2.600129 3.839033 2.518689 3.077005 1.763161 0.000000 4.169138 2.781230 2.157291 1.104097 2.161576 4.580152 4.993412 2.530998 3.098245 3.071542 2.514399 0.000000 4.176905 2.781813 2.157042 1.104031 2.161204 4.724296 4.921923 3.082171 2.554416 2.516192 3.070778 1.761218 0.000000 6.011794 4.734651 3.506673 2.183630 1.100177 6.210106 6.951167 4.871778 4.892383 3.790969 3.790143 2.506794 2.505983 0.000000 5.246697 4.246112 2.820659 2.179536 1.101633 5.163889 6.295601 4.424073 4.778860 3.143979 2.598020 2.529901 3.086600 1.777563 0.000000 5.251997 4.245771 2.819737 2.179393 1.101602 5.292203 6.237661 4.763040 4.442104 2.598239 3.142979 3.086790 2.529726 1.777579 1.775893 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5932,-.3397,-.0185;-1.3528,.4809,.0159;-.0607,-.3349,-.027;1.2034,.5186,.0272;2.4878,-.3017,-.0152;-2.5784,-1.3906,.2842;-3.5638,.1215,-.2159;-1.3444,1.1121,.931;-1.3609,1.2086,-.8174;-.0506,-.9495,-.9443;-.0562,-1.0492,.816;1.1865,1.1329,.9445;1.1934,1.2338,-.8138;3.3798,.3411,.0245;2.5413,-1.0008,.8345;2.5472,-.8996,-.9385; 18.2301967 2.0108044 1.8984668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6726,.1659,.5365;1.3906,-.5744,.3897;.185,.3151,.086;-1.126,-.4556,-.0441;-2.3238,.4378,-.3461;2.6793,1.2309,.7856;3.6282,-.3637,.5321;1.1816,-1.1524,1.316;1.4908,-1.3461,-.3968;.375,.8775,-.845;.0857,1.0737,.8831;-1.3093,-1.0182,.8881;-1.0218,-1.2154,-.8383;-3.252,-.1462,-.4347;-2.4735,1.1847,.4497;-2.1824,.9863,-1.2909; 0.000000 1.487637 0.000000 2.532483 1.528680 0.000000 3.892652 2.556484 1.526271 0.000000 5.081102 3.919604 2.548739 1.524576 0.000000 1.093721 2.253051 2.747658 4.244124 5.190466 0.000000 1.092514 2.251947 3.537682 4.789828 6.069617 1.872775 0.000000 2.137453 1.111707 2.158605 2.767728 4.192807 2.864308 2.687431 0.000000 2.134019 1.106422 2.167442 2.786575 4.211498 3.074339 2.529111 1.751195 0.000000 2.773813 2.159621 1.104214 2.161410 2.779582 2.844927 3.744351 3.072658 2.527967 0.000000 2.763364 2.159247 1.104893 2.160256 2.778736 2.600129 3.839033 2.518689 3.077005 1.763161 0.000000 4.169138 2.781230 2.157291 1.104097 2.161576 4.580152 4.993412 2.530998 3.098245 3.071542 2.514399 0.000000 4.176905 2.781813 2.157042 1.104031 2.161204 4.724296 4.921923 3.082171 2.554416 2.516192 3.070778 1.761218 0.000000 6.011794 4.734651 3.506673 2.183630 1.100177 6.210106 6.951167 4.871778 4.892383 3.790969 3.790143 2.506794 2.505983 0.000000 5.246697 4.246112 2.820659 2.179536 1.101633 5.163889 6.295601 4.424073 4.778860 3.143979 2.598020 2.529901 3.086600 1.777563 0.000000 5.251997 4.245771 2.819737 2.179393 1.101602 5.292203 6.237661 4.763040 4.442104 2.598239 3.142979 3.086790 2.529726 1.777579 1.775893 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5932,-.3397,-.0185;-1.3528,.4809,.0159;-.0607,-.3349,-.027;1.2034,.5186,.0272;2.4878,-.3017,-.0152;-2.5784,-1.3906,.2842;-3.5638,.1215,-.2159;-1.3444,1.1121,.931;-1.3609,1.2086,-.8174;-.0506,-.9495,-.9443;-.0562,-1.0492,.816;1.1865,1.1329,.9445;1.1934,1.2338,-.8138;3.3798,.3411,.0245;2.5413,-1.0008,.8345;2.5472,-.8996,-.9385; 18.2301967 2.0108044 1.8984668 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 0.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H H H H H H H H H H H 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.19575 -0.04088 0.01830 -0.00106 0.00001 -0.01340 -0.01353 0.02777 0.00897 -0.00039 -0.00033 0.00018 0.00014 0.00008 0.00000 0.00008 220.06062 -45.95663 20.57318 -1.19441 0.00823 -59.91202 -60.48657 124.12015 40.07670 -1.73886 -1.46469 0.80512 0.60929 0.35350 0.01426 0.34839 78.52310 -16.39847 7.34102 -0.42620 0.00294 -21.37810 -21.58311 44.28916 14.30036 -0.62047 -0.52264 0.28729 0.21741 0.12614 0.00509 0.12432 73.40432 -15.32948 6.86248 -0.39841 0.00274 -19.98450 -20.17615 41.40202 13.36815 -0.58002 -0.48857 0.26856 0.20324 0.11791 0.00476 0.11621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.479364 0.001674 0.022691 0.003943 0.002326 -0.071872 0.042986 0.001616 -0.000487 0.010268 0.007776 0.003703 0.002953 0.001417 0.001879 0.001931 -0.361246 -0.007293 -0.010520 -0.002640 -0.001209 0.064052 -0.042654 0.001985 0.007300 -0.005242 -0.004148 -0.001884 -0.001148 -0.000701 -0.000928 -0.000984 0.840610 0.005619 -0.012170 -0.001303 -0.001117 0.007820 -0.000332 -0.003601 -0.006813 -0.005026 -0.003629 -0.001819 -0.001805 -0.000717 -0.000952 -0.000946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.110536 0.010226 -0.007742 0.002065 0.000010 -0.006096 -0.057066 0.011302 0.011605 -0.003714 -0.004569 0.001481 0.002085 0.000176 -0.000518 -0.000400 -0.297534 -0.001103 0.007107 0.002029 0.000090 -0.012724 0.025349 0.004320 -0.005079 -0.004887 0.004812 0.000906 -0.001145 0.000012 0.000520 -0.000534 0.496082 0.008482 -0.001748 0.001757 0.000063 -0.029884 0.004716 0.009153 -0.006499 0.002579 -0.001757 0.000764 -0.000497 0.000019 -0.000064 0.000124 0.8604 0.5096 0.0023 -0.4691 0.7938 -0.387 -0.199 0.3319 0.9221 -0.5456 -0.5377 1.0834 -73.218 -72.161 145.379 -26.126 -25.749 51.875 -24.423 -24.07 48.493 1 C 13 -0.4737 0.8152 -0.3332 0.7337 0.156 -0.6614 0.4872 0.5577 0.672 -0.0167 0.0048 0.0119 -2.241 0.65 1.592 -0.8 0.232 0.568 -0.748 0.217 0.531 2 C 13 -0.1571 0.1586 0.9748 0.2379 0.964 -0.1185 0.9585 -0.2133 0.1891 -0.0136 -0.0122 0.0258 -1.825 -1.639 3.464 -0.651 -0.585 1.236 -0.609 -0.547 1.156 3 C 13 -0.0951 0.8577 -0.5053 -0.4497 0.4158 0.7905 0.8881 0.3024 0.3461 -0.0039 -0.0015 0.0054 -0.524 -0.206 0.73 -0.187 -0.073 0.26 -0.175 -0.069 0.243 4 C 13 0.0091 0.8886 -0.4586 -0.0248 0.4586 0.8883 0.9997 0.0033 0.0262 -0.0012 -0.0011 0.0023 -0.167 -0.146 0.312 -0.059 -0.052 0.112 -0.056 -0.049 0.104 5 C 13 0.9801 0.082 0.1808 -0.1984 0.3876 0.9002 -0.0037 0.9182 -0.3961 -0.0747 -0.0022 0.077 -39.872 -1.195 41.067 -14.227 -0.427 14.654 -13.3 -0.399 13.699 6 H 1 0.4635 0.8602 -0.2129 -0.1386 0.3077 0.9414 0.8752 -0.4068 0.2618 -0.0746 -0.0025 0.0771 -39.787 -1.346 41.132 -14.197 -0.48 14.677 -13.271 -0.449 13.72 7 H 1 -0.4125 0.7111 -0.5694 -0.6863 0.1684 0.7076 0.599 0.6827 0.4185 -0.0119 -0.0056 0.0175 -6.35 -2.994 9.344 -2.266 -1.068 3.334 -2.118 -0.999 3.117 8 H 1 0.4636 0.0222 0.8858 0.6883 -0.6385 -0.3442 0.558 0.7693 -0.3113 -0.0096 -0.0087 0.0183 -5.141 -4.648 9.789 -1.834 -1.659 3.493 -1.715 -1.551 3.265 9 H 1 0.0642 -0.6662 0.743 0.3663 0.7083 0.6034 0.9283 -0.2334 -0.2895 -0.0078 -0.005 0.0127 -4.141 -2.649 6.79 -1.477 -0.945 2.423 -1.381 -0.884 2.265 10 H 1 0.2051 0.9295 0.3066 -0.3989 -0.2067 0.8934 0.8938 -0.3056 0.3283 -0.0057 -0.0054 0.0111 -3.06 -2.865 5.926 -1.092 -1.022 2.114 -1.021 -0.956 1.977 11 H 1 -0.0958 0.7856 -0.6112 -0.2898 0.5654 0.7722 0.9523 0.2511 0.1736 -0.0027 -0.0016 0.0043 -1.419 -0.854 2.272 -0.506 -0.305 0.811 -0.473 -0.285 0.758 12 H 1 0.0724 0.3403 0.9375 -0.4255 0.8607 -0.2796 0.902 0.3787 -0.2071 -0.0021 -0.002 0.0041 -1.106 -1.076 2.183 -0.395 -0.384 0.779 -0.369 -0.359 0.728 13 H 1 0.0524 -0.6897 0.7222 -0.0636 0.7194 0.6917 0.9966 0.0822 0.0062 -7.0E-4 -7.0E-4 0.0014 -0.391 -0.373 0.764 -0.14 -0.133 0.273 -0.131 -0.124 0.255 14 H 1 -0.2372 -0.5276 0.8157 0.0498 0.832 0.5525 0.9702 -0.1717 0.171 -0.0011 -0.001 0.0021 -0.566 -0.534 1.1 -0.202 -0.191 0.393 -0.189 -0.178 0.367 15 H 1 8.25097267e-02 7.82965995e-02 3.96734574e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005411962 -0.003624496 -0.001690691 0.000213263 0.007541772 -0.000838853 -0.000413873 -0.008210430 0.001080290 -0.000650662 0.008213303 -0.001217768 0.004840228 -0.004590446 0.001399606 -0.000069611 0.008662975 0.003083551 0.007851367 -0.004274604 -0.000950068 -0.001053638 -0.003498624 0.005039051 0.000505513 -0.004910145 -0.004362450 0.001110791 0.003523347 -0.005342537 -0.000588334 0.004692873 0.004356342 -0.001039623 -0.003460624 0.005351800 0.000572717 -0.004716620 -0.004334443 -0.005621470 -0.003368251 -0.000489155 -0.000979655 0.004675982 0.004643524 0.000734948 0.003343989 -0.005728199 0.008662975 0.004167602 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 open 1 1 1 -196.897423918922 -196.897435832196 -0.000011913274 -196.897437765805 -0.000001933609 -196.897438055896 -0.000000290092 -196.897438069212 -0.000000013316 -196.897438070409 -0.000000001197 -196.897438070444 -0.000000000035 -196.897438070450 -0.000000000006 -196.897438070451 -0.000000000001 -196.897438070 9 0.7545 1.943122591838e+02 -8.062104422154e+02 2.387717422063e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447172 LenY= 2147429831 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. Fock matrices will be formed incrementally for 20 cycles. 0.7545 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H H H H H H H H H H H 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.19902 -0.04169 0.00966 -0.00149 -0.00013 -0.01368 -0.01369 0.02716 0.01271 -0.00035 -0.00031 0.00021 0.00017 0.00003 0.00001 0.00007 223.73668 -46.86315 10.85455 -1.67133 -0.14157 -61.14988 -61.21269 121.38553 56.82471 -1.56660 -1.37810 0.94241 0.77556 0.14761 0.05174 0.29881 79.83481 -16.72194 3.87317 -0.59637 -0.05052 -21.81980 -21.84221 43.31337 20.27647 -0.55900 -0.49174 0.33628 0.27674 0.05267 0.01846 0.10662 74.63052 -15.63187 3.62069 -0.55750 -0.04722 -20.39741 -20.41835 40.48985 18.95468 -0.52256 -0.45969 0.31435 0.25870 0.04924 0.01726 0.09967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.516230 0.002262 0.017092 0.003244 0.002127 -0.072012 0.044651 0.001398 -0.000194 0.010020 0.007976 0.003640 0.003087 0.001376 0.001818 0.001865 -0.451670 -0.008858 -0.008654 -0.002705 -0.001115 0.069385 -0.041409 0.002755 0.006926 -0.004992 -0.004209 -0.001820 -0.001300 -0.000693 -0.000903 -0.000944 0.967900 0.006596 -0.008438 -0.000539 -0.001011 0.002627 -0.003242 -0.004152 -0.006733 -0.005029 -0.003767 -0.001821 -0.001787 -0.000683 -0.000914 -0.000921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.053026 0.010698 -0.004182 0.001050 0.000044 -0.005570 -0.058739 0.011020 0.011648 -0.003819 -0.004359 0.001452 0.001897 0.000155 -0.000488 -0.000407 -0.203407 0.000288 0.005550 0.001384 0.000068 -0.007835 0.016226 0.004189 -0.004790 -0.004312 0.004363 0.000906 -0.001081 0.000009 0.000487 -0.000485 0.364118 0.005963 -0.001339 0.001252 0.000047 -0.022658 0.003558 0.008994 -0.006817 0.001978 -0.001359 0.000650 -0.000442 0.000013 -0.000054 0.000098 0.8559 0.517 -0.0094 -0.5005 0.8236 -0.2668 -0.1303 0.2331 0.9637 -0.546 -0.5374 1.0835 -73.273 -72.117 145.39 -26.146 -25.733 51.879 -24.441 -24.056 48.497 1 C 13 -0.4826 0.8493 -0.2138 -0.6449 -0.1794 0.7429 0.5927 0.4964 0.6343 -0.0164 0.0049 0.0115 -2.206 0.658 1.548 -0.787 0.235 0.552 -0.736 0.22 0.516 2 C 13 -0.0708 0.5999 0.797 0.2467 0.7847 -0.5687 0.9665 -0.1564 0.2036 -0.0099 -0.009 0.0189 -1.334 -1.208 2.541 -0.476 -0.431 0.907 -0.445 -0.403 0.848 3 C 13 -0.0666 0.921 -0.3838 -0.3906 0.3299 0.8594 0.9181 0.2072 0.3378 -0.0033 -7.0E-4 0.004 -0.443 -0.092 0.535 -0.158 -0.033 0.191 -0.148 -0.031 0.179 4 C 13 -0.005 0.9334 -0.3587 -0.0255 0.3585 0.9332 0.9997 0.0138 0.022 -0.0011 -0.001 0.0021 -0.152 -0.134 0.286 -0.054 -0.048 0.102 -0.051 -0.045 0.095 5 C 13 0.9912 0.0577 0.1195 -0.1311 0.2865 0.9491 -0.0205 0.9563 -0.2915 -0.0733 -0.0031 0.0764 -39.099 -1.67 40.769 -13.952 -0.596 14.547 -13.042 -0.557 13.599 6 H 1 0.4588 0.8755 -0.1518 -0.0744 0.2081 0.9753 0.8854 -0.4361 0.1606 -0.0728 -0.0037 0.0765 -38.846 -1.985 40.832 -13.861 -0.708 14.57 -12.958 -0.662 13.62 7 H 1 -0.3844 0.6858 -0.618 0.7103 -0.2079 -0.6725 0.5897 0.6975 0.4072 -0.0115 -0.0058 0.0173 -6.151 -3.092 9.243 -2.195 -1.103 3.298 -2.052 -1.031 3.083 8 H 1 -0.0228 0.3959 0.918 0.8264 -0.5092 0.2402 0.5625 0.7642 -0.3156 -0.0096 -0.0088 0.0183 -5.097 -4.675 9.772 -1.819 -1.668 3.487 -1.7 -1.559 3.26 9 H 1 0.0431 -0.6575 0.7522 0.3509 0.7149 0.6048 0.9354 -0.2379 -0.2615 -0.007 -0.0052 0.0122 -3.737 -2.77 6.508 -1.334 -0.989 2.322 -1.247 -0.924 2.171 10 H 1 0.3293 0.9403 -0.0861 -0.2563 0.1767 0.9503 0.9088 -0.2909 0.2992 -0.0056 -0.0052 0.0108 -2.994 -2.772 5.766 -1.068 -0.989 2.057 -0.999 -0.925 1.923 11 H 1 -0.0939 0.7818 -0.6165 -0.2872 0.5716 0.7686 0.9533 0.2492 0.1708 -0.0025 -0.0017 0.0042 -1.337 -0.894 2.232 -0.477 -0.319 0.796 -0.446 -0.298 0.744 12 H 1 -0.078 0.6447 0.7604 -0.3879 0.683 -0.6189 0.9184 0.3433 -0.1968 -0.0021 -0.002 0.004 -1.094 -1.055 2.149 -0.391 -0.376 0.767 -0.365 -0.352 0.717 13 H 1 -0.0656 0.9092 -0.4111 -0.0351 0.4097 0.9116 0.9972 0.0742 0.005 -7.0E-4 -7.0E-4 0.0014 -0.379 -0.361 0.74 -0.135 -0.129 0.264 -0.126 -0.121 0.247 14 H 1 -0.2349 -0.623 0.7461 0.0211 0.7642 0.6447 0.9718 -0.1671 0.1663 -0.001 -0.001 0.002 -0.546 -0.513 1.059 -0.195 -0.183 0.378 -0.182 -0.171 0.353 15 H 1 PT984.500S Tue Apr 23 17:09:10 2024 -10.29810 -10.29656 -10.29118 -10.29035 -10.28652 -0.89748 -0.84301 -0.76013 -0.67995 -0.66278 -0.56099 -0.53299 -0.50666 -0.50041 -0.48430 -0.44764 -0.43668 -0.41165 -0.40667 -0.40199 -0.28043 0.14013 0.16216 0.16865 0.17411 0.19223 0.21511 0.22927 0.23510 0.24232 0.24714 0.25620 0.29554 0.31955 0.32689 0.36115 0.49696 0.50210 0.50912 0.52368 0.53280 0.56625 0.59081 0.59494 0.65124 0.68377 0.70581 0.72237 0.72583 0.74634 0.74702 0.75408 0.76881 0.77076 0.77849 0.79035 0.79104 0.79764 0.80104 0.81791 0.82913 0.92224 0.92851 1.02458 1.09700 1.12080 1.14168 1.21725 1.27759 1.32349 1.42994 1.43393 1.45821 1.46987 1.59086 1.62852 1.64635 1.69800 1.73951 1.78582 1.83528 1.84158 1.85807 1.86346 1.87354 1.88086 1.89450 1.91818 1.92822 1.93106 1.94643 1.97313 1.98582 2.01480 2.05115 2.06478 2.08713 2.15243 2.16039 2.22298 2.27971 2.31041 2.39405 2.40903 2.44853 2.49207 2.49896 2.53678 2.56344 2.60216 2.64416 2.67757 2.70752 2.73543 2.86517 2.91573 2.92910 2.95822 3.00699 3.04956 3.07170 3.12454 3.14326 3.16859 3.18993 -10.29739 -10.29118 -10.29018 -10.28652 -10.28622 -0.89389 -0.83385 -0.74679 -0.66996 -0.65236 -0.55817 -0.52790 -0.49974 -0.49525 -0.47888 -0.44205 -0.43079 -0.41043 -0.40399 -0.40058 0.03164 0.14002 0.16290 0.17035 0.17605 0.19818 0.21700 0.22983 0.23631 0.24324 0.24939 0.25842 0.29826 0.31961 0.32776 0.36714 0.49797 0.50301 0.50961 0.52798 0.53451 0.57855 0.59398 0.63380 0.66676 0.69580 0.70999 0.72544 0.73175 0.74752 0.75185 0.75689 0.76970 0.77236 0.78570 0.79100 0.79261 0.80112 0.80224 0.82035 0.83163 0.92466 0.93285 1.02765 1.09769 1.12122 1.14520 1.22236 1.28835 1.34084 1.43163 1.43495 1.45878 1.47115 1.59879 1.62854 1.65754 1.69888 1.74468 1.78911 1.83756 1.84311 1.85888 1.86589 1.87961 1.88259 1.89865 1.92809 1.93081 1.94991 1.95160 1.97953 1.98928 2.02042 2.05605 2.06835 2.09478 2.15900 2.16535 2.23514 2.29429 2.34949 2.39854 2.41107 2.46062 2.49291 2.50054 2.53976 2.56548 2.60906 2.64650 2.67908 2.71091 2.74309 2.87246 2.92049 2.93399 2.95998 3.01168 3.05093 3.07494 3.12684 3.15054 3.17001 3.19266 2-A. 8.43103520e-02 7.66873644e-02 3.89767111e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2143 0.1949 0.0991 0.3062 -34.9337 -33.9696 -34.4555 -0.3143 -0.1042 -0.3984 -0.4807 0.4833 -0.0026 -0.3143 -0.1042 -0.3984 0.3035 -0.4480 0.1398 -0.4459 2.6804 -0.2689 2.6435 0.5001 0.4524 0.9718 -768.4630 -114.8752 -65.0805 -1.7231 3.2166 1.5710 -1.5575 -0.6108 0.0130 -146.6680 -146.0337 -27.9663 -2.7239 -1.0381 -2.5550 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (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)|(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)|(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)|Beta|Orbitals: (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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -196.8974381 0.754476 0. 0.750014 6.381E-9 2.292E-6 -0.4086284,0.416038,-0.0074096,-0.226016,0.0401581,0.2324885 C01 [X(C5H11)] -0.0948721 -0.0691382 0.0269734 -0.000001643 -0.000004040 0.000003523 0.000004475 0.000005889 -0.000005651 -0.000003955 0.000001262 0.000000223 0.000000245 0.000002116 -0.000000886 0.000003892 -0.000003469 -0.000000198 -0.000001257 0.000002023 0.000001022 0.000001642 0.000000082 0.000000470 -0.000002294 -0.000006171 0.000001377 0.000000379 0.000000152 0.000001886 -0.000001422 0.000001711 0.000000679 0.000000878 -0.000001810 0.000000751 -0.000000031 -0.000001193 -0.000001177 0.000001143 0.000000279 -0.000001490 0.000000081 0.000000160 -0.000000852 -0.000001390 0.000001086 0.000000861 -0.000000741 0.000001922 -0.000000537 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6726,.1659,.5365;1.3906,-.5744,.3897;.185,.3151,.086;-1.126,-.4556,-.0441;-2.3238,.4378,-.3461;2.6793,1.2309,.7856;3.6282,-.3637,.5321;1.1816,-1.1524,1.316;1.4908,-1.3461,-.3968;.375,.8775,-.845;.0857,1.0737,.8831;-1.3093,-1.0182,.8881;-1.0218,-1.2154,-.8383;-3.252,-.1462,-.4347;-2.4735,1.1847,.4497;-2.1824,.9863,-1.2909; Gaussian 16 GINC-N1087 HUILINGS Title Card Required ES64L-G16RevA.03 42 C1[X(C5H11)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6726,.1659,.5365;1.3906,-.5744,.3897;.185,.3151,.086;-1.126,-.4556,-.0441;-2.3238,.4378,-.3461;2.6793,1.2309,.7856;3.6282,-.3637,.5321;1.1816,-1.1524,1.316;1.4908,-1.3461,-.3968;.375,.8775,-.845;.0857,1.0737,.8831;-1.3093,-1.0182,.8881;-1.0218,-1.2154,-.8383;-3.252,-.1462,-.4347;-2.4735,1.1847,.4497;-2.1824,.9863,-1.2909; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940551.1.pod_smp.q/Gau-8298.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 2 6 7 3 8 9 4 10 11 5 12 13 14 15 16 1.4876 1.0937 1.0925 1.5287 1.1117 1.1064 1.5263 1.1042 1.1049 1.5246 1.1041 1.104 1.1002 1.1016 1.1016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 6 1 1 1 3 3 8 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 7 3 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 120.8144 120.8042 117.8785 114.1878 109.7876 109.8317 108.6482 109.6365 104.2758 113.6144 109.1562 109.0881 109.4595 109.3302 105.9043 113.3192 109.1459 109.1303 109.5951 109.5699 105.8043 111.5744 111.1586 111.149 107.6696 107.6732 107.4213 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 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 6 6 6 7 7 7 1 1 1 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 8 9 3 8 9 4 10 11 4 10 11 4 10 11 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 22.0058 -100.2788 145.6207 -166.3016 71.4138 -42.6867 -179.2516 58.2844 -57.0045 -56.3458 -178.8098 65.9012 57.0284 -65.4356 179.2755 179.9668 57.5385 -57.6488 -57.7368 179.8349 64.6476 57.8538 -64.5745 -179.7618 179.9496 -59.8498 59.7509 -57.872 62.3286 -178.0707 57.8096 178.0103 -62.3891 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. 0.00025 0.00210 0.00264 0.00319 0.00638 0.03306 0.03610 0.03863 0.03895 0.03909 0.04164 0.04509 0.04511 0.06995 0.07472 0.07986 0.09601 0.09998 0.11003 0.11604 0.12172 0.13448 0.13558 0.15852 0.16459 0.19615 0.23110 0.29599 0.30487 0.30784 0.32002 0.32637 0.33055 0.33217 0.33530 0.33890 0.34105 0.34280 0.34580 0.34855 0.36384 0.36692 Angle between quadratic step and forces= 81.49 degrees. 1 2 0.00038210 0.00000024 0.00000023 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.81123 2.06683 2.06455 2.88879 2.10082 2.09083 2.88423 2.08666 2.08794 2.88103 2.08644 2.08632 2.07903 2.08179 2.08173 2.10861 2.10843 2.05737 1.99295 1.91616 1.91692 1.89627 1.91352 1.81996 1.98295 1.90513 1.90395 1.91043 1.90817 1.84838 1.97779 1.90495 1.90468 1.91280 1.91236 1.84663 1.94734 1.94008 1.93992 1.87919 1.87925 1.87486 0.38407 -1.75020 2.54156 -2.90251 1.24641 -0.74502 -3.12853 1.01726 -0.99492 -0.98342 -3.12082 1.15019 0.99533 -1.14207 3.12895 3.14101 1.00424 -1.00616 -1.00770 3.13871 1.12831 1.00974 -1.12704 -3.13743 3.14071 -1.04458 1.04285 -1.01006 1.08784 -3.10792 1.00897 3.10687 -1.08889 -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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00000 0.00002 0.00002 0.00002 -0.00000 0.00003 -0.00000 -0.00008 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00169 -0.00176 -0.00168 -0.00113 -0.00120 -0.00112 0.00010 0.00010 0.00009 0.00017 0.00017 0.00016 0.00009 0.00009 0.00008 0.00009 0.00009 0.00010 0.00011 0.00011 0.00012 0.00012 0.00011 0.00012 0.00010 0.00009 0.00010 0.00009 0.00009 0.00009 0.00009 0.00008 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00000 0.00002 0.00002 0.00002 -0.00000 0.00003 -0.00000 -0.00008 -0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00169 -0.00176 -0.00168 -0.00113 -0.00120 -0.00112 0.00010 0.00010 0.00009 0.00017 0.00017 0.00016 0.00009 0.00009 0.00008 0.00009 0.00009 0.00010 0.00011 0.00011 0.00012 0.00012 0.00011 0.00012 0.00010 0.00009 0.00010 0.00009 0.00009 0.00009 0.00009 0.00008 0.00009 2.81122 2.06683 2.06456 2.88878 2.10083 2.09086 2.88422 2.08667 2.08794 2.88102 2.08644 2.08632 2.07903 2.08179 2.08173 2.10866 2.10843 2.05739 1.99298 1.91618 1.91692 1.89630 1.91351 1.81988 1.98294 1.90515 1.90393 1.91043 1.90818 1.84838 1.97780 1.90495 1.90468 1.91279 1.91236 1.84663 1.94734 1.94009 1.93993 1.87918 1.87925 1.87485 0.38239 -1.75196 2.53988 -2.90364 1.24520 -0.74614 -3.12843 1.01735 -0.99482 -0.98325 -3.12065 1.15036 0.99543 -1.14198 3.12903 3.14111 1.00433 -1.00606 -1.00759 3.13882 1.12843 1.00985 -1.12692 -3.13731 3.14081 -1.04449 1.04294 -1.00996 1.08793 -3.10783 1.00906 3.10695 -1.08881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002219 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.682999e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 130 A 125 A 125 202 130 21 20 176.2367920245 16 16 16 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 -0.0077892696 0.000000 1.487637 0.000000 2.532483 1.528680 0.000000 3.892652 2.556484 1.526271 0.000000 5.081102 3.919604 2.548739 1.524576 0.000000 1.093721 2.253051 2.747658 4.244124 5.190466 0.000000 1.092514 2.251947 3.537682 4.789828 6.069617 1.872775 0.000000 2.137453 1.111707 2.158605 2.767728 4.192807 2.864308 2.687431 0.000000 2.134019 1.106422 2.167442 2.786575 4.211498 3.074339 2.529111 1.751195 0.000000 2.773813 2.159621 1.104214 2.161410 2.779582 2.844927 3.744351 3.072658 2.527967 0.000000 2.763364 2.159247 1.104893 2.160256 2.778736 2.600129 3.839033 2.518689 3.077005 1.763161 0.000000 4.169138 2.781230 2.157291 1.104097 2.161576 4.580152 4.993412 2.530998 3.098245 3.071542 2.514399 0.000000 4.176905 2.781813 2.157042 1.104031 2.161204 4.724296 4.921923 3.082171 2.554416 2.516192 3.070778 1.761218 0.000000 6.011794 4.734651 3.506673 2.183630 1.100177 6.210106 6.951167 4.871778 4.892383 3.790969 3.790143 2.506794 2.505983 0.000000 5.246697 4.246112 2.820659 2.179536 1.101633 5.163889 6.295601 4.424073 4.778860 3.143979 2.598020 2.529901 3.086600 1.777563 0.000000 5.251997 4.245771 2.819737 2.179393 1.101602 5.292203 6.237661 4.763040 4.442104 2.598239 3.142979 3.086790 2.529726 1.777579 1.775893 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.5932,-.3397,-.0185;-1.3528,.4809,.0159;-.0607,-.3349,-.027;1.2034,.5186,.0272;2.4878,-.3017,-.0152;-2.5784,-1.3906,.2842;-3.5638,.1215,-.2159;-1.3444,1.1121,.931;-1.3609,1.2086,-.8174;-.0506,-.9495,-.9443;-.0562,-1.0492,.816;1.1865,1.1329,.9445;1.1934,1.2338,-.8138;3.3798,.3411,.0245;2.5413,-1.0008,.8345;2.5472,-.8996,-.9385; 18.2301967 2.0108044 1.8984668 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -196.897438070450 -196.897438070 1 0.7545 1.943122593231e+02 -8.062104412823e+02 2.387717411339e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447172 LenY= 2147429831 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. Fock matrices will be formed incrementally for 20 cycles. 0.7545 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4769 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=131674577. 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= 7875 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.40D-15 1.96D-09 XBig12= 3.80D+01 1.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.40D-15 1.96D-09 XBig12= 1.52D+00 1.80D-01. 48 vectors produced by pass 2 Test12= 8.40D-15 1.96D-09 XBig12= 2.72D-02 3.36D-02. 48 vectors produced by pass 3 Test12= 8.40D-15 1.96D-09 XBig12= 2.53D-04 4.38D-03. 48 vectors produced by pass 4 Test12= 8.40D-15 1.96D-09 XBig12= 1.87D-06 2.55D-04. 48 vectors produced by pass 5 Test12= 8.40D-15 1.96D-09 XBig12= 1.43D-08 1.63D-05. 40 vectors produced by pass 6 Test12= 8.40D-15 1.96D-09 XBig12= 7.89D-11 1.15D-06. 11 vectors produced by pass 7 Test12= 8.40D-15 1.96D-09 XBig12= 4.91D-13 7.59D-08. 3 vectors produced by pass 8 Test12= 8.40D-15 1.96D-09 XBig12= 3.18D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.040 0.727 52.974 0.577 -0.710 46.873 56.597 0.879 56.440 0.627 -0.716 52.471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H H H H H H H H H H H 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 0.19902 -0.04169 0.00966 -0.00149 -0.00013 -0.01368 -0.01369 0.02716 0.01271 -0.00035 -0.00031 0.00021 0.00017 0.00003 0.00001 0.00007 223.73669 -46.86316 10.85451 -1.67132 -0.14157 -61.14988 -61.21269 121.38552 56.82474 -1.56659 -1.37809 0.94240 0.77555 0.14761 0.05174 0.29881 79.83481 -16.72194 3.87316 -0.59637 -0.05052 -21.81980 -21.84221 43.31337 20.27648 -0.55900 -0.49174 0.33627 0.27674 0.05267 0.01846 0.10662 74.63053 -15.63187 3.62067 -0.55749 -0.04722 -20.39741 -20.41836 40.48985 18.95469 -0.52256 -0.45968 0.31435 0.25870 0.04924 0.01726 0.09967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.516230 0.002262 0.017092 0.003244 0.002127 -0.072012 0.044651 0.001398 -0.000194 0.010020 0.007976 0.003640 0.003087 0.001376 0.001818 0.001865 -0.451670 -0.008858 -0.008654 -0.002705 -0.001115 0.069385 -0.041409 0.002755 0.006926 -0.004992 -0.004209 -0.001820 -0.001300 -0.000693 -0.000903 -0.000944 0.967900 0.006596 -0.008438 -0.000539 -0.001011 0.002627 -0.003242 -0.004152 -0.006733 -0.005029 -0.003767 -0.001821 -0.001787 -0.000683 -0.000914 -0.000921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.053026 0.010698 -0.004182 0.001050 0.000044 -0.005570 -0.058739 0.011020 0.011648 -0.003819 -0.004359 0.001452 0.001897 0.000155 -0.000488 -0.000407 -0.203407 0.000288 0.005550 0.001384 0.000068 -0.007835 0.016226 0.004189 -0.004790 -0.004312 0.004363 0.000906 -0.001081 0.000009 0.000487 -0.000485 0.364118 0.005963 -0.001339 0.001252 0.000047 -0.022659 0.003558 0.008994 -0.006817 0.001978 -0.001359 0.000650 -0.000442 0.000013 -0.000054 0.000098 0.8559 0.517 -0.0094 -0.5005 0.8236 -0.2668 -0.1303 0.2331 0.9637 -0.546 -0.5374 1.0835 -73.273 -72.117 145.39 -26.146 -25.733 51.879 -24.441 -24.056 48.497 1 C 13 -0.4826 0.8493 -0.2138 -0.6449 -0.1794 0.7429 0.5927 0.4964 0.6343 -0.0164 0.0049 0.0115 -2.206 0.658 1.548 -0.787 0.235 0.552 -0.736 0.22 0.516 2 C 13 -0.0708 0.5999 0.797 0.2467 0.7847 -0.5687 0.9665 -0.1564 0.2036 -0.0099 -0.009 0.0189 -1.334 -1.208 2.541 -0.476 -0.431 0.907 -0.445 -0.403 0.848 3 C 13 -0.0666 0.921 -0.3838 -0.3906 0.3299 0.8594 0.9181 0.2072 0.3378 -0.0033 -7.0E-4 0.004 -0.443 -0.092 0.535 -0.158 -0.033 0.191 -0.148 -0.031 0.179 4 C 13 -0.005 0.9334 -0.3587 -0.0255 0.3585 0.9332 0.9997 0.0138 0.022 -0.0011 -0.001 0.0021 -0.152 -0.134 0.286 -0.054 -0.048 0.102 -0.051 -0.045 0.095 5 C 13 0.9912 0.0577 0.1195 -0.1311 0.2865 0.9491 -0.0205 0.9563 -0.2915 -0.0733 -0.0031 0.0764 -39.099 -1.67 40.769 -13.952 -0.596 14.547 -13.042 -0.557 13.599 6 H 1 0.4588 0.8755 -0.1518 -0.0744 0.2081 0.9753 0.8854 -0.4361 0.1606 -0.0728 -0.0037 0.0765 -38.846 -1.985 40.832 -13.861 -0.708 14.57 -12.958 -0.662 13.62 7 H 1 -0.3844 0.6858 -0.618 0.7103 -0.2079 -0.6725 0.5897 0.6975 0.4072 -0.0115 -0.0058 0.0173 -6.151 -3.092 9.243 -2.195 -1.103 3.298 -2.052 -1.031 3.083 8 H 1 -0.0228 0.3959 0.918 0.8264 -0.5092 0.2402 0.5625 0.7642 -0.3156 -0.0096 -0.0088 0.0183 -5.097 -4.675 9.772 -1.819 -1.668 3.487 -1.7 -1.559 3.26 9 H 1 0.0431 -0.6575 0.7522 0.3509 0.7149 0.6048 0.9354 -0.2379 -0.2615 -0.007 -0.0052 0.0122 -3.737 -2.77 6.508 -1.334 -0.989 2.322 -1.247 -0.924 2.171 10 H 1 0.3293 0.9403 -0.0861 -0.2563 0.1767 0.9503 0.9088 -0.2909 0.2992 -0.0056 -0.0052 0.0108 -2.994 -2.772 5.766 -1.068 -0.989 2.057 -0.999 -0.925 1.923 11 H 1 -0.0939 0.7818 -0.6165 -0.2872 0.5716 0.7686 0.9533 0.2492 0.1708 -0.0025 -0.0017 0.0042 -1.337 -0.894 2.232 -0.477 -0.319 0.796 -0.446 -0.298 0.744 12 H 1 -0.078 0.6447 0.7604 -0.3879 0.683 -0.6189 0.9184 0.3433 -0.1968 -0.0021 -0.002 0.004 -1.094 -1.055 2.149 -0.391 -0.376 0.767 -0.365 -0.352 0.717 13 H 1 -0.0656 0.9092 -0.4111 -0.0351 0.4097 0.9116 0.9972 0.0742 0.005 -7.0E-4 -7.0E-4 0.0014 -0.379 -0.361 0.74 -0.135 -0.129 0.264 -0.126 -0.121 0.247 14 H 1 -0.2349 -0.623 0.7461 0.0211 0.7642 0.6447 0.9718 -0.1671 0.1663 -0.001 -0.001 0.002 -0.546 -0.513 1.059 -0.195 -0.183 0.378 -0.182 -0.171 0.353 15 H 1 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT687.300S Tue Apr 23 17:10:37 2024 -10.29810 -10.29656 -10.29118 -10.29035 -10.28652 -0.89748 -0.84301 -0.76013 -0.67995 -0.66278 -0.56099 -0.53299 -0.50666 -0.50041 -0.48430 -0.44764 -0.43668 -0.41165 -0.40667 -0.40199 -0.28043 0.14013 0.16216 0.16865 0.17411 0.19223 0.21511 0.22927 0.23510 0.24232 0.24714 0.25620 0.29554 0.31955 0.32689 0.36115 0.49696 0.50210 0.50912 0.52368 0.53280 0.56625 0.59081 0.59494 0.65124 0.68377 0.70581 0.72237 0.72583 0.74634 0.74702 0.75408 0.76881 0.77076 0.77849 0.79035 0.79104 0.79764 0.80104 0.81791 0.82913 0.92224 0.92851 1.02458 1.09700 1.12080 1.14168 1.21725 1.27759 1.32349 1.42994 1.43393 1.45821 1.46987 1.59086 1.62852 1.64635 1.69800 1.73951 1.78582 1.83528 1.84158 1.85807 1.86346 1.87354 1.88086 1.89450 1.91818 1.92822 1.93106 1.94643 1.97313 1.98582 2.01480 2.05115 2.06478 2.08713 2.15243 2.16039 2.22298 2.27971 2.31041 2.39405 2.40903 2.44853 2.49207 2.49896 2.53678 2.56344 2.60216 2.64416 2.67757 2.70752 2.73543 2.86517 2.91573 2.92910 2.95822 3.00699 3.04956 3.07170 3.12454 3.14326 3.16859 3.18993 -10.29739 -10.29118 -10.29018 -10.28652 -10.28622 -0.89389 -0.83385 -0.74679 -0.66996 -0.65236 -0.55817 -0.52790 -0.49974 -0.49525 -0.47888 -0.44205 -0.43079 -0.41043 -0.40399 -0.40058 0.03164 0.14002 0.16290 0.17035 0.17605 0.19818 0.21700 0.22983 0.23631 0.24324 0.24939 0.25842 0.29826 0.31961 0.32776 0.36714 0.49797 0.50301 0.50961 0.52798 0.53451 0.57855 0.59398 0.63380 0.66676 0.69580 0.70999 0.72544 0.73175 0.74751 0.75185 0.75689 0.76970 0.77236 0.78570 0.79100 0.79261 0.80112 0.80224 0.82035 0.83163 0.92466 0.93285 1.02765 1.09769 1.12122 1.14520 1.22236 1.28835 1.34084 1.43163 1.43495 1.45878 1.47115 1.59879 1.62854 1.65754 1.69888 1.74468 1.78911 1.83756 1.84311 1.85888 1.86589 1.87961 1.88259 1.89865 1.92809 1.93081 1.94991 1.95160 1.97953 1.98928 2.02042 2.05605 2.06835 2.09478 2.15900 2.16535 2.23514 2.29429 2.34949 2.39854 2.41107 2.46062 2.49291 2.50054 2.53976 2.56548 2.60906 2.64650 2.67908 2.71091 2.74309 2.87246 2.92049 2.93399 2.95998 3.01168 3.05093 3.07494 3.12684 3.15054 3.17001 3.19266 2-A. 8.43103349e-02 7.66872176e-02 3.89768077e-02 6.50400875e+01 7.27113188e-01 5.29741820e+01 5.77440557e-01 -7.10285465e-01 4.68725848e+01 -19.3292 -8.0457 -0.0007 -0.0006 0.0002 2.7950 77.0318 118.4274 127.7042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 76.9609 118.4267 127.6920 185.3437 254.9499 401.3643 412.5731 453.8715 734.2548 778.9005 871.6780 919.9782 947.8275 1047.4090 1081.1354 1097.5815 1111.9066 1166.3266 1226.3825 1278.2851 1301.9679 1325.7549 1364.9200 1408.7995 1425.9472 1447.4666 1454.6223 1474.1361 1480.2139 1480.6201 1490.6477 2965.7600 3036.1334 3040.0053 3044.1143 3045.9380 3080.4541 3099.9322 3137.3218 3146.1396 3156.2300 3273.3983 1.0682 2.3872 1.5809 2.5440 1.1235 2.0637 3.1800 1.3599 1.0953 1.1883 1.4739 1.3632 1.5746 2.0287 1.5529 1.7670 2.0575 2.3926 1.4770 1.3284 1.1815 1.0671 1.4358 1.3157 1.6368 1.1306 1.2756 1.0642 1.0874 1.0381 1.0947 1.0705 1.0646 1.0830 1.0635 1.0399 1.1032 1.1058 1.1040 1.1038 1.0526 1.1193 0.0037 0.0197 0.0152 0.0515 0.0430 0.1959 0.3189 0.1651 0.3479 0.4248 0.6598 0.6798 0.8335 1.3113 1.0694 1.2542 1.4988 1.9176 1.3089 1.2789 1.1800 1.1051 1.5761 1.5386 1.9609 1.3957 1.5902 1.3625 1.4038 1.3408 1.4332 5.5477 5.7819 5.8968 5.8065 5.6844 6.1680 6.2610 6.4024 6.4371 6.1780 7.0663 0.4967 0.0081 0.3266 0.0796 0.0015 4.3398 1.8972 41.2525 2.2279 1.9669 0.4730 1.3750 1.5389 0.8171 0.2645 0.4944 1.6458 0.2455 0.1726 1.9472 0.4255 0.1524 0.2472 1.4724 1.5670 3.7605 0.9787 0.3576 0.5907 7.7287 5.7546 26.7428 3.3101 8.5106 76.1346 19.7656 0.5744 46.4389 40.0469 27.0943 14.0463 8.7056 0.00 -0.00 0.02 -0.00 0.00 -0.03 0.00 -0.00 -0.02 -0.00 -0.00 0.05 0.00 0.00 -0.03 -0.11 0.20 0.74 0.06 -0.11 -0.53 0.02 0.00 -0.03 -0.02 -0.02 -0.04 0.03 0.04 -0.05 -0.02 -0.04 -0.06 -0.00 -0.09 0.11 -0.00 0.08 0.12 -0.00 0.00 0.05 -0.00 -0.09 -0.11 0.01 0.11 -0.09 -0.00 0.01 -0.15 0.00 -0.00 0.01 -0.00 -0.02 0.26 -0.00 -0.00 0.07 0.00 0.01 -0.17 -0.05 -0.00 -0.19 0.03 0.02 -0.31 -0.14 0.07 -0.04 0.15 -0.07 -0.05 0.02 -0.22 0.40 -0.02 0.17 0.42 0.14 0.00 0.07 -0.15 -0.01 0.07 0.00 0.02 -0.30 0.16 -0.02 -0.20 -0.15 0.04 -0.20 0.00 0.00 -0.10 -0.00 -0.01 0.17 0.00 -0.00 -0.00 0.00 0.01 -0.11 0.00 -0.00 0.04 -0.10 0.07 0.13 0.06 -0.02 -0.44 -0.02 -0.26 0.34 0.03 0.21 0.36 -0.09 0.03 -0.02 0.09 -0.03 -0.03 -0.01 0.15 -0.21 0.01 -0.13 -0.23 0.00 0.01 -0.16 0.04 0.21 0.21 -0.03 -0.23 0.18 0.10 -0.17 -0.01 -0.06 0.09 0.01 0.00 0.20 0.01 0.06 0.10 0.01 -0.10 -0.16 -0.01 0.34 -0.16 0.00 0.00 -0.41 -0.08 -0.17 0.08 0.01 -0.17 0.07 -0.00 0.01 0.18 0.02 0.00 0.19 0.01 0.16 0.09 0.01 0.16 0.09 0.00 0.05 -0.37 -0.02 -0.25 -0.18 -0.02 -0.26 -0.18 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 -0.00 0.04 0.00 0.00 -0.09 -0.00 -0.00 0.02 -0.01 -0.00 -0.02 0.01 -0.00 -0.05 -0.01 -0.02 0.05 0.01 0.02 0.05 -0.05 -0.09 0.10 0.04 0.08 0.11 -0.00 0.10 -0.15 0.00 -0.08 -0.16 -0.00 -0.03 0.58 -0.31 -0.34 -0.24 0.31 0.36 -0.20 -0.06 0.03 -0.04 0.06 -0.16 -0.01 0.13 -0.01 0.01 0.01 0.16 0.01 -0.13 -0.03 -0.00 -0.35 0.10 0.22 0.02 0.36 0.31 0.04 -0.18 0.01 0.10 -0.11 0.03 0.27 -0.01 0.01 0.26 -0.00 0.01 0.02 0.15 0.01 0.01 0.14 -0.01 0.04 -0.26 -0.01 -0.31 -0.05 -0.01 -0.31 -0.05 -0.00 0.25 0.04 0.04 0.18 0.05 0.01 -0.01 -0.12 -0.01 -0.18 -0.00 -0.00 -0.22 0.04 0.00 0.39 -0.01 -0.16 0.22 -0.13 -0.24 0.30 0.07 -0.01 0.25 0.02 -0.02 -0.03 -0.10 -0.02 -0.03 -0.11 -0.00 -0.27 -0.02 0.01 -0.27 -0.01 0.00 -0.19 0.00 -0.00 -0.26 0.04 0.00 -0.26 0.03 0.01 0.08 -0.04 -0.13 0.00 0.05 -0.01 -0.04 -0.00 0.01 -0.03 -0.04 0.00 0.00 0.01 -0.00 0.12 0.16 0.56 -0.05 0.07 0.72 -0.08 -0.08 0.09 0.05 0.15 0.08 -0.07 -0.03 0.03 -0.09 0.02 0.04 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 -0.04 0.07 0.00 0.05 0.01 -0.00 0.04 0.02 -0.01 0.01 -0.01 -0.03 0.00 -0.00 0.05 -0.01 0.01 0.05 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.07 0.00 0.03 0.04 0.07 0.03 -0.11 0.30 -0.16 0.08 -0.27 -0.19 -0.04 0.43 -0.23 0.01 -0.38 -0.28 0.05 0.29 -0.17 -0.05 -0.28 -0.20 -0.01 0.01 -0.03 0.08 -0.08 -0.07 -0.06 0.09 -0.06 -0.02 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.02 -0.01 0.00 0.00 0.08 0.00 -0.00 0.02 0.12 0.00 -0.03 -0.07 -0.12 -0.02 0.07 -0.31 0.14 -0.03 0.29 0.17 0.22 -0.06 0.02 -0.17 0.02 0.02 -0.07 0.40 -0.19 0.07 -0.36 -0.23 0.02 -0.01 -0.14 0.22 -0.19 -0.14 -0.25 0.20 -0.12 0.09 -0.04 0.02 0.03 -0.06 0.01 -0.02 0.13 -0.04 -0.03 -0.07 0.01 -0.05 -0.02 0.02 -0.42 -0.07 -0.06 0.33 0.44 -0.06 -0.01 -0.03 -0.01 -0.23 -0.08 -0.01 -0.04 -0.04 0.08 -0.05 0.28 0.08 -0.05 -0.01 -0.03 0.20 -0.10 -0.02 -0.25 0.26 -0.07 0.29 -0.07 -0.04 0.03 0.13 -0.07 -0.01 0.01 0.04 0.01 -0.02 -0.09 0.04 0.06 0.08 -0.01 -0.05 0.00 -0.07 -0.02 -0.06 0.04 -0.00 -0.02 -0.02 -0.02 -0.02 -0.08 -0.26 0.08 0.08 0.20 0.11 0.27 0.28 -0.07 -0.08 -0.15 -0.11 0.39 -0.04 -0.00 -0.19 -0.07 -0.01 -0.27 0.25 0.18 -0.11 0.22 0.14 0.39 -0.16 0.07 -0.10 0.01 -0.04 0.01 0.04 0.06 0.12 0.01 -0.03 0.02 -0.07 -0.02 -0.12 -0.01 0.03 0.21 0.03 0.05 -0.27 -0.31 0.05 0.06 0.19 -0.05 0.14 -0.09 -0.06 0.08 -0.08 0.03 0.40 0.09 0.04 -0.03 -0.12 0.01 0.32 -0.03 0.01 -0.36 0.33 -0.08 0.26 -0.04 -0.03 -0.02 0.17 -0.08 -0.03 -0.09 -0.02 -0.01 0.15 0.03 0.10 -0.06 -0.03 0.11 -0.12 0.03 -0.07 0.12 -0.02 -0.37 -0.10 -0.02 0.06 0.13 0.01 0.16 0.19 -0.00 -0.42 0.08 -0.02 0.17 -0.13 0.02 -0.27 -0.00 0.02 0.15 -0.03 -0.03 -0.13 -0.22 -0.05 0.08 -0.10 0.06 -0.43 0.15 0.02 -0.23 -0.01 0.06 -0.04 -0.02 -0.05 0.03 0.03 0.07 0.02 0.02 -0.05 -0.12 0.06 0.06 0.06 -0.09 -0.04 -0.04 -0.01 0.02 -0.09 -0.09 0.04 0.56 0.19 -0.05 -0.22 -0.11 -0.05 0.40 -0.08 0.03 -0.08 0.15 0.06 -0.03 0.19 -0.03 -0.32 -0.06 -0.05 -0.03 0.03 0.08 0.12 0.02 0.05 0.34 -0.16 0.02 -0.02 -0.03 0.03 -0.00 0.08 -0.04 0.16 0.05 0.04 -0.14 -0.06 -0.04 0.07 -0.02 0.02 -0.16 -0.05 -0.02 0.04 0.08 -0.02 -0.44 -0.02 0.03 0.02 0.19 0.05 0.09 0.14 -0.02 0.34 -0.01 -0.02 -0.53 -0.15 0.01 -0.37 -0.00 0.02 0.16 -0.14 -0.05 0.04 -0.12 -0.06 -0.07 -0.02 0.00 -0.14 -0.13 0.01 0.21 0.04 -0.03 -0.07 0.09 0.02 -0.00 -0.01 -0.02 0.02 0.02 0.01 -0.34 -0.15 0.00 -0.15 -0.13 0.02 0.34 -0.07 0.04 0.64 0.09 0.01 -0.31 0.14 -0.01 -0.20 0.07 -0.00 -0.05 -0.04 0.00 0.02 0.04 0.02 0.07 -0.06 -0.02 -0.03 -0.03 -0.02 -0.09 0.02 0.00 -0.01 0.10 -0.03 0.01 -0.18 0.04 0.00 0.19 -0.03 -0.02 -0.17 0.02 0.04 0.10 -0.01 0.44 0.13 0.04 -0.15 -0.19 0.01 0.16 -0.03 -0.06 -0.06 -0.25 -0.02 0.04 0.10 0.04 -0.06 0.26 0.03 -0.11 -0.09 -0.04 -0.18 -0.23 -0.02 0.25 -0.21 0.03 -0.36 0.04 -0.04 -0.26 -0.06 0.07 0.01 0.01 -0.02 -0.02 -0.01 -0.03 -0.01 0.01 0.10 -0.00 -0.01 -0.14 0.00 0.00 0.11 0.02 0.01 0.00 -0.01 -0.01 0.01 0.49 -0.05 0.00 -0.34 0.04 0.02 0.22 0.22 -0.04 -0.12 -0.19 -0.07 0.17 -0.29 0.05 -0.14 0.25 0.09 0.03 -0.01 -0.21 0.18 -0.22 -0.10 -0.23 0.22 -0.06 0.03 -0.03 0.01 -0.09 0.04 -0.02 -0.09 0.00 0.01 -0.06 -0.05 0.02 0.02 0.05 -0.02 -0.07 -0.03 -0.01 0.12 0.15 -0.01 0.31 -0.02 0.02 0.31 0.06 0.00 0.38 0.02 0.00 0.59 -0.01 -0.00 0.17 0.00 -0.02 0.37 -0.06 -0.00 0.15 -0.12 0.04 -0.11 0.00 -0.04 -0.04 -0.09 0.06 0.00 -0.01 0.01 -0.00 0.01 0.06 -0.02 0.00 -0.08 -0.02 -0.01 -0.04 0.00 0.01 0.06 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.40 0.09 -0.00 0.41 -0.09 -0.03 0.46 -0.15 0.02 -0.24 0.14 0.04 0.43 -0.06 0.00 -0.27 0.05 0.01 0.04 -0.02 -0.12 0.07 -0.13 -0.06 -0.09 0.10 -0.01 0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 -0.00 0.04 -0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.10 0.05 -0.00 0.08 -0.05 -0.01 0.47 0.08 -0.01 -0.47 -0.08 -0.02 -0.49 -0.08 0.01 0.50 0.08 0.02 0.00 -0.00 0.02 -0.07 0.06 0.01 0.07 -0.07 0.01 0.02 -0.02 0.01 -0.14 -0.01 0.00 0.01 0.03 -0.01 0.12 0.00 -0.00 0.01 -0.05 -0.00 0.08 -0.01 0.01 0.15 0.21 -0.02 0.33 0.03 -0.02 0.48 0.03 0.02 0.01 -0.05 0.04 -0.05 -0.02 -0.04 -0.41 0.00 -0.01 -0.44 0.01 0.00 -0.20 0.22 0.01 -0.11 0.11 0.13 -0.11 0.14 -0.12 -0.00 -0.01 0.00 -0.07 -0.02 -0.00 0.07 0.01 -0.00 0.01 0.00 -0.00 -0.11 0.07 0.00 0.12 -0.00 0.02 0.09 0.15 -0.02 0.17 0.07 -0.05 0.21 0.06 0.06 -0.19 0.01 -0.00 -0.21 0.01 0.00 -0.01 -0.07 0.04 -0.01 -0.06 -0.05 0.26 -0.42 -0.03 0.44 -0.13 -0.18 0.45 -0.15 0.17 -0.00 -0.01 0.00 -0.08 -0.03 -0.00 0.15 -0.01 -0.00 -0.14 0.02 0.00 0.09 -0.02 -0.00 0.11 -0.01 0.02 0.08 0.14 -0.02 0.15 0.20 -0.14 0.20 0.18 0.16 -0.36 0.00 -0.02 -0.38 0.01 0.02 0.36 -0.00 0.02 0.35 0.00 -0.02 -0.10 0.23 0.01 -0.26 -0.04 -0.00 -0.26 -0.04 -0.01 -0.01 -0.01 -0.00 0.05 -0.07 -0.01 -0.05 0.00 0.00 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.00 0.02 -0.00 0.00 -0.01 -0.08 0.54 -0.40 -0.08 0.50 0.47 0.11 -0.05 0.04 0.12 -0.05 -0.04 -0.05 -0.04 0.03 -0.05 -0.04 -0.03 0.02 -0.03 -0.00 0.02 0.05 0.04 0.02 0.05 -0.03 -0.11 -0.07 -0.00 0.07 0.03 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.69 -0.03 0.08 0.24 0.60 -0.13 -0.07 -0.04 0.05 -0.15 -0.05 -0.06 0.05 0.04 -0.03 0.05 0.02 0.04 0.00 0.03 -0.02 0.02 0.03 0.02 -0.01 0.02 0.00 -0.02 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 0.00 0.01 -0.05 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.01 0.02 0.02 -0.01 -0.32 0.23 -0.01 -0.29 -0.26 -0.02 0.42 -0.30 -0.03 0.38 0.35 -0.06 0.09 0.01 0.00 -0.20 -0.18 -0.01 -0.22 0.15 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.07 -0.00 0.04 -0.01 -0.00 0.01 0.03 -0.00 -0.03 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.06 -0.05 0.01 0.06 0.06 0.03 0.40 -0.30 0.02 0.37 0.34 -0.08 0.12 -0.09 -0.09 0.12 0.10 -0.14 0.20 0.10 0.02 -0.29 -0.26 -0.11 -0.35 0.23 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.05 0.03 -0.04 -0.05 -0.05 0.05 -0.06 0.02 -0.03 0.01 -0.02 0.01 -0.06 0.69 0.48 0.17 0.08 -0.47 -0.10 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.02 -0.03 -0.00 -0.02 -0.07 -0.00 -0.02 -0.03 -0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.03 -0.02 0.02 0.03 0.03 -0.03 0.22 -0.16 -0.03 0.20 0.18 0.05 0.35 -0.27 0.05 0.31 0.31 0.14 -0.24 -0.00 0.08 0.33 0.28 0.06 0.35 -0.23 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.54 0.81 -0.00 0.13 -0.19 -0.00 -0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -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 -0.01 0.02 -0.00 0.06 -0.01 -0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.04 -0.05 -0.00 0.19 -0.22 0.01 -0.28 -0.45 0.00 -0.44 0.54 -0.00 0.12 0.19 -0.00 0.16 -0.19 -0.06 -0.05 -0.00 -0.00 0.05 -0.06 -0.00 0.04 0.06 0.00 -0.00 0.00 -0.00 0.04 -0.06 0.00 0.01 0.01 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.12 0.14 0.01 -0.55 0.63 -0.00 -0.10 -0.15 0.00 0.00 0.00 -0.00 0.18 0.28 -0.00 0.20 -0.25 -0.05 -0.04 -0.00 -0.00 0.03 -0.03 -0.00 0.02 0.03 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.00 -0.03 -0.00 0.00 -0.05 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.00 0.23 -0.27 -0.00 0.18 0.28 -0.00 0.20 -0.24 -0.01 0.30 0.47 -0.00 0.35 -0.43 -0.12 -0.09 -0.01 -0.00 0.07 -0.08 -0.00 0.06 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.01 0.01 0.00 0.02 -0.02 0.00 -0.09 -0.14 0.00 -0.11 0.14 -0.39 -0.29 -0.02 -0.02 0.37 -0.46 -0.02 0.31 0.50 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.06 -0.00 -0.00 0.07 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.04 0.00 -0.07 0.08 -0.01 0.29 0.43 0.00 -0.28 0.32 0.01 -0.28 -0.42 -0.01 0.33 -0.38 -0.00 -0.00 -0.00 0.00 -0.05 0.06 -0.00 0.05 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.06 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.04 0.00 -0.07 0.07 -0.00 0.30 0.45 0.00 -0.30 0.36 -0.00 0.26 0.39 0.00 -0.30 0.35 -0.00 -0.00 0.01 -0.00 0.09 -0.11 0.00 -0.08 -0.12 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.03 0.04 -0.00 -0.03 0.03 -0.00 0.09 0.13 0.00 -0.10 0.12 -0.01 -0.01 -0.02 0.03 -0.44 0.53 -0.03 0.37 0.57 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.08 -0.01 -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 0.00 -0.00 -0.00 0.02 0.04 -0.00 0.03 -0.03 0.69 0.50 0.03 -0.02 0.21 -0.28 -0.03 0.19 0.32 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.71 -0.20 0.59 -0.29 0.13 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 0.08 -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 0.01 -0.64 0.18 0.65 -0.31 0.13 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 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 0.00 -0.00 0.00 0.00 0.00 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 71.08608 98.99735 897.52202 950.63089 0.99999 -0.00333 -5.1E-4 0.00333 0.99986 -0.01667 5.7E-4 0.01667 0.99986 asymmetric 1 0.87491 0.09650 0.09111 18.23020 2.01080 1.89847 382645.7 110.73 170.39 183.72 266.67 366.82 577.47 593.60 653.02 1056.43 1120.66 1254.15 1323.64 1363.71 1506.99 1555.51 1579.17 1599.79 1678.08 1764.49 1839.17 1873.24 1907.47 1963.82 2026.95 2051.62 2082.58 2092.88 2120.95 2129.70 2130.28 2144.71 4267.07 4368.32 4373.89 4379.80 4382.43 4432.09 4460.11 4513.91 4526.59 4541.11 4709.69 0.145742 0.153236 0.154180 0.114184 -196.751696 -196.744202 -196.743258 -196.783254 96.157 25.417 84.180 0.000 0.000 1.377 0.889 2.981 38.701 0.889 2.981 25.938 94.380 19.456 18.164 1 0.599 1.965 3.967 2 0.609 1.934 3.126 3 0.611 1.926 2.981 4 0.631 1.860 2.274 5 0.665 1.754 1.696 6 0.767 1.467 0.958 7 0.776 1.443 0.918 8 0.812 1.352 0.784 0.301412e-52 -52.520839 -120.933701 0.327942e+15 14.515797 33.423857 0.614914e-65 -65.211186 -150.154304 1 0.267718e+01 0.427678 0.984765 2 0.172623e+01 0.237098 0.545938 3 0.159745e+01 0.203428 0.468411 4 0.108164e+01 0.034083 0.078479 5 0.763719e+00 -0.117067 -0.269556 6 0.443632e+00 -0.352977 -0.812761 7 0.427999e+00 -0.368558 -0.848635 8 0.376642e+00 -0.424071 -0.976460 0.669037e+02 1.825450 4.203255 1 0.322347e+01 0.508324 1.170459 2 0.229718e+01 0.361195 0.831682 3 0.217388e+01 0.337235 0.776512 4 0.169161e+01 0.228301 0.525683 5 0.141283e+01 0.150091 0.345598 6 0.116844e+01 0.067606 0.155668 7 0.115817e+01 0.063771 0.146838 8 0.112599e+01 0.051533 0.118660 0.200000e+01 0.301030 0.693147 0.235576e+08 7.372131 16.974958 0.104037e+06 5.017186 11.552497 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2143 0.1949 0.0991 0.3062 -34.9337 -33.9696 -34.4555 -0.3143 -0.1042 -0.3984 -0.4807 0.4833 -0.0026 -0.3143 -0.1042 -0.3984 0.3036 -0.4480 0.1398 -0.4459 2.6804 -0.2689 2.6435 0.5001 0.4524 0.9718 -768.4630 -114.8752 -65.0805 -1.7231 3.2166 1.5710 -1.5575 -0.6108 0.0130 -146.6680 -146.0337 -27.9663 -2.7239 -1.0381 -2.5550 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (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)|(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 2-A -196.8974381 0.754476 0. 0.750014 1.597E-9 2.291E-6 0.1457421 0.1532361 -0.4086281,0.4160378,-0.0074098,-0.226016,0.0401579,0.2324885 C01 [X(C5H11)] -0.0948721 -0.069138 0.0269735 0.0581415 -0.0055008 0.0100603 0.0481804 0.0877941 0.0963665 0.0155508 0.0878278 -0.3385624 0.0021585 0.0063696 -0.021005 -0.0779104 0.0510909 -0.0303761 0.0070978 -0.0078279 0.1944262 0.0504193 0.0053483 -0.0135831 -0.0089787 0.0863818 0.0099286 -0.0185365 0.0113208 0.1459461 0.0870431 -0.0017573 -0.0096489 0.0229421 0.1069241 0.0072017 -0.0088416 0.0044161 0.142843 0.0013919 0.0141531 -0.0166003 -0.0285895 0.075505 -0.0029656 -0.0113129 0.0043497 0.0874389 0.0163961 0.0263669 -0.0016432 -0.0333089 -0.0669726 -0.0489691 -0.017141 -0.0493461 0.1227682 -0.1096245 0.0281474 -0.0208545 0.0485592 0.0139686 -0.0196156 -0.0182576 -0.019246 0.1297936 -0.0162912 -0.0529643 0.0381184 -0.0133078 -0.0188021 0.0867836 0.0221831 0.1107079 -0.0771349 -0.0007649 -0.0094302 -0.0102759 0.0301802 -0.0645551 -0.0872521 -0.0088295 -0.1229255 -0.0390001 0.0002477 -0.0175288 0.0173565 -0.0103097 -0.0281775 0.0834319 0.0139891 0.1048555 -0.0927983 0.0006369 0.0157292 0.0055318 0.0122993 -0.0760569 -0.0896474 0.0044775 -0.1155688 -0.0551618 -0.0077142 -0.0021465 -0.0026094 -0.0155619 -0.0319627 0.0889957 0.0161876 0.1177055 -0.1027675 -0.0106164 0.0400905 0.0204941 0.0139801 -0.0797618 -0.0942673 0.0050174 -0.1164398 -0.0503496 -0.1455801 -0.0515485 -0.0308606 -0.084032 -0.0006438 -0.0055053 -0.0269191 -0.0001092 0.0695145 0.0388224 0.0166318 -0.0109543 0.0638636 -0.0490767 -0.0812895 0.0262383 -0.1075119 -0.0492014 0.0353338 -0.0119605 0.0464741 0.031994 -0.0056554 0.0871801 -0.0009036 0.0977918 -0.0877545 64.7248849|-0.1116199|52.9941357|2.5906646|0.3922579|47.1678337 -0.000001635 -0.000004028 0.000003513 0.000004480 0.000005896 -0.000005640 -0.000003958 0.000001277 0.000000228 0.000000245 0.000002118 -0.000000879 0.000003887 -0.000003461 -0.000000196 -0.000001258 0.000002013 0.000001022 0.000001636 0.000000082 0.000000476 -0.000002297 -0.000006175 0.000001381 0.000000380 0.000000143 0.000001876 -0.000001421 0.000001712 0.000000678 0.000000879 -0.000001815 0.000000746 -0.000000032 -0.000001195 -0.000001174 0.000001144 0.000000270 -0.000001500 0.000000079 0.000000158 -0.000000852 -0.000001388 0.000001083 0.000000858 -0.000000741 0.000001923 -0.000000537 60.0535 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.6726,.1659,.5365;1.3906,-.5744,.3897;.185,.3151,.086;-1.126,-.4556,-.0441;-2.3238,.4378,-.3461;2.6793,1.2309,.7856;3.6282,-.3637,.5321;1.1816,-1.1524,1.316;1.4908,-1.3461,-.3968;.375,.8775,-.845;.0857,1.0737,.8831;-1.3093,-1.0182,.8881;-1.0218,-1.2154,-.8383;-3.252,-.1462,-.4347;-2.4735,1.1847,.4497;-2.1824,.9863,-1.2909;