Gaussian 16 GINC-N6067 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 16 16 23 23 134 (5D, 7F) def2SVP 42 42 42 42 42 42 42 C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] C1[X(C6H10)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 72.0642 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.571,-.9442,-.3957;-1.732,-.0971,.0453;-.6633,.5053,-.8237;.454,1.2734,-.1256;1.4499,.1915,.3355;.6035,-1.0751,.5685;-.7608,-1.7398,-1.1024;-1.7664,.2073,1.0846;-2.6988,-.2897,-.3992;-.9206,.7632,-1.8415;.0661,1.8361,.7272;.9228,1.9936,-.796;2.0272,.4875,1.2126;2.1593,-.0021,-.4719;.2543,-1.1267,1.6028;1.176,-1.9831,.3798; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940556.1.pod_smp.q/Gau-14949.inp" -scrdir="/work/2940556.1.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 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 0 0 0 0 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 R16 R17 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 2 3 6 7 3 8 9 4 10 5 11 12 6 13 14 15 16 1.5033 1.5142 1.5252 1.081 1.5034 1.0835 1.0814 1.5251 1.081 1.5411 1.0928 1.0899 1.5411 1.091 1.0921 1.0928 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 6 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 7 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 117.2377 118.0939 107.9311 120.5981 119.0326 117.6587 118.0041 117.6754 117.9878 114.5775 107.9415 120.6008 117.2591 118.0775 119.025 104.8809 110.8801 111.4922 110.9395 111.7158 107.0063 105.5053 113.0773 108.846 113.0829 108.8345 107.3873 104.8794 110.8707 111.5044 110.94 111.7183 107.0022 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 7 7 6 6 7 7 2 2 2 3 3 3 7 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 4 10 4 10 5 15 16 5 15 16 5 15 16 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -12.0261 -156.1777 141.2928 -2.8589 0.0192 141.6476 -141.6048 0.0236 -82.5031 37.3025 156.4184 -17.8893 101.9164 -138.9677 124.4363 -115.7581 3.3578 11.9995 -141.3115 156.1517 2.8407 17.8589 -101.952 138.9287 82.4741 -37.3368 -156.4561 -124.4755 115.7136 -3.4057 -28.84 -152.9279 87.8202 90.9313 -33.1566 -152.4084 -149.7624 86.1497 -33.1022 28.8518 -90.9076 149.7893 152.9362 33.1767 -86.1264 -87.8162 152.4244 33.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 140 A 134 A 220 140 243.4910293995 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 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00981 0.01655 0.01776 0.02784 0.03060 0.03134 0.03408 0.04051 0.04514 0.05098 0.05460 0.06296 0.06452 0.07116 0.07224 0.07232 0.08629 0.09316 0.10231 0.11254 0.11744 0.14607 0.18284 0.19956 0.22322 0.23729 0.27413 0.27688 0.28547 0.30451 0.31485 0.34487 0.34530 0.34567 0.34826 0.34898 0.35017 0.35611 0.35873 0.35890 0.36852 -1.89631914e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.84062 2.85836 2.88790 2.06560 2.84062 2.07041 2.06550 2.88790 2.06560 2.91344 2.08442 2.07828 2.91344 2.08014 2.08278 2.08442 2.07828 2.04939 2.06140 1.88601 2.10471 2.07390 2.06080 2.05810 2.06080 2.05810 1.99311 1.88600 2.10472 2.04938 2.06142 2.07390 1.83192 1.93461 1.94751 1.93909 1.95128 1.86120 1.84743 1.97330 1.90086 1.97330 1.90086 1.86672 1.83192 1.93461 1.94751 1.93909 1.95128 1.86120 -0.21347 -2.72569 2.46118 -0.05103 -0.00001 2.46850 -2.46853 -0.00001 -1.42812 0.66686 2.73847 -0.29850 1.79649 -2.41509 2.18384 -2.00436 0.06724 0.21348 -2.46117 2.72570 0.05104 0.29852 -1.79646 2.41512 1.42814 -0.66684 -2.73845 -2.18382 2.00438 -0.06722 -0.48228 -2.65163 1.55909 1.60972 -0.55963 -2.63209 -2.59641 1.51743 -0.55504 0.48227 -1.60973 2.59639 2.65162 0.55961 -1.51745 -1.55910 2.63208 0.55502 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00001 0.00005 -0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00000 0.00001 0.00005 0.00000 -0.00004 0.00002 -0.00007 0.00004 0.00006 -0.00004 -0.00001 -0.00004 -0.00001 0.00004 0.00005 0.00000 -0.00004 0.00002 -0.00007 0.00004 0.00006 0.00005 -0.00003 -0.00005 -0.00000 0.00008 -0.00009 -0.00000 0.00021 0.00026 0.00029 0.00022 0.00027 0.00030 0.00031 0.00036 0.00039 -0.00006 0.00004 -0.00004 0.00005 -0.00022 -0.00027 -0.00030 -0.00021 -0.00026 -0.00029 -0.00031 -0.00036 -0.00039 0.00036 0.00040 0.00038 0.00040 0.00044 0.00042 0.00041 0.00046 0.00044 -0.00036 -0.00040 -0.00042 -0.00040 -0.00044 -0.00046 -0.00038 -0.00042 -0.00044 0.00002 -0.00002 -0.00003 -0.00000 0.00002 -0.00001 -0.00003 -0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00006 0.00003 -0.00013 0.00003 -0.00013 0.00003 0.00013 0.00001 -0.00006 0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00012 0.00003 0.00017 0.00007 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00004 -0.00002 -0.00004 -0.00012 -0.00017 -0.00003 -0.00008 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00004 -0.00000 -0.00002 -0.00002 0.00000 0.00005 -0.00000 -0.00001 0.00005 -0.00001 -0.00001 -0.00000 -0.00001 -0.00004 -0.00003 0.00004 -0.00003 0.00004 -0.00012 0.00001 -0.00012 0.00001 0.00014 0.00004 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00002 -0.00003 0.00003 -0.00007 0.00001 0.00007 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00004 0.00002 -0.00003 0.00003 -0.00007 0.00001 0.00018 0.00008 0.00013 0.00003 0.00000 0.00009 -0.00008 0.00000 0.00020 0.00027 0.00028 0.00023 0.00029 0.00030 0.00028 0.00034 0.00035 -0.00018 -0.00013 -0.00008 -0.00003 -0.00023 -0.00030 -0.00031 -0.00021 -0.00028 -0.00029 -0.00028 -0.00035 -0.00036 0.00038 0.00038 0.00039 0.00044 0.00045 0.00045 0.00043 0.00043 0.00044 -0.00038 -0.00044 -0.00042 -0.00038 -0.00044 -0.00042 -0.00039 -0.00045 -0.00043 2.84066 2.85835 2.88788 2.06560 2.84066 2.07041 2.06549 2.88788 2.06560 2.91349 2.08442 2.07827 2.91349 2.08013 2.08276 2.08442 2.07827 2.04935 2.06137 1.88605 2.10468 2.07394 2.06068 2.05811 2.06067 2.05812 1.99326 1.88605 2.10468 2.04934 2.06138 2.07394 1.83196 1.93463 1.94749 1.93912 1.95121 1.86121 1.84750 1.97327 1.90084 1.97327 1.90084 1.86673 1.83196 1.93463 1.94749 1.93912 1.95121 1.86121 -0.21329 -2.72561 2.46131 -0.05101 -0.00001 2.46859 -2.46861 -0.00001 -1.42792 0.66713 2.73875 -0.29827 1.79678 -2.41479 2.18411 -2.00402 0.06759 0.21330 -2.46130 2.72562 0.05102 0.29828 -1.79677 2.41481 1.42793 -0.66712 -2.73873 -2.18410 2.00403 -0.06758 -0.48190 -2.65125 1.55948 1.61016 -0.55918 -2.63164 -2.59598 1.51786 -0.55460 0.48190 -1.61017 2.59597 2.65124 0.55917 -1.51787 -1.55949 2.63163 0.55459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000785 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.481383e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 2 3 6 7 3 8 9 4 10 5 11 12 6 13 14 15 16 1.5032 1.5126 1.5282 1.0931 1.5032 1.0956 1.093 1.5282 1.0931 1.5417 1.103 1.0998 1.5417 1.1008 1.1022 1.103 1.0998 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 6 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 7 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 117.4214 118.1096 108.0606 120.5911 118.8257 118.0752 117.9204 118.0751 117.9207 114.197 108.06 120.5916 117.4206 118.1104 118.8257 104.9612 110.845 111.5844 111.1017 111.8 106.6389 105.85 113.0615 108.9111 113.0617 108.911 106.9551 104.9611 110.8452 111.5842 111.1019 111.7999 106.639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 7 7 6 6 7 7 2 2 2 3 3 3 7 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 4 10 4 10 5 15 16 5 15 16 5 15 16 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -12.231 -156.1704 141.0153 -2.924 -0.0006 141.4348 -141.4363 -0.0008 -81.8255 38.2083 156.9026 -17.1027 102.9311 -138.3746 125.1247 -114.8415 3.8528 12.2315 -141.0149 156.171 2.9246 17.1038 -102.9298 138.376 81.8262 -38.2074 -156.9016 -125.1237 114.8427 -3.8515 -27.6326 -151.9271 89.3293 92.2302 -32.0643 -150.8079 -148.7632 86.9424 -31.8013 27.6322 -92.2308 148.7624 151.9266 32.0635 -86.9432 -89.3298 150.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0088445601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.571,-.9442,-.3956;-1.732,-.0971,.0453;-.6633,.5053,-.8237;.454,1.2734,-.1256;1.4499,.1915,.3355;.6035,-1.0751,.5685;-.7608,-1.7398,-1.1024;-1.7664,.2073,1.0846;-2.6988,-.2897,-.3992;-.9206,.7632,-1.8415;.0661,1.8361,.7272;.9228,1.9936,-.796;2.0272,.4875,1.2126;2.1593,-.0021,-.4719;.2543,-1.1267,1.6028;1.176,-1.9831,.3798; 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5.9111047 4.0479611 2.9077039 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= 140 140 140 140 140 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. 1 4.27345546e-02 6.74774556e-06 -6.74594244e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000124389 0.007104241 0.004328049 0.007485404 -0.000773283 -0.004290708 0.000513566 -0.003603581 0.007515318 0.000999265 -0.006562504 -0.001103859 -0.008002111 -0.000598166 -0.000255919 0.000238375 0.004991467 -0.004529797 -0.001361659 -0.006200724 -0.005554248 -0.000877754 0.002297567 0.007920689 -0.007239183 -0.001436032 -0.003266967 -0.001886696 0.001987240 -0.007991278 -0.002294531 0.003722448 0.004996726 0.002835838 0.004705047 -0.003798977 0.003672939 0.001748004 0.005146580 0.004560809 -0.001075080 -0.004659535 -0.002014203 -0.000656832 0.006298185 0.003494330 -0.005649812 -0.000754260 0.008002111 0.004353936 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -234.393859532144 -234.393861769844 -0.000002237699 -234.393861904089 -0.000000134245 -234.393861907176 -0.000000003087 -234.393861908078 -0.000000000902 -234.393861908099 -0.000000000020 -234.393861908097 0.000000000002 -234.393861908 7 2.314074921070e+02 -1.026357067293e+03 3.178189441597e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147441620 LenY= 2147421579 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. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT892.300S Tue Apr 23 17:09:28 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.168617 0.003406 -0.168728 0.024223 -0.026118 0.024102 0.035474 0.037194 0.043008 0.035469 0.024708 0.029556 0.024089 0.027975 0.024695 0.029565 -0.00000 -10.29523 -10.29503 -10.29279 -10.29033 -10.29031 -10.28887 -0.97188 -0.85335 -0.79309 -0.69187 -0.65231 -0.62786 -0.59437 -0.54720 -0.50337 -0.49105 -0.48679 -0.42764 -0.41983 -0.40946 -0.40675 -0.36087 -0.34552 0.13398 0.15337 0.17911 0.18070 0.19528 0.19991 0.22096 0.22242 0.23454 0.24121 0.26418 0.28638 0.31442 0.31751 0.36661 0.38398 0.40440 0.46764 0.52458 0.55561 0.57232 0.57858 0.58206 0.60506 0.62216 0.66465 0.67834 0.67917 0.70929 0.71761 0.72628 0.73571 0.75515 0.76591 0.76819 0.77405 0.77729 0.78188 0.78914 0.79083 0.80559 0.81062 0.82161 0.88896 0.91129 0.96731 0.97390 0.99203 1.13967 1.21155 1.26802 1.36225 1.38017 1.43837 1.53668 1.56834 1.62722 1.63045 1.63151 1.70911 1.73454 1.76843 1.79473 1.80978 1.83561 1.83859 1.87364 1.88211 1.89290 1.90380 1.91013 1.92049 1.93661 1.98135 1.98185 2.04003 2.04075 2.04928 2.07158 2.09011 2.12679 2.16034 2.19593 2.24577 2.25630 2.27659 2.32797 2.34752 2.38661 2.42566 2.44645 2.50529 2.50716 2.62383 2.63408 2.71939 2.74312 2.77211 2.77240 2.83970 2.86923 2.89344 2.94529 2.97813 2.99420 3.01523 3.04981 3.11141 3.13705 3.23639 3.24406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.168052 -0.010117 -0.168050 0.014700 -0.034495 0.014704 0.040566 0.041656 0.047212 0.040566 0.028388 0.032924 0.027370 0.031316 0.028388 0.032924 -0.00000 4.24780911e-02 -1.14057265e-06 -6.89250564e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1080 -0.0000 -0.1752 0.2058 -37.9947 -38.8774 -37.3983 0.0000 0.6266 0.0000 0.0954 -0.7872 0.6918 0.0000 0.6266 0.0000 -2.8783 0.0000 0.9509 1.8925 -0.0001 -1.7865 -0.2077 0.0000 -2.7170 0.0000 -353.9987 -247.1007 -103.4458 0.0002 3.6047 0.0000 -0.0000 0.7423 -0.0000 -104.3514 -75.5059 -56.0619 0.0000 1.0289 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -234.3938619 6.015E-9 1.149E-5 -0.1361591,-0.4693478,0.6055069,0.1081892,0.269283,0.3690458 C01 [X(C6H10)] 0.0589667 -0.0122372 -0.0541132 0.000021539 -0.000003954 0.000008949 -0.000060331 -0.000005480 -0.000005820 0.000022298 0.000010978 0.000007214 -0.000010376 0.000000003 -0.000005850 0.000007406 0.000001192 0.000002910 -0.000009811 -0.000003547 -0.000004352 -0.000004792 0.000004466 -0.000004243 0.000027501 0.000001312 -0.000001636 0.000010003 -0.000000339 -0.000003477 -0.000004673 -0.000006900 -0.000000970 0.000000560 0.000003805 0.000000117 0.000000874 -0.000003023 0.000002608 -0.000000785 -0.000000082 0.000000206 -0.000000661 0.000000519 0.000001499 0.000000906 -0.000002891 0.000002182 0.000000341 0.000003942 0.000000665 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.5748,-.9435,-.3954;-1.7334,-.0956,.0499;-.667,.5043,-.8232;.4572,1.2751,-.1322;1.4479,.1935,.3427;.6072,-1.0798,.5637;-.7697,-1.748,-1.1092;-1.7732,.2123,1.1006;-2.7116,-.2901,-.3973;-.9297,.7648,-1.8518;.0677,1.8581,.7193;.9336,1.9941,-.8145;2.0189,.4934,1.2347;2.1803,.0033,-.4588;.2592,-1.1496,1.6081;1.1875,-1.9923,.3635; Gaussian 16 GINC-N6067 HUILINGS Title Card Required ES64L-G16RevA.03 42 C1[X(C6H10)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.5748,-.9435,-.3954;-1.7334,-.0956,.0499;-.667,.5043,-.8232;.4572,1.2751,-.1322;1.4479,.1935,.3427;.6072,-1.0798,.5637;-.7697,-1.748,-1.1092;-1.7732,.2123,1.1006;-2.7116,-.2901,-.3973;-.9297,.7648,-1.8518;.0677,1.8581,.7193;.9336,1.9941,-.8145;2.0189,.4934,1.2347;2.1803,.0033,-.4588;.2592,-1.1496,1.6081;1.1875,-1.9923,.3635; 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 12 1 1 1 1 1 1 1 1 1 1 12.0000000 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3.6000000 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940556.1.pod_smp.q/Gau-14950.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 2 3 6 7 3 8 9 4 10 5 11 12 6 13 14 15 16 1.5032 1.5126 1.5282 1.0931 1.5032 1.0956 1.093 1.5282 1.0931 1.5417 1.103 1.0998 1.5417 1.1008 1.1022 1.103 1.0998 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 6 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 7 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 117.4214 118.1096 108.0606 120.5911 118.8257 118.0752 117.9204 118.0751 117.9207 114.197 108.06 120.5916 117.4206 118.1104 118.8257 104.9612 110.845 111.5844 111.1017 111.8 106.6389 105.85 113.0615 108.9111 113.0617 108.911 106.9551 104.9611 110.8452 111.5842 111.1019 111.7999 106.639 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 6 6 7 7 6 6 7 7 2 2 2 3 3 3 7 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 4 10 4 10 5 15 16 5 15 16 5 15 16 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -12.231 -156.1704 141.0153 -2.924 -0.0006 141.4348 -141.4363 -0.0008 -81.8255 38.2083 156.9026 -17.1027 102.9311 -138.3746 125.1247 -114.8415 3.8528 12.2315 -141.0149 156.171 2.9246 17.1038 -102.9298 138.376 81.8262 -38.2074 -156.9016 -125.1237 114.8427 -3.8515 -27.6326 -151.9271 89.3293 92.2302 -32.0643 -150.8079 -148.7632 86.9424 -31.8013 27.6322 -92.2308 148.7624 151.9266 32.0635 -86.9432 -89.3298 150.8072 31.8005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00646 0.01300 0.01844 0.02177 0.02378 0.03237 0.03318 0.03597 0.03927 0.04049 0.04257 0.05171 0.05715 0.05798 0.06092 0.06380 0.06408 0.06853 0.07023 0.08439 0.09616 0.13871 0.14202 0.17983 0.22194 0.22433 0.24745 0.26764 0.28130 0.29567 0.31209 0.33405 0.33453 0.33678 0.34323 0.34345 0.34483 0.35376 0.35835 0.35876 0.35988 Angle between quadratic step and forces= 72.28 degrees. 1 2 0.00033071 0.00000007 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.84062 2.85836 2.88790 2.06560 2.84062 2.07041 2.06550 2.88790 2.06560 2.91344 2.08442 2.07828 2.91344 2.08014 2.08278 2.08442 2.07828 2.04939 2.06140 1.88601 2.10471 2.07390 2.06080 2.05810 2.06080 2.05810 1.99311 1.88600 2.10472 2.04938 2.06142 2.07390 1.83192 1.93461 1.94751 1.93909 1.95128 1.86120 1.84743 1.97330 1.90086 1.97330 1.90086 1.86672 1.83192 1.93461 1.94751 1.93909 1.95128 1.86120 -0.21347 -2.72569 2.46118 -0.05103 -0.00001 2.46850 -2.46853 -0.00001 -1.42812 0.66686 2.73847 -0.29850 1.79649 -2.41509 2.18384 -2.00436 0.06724 0.21348 -2.46117 2.72570 0.05104 0.29852 -1.79646 2.41512 1.42814 -0.66684 -2.73845 -2.18382 2.00438 -0.06722 -0.48228 -2.65163 1.55909 1.60972 -0.55963 -2.63209 -2.59641 1.51743 -0.55504 0.48227 -1.60973 2.59639 2.65162 0.55961 -1.51745 -1.55910 2.63208 0.55502 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00005 0.00000 0.00005 -0.00001 -0.00004 -0.00005 0.00000 0.00006 0.00000 -0.00001 0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00006 -0.00009 0.00008 -0.00027 0.00009 -0.00027 0.00008 0.00024 0.00007 -0.00010 -0.00002 -0.00007 0.00008 0.00005 0.00004 -0.00002 0.00005 -0.00008 -0.00003 0.00010 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00003 -0.00002 0.00005 -0.00008 -0.00003 0.00032 0.00015 0.00030 0.00013 0.00001 0.00011 -0.00008 0.00001 0.00028 0.00039 0.00036 0.00032 0.00043 0.00040 0.00033 0.00044 0.00041 -0.00033 -0.00031 -0.00016 -0.00014 -0.00034 -0.00045 -0.00042 -0.00029 -0.00040 -0.00038 -0.00035 -0.00046 -0.00044 0.00054 0.00052 0.00057 0.00064 0.00062 0.00067 0.00058 0.00056 0.00062 -0.00053 -0.00063 -0.00057 -0.00051 -0.00060 -0.00055 -0.00056 -0.00066 -0.00060 0.00005 -0.00003 -0.00005 0.00000 0.00005 -0.00001 -0.00004 -0.00005 0.00000 0.00006 0.00000 -0.00001 0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 0.00006 -0.00009 0.00008 -0.00027 0.00009 -0.00027 0.00008 0.00024 0.00007 -0.00010 -0.00002 -0.00007 0.00008 0.00005 0.00004 -0.00002 0.00005 -0.00008 -0.00003 0.00010 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 0.00003 -0.00002 0.00005 -0.00008 -0.00003 0.00032 0.00015 0.00030 0.00013 0.00001 0.00011 -0.00008 0.00001 0.00028 0.00039 0.00036 0.00032 0.00043 0.00040 0.00033 0.00044 0.00041 -0.00033 -0.00031 -0.00016 -0.00014 -0.00034 -0.00045 -0.00042 -0.00029 -0.00040 -0.00038 -0.00035 -0.00046 -0.00044 0.00054 0.00052 0.00057 0.00064 0.00062 0.00067 0.00058 0.00056 0.00062 -0.00053 -0.00063 -0.00057 -0.00051 -0.00060 -0.00055 -0.00056 -0.00066 -0.00060 2.84068 2.85833 2.88785 2.06560 2.84068 2.07040 2.06547 2.88785 2.06560 2.91350 2.08442 2.07827 2.91350 2.08013 2.08277 2.08442 2.07827 2.04935 2.06134 1.88607 2.10462 2.07398 2.06053 2.05819 2.06053 2.05819 1.99335 1.88607 2.10462 2.04935 2.06134 2.07398 1.83196 1.93465 1.94749 1.93914 1.95119 1.86117 1.84753 1.97327 1.90084 1.97327 1.90084 1.86669 1.83196 1.93465 1.94749 1.93914 1.95119 1.86117 -0.21315 -2.72554 2.46149 -0.05091 0.00000 2.46861 -2.46861 -0.00000 -1.42785 0.66725 2.73883 -0.29818 1.79691 -2.41469 2.18417 -2.00392 0.06766 0.21315 -2.46149 2.72554 0.05091 0.29818 -1.79691 2.41469 1.42785 -0.66725 -2.73883 -2.18417 2.00392 -0.06766 -0.48174 -2.65111 1.55966 1.61036 -0.55901 -2.63142 -2.59582 1.51799 -0.55442 0.48174 -1.61036 2.59582 2.65111 0.55901 -1.51799 -1.55966 2.63142 0.55442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001125 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.693522e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 2 3 6 7 3 8 9 4 10 5 11 12 6 13 14 15 16 1.5032 1.5126 1.5282 1.0931 1.5032 1.0956 1.093 1.5282 1.0931 1.5417 1.103 1.0998 1.5417 1.1008 1.1022 1.103 1.0998 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 3 6 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 6 7 7 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 117.4214 118.1096 108.0606 120.5911 118.8257 118.0752 117.9204 118.0751 117.9207 114.197 108.06 120.5916 117.4206 118.1104 118.8257 104.9612 110.845 111.5844 111.1017 111.8 106.6389 105.85 113.0615 108.9111 113.0617 108.911 106.9551 104.9611 110.8452 111.5842 111.1019 111.7999 106.639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 7 7 6 6 7 7 2 2 2 3 3 3 7 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 4 10 4 10 5 15 16 5 15 16 5 15 16 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -12.231 -156.1704 141.0153 -2.924 -0.0006 141.4348 -141.4363 -0.0008 -81.8255 38.2083 156.9026 -17.1027 102.9311 -138.3746 125.1247 -114.8415 3.8528 12.2315 -141.0149 156.171 2.9246 17.1038 -102.9298 138.376 81.8262 -38.2074 -156.9016 -125.1237 114.8427 -3.8515 -27.6326 -151.9271 89.3293 92.2302 -32.0643 -150.8079 -148.7632 86.9424 -31.8013 27.6322 -92.2308 148.7624 151.9266 32.0635 -86.9432 -89.3298 150.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 134 A 134 220 140 23 23 242.7455822020 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 -0.0088130833 0.000000 1.503192 0.000000 1.512579 1.503192 0.000000 2.461005 2.590526 1.528213 0.000000 2.434925 3.207835 2.434928 1.541727 0.000000 1.528210 2.590534 2.461012 2.460124 1.541727 0.000000 1.093066 2.236670 2.272772 3.405752 3.285619 2.267380 0.000000 2.238333 1.095614 2.238332 2.761157 3.309172 2.761174 3.119824 0.000000 2.234488 1.093017 2.234491 3.544210 4.252424 3.544213 2.530480 1.837588 0.000000 2.272777 2.236679 1.093066 2.267381 3.285615 3.405754 2.625127 3.119829 2.530498 0.000000 3.082917 2.740252 2.179854 1.103029 2.195014 2.991085 4.129024 2.498556 3.685891 2.966567 0.000000 3.328769 3.496759 2.186664 1.099777 2.201314 3.384497 4.122111 3.764218 4.321963 2.461565 1.766604 0.000000 3.383646 3.978735 3.383651 2.217691 1.100762 2.217693 4.277180 3.804858 5.065053 4.277177 2.436248 2.762046 0.000000 2.913914 3.947843 2.913913 2.166360 1.102159 2.166359 3.491797 4.255041 4.901057 3.491787 3.048176 2.375718 1.770319 0.000000 2.179854 2.740274 3.082935 2.991093 2.195017 1.103029 2.966561 2.498592 3.685904 4.129040 3.142095 4.025708 2.436251 3.048174 0.000000 2.186661 3.496766 3.328767 3.384493 2.201313 1.099777 2.461562 3.764239 4.321962 4.122100 4.025700 4.164545 2.762052 2.375711 1.766605 0.000000 C6H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.7093,-.7563,-.4299;-1.6097,0,.5066;-.7093,.7563,-.4299;.6367,1.2301,.1172;1.561,0,.0201;.6367,-1.2301,.1172;-1.17,-1.3126,-1.2503;-1.3609,0,1.5735;-2.6824,0,.2967;-1.17,1.3126,-1.2503;.5378,1.571,1.1616;1.0292,2.0823,-.4565;2.3598,0,.7775;2.0532,0,-.966;.5378,-1.5711,1.1616;1.0293,-2.0823,-.4565; 5.9111047 4.0479611 2.9077039 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= 140 140 140 140 140 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -234.393861908096 -234.393861908 1 2.314074920368e+02 -1.026357067581e+03 3.178189445176e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147441620 LenY= 2147421579 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. 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: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4727 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=89547073. 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= 9045 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= 5.01D-15 1.96D-09 XBig12= 2.17D+01 1.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.01D-15 1.96D-09 XBig12= 1.42D+00 2.32D-01. 48 vectors produced by pass 2 Test12= 5.01D-15 1.96D-09 XBig12= 2.62D-02 2.80D-02. 48 vectors produced by pass 3 Test12= 5.01D-15 1.96D-09 XBig12= 1.10D-04 1.88D-03. 48 vectors produced by pass 4 Test12= 5.01D-15 1.96D-09 XBig12= 7.66D-07 1.71D-04. 48 vectors produced by pass 5 Test12= 5.01D-15 1.96D-09 XBig12= 3.34D-09 8.60D-06. 23 vectors produced by pass 6 Test12= 5.01D-15 1.96D-09 XBig12= 1.26D-11 5.61D-07. 4 vectors produced by pass 7 Test12= 5.01D-15 1.96D-09 XBig12= 4.20D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 315 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.508 0.000 59.283 -0.582 0.000 54.546 63.507 0.000 63.457 -0.876 -0.000 62.643 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT804S Tue Apr 23 17:11:33 2024 -10.29523 -10.29503 -10.29279 -10.29033 -10.29031 -10.28887 -0.97188 -0.85335 -0.79309 -0.69187 -0.65231 -0.62786 -0.59437 -0.54720 -0.50337 -0.49105 -0.48679 -0.42764 -0.41983 -0.40946 -0.40675 -0.36087 -0.34552 0.13398 0.15337 0.17911 0.18070 0.19528 0.19991 0.22096 0.22242 0.23454 0.24121 0.26418 0.28638 0.31442 0.31751 0.36661 0.38398 0.40440 0.46764 0.52458 0.55561 0.57232 0.57858 0.58206 0.60506 0.62216 0.66465 0.67834 0.67917 0.70929 0.71761 0.72628 0.73571 0.75515 0.76591 0.76819 0.77405 0.77729 0.78188 0.78914 0.79083 0.80559 0.81062 0.82161 0.88896 0.91129 0.96731 0.97390 0.99203 1.13967 1.21155 1.26802 1.36225 1.38017 1.43837 1.53668 1.56834 1.62722 1.63045 1.63151 1.70911 1.73454 1.76843 1.79473 1.80978 1.83561 1.83859 1.87364 1.88211 1.89290 1.90380 1.91013 1.92049 1.93661 1.98135 1.98185 2.04003 2.04075 2.04928 2.07158 2.09011 2.12679 2.16034 2.19593 2.24577 2.25630 2.27659 2.32797 2.34752 2.38661 2.42566 2.44645 2.50529 2.50716 2.62383 2.63408 2.71939 2.74312 2.77211 2.77240 2.83970 2.86923 2.89344 2.94529 2.97813 2.99420 3.01523 3.04981 3.11141 3.13705 3.23639 3.24406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C H H H H H H H H H H -0.168052 -0.010116 -0.168050 0.014700 -0.034495 0.014704 0.040566 0.041656 0.047212 0.040566 0.028388 0.032924 0.027370 0.031316 0.028388 0.032924 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C -0.127486 0.078751 -0.127484 0.076012 0.024191 0.076016 0.00000 4.24780735e-02 -1.14331785e-06 -6.89246146e-02 6.35080652e+01 2.75361148e-05 5.92830185e+01 -5.82308146e-01 4.90151596e-06 5.45463964e+01 -6.0853 -0.0012 -0.0012 -0.0009 8.3631 11.0185 129.8107 307.2612 433.1381 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 129.8106 307.2601 433.1381 577.3783 674.3146 782.3705 816.0338 848.2104 850.4427 890.7663 930.8978 965.8150 989.1596 1016.3991 1060.6396 1067.6843 1092.5114 1110.2542 1142.9965 1201.4208 1205.5853 1227.8646 1259.9701 1299.8327 1337.1968 1339.0801 1367.2830 1390.6077 1465.1561 1477.7283 1486.8713 1495.9839 3059.6455 3059.9573 3066.3677 3121.0464 3127.1294 3127.2077 3135.3835 3187.9716 3195.3738 3229.9929 1.7068 1.9525 2.1015 1.7921 3.8159 2.2842 1.3073 1.7305 1.2629 3.2371 1.8862 2.2454 1.5481 1.4867 1.7057 1.2966 1.7418 1.2087 1.7114 1.3589 1.5164 1.4777 1.2497 1.3134 1.6447 1.3442 1.6465 1.7508 1.1204 1.0980 1.4441 1.1227 1.0666 1.0647 1.0679 1.1011 1.1025 1.0579 1.1053 1.0908 1.0961 1.1167 0.0169 0.1086 0.2323 0.3520 1.0223 0.8238 0.5129 0.7336 0.5381 1.5133 0.9630 1.2340 0.8924 0.9049 1.1305 0.8708 1.2249 0.8778 1.3173 1.1557 1.2985 1.3126 1.1689 1.3074 1.7327 1.4201 1.8135 1.9948 1.4171 1.4127 1.8810 1.4804 5.8827 5.8736 5.9159 6.3192 6.3521 6.0957 6.4019 6.5316 6.5942 6.8645 0.0032 0.0647 0.7081 0.8461 1.8825 9.8004 8.8344 0.1729 0.2806 1.7645 0.1607 2.9527 0.7224 1.5413 0.7411 6.6684 0.0333 0.4543 0.4855 0.0901 0.2927 0.3709 1.1564 0.1859 0.1983 1.1990 0.7106 0.6313 1.2423 3.4814 5.7750 4.1812 50.3543 21.4116 30.8634 17.8414 12.5398 14.1518 42.1727 10.1020 12.3836 11.9050 -0.02 0.00 -0.02 0.07 0.00 0.07 -0.02 -0.00 -0.02 -0.01 0.04 -0.10 -0.02 -0.00 0.17 -0.01 -0.04 -0.10 -0.11 0.00 0.03 0.19 0.00 0.05 0.05 0.00 0.19 -0.11 -0.00 0.03 -0.01 0.29 -0.18 0.03 -0.10 -0.29 -0.24 -0.00 0.40 0.30 0.00 0.32 -0.01 -0.29 -0.18 0.03 0.10 -0.29 -0.01 -0.05 0.12 -0.00 0.15 -0.00 0.01 -0.05 -0.12 -0.07 -0.04 0.08 0.00 0.03 -0.00 0.07 -0.04 -0.08 -0.13 -0.13 0.24 -0.00 0.43 -0.00 -0.00 0.04 -0.00 0.13 -0.13 -0.24 -0.24 -0.27 0.14 -0.04 0.10 0.32 0.00 0.03 0.00 0.00 0.14 0.00 0.24 -0.27 -0.14 0.04 0.10 -0.32 0.01 -0.00 -0.12 0.21 0.00 0.04 0.01 0.00 -0.12 -0.07 -0.00 0.06 -0.10 0.00 0.01 -0.07 0.00 0.06 -0.07 -0.05 -0.04 0.57 0.00 -0.04 0.14 0.00 0.41 -0.07 0.05 -0.04 -0.23 -0.17 0.09 0.03 0.08 0.25 -0.01 0.00 -0.07 -0.21 0.00 -0.05 -0.23 0.17 0.09 0.03 -0.08 0.25 -0.06 0.02 -0.03 -0.03 -0.00 0.04 -0.06 -0.02 -0.03 0.00 -0.12 -0.03 0.16 0.00 -0.02 0.00 0.12 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