Gaussian 16 GINC-N6382 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 21 21 30 31 177 (5D, 7F) def2SVP 57 57 57 57 57 C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] C1[X(C8H13)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.7546,.0024,.9566;-1.4494,-.8727,-.0487;-.8013,.3229,-.6725;.6236,.2432,-1.1581;1.4015,-.5717,-.1009;.719,-.2312,1.2382;-1.1942,1.3173,.3724;-2.5362,-.88,-.004;-1.0239,-1.8494,-.2533;.6926,-.2094,-2.1488;1.0282,1.2538,-1.239;2.4724,-.3601,-.1006;1.2935,-1.6378,-.3078;.8592,-1.0205,1.9767;1.1397,.6813,1.6655;-.5405,2.1714,.5202;-2.2515,1.561,.4669;-1.6997,-.2549,3.0445;-1.1093,.4511,3.6101;-1.5107,-1.3051,3.2117;-2.7106,.0321,2.7966; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940564.1.pod_smp.q/Gau-38905.inp" -scrdir="/work/2940564.1.pod_smp.q/" nproc=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=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 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 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 -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 R18 R19 R20 R21 R22 R23 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 18 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 1.5031 1.661 1.5183 1.5045 2.3062 1.4961 1.0878 1.0848 1.5075 1.495 1.5449 1.0914 1.0916 1.541 1.0916 1.0913 1.0899 1.0919 1.0856 1.0891 1.0803 1.0801 1.0797 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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 1 19 19 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 118.8884 96.5452 110.5562 103.8219 153.8851 119.3471 102.2817 109.2248 115.9941 117.9678 117.0846 118.0964 113.1763 106.2077 120.0982 97.2572 120.5773 106.4635 111.9717 108.9856 111.7513 110.6335 107.0469 104.7767 113.0729 109.6139 113.0414 109.678 106.6518 107.6189 111.2151 108.5335 111.8281 110.7396 106.8848 117.3044 116.4587 117.4017 117.6842 113.3713 100.2013 100.1932 98.4079 117.3 117.2754 117.2501 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 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 2 3 3 3 6 6 6 7 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 19 20 21 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 162.1949 23.1988 -68.9957 152.0082 44.395 -94.6011 0.0087 178.2931 38.6917 -84.1121 158.582 -20.039 -142.8428 99.8513 -78.6688 158.5275 41.2216 160.7337 37.93 -79.3759 -151.4074 69.5165 -22.9174 -161.9936 94.1165 -44.9596 -178.3939 61.2185 -58.5733 -124.2554 115.3571 -4.4347 54.0397 -66.3479 173.8603 -73.3417 166.2707 46.479 -161.1466 67.0528 -20.4231 -152.2237 19.8439 142.2498 -99.5141 -40.5117 81.8941 -159.8698 80.2907 -157.3034 -39.0673 151.5811 -67.4721 20.0958 161.0426 -32.4519 -155.9797 85.1744 -154.9967 81.4755 -37.3704 85.8273 -37.7005 -156.5464 32.8795 155.3055 -85.6016 156.4275 -81.1465 37.9465 -84.703 37.723 156.816 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|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 0.10000e-02 0.10000e-05 F 185 A 177 A 291 185 386.0491553829 21 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. saddle point Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04880 0.00043 0.00255 0.00370 0.00630 0.01461 0.01889 0.02436 0.02584 0.02725 0.02776 0.02972 0.03052 0.03150 0.03351 0.03586 0.03841 0.03970 0.04074 0.04184 0.04732 0.04963 0.05173 0.05295 0.05666 0.05778 0.06132 0.06268 0.06362 0.07044 0.07231 0.08210 0.09375 0.10099 0.13977 0.14656 0.18475 0.21878 0.23570 0.24262 0.26322 0.28713 0.29203 0.32693 0.35687 0.35833 0.36003 0.36025 0.36098 0.36260 0.36399 0.36572 0.37581 0.37840 0.38831 0.39448 0.39509 1.023330372e-09 0.00000000e+00 Linear search 1 2 0.00004974 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.84066 3.09382 2.87669 2.84407 4.35719 2.82494 2.07708 2.07123 2.85570 2.82302 2.92190 2.08035 2.08131 2.91490 2.08065 2.08202 2.07787 2.08181 2.07232 2.07922 2.06489 2.06466 2.06384 2.08262 1.69366 1.91835 1.82204 2.68199 2.09245 1.77896 1.89495 2.03550 2.05658 2.05641 2.05980 1.97052 1.86525 2.10443 1.70845 2.11341 1.85179 1.95919 1.90221 1.95383 1.93385 1.86355 1.83679 1.97365 1.91263 1.97319 1.91308 1.85464 1.87248 1.94509 1.89357 1.95479 1.93727 1.86061 2.04473 2.04300 2.04747 2.06635 1.97492 1.76255 1.76370 1.73357 2.03903 2.03807 2.03759 2.81280 0.38334 -1.19822 2.65550 0.76894 -1.66052 -0.00055 3.11207 0.70636 -1.43935 2.80052 -0.33313 -2.47884 1.76103 -1.37080 2.76668 0.72336 2.82160 0.67588 -1.36743 -2.64512 1.20672 -0.37961 -2.81096 1.65190 -0.77945 -3.10424 1.07722 -1.01343 -2.15947 2.02198 -0.06866 0.95345 -1.14829 3.04425 -1.27122 2.91023 0.81959 -2.79504 1.15955 -0.33072 -2.65932 0.33105 2.47038 -1.75209 -0.73993 1.39940 -2.82307 1.40410 -2.73975 -0.67904 2.64790 -1.16630 0.32499 2.79398 -0.54009 -2.70205 1.51566 -2.68282 1.43841 -0.62706 1.52217 -0.63978 -2.70526 0.54687 2.68658 -1.51919 2.70912 -1.43436 0.64306 -1.50858 0.63112 2.70854 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00004 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00008 0.00005 0.00005 0.00006 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00009 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 0.00011 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 0.00001 0.00003 0.00000 0.00001 -0.00012 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00004 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00008 0.00005 0.00005 0.00006 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00007 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00009 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 0.00011 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 2.84066 3.09385 2.87669 2.84407 4.35706 2.82494 2.07707 2.07122 2.85569 2.82301 2.92191 2.08034 2.08130 2.91491 2.08064 2.08201 2.07786 2.08181 2.07231 2.07921 2.06487 2.06465 2.06383 2.08261 1.69365 1.91836 1.82204 2.68200 2.09244 1.77897 1.89497 2.03549 2.05658 2.05641 2.05980 1.97052 1.86526 2.10443 1.70845 2.11340 1.85181 1.95918 1.90221 1.95382 1.93385 1.86355 1.83680 1.97364 1.91264 1.97318 1.91308 1.85464 1.87251 1.94507 1.89356 1.95478 1.93728 1.86061 2.04473 2.04300 2.04747 2.06635 1.97492 1.76256 1.76371 1.73357 2.03902 2.03806 2.03758 2.81281 0.38335 -1.19824 2.65549 0.76894 -1.66052 -0.00055 3.11208 0.70640 -1.43931 2.80057 -0.33308 -2.47878 1.76110 -1.37073 2.76674 0.72344 2.82164 0.67593 -1.36737 -2.64511 1.20674 -0.37962 -2.81096 1.65190 -0.77943 -3.10431 1.07714 -1.01351 -2.15955 2.02190 -0.06875 0.95337 -1.14836 3.04418 -1.27129 2.91016 0.81952 -2.79503 1.15956 -0.33072 -2.65931 0.33100 2.47033 -1.75215 -0.73998 1.39935 -2.82313 1.40405 -2.73981 -0.67910 2.64789 -1.16631 0.32499 2.79397 -0.54001 -2.70196 1.51576 -2.68273 1.43850 -0.62696 1.52227 -0.63968 -2.70515 0.54679 2.68649 -1.51929 2.70903 -1.43446 0.64296 -1.50868 0.63102 2.70843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000254 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.050477e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 18 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 1.5032 1.6372 1.5223 1.505 2.3057 1.4949 1.0991 1.096 1.5112 1.4939 1.5462 1.1009 1.1014 1.5425 1.101 1.1018 1.0996 1.1016 1.0966 1.1003 1.0927 1.0926 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 1 19 19 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 119.3253 97.0394 109.9134 104.3953 153.667 119.8883 101.9271 108.5727 116.6253 117.8335 117.8235 118.0176 112.9027 106.8712 120.5748 97.8867 121.0893 106.1 112.2533 108.9884 111.946 110.8016 106.7735 105.2401 113.0818 109.5858 113.0556 109.6113 106.2632 107.2854 111.4453 108.4934 112.0011 110.9976 106.6052 117.1545 117.0556 117.3116 118.3932 113.1546 100.9865 101.0524 99.3263 116.8276 116.7725 116.7453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 2 3 3 3 6 6 6 7 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 19 20 21 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 161.1618 21.9638 -68.653 152.149 44.057 -95.141 -0.0315 178.3087 40.4715 -82.4688 160.4579 -19.0868 -142.0271 100.8995 -78.5408 158.5189 41.4456 161.6656 38.7253 -78.348 -151.5539 69.1401 -21.7501 -161.056 94.6469 -44.659 -177.8597 61.7199 -58.0653 -123.7285 115.8511 -3.9341 54.6284 -65.792 174.4228 -72.8355 166.7441 46.9589 -160.1438 66.4371 -18.9488 -152.3679 18.9679 141.5425 -100.3872 -42.3947 80.1799 -161.7498 80.4492 -156.9763 -38.906 151.7135 -66.8243 18.6208 160.083 -30.9451 -154.8162 86.841 -153.7143 82.4147 -35.9282 87.2142 -36.6568 -154.9997 31.3335 153.9297 -87.0431 155.2212 -82.1826 36.8446 -86.4354 36.1608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0144793073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0417,-.0146;-.2184,-.8063,1.233;.6757,-1.1093,.0739;1.9482,-.3231,-.1414;1.5903,1.1555,.1347;.1109,1.2978,-.2779;-.3769,-1.1778,-.984;-.9309,-1.5819,1.5476;.2031,-.2471,2.0762;2.7696,-.6747,.5017;2.2802,-.457,-1.183;2.2532,1.8646,-.3849;1.696,1.3663,1.211;-.3909,2.1136,.2623;.0212,1.5289,-1.3513;-.0794,-.919,-2.0074;-1.1095,-1.9975,-.9407;-2.7931,.5437,.0131;-2.8886,1.0451,-.9531;-2.8322,1.1763,.903;-3.236,-.451,.0972; 3.2982453 1.7952480 1.5095520 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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4.427633 3.014048 3.129212 3.215298 3.722528 5.714583 5.308264 5.231156 4.719719 2.880649 3.277649 3.685337 3.193330 0.000000 2.733246 3.915926 4.288765 5.091738 4.610976 3.085467 3.353006 4.121008 4.517378 6.089717 5.388608 5.237653 5.081495 2.978190 2.975564 3.584977 3.522799 1.092691 0.000000 2.734221 3.297733 4.268069 5.117780 4.489070 3.172709 3.889787 3.412303 3.552526 5.912753 5.758961 5.290933 4.544247 2.691458 3.651138 4.520443 4.054732 1.092573 1.861524 0.000000 2.706529 3.242815 3.966071 5.190961 5.086871 3.794717 3.141949 2.947761 3.972102 6.022286 5.663583 5.976808 5.374080 3.833835 4.077192 3.823049 2.826719 1.092138 1.860604 1.860230 0.000000 C8H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0416,-.0145;-.2187,-.8067,1.2329;.6753,-1.1093,.0736;1.9482,-.3236,-.141;1.5907,1.1554,.1341;.1109,1.2981,-.277;-.377,-1.1772,-.9845;-.9313,-1.5822,1.5473;.203,-.2478,2.0762;2.7688,-.6752,.5031;2.2812,-.4583,-1.1821;2.2533,1.8637,-.387;1.6978,1.3672,1.21;-.3904,2.1131,.2648;.0199,1.5307,-1.3499;-.0793,-.9179,-2.0076;-1.1099,-1.9968,-.9418;-2.7928,.5436,.013;-2.8887,1.0439,-.9537;-2.8321,1.1773,.9022;-3.2357,-.451,.0983; 3.2983791 1.7952975 1.5095708 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 1 0.7871 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. 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. 6217 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=504445812. 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= 15753 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 1.35D-14 1.52D-09 XBig12= 2.05D-01 2.18D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.35D-14 1.52D-09 XBig12= 1.91D-02 3.46D-02. 60 vectors produced by pass 2 Test12= 1.35D-14 1.52D-09 XBig12= 8.66D-04 1.01D-02. 60 vectors produced by pass 3 Test12= 1.35D-14 1.52D-09 XBig12= 1.63D-05 7.51D-04. 60 vectors produced by pass 4 Test12= 1.35D-14 1.52D-09 XBig12= 1.50D-07 6.70D-05. 60 vectors produced by pass 5 Test12= 1.35D-14 1.52D-09 XBig12= 1.44D-09 4.02D-06. 60 vectors produced by pass 6 Test12= 1.35D-14 1.52D-09 XBig12= 1.26D-11 3.55D-07. 27 vectors produced by pass 7 Test12= 1.35D-14 1.52D-09 XBig12= 9.90D-14 2.48D-08. 2 vectors produced by pass 8 Test12= 1.35D-14 1.52D-09 XBig12= 7.33D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 449 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 110.166 -13.085 91.936 0.976 -0.052 85.682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03350 -0.00121 0.08007 -0.01211 0.01044 0.00739 0.00125 0.00201 -0.00027 0.00468 0.00035 -0.00017 -0.00012 -0.00147 -0.00031 -0.00031 0.00222 0.27174 -0.01013 -0.01012 -0.01046 37.66354 -1.36399 90.01316 -13.61111 11.74210 8.31336 1.40463 9.00494 -1.18705 20.93237 1.57249 -0.74240 -0.55172 -6.58725 -1.37499 -1.39591 9.90591 305.48258 -45.27706 -45.24989 -46.74718 13.43929 -0.48671 32.11893 -4.85678 4.18987 2.96641 0.50121 3.21319 -0.42357 7.46919 0.56110 -0.26491 -0.19687 -2.35050 -0.49063 -0.49809 3.53468 109.00378 -16.15598 -16.14628 -16.68055 12.56320 -0.45498 30.02516 -4.54018 3.91674 2.77304 0.46854 3.00372 -0.39596 6.98229 0.52453 -0.24764 -0.18403 -2.19727 -0.45865 -0.46562 3.30426 101.89802 -15.10280 -15.09374 -15.59318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.141431 0.008193 -0.089395 0.003156 -0.013888 0.008539 0.005058 0.004313 -0.000405 0.005775 0.002709 0.000341 -0.000393 0.004716 0.002746 -0.000985 0.004762 0.812640 -0.007186 -0.007453 0.008829 0.068807 0.003635 0.281079 0.000796 0.023494 -0.002008 0.016041 -0.003155 -0.003119 -0.002319 -0.001737 0.001651 0.001176 0.000694 -0.001050 -0.004526 0.000156 -0.370092 -0.031493 -0.016556 0.049895 0.072624 -0.011828 -0.191684 -0.003951 -0.009605 -0.006531 -0.021098 -0.001158 0.003524 -0.003456 -0.000973 -0.001992 -0.000783 -0.005410 -0.001696 0.005512 -0.004918 -0.442548 0.038679 0.024009 -0.058725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.073157 -0.030385 -0.232384 0.002285 -0.006291 0.002640 -0.039213 -0.001675 -0.001680 0.003090 0.002341 0.001854 0.001330 0.005176 0.001399 -0.002860 -0.000525 -0.299635 -0.014886 -0.011970 0.029239 0.003371 0.013486 0.032643 -0.000062 -0.006164 -0.003255 -0.007971 -0.001084 0.003013 0.001476 -0.004085 -0.001034 0.000926 0.000816 -0.002403 -0.002122 0.000349 -0.017187 0.004312 -0.000128 -0.004052 -0.003247 -0.012420 -0.068145 -0.001167 0.007254 -0.002671 0.011534 -0.004225 0.002786 0.000399 -0.002662 -0.000582 0.001916 0.000796 -0.001743 0.000289 0.003979 0.003984 -0.049635 0.058148 -0.008443 0.954 -0.2994 -0.0177 0.049 0.0975 0.994 0.2959 0.9491 -0.1077 -0.1645 0.0725 0.092 -22.068 9.725 12.343 -7.875 3.47 4.404 -7.361 3.244 4.117 1 C 13 0.6822 0.7311 -0.0094 -0.2275 0.2244 0.9476 0.6949 -0.6443 0.3194 -0.0246 -0.018 0.0426 -3.295 -2.416 5.712 -1.176 -0.862 2.038 -1.099 -0.806 1.905 2 C 13 0.6445 0.4022 0.6503 -0.6319 -0.1986 0.7492 -0.4305 0.8937 -0.1261 -0.2015 -0.2011 0.4026 -27.036 -26.992 54.029 -9.647 -9.632 19.279 -9.018 -9.004 18.022 3 C 13 -0.0705 0.2547 0.9644 -0.5322 0.8082 -0.2523 0.8437 0.531 -0.0786 -0.0043 -3.0E-4 0.0046 -0.571 -0.046 0.617 -0.204 -0.017 0.22 -0.19 -0.015 0.206 4 C 13 0.8257 0.0265 0.5635 -0.5333 -0.2887 0.7951 -0.1837 0.957 0.2243 -0.0183 -0.0081 0.0264 -2.455 -1.088 3.543 -0.876 -0.388 1.264 -0.819 -0.363 1.182 5 C 13 0.1251 0.3573 0.9256 -0.3177 0.8982 -0.3038 0.9399 0.2561 -0.2259 -0.008 -0.002 0.01 -1.074 -0.274 1.347 -0.383 -0.098 0.481 -0.358 -0.091 0.449 6 C 13 0.6999 0.6676 -0.2538 0.3126 0.0332 0.9493 -0.6422 0.7438 0.1854 -0.0295 -0.0233 0.0528 -3.953 -3.129 7.082 -1.41 -1.117 2.527 -1.318 -1.044 2.362 7 C 13 0.1752 0.7743 0.608 -0.0727 -0.6057 0.7924 0.9818 -0.183 -0.0499 -0.0069 0.0022 0.0047 -3.656 1.158 2.497 -1.304 0.413 0.891 -1.219 0.386 0.833 8 H 1 0.4841 0.7791 -0.3984 0.7808 -0.5901 -0.2053 0.395 0.2117 0.894 -0.0056 1.0E-4 0.0055 -2.981 0.039 2.942 -1.064 0.014 1.05 -0.994 0.013 0.981 9 H 1 -0.2162 0.2075 0.954 -0.2713 0.9259 -0.2629 0.9379 0.3157 0.1439 -0.0037 -0.0033 0.007 -1.976 -1.781 3.757 -0.705 -0.635 1.341 -0.659 -0.594 1.253 10 H 1 0.2646 0.5679 0.7794 -0.5956 0.7319 -0.331 0.7584 0.3766 -0.5319 -0.0043 -0.0024 0.0067 -2.294 -1.301 3.595 -0.818 -0.464 1.283 -0.765 -0.434 1.199 11 H 1 0.3778 -0.0401 0.925 0.7173 -0.619 -0.3198 0.5854 0.7844 -0.2051 -0.0024 -8.0E-4 0.0032 -1.275 -0.426 1.7 -0.455 -0.152 0.607 -0.425 -0.142 0.567 12 H 1 -0.0986 -0.4874 0.8676 0.9019 -0.4122 -0.1291 0.4205 0.7698 0.4802 -0.002 -0.0011 0.0031 -1.048 -0.605 1.653 -0.374 -0.216 0.59 -0.35 -0.202 0.551 13 H 1 -0.0256 -0.106 0.994 -0.5693 0.8189 0.0726 0.8217 0.5641 0.0813 -0.0055 -0.0028 0.0083 -2.943 -1.512 4.455 -1.05 -0.54 1.59 -0.982 -0.504 1.486 14 H 1 0.2145 0.5025 0.8375 -0.4984 0.7938 -0.3486 0.84 0.3427 -0.4207 -0.0034 -0.0012 0.0045 -1.791 -0.62 2.412 -0.639 -0.221 0.861 -0.598 -0.207 0.804 15 H 1 0.5034 0.8612 0.0701 0.8031 -0.4963 0.3299 -0.3189 0.1097 0.9414 -0.0062 -1.0E-4 0.0063 -3.294 -0.048 3.342 -1.176 -0.017 1.193 -1.099 -0.016 1.115 16 H 1 -0.0469 -0.4815 0.8752 0.1165 0.8675 0.4836 0.9921 -0.1246 -0.0154 -0.0071 0.0023 0.0048 -3.803 1.229 2.573 -1.357 0.439 0.918 -1.268 0.41 0.858 17 H 1 0.0371 0.0985 0.9944 0.2297 0.9676 -0.1044 0.9725 -0.2323 -0.0133 -0.4428 -0.4417 0.8845 -59.419 -59.266 118.685 -21.202 -21.148 42.35 -19.82 -19.769 39.589 18 C 13 0.213 0.8759 0.4329 0.966 -0.1224 -0.2276 0.1464 -0.4666 0.8722 -0.0596 -0.0063 0.066 -31.821 -3.37 35.191 -11.355 -1.202 12.557 -10.614 -1.124 11.739 19 H 1 0.1837 0.8073 -0.5608 0.9782 -0.0943 0.1848 -0.0963 0.5825 0.8071 -0.0597 -0.0063 0.066 -31.836 -3.374 35.21 -11.36 -1.204 12.564 -10.619 -1.126 11.745 20 H 1 3.58517633e-01 2.74923524e-01 -5.90363967e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 -0.001994777 0.000355597 0.000488321 0.003460336 0.005832016 0.000674034 -0.000778366 -0.000220705 0.002371176 -0.001102290 -0.003692993 0.004018639 -0.005840749 0.006132133 0.001377820 -0.001069046 -0.001882822 -0.005252029 0.001796644 -0.006022611 -0.001687717 -0.007584394 -0.000733622 0.000253043 0.002558516 -0.007214322 -0.001417298 0.000636619 -0.002398584 -0.006008804 0.002468020 0.005961462 -0.000782594 0.006128397 0.001029180 -0.000035039 -0.000355471 -0.006584080 -0.001265183 0.001044424 -0.004543609 0.004612092 0.002480800 0.005244013 0.002857064 0.004383921 0.006200137 0.001155511 -0.007086191 0.002241129 0.000811339 0.003461860 0.000947485 -0.007473901 0.004345114 0.005455008 0.004870656 0.001229434 -0.008272515 0.001781671 -0.008182803 0.002167703 -0.001348802 0.008272515 0.004005237 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7808 0.7804 open 1 1 1 -312.193408033059 -312.193409958916 -0.000001925856 -312.193410075752 -0.000000116836 -312.193410079197 -0.000000003445 -312.193410080456 -0.000000001259 -312.193410080546 -0.000000000090 -312.193410080576 -0.000000000030 -312.193410080577 -0.000000000002 -312.193410080584 -0.000000000007 -312.193410081 9 0.7804 3.082874917290e+02 -1.490694682463e+03 4.850128892197e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411479 LenY= 2147376813 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. 0.7804 (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 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03437 0.00001 0.07020 -0.01136 0.00954 0.00798 0.00280 0.00195 -0.00029 0.00422 0.00036 -0.00019 -0.00010 -0.00129 -0.00032 -0.00034 0.00214 0.29852 -0.01008 -0.01007 -0.01048 38.63477 0.00835 78.91427 -12.76791 10.72118 8.96640 3.14651 8.71051 -1.31171 18.88261 1.60474 -0.84488 -0.45990 -5.74946 -1.43555 -1.53764 9.56442 335.59382 -45.06602 -45.02948 -46.85498 13.78584 0.00298 28.15857 -4.55591 3.82558 3.19943 1.12275 3.10812 -0.46805 6.73778 0.57261 -0.30147 -0.16410 -2.05155 -0.51224 -0.54867 3.41282 119.74822 -16.08068 -16.06764 -16.71902 12.88717 0.00279 26.32297 -4.25892 3.57620 2.99087 1.04956 2.90551 -0.43754 6.29856 0.53529 -0.28182 -0.15341 -1.91781 -0.47885 -0.51290 3.19035 111.94205 -15.03240 -15.02022 -15.62914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 -0.117239 0.008606 -0.081873 0.003629 -0.011828 0.009047 0.005038 0.003473 -0.000265 0.005334 0.002884 0.000548 -0.000008 0.004538 0.002811 -0.000988 0.003789 0.818425 -0.007821 -0.008203 0.009484 0.056848 0.002979 0.257423 0.000046 0.020691 -0.002009 0.016046 -0.002376 -0.003296 -0.002228 -0.001846 0.001364 0.000868 0.001074 -0.001150 -0.004419 0.001068 -0.371372 -0.031055 -0.015475 0.048638 0.060391 -0.011585 -0.175549 -0.003674 -0.008863 -0.007038 -0.021084 -0.001097 0.003561 -0.003106 -0.001038 -0.001912 -0.000861 -0.005612 -0.001661 0.005407 -0.004857 -0.447053 0.038876 0.023678 -0.058122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 0.064637 -0.030812 -0.210533 0.001868 -0.005150 0.003965 -0.039852 -0.001830 -0.001584 0.002549 0.001977 0.001819 0.001388 0.005560 0.001815 -0.002848 -0.000795 -0.307227 -0.015352 -0.012631 0.030691 0.002271 0.015219 0.028608 -0.000143 -0.005322 -0.003602 -0.009887 -0.000570 0.003509 0.001368 -0.003765 -0.000947 0.001052 0.000973 -0.002773 -0.002682 0.000063 -0.015643 0.005517 -0.001137 -0.004236 -0.002703 -0.013794 -0.060446 -0.000735 0.006303 -0.002903 0.013423 -0.004677 0.002382 0.000329 -0.002260 -0.000572 0.001743 0.000999 -0.001982 0.000565 0.004216 0.003672 -0.049413 0.058178 -0.008683 0.9493 -0.3141 -0.0151 0.0465 0.0926 0.9946 0.311 0.9449 -0.1025 -0.1387 0.0602 0.0784 -18.607 8.084 10.522 -6.639 2.885 3.755 -6.207 2.697 3.51 1 C 13 0.6768 0.7361 -0.0108 -0.2472 0.241 0.9385 0.6934 -0.6325 0.3451 -0.0251 -0.0191 0.0443 -3.375 -2.568 5.943 -1.204 -0.916 2.12 -1.126 -0.857 1.982 2 C 13 0.1441 0.2014 0.9688 0.8921 0.3973 -0.2153 -0.4283 0.8953 -0.1225 -0.1839 -0.1825 0.3664 -24.673 -24.495 49.168 -8.804 -8.741 17.544 -8.23 -8.171 16.401 3 C 13 -0.0317 0.2013 0.979 -0.3996 0.8953 -0.197 0.9161 0.3975 -0.0521 -0.0038 -6.0E-4 0.0044 -0.513 -0.084 0.597 -0.183 -0.03 0.213 -0.171 -0.028 0.199 4 C 13 0.8005 0.0094 0.5993 -0.5732 -0.2799 0.7701 -0.175 0.96 0.2187 -0.0159 -0.0072 0.0231 -2.13 -0.965 3.095 -0.76 -0.344 1.104 -0.71 -0.322 1.032 5 C 13 0.113 0.345 0.9318 -0.3803 0.8814 -0.2803 0.9179 0.3227 -0.2308 -0.0085 -0.0028 0.0113 -1.147 -0.375 1.523 -0.409 -0.134 0.543 -0.383 -0.125 0.508 6 C 13 0.6987 0.6742 -0.2395 0.3218 0.0029 0.9468 -0.639 0.7386 0.2149 -0.03 -0.0244 0.0544 -4.029 -3.275 7.304 -1.438 -1.169 2.606 -1.344 -1.092 2.436 7 C 13 0.1699 0.7513 0.6377 -0.5106 -0.4864 0.7091 0.8429 -0.446 0.301 -0.0068 0.0025 0.0042 -3.606 1.345 2.261 -1.287 0.48 0.807 -1.203 0.449 0.754 8 H 1 0.496 0.7736 -0.3944 0.7336 -0.6163 -0.2863 0.4646 0.1473 0.8732 -0.0055 -3.0E-4 0.0058 -2.948 -0.162 3.11 -1.052 -0.058 1.11 -0.983 -0.054 1.038 9 H 1 -0.2089 0.1964 0.958 -0.2467 0.9373 -0.246 0.9463 0.2878 0.1474 -0.0033 -0.003 0.0063 -1.78 -1.593 3.373 -0.635 -0.568 1.204 -0.594 -0.531 1.125 10 H 1 0.257 0.5798 0.7732 -0.5604 0.7412 -0.3696 0.7874 0.3383 -0.5153 -0.004 -0.0022 0.0062 -2.126 -1.181 3.307 -0.759 -0.422 1.18 -0.709 -0.394 1.103 11 H 1 0.3331 -0.0187 0.9427 0.7042 -0.6599 -0.2619 0.627 0.7511 -0.2067 -0.0022 -8.0E-4 0.003 -1.193 -0.429 1.622 -0.426 -0.153 0.579 -0.398 -0.143 0.541 12 H 1 -0.1356 -0.4701 0.8721 0.8525 -0.5038 -0.1391 0.5048 0.7247 0.4691 -0.002 -0.001 0.003 -1.048 -0.533 1.581 -0.374 -0.19 0.564 -0.349 -0.178 0.527 13 H 1 -0.0276 -0.1224 0.9921 -0.5985 0.797 0.0817 0.8007 0.5915 0.0953 -0.0058 -0.003 0.0088 -3.075 -1.6 4.675 -1.097 -0.571 1.668 -1.026 -0.534 1.559 14 H 1 0.214 0.5137 0.8309 -0.5376 0.7721 -0.3389 0.8156 0.3742 -0.4414 -0.0036 -0.0015 0.0051 -1.921 -0.824 2.745 -0.686 -0.294 0.979 -0.641 -0.275 0.916 15 H 1 0.5168 0.8525 0.0786 0.7684 -0.5024 0.3963 -0.3774 0.1444 0.9147 -0.0061 -5.0E-4 0.0066 -3.251 -0.272 3.523 -1.16 -0.097 1.257 -1.085 -0.091 1.175 16 H 1 -0.039 -0.463 0.8855 0.5585 0.7248 0.4035 0.8286 -0.5103 -0.2303 -0.0071 0.0028 0.0043 -3.769 1.495 2.274 -1.345 0.534 0.811 -1.257 0.499 0.758 17 H 1 0.0354 0.095 0.9949 0.2337 0.9671 -0.1006 0.9717 -0.2361 -0.012 -0.4473 -0.446 0.8933 -60.018 -59.85 119.868 -21.416 -21.356 42.772 -20.02 -19.964 39.984 18 C 13 0.2162 0.8766 0.43 0.963 -0.1188 -0.2421 0.1611 -0.4664 0.8698 -0.0591 -0.0073 0.0664 -31.523 -3.903 35.426 -11.248 -1.393 12.641 -10.515 -1.302 11.817 19 H 1 0.1871 0.8049 -0.5631 0.976 -0.0873 0.1996 -0.1116 0.5869 0.8019 -0.0591 -0.0073 0.0664 -31.538 -3.898 35.436 -11.254 -1.391 12.644 -10.52 -1.3 11.82 20 H 1 PT3864.700S Tue Apr 23 17:15:22 2024 -10.32007 -10.31027 -10.30888 -10.30823 -10.30160 -10.30078 -10.29833 -10.28632 -1.02600 -0.87479 -0.80470 -0.77968 -0.75152 -0.69835 -0.63917 -0.60720 -0.58022 -0.55761 -0.50942 -0.50689 -0.49068 -0.47712 -0.47660 -0.45030 -0.44896 -0.42801 -0.42274 -0.40926 -0.39306 -0.33257 -0.22823 0.11881 0.13426 0.15691 0.16275 0.17807 0.19154 0.19492 0.20510 0.21011 0.22656 0.23872 0.24239 0.25751 0.26411 0.26868 0.27884 0.30652 0.31246 0.32552 0.35256 0.38126 0.41588 0.45869 0.49510 0.50959 0.51139 0.54371 0.54930 0.56143 0.59476 0.60877 0.62235 0.63899 0.65731 0.67140 0.70186 0.70252 0.71724 0.72593 0.73197 0.73553 0.74332 0.75065 0.75836 0.76411 0.76819 0.77081 0.77617 0.78544 0.79177 0.79733 0.80011 0.81458 0.82472 0.83442 0.83684 0.88208 0.92914 0.96176 1.00031 1.01467 1.07010 1.12346 1.16121 1.20897 1.24908 1.26141 1.31188 1.35782 1.40243 1.41435 1.42684 1.48128 1.55694 1.56671 1.59170 1.60873 1.65028 1.66280 1.70863 1.72311 1.73646 1.76017 1.79551 1.81415 1.82341 1.83073 1.83897 1.84824 1.86498 1.88110 1.89025 1.89724 1.91909 1.93300 1.94656 1.95373 1.97975 1.98144 1.99851 2.01922 2.03774 2.06437 2.09157 2.11066 2.13272 2.16511 2.17693 2.19353 2.20952 2.22354 2.23092 2.30478 2.32815 2.34277 2.35779 2.41827 2.42588 2.47497 2.47863 2.48666 2.51583 2.53276 2.58341 2.63627 2.65735 2.70903 2.72932 2.74606 2.76940 2.81272 2.85369 2.90080 2.93558 2.94696 2.98011 2.99359 3.00003 3.01246 3.01786 3.02874 3.04152 3.07689 3.13326 3.17286 3.23238 -10.32128 -10.30987 -10.30859 -10.30419 -10.30187 -10.30060 -10.29814 -10.27540 -1.02172 -0.87391 -0.80253 -0.77792 -0.71827 -0.69704 -0.63677 -0.60186 -0.57919 -0.55642 -0.50807 -0.50543 -0.48923 -0.46688 -0.46611 -0.44909 -0.44359 -0.42642 -0.41853 -0.40888 -0.38958 -0.29352 0.03123 0.12499 0.14788 0.15732 0.17025 0.17961 0.19205 0.19579 0.20666 0.21235 0.22842 0.24352 0.24675 0.25856 0.26453 0.27100 0.28197 0.30706 0.31700 0.32818 0.35422 0.38269 0.41697 0.45908 0.49657 0.51089 0.51271 0.54578 0.55509 0.59396 0.60361 0.61106 0.63037 0.64143 0.66082 0.67478 0.70351 0.70431 0.71926 0.72970 0.73342 0.73659 0.74654 0.75232 0.76001 0.76660 0.77088 0.77484 0.77708 0.79000 0.79372 0.80062 0.80535 0.81657 0.82709 0.83977 0.84198 0.88426 0.93073 0.96697 1.00190 1.02831 1.07224 1.12675 1.16319 1.21591 1.25207 1.27032 1.31330 1.36304 1.41113 1.41648 1.42980 1.48586 1.55897 1.56937 1.59054 1.61103 1.65055 1.66496 1.70943 1.72522 1.74028 1.76166 1.79760 1.81567 1.82507 1.83265 1.83969 1.85171 1.86693 1.88187 1.89216 1.90396 1.92028 1.93829 1.94744 1.95726 1.98161 1.98311 1.99982 2.02043 2.03978 2.06654 2.09400 2.13140 2.14276 2.17833 2.19834 2.20750 2.21662 2.22817 2.23471 2.30527 2.32917 2.34682 2.35936 2.41928 2.42713 2.48114 2.50153 2.50368 2.51788 2.53443 2.58464 2.63745 2.65850 2.71030 2.73065 2.74706 2.77071 2.81535 2.85421 2.91997 2.93745 2.94800 2.98193 2.99727 3.00414 3.02747 3.02803 3.03199 3.04233 3.07724 3.13364 3.17323 3.23346 2-A. 3.60029676e-01 2.68283129e-01 -5.87585807e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9151 0.6819 -0.1493 1.1510 -53.5042 -52.3440 -48.8278 2.2212 -0.1956 0.2756 -1.9455 -0.7853 2.7309 2.2212 -0.1956 0.2756 15.3480 5.8318 -0.9595 -3.9876 -2.8040 0.0578 1.3011 1.4298 -0.1807 0.1372 -805.8025 -375.3886 -205.6431 15.2472 0.6213 11.0940 0.8335 0.0809 1.5600 -185.6322 -159.0157 -95.5451 -1.9041 -2.2203 -0.0568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -312.1934101 0.780388 0. 0.750215 5.198E-9 2.883E-6 0.7613233,1.8126236,-2.5739469,0.291589,0.132566,0.8486933 C01 [X(C8H13)] 0.4353753 -0.041659 -0.1173145 0.000002751 0.000002717 -0.000010969 -0.000003226 -0.000003820 -0.000000710 0.000001111 -0.000001581 0.000006846 0.000000660 -0.000000161 -0.000002444 0.000003342 -0.000001768 -0.000000278 0.000000663 -0.000000361 0.000002607 -0.000002162 0.000003727 -0.000000038 0.000003515 -0.000000365 -0.000000134 -0.000002002 0.000002928 0.000001218 -0.000000066 -0.000000078 0.000002037 -0.000000647 -0.000002980 -0.000000125 -0.000001901 -0.000000380 0.000000404 0.000001472 0.000002867 0.000001263 -0.000000705 0.000001888 -0.000000950 -0.000000923 -0.000001798 -0.000001049 -0.000001962 -0.000002646 -0.000001219 0.000003156 -0.000000705 -0.000000978 -0.000004099 -0.000000431 0.000009233 -0.000002579 -0.000002113 -0.000003355 -0.000000849 0.000005388 -0.000001169 0.000004451 -0.000000330 -0.000000189 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.751,.003,.9468;-1.4584,-.8746,-.0477;-.7994,.3201,-.6586;.6222,.239,-1.1647;1.4105,-.5617,-.1025;.7227,-.2404,1.2403;-1.1939,1.3231,.3757;-2.5564,-.8867,-.0006;-1.0294,-1.8616,-.2553;.6844,-.2264,-2.1604;1.0258,1.2589,-1.2647;2.4875,-.3329,-.1009;1.3243,-1.6396,-.3134;.8584,-1.0464,1.9759;1.1445,.6719,1.6915;-.5277,2.1815,.5242;-2.2591,1.5798,.4762;-1.7004,-.2504,3.0327;-1.1154,.4647,3.616;-1.5133,-1.3103,3.2206;-2.7281,.0326,2.7949; Gaussian 16 GINC-N6382 HUILINGS Title Card Required ES64L-G16RevA.03 57 C1[X(C8H13)] 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 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.751,.003,.9468;-1.4584,-.8746,-.0477;-.7994,.3201,-.6586;.6222,.239,-1.1647;1.4105,-.5617,-.1025;.7227,-.2404,1.2403;-1.1939,1.3231,.3757;-2.5564,-.8867,-.0006;-1.0294,-1.8616,-.2553;.6844,-.2264,-2.1604;1.0258,1.2589,-1.2647;2.4875,-.3329,-.1009;1.3243,-1.6396,-.3134;.8584,-1.0464,1.9759;1.1445,.6719,1.6915;-.5277,2.1815,.5242;-2.2591,1.5798,.4762;-1.7004,-.2504,3.0327;-1.1154,.4647,3.616;-1.5133,-1.3103,3.2206;-2.7281,.0326,2.7949; 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 17 18 19 20 21 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940564.1.pod_smp.q/Gau-38906.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 18 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 1.5032 1.6372 1.5223 1.505 2.3057 1.4949 1.0991 1.096 1.5112 1.4939 1.5462 1.1009 1.1014 1.5425 1.101 1.1018 1.0996 1.1016 1.0966 1.1003 1.0927 1.0926 1.0921 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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 1 19 19 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 119.3253 97.0394 109.9134 104.3953 153.667 119.8883 101.9271 108.5727 116.6253 117.8335 117.8235 118.0176 112.9027 106.8712 120.5748 97.8867 121.0893 106.1 112.2533 108.9884 111.946 110.8016 106.7735 105.2401 113.0818 109.5858 113.0556 109.6113 106.2632 107.2854 111.4453 108.4934 112.0011 110.9976 106.6052 117.1545 117.0556 117.3116 118.3932 113.1546 100.9865 101.0524 99.3263 116.8276 116.7725 116.7453 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 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 2 3 3 3 6 6 6 7 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 19 20 21 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 15 161.1618 21.9638 -68.653 152.149 44.057 -95.141 -0.0315 178.3087 40.4715 -82.4688 160.4579 -19.0868 -142.0271 100.8995 -78.5408 158.5189 41.4456 161.6656 38.7253 -78.348 -151.5539 69.1401 -21.7501 -161.056 94.6469 -44.659 -177.8597 61.7199 -58.0653 -123.7285 115.8511 -3.9341 54.6284 -65.792 174.4228 -72.8355 166.7441 46.9589 -160.1438 66.4371 -18.9488 -152.3679 18.9679 141.5425 -100.3872 -42.3947 80.1799 -161.7498 80.4492 -156.9763 -38.906 151.7135 -66.8243 18.6208 160.083 -30.9451 -154.8162 86.841 -153.7143 82.4147 -35.9282 87.2142 -36.6568 -154.9997 31.3335 153.9297 -87.0431 155.2212 -82.1826 36.8446 -86.4354 36.1608 155.188 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|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. saddle point 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. -0.04149 0.00034 0.00252 0.00373 0.00629 0.01450 0.01872 0.02408 0.02487 0.02557 0.02728 0.02861 0.03027 0.03104 0.03316 0.03555 0.03784 0.03908 0.04054 0.04138 0.04643 0.04914 0.05084 0.05208 0.05635 0.05756 0.06112 0.06226 0.06326 0.07024 0.07109 0.08098 0.09357 0.10004 0.13859 0.14450 0.18360 0.21882 0.23464 0.24091 0.26203 0.28396 0.28875 0.32073 0.33683 0.33867 0.33984 0.34022 0.34179 0.34295 0.34356 0.34541 0.35349 0.35604 0.36442 0.36767 0.36846 R5 R2 D2 A41 A43 1 0.81941 -0.27599 -0.10853 -0.10567 -0.10566 D17 D23 A42 D3 D22 Angle between quadratic step and forces= 89.38 degrees. 1 2 0.00005337 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.84066 3.09382 2.87669 2.84407 4.35719 2.82494 2.07708 2.07123 2.85570 2.82302 2.92190 2.08035 2.08131 2.91490 2.08065 2.08202 2.07787 2.08181 2.07232 2.07922 2.06489 2.06466 2.06384 2.08262 1.69366 1.91835 1.82204 2.68199 2.09245 1.77896 1.89495 2.03550 2.05658 2.05641 2.05980 1.97052 1.86525 2.10443 1.70845 2.11341 1.85179 1.95919 1.90221 1.95383 1.93385 1.86355 1.83679 1.97365 1.91263 1.97319 1.91308 1.85464 1.87248 1.94509 1.89357 1.95479 1.93727 1.86061 2.04473 2.04300 2.04747 2.06635 1.97492 1.76255 1.76370 1.73357 2.03903 2.03807 2.03759 2.81280 0.38334 -1.19822 2.65550 0.76894 -1.66052 -0.00055 3.11207 0.70636 -1.43935 2.80052 -0.33313 -2.47884 1.76103 -1.37080 2.76668 0.72336 2.82160 0.67588 -1.36743 -2.64512 1.20672 -0.37961 -2.81096 1.65190 -0.77945 -3.10424 1.07722 -1.01343 -2.15947 2.02198 -0.06866 0.95345 -1.14829 3.04425 -1.27122 2.91023 0.81959 -2.79504 1.15955 -0.33072 -2.65932 0.33105 2.47038 -1.75209 -0.73993 1.39940 -2.82307 1.40410 -2.73975 -0.67904 2.64790 -1.16630 0.32499 2.79398 -0.54009 -2.70205 1.51566 -2.68282 1.43841 -0.62706 1.52217 -0.63978 -2.70526 0.54687 2.68658 -1.51919 2.70912 -1.43436 0.64306 -1.50858 0.63112 2.70854 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00015 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00009 0.00010 0.00009 0.00010 0.00011 0.00010 0.00010 0.00011 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00011 0.00001 0.00004 0.00000 0.00001 -0.00015 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00004 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00009 0.00010 0.00009 0.00010 0.00011 0.00010 0.00010 0.00011 -0.00009 -0.00009 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00011 2.84066 3.09385 2.87669 2.84408 4.35704 2.82493 2.07707 2.07122 2.85569 2.82301 2.92191 2.08034 2.08130 2.91491 2.08064 2.08201 2.07786 2.08181 2.07231 2.07921 2.06487 2.06465 2.06383 2.08261 1.69365 1.91836 1.82204 2.68200 2.09243 1.77897 1.89497 2.03549 2.05658 2.05641 2.05980 1.97052 1.86526 2.10443 1.70845 2.11340 1.85181 1.95918 1.90221 1.95382 1.93385 1.86355 1.83680 1.97364 1.91264 1.97318 1.91308 1.85464 1.87251 1.94507 1.89356 1.95478 1.93728 1.86061 2.04473 2.04300 2.04748 2.06635 1.97492 1.76257 1.76371 1.73357 2.03902 2.03806 2.03758 2.81281 0.38336 -1.19824 2.65549 0.76894 -1.66051 -0.00055 3.11209 0.70640 -1.43931 2.80057 -0.33307 -2.47878 1.76110 -1.37073 2.76675 0.72344 2.82164 0.67593 -1.36737 -2.64510 1.20675 -0.37962 -2.81096 1.65190 -0.77943 -3.10433 1.07712 -1.01352 -2.15957 2.02188 -0.06877 0.95336 -1.14838 3.04417 -1.27130 2.91014 0.81950 -2.79503 1.15956 -0.33072 -2.65931 0.33100 2.47033 -1.75215 -0.73998 1.39935 -2.82313 1.40405 -2.73981 -0.67910 2.64789 -1.16631 0.32499 2.79397 -0.54001 -2.70196 1.51576 -2.68273 1.43851 -0.62696 1.52227 -0.63968 -2.70514 0.54679 2.68649 -1.51929 2.70903 -1.43446 0.64295 -1.50868 0.63102 2.70843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000263 0.000053 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.956334e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 18 18 18 2 3 6 7 18 3 8 9 4 7 5 10 11 6 12 13 14 15 16 17 19 20 21 1.5032 1.6372 1.5223 1.505 2.3057 1.4949 1.0991 1.096 1.5112 1.4939 1.5462 1.1009 1.1014 1.5425 1.101 1.1018 1.0996 1.1016 1.0966 1.1003 1.0927 1.0926 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 6 6 7 1 1 3 3 8 1 2 2 4 3 3 3 5 5 10 4 4 4 6 6 12 1 1 1 5 5 14 1 1 3 3 16 1 1 1 19 19 20 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 6 7 18 6 18 7 18 18 8 9 8 9 9 4 4 7 7 5 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 119.3253 97.0394 109.9134 104.3953 153.667 119.8883 101.9271 108.5727 116.6253 117.8335 117.8235 118.0176 112.9027 106.8712 120.5748 97.8867 121.0893 106.1 112.2533 108.9884 111.946 110.8016 106.7735 105.2401 113.0818 109.5858 113.0556 109.6113 106.2632 107.2854 111.4453 108.4934 112.0011 110.9976 106.6052 117.1545 117.0556 117.3116 118.3932 113.1546 100.9865 101.0524 99.3263 116.8276 116.7725 116.7453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 7 7 18 18 6 18 2 2 2 3 3 3 7 7 7 18 18 18 2 2 6 6 18 18 2 2 2 3 3 3 6 6 6 7 7 7 8 8 9 9 1 1 1 2 2 2 7 7 7 2 2 4 4 3 3 3 10 10 10 11 11 11 4 4 4 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 8 9 4 4 5 14 15 5 14 15 5 14 15 5 14 15 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 19 20 21 4 7 4 7 5 10 11 5 10 11 5 10 11 16 17 16 17 6 12 13 6 12 13 6 12 13 1 14 15 1 14 15 1 14 161.1618 21.9638 -68.653 152.149 44.057 -95.141 -0.0315 178.3087 40.4715 -82.4688 160.4579 -19.0868 -142.0271 100.8995 -78.5408 158.5189 41.4456 161.6656 38.7253 -78.348 -151.5539 69.1401 -21.7501 -161.056 94.6469 -44.659 -177.8597 61.7199 -58.0653 -123.7285 115.8511 -3.9341 54.6284 -65.792 174.4228 -72.8355 166.7441 46.9589 -160.1438 66.4371 -18.9488 -152.3679 18.9679 141.5425 -100.3872 -42.3947 80.1799 -161.7498 80.4492 -156.9763 -38.906 151.7135 -66.8243 18.6208 160.083 -30.9451 -154.8162 86.841 -153.7143 82.4147 -35.9282 87.2142 -36.6568 -154.9997 31.3335 153.9297 -87.0431 155.2212 -82.1826 36.8446 -86.4354 36.1608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 185 A 177 A 177 291 185 31 30 385.2153598951 21 21 21 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 -0.0144684618 0.000000 1.503210 0.000000 1.637177 1.494893 0.000000 2.529828 2.610845 1.511170 0.000000 2.468207 2.886382 2.443423 1.546204 0.000000 1.522279 2.611216 2.497374 2.454370 1.542501 0.000000 1.505016 2.253714 1.493877 2.616626 3.250273 2.620252 0.000000 2.224564 1.099145 2.230843 3.567387 3.981514 3.565176 2.623256 0.000000 2.235954 1.096047 2.230548 2.822642 2.768795 2.816974 3.250833 1.829511 0.000000 3.430474 3.078174 2.180727 1.100871 2.207935 3.401006 3.515837 3.950188 3.039839 0.000000 3.102432 3.493364 2.140040 1.101381 2.193933 2.935093 2.760829 4.362763 3.870402 1.767703 0.000000 3.420316 3.983212 3.397188 2.222132 1.101032 2.218514 4.064795 5.075221 3.837876 2.739388 2.454572 0.000000 2.931494 2.898157 2.910282 2.178698 1.101755 2.175770 3.949001 3.965489 2.364902 2.412122 3.065194 1.762265 0.000000 2.179522 3.080873 3.399388 3.401602 2.204341 1.099559 3.519520 3.948775 3.034245 4.220391 3.980381 2.734206 2.410383 0.000000 2.143559 3.491592 3.070079 2.935637 2.193342 1.101648 2.761090 4.357643 3.864510 3.981956 3.016271 2.454790 3.065148 1.764934 0.000000 2.230281 3.245399 2.222068 2.819225 3.416777 2.818128 1.096625 3.715473 4.147987 3.804482 2.542577 3.975483 4.328113 3.800994 2.537286 0.000000 2.232062 2.634305 2.237292 3.576650 4.287988 3.576089 1.100276 2.529671 3.726984 4.344891 3.731509 5.149935 4.881524 4.343346 3.726384 1.833600 0.000000 2.305724 3.152305 3.842269 4.822053 4.427633 3.014048 3.129212 3.215298 3.722528 5.714583 5.308264 5.231156 4.719719 2.880649 3.277649 3.685337 3.193330 0.000000 2.733246 3.915926 4.288765 5.091738 4.610976 3.085467 3.353006 4.121008 4.517378 6.089717 5.388608 5.237653 5.081495 2.978190 2.975564 3.584977 3.522799 1.092691 0.000000 2.734221 3.297733 4.268069 5.117780 4.489070 3.172709 3.889787 3.412303 3.552526 5.912753 5.758961 5.290933 4.544247 2.691458 3.651138 4.520443 4.054732 1.092573 1.861524 0.000000 2.706529 3.242815 3.966071 5.190961 5.086871 3.794717 3.141949 2.947761 3.972102 6.022286 5.663583 5.976808 5.374080 3.833835 4.077192 3.823049 2.826719 1.092138 1.860604 1.860230 0.000000 C8H13(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;8;9;10;11;12;13;14;15;16;17;19;20;21/rA:21nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.5627,-.0416,-.0145;-.2187,-.8067,1.2329;.6753,-1.1093,.0736;1.9482,-.3236,-.141;1.5907,1.1554,.1341;.1109,1.2981,-.277;-.377,-1.1772,-.9845;-.9313,-1.5822,1.5473;.203,-.2478,2.0762;2.7688,-.6752,.5031;2.2812,-.4583,-1.1821;2.2533,1.8637,-.387;1.6978,1.3672,1.21;-.3904,2.1131,.2648;.0199,1.5307,-1.3499;-.0793,-.9179,-2.0076;-1.1099,-1.9968,-.9418;-2.7928,.5436,.013;-2.8887,1.0439,-.9537;-2.8321,1.1773,.9022;-3.2357,-.451,.0983; 3.2983791 1.7952975 1.5095708 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= 185 185 185 185 185 MxSgAt= 21 MxSgA2= 21. 1 open 1 1 1 -312.193410080576 -312.193410081 1 0.7804 3.082874919748e+02 -1.490694679673e+03 4.850128861841e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147411479 LenY= 2147376813 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. 0.7804 Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111 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. 6217 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=504445812. 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= 15753 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.35D-14 1.52D-09 XBig12= 9.94D+01 5.11D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.35D-14 1.52D-09 XBig12= 1.47D+01 8.61D-01. 63 vectors produced by pass 2 Test12= 1.35D-14 1.52D-09 XBig12= 4.94D-01 1.68D-01. 63 vectors produced by pass 3 Test12= 1.35D-14 1.52D-09 XBig12= 1.21D-02 1.58D-02. 63 vectors produced by pass 4 Test12= 1.35D-14 1.52D-09 XBig12= 1.44D-04 1.45D-03. 63 vectors produced by pass 5 Test12= 1.35D-14 1.52D-09 XBig12= 1.35D-06 1.36D-04. 63 vectors produced by pass 6 Test12= 1.35D-14 1.52D-09 XBig12= 1.24D-08 1.13D-05. 26 vectors produced by pass 7 Test12= 1.35D-14 1.52D-09 XBig12= 8.16D-11 8.99D-07. 4 vectors produced by pass 8 Test12= 1.35D-14 1.52D-09 XBig12= 5.50D-13 1.17D-07. 1 vectors produced by pass 9 Test12= 1.35D-14 1.52D-09 XBig12= 3.89D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.841 -7.601 81.956 0.461 0.228 75.710 108.461 -11.797 92.301 0.868 0.020 87.128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.03437 0.00001 0.07020 -0.01136 0.00954 0.00798 0.00280 0.00195 -0.00029 0.00422 0.00036 -0.00019 -0.00010 -0.00129 -0.00032 -0.00034 0.00214 0.29852 -0.01008 -0.01007 -0.01048 38.63484 0.00835 78.91435 -12.76793 10.72120 8.96637 3.14648 8.71051 -1.31172 18.88263 1.60474 -0.84488 -0.45991 -5.74945 -1.43555 -1.53763 9.56443 335.59365 -45.06597 -45.02943 -46.85493 13.78587 0.00298 28.15860 -4.55591 3.82559 3.19942 1.12274 3.10813 -0.46805 6.73779 0.57261 -0.30148 -0.16411 -2.05155 -0.51224 -0.54867 3.41283 119.74816 -16.08066 -16.06762 -16.71901 12.88720 0.00279 26.32300 -4.25892 3.57621 2.99086 1.04955 2.90551 -0.43754 6.29857 0.53528 -0.28182 -0.15341 -1.91781 -0.47885 -0.51290 3.19035 111.94199 -15.03239 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-0.000570 0.003509 0.001368 -0.003765 -0.000947 0.001052 0.000973 -0.002773 -0.002682 0.000063 -0.015643 0.005517 -0.001137 -0.004236 -0.002703 -0.013794 -0.060446 -0.000735 0.006303 -0.002903 0.013423 -0.004677 0.002382 0.000329 -0.002260 -0.000572 0.001743 0.000999 -0.001982 0.000565 0.004216 0.003672 -0.049413 0.058177 -0.008683 0.9493 -0.3141 -0.0151 0.0465 0.0926 0.9946 0.311 0.9449 -0.1025 -0.1387 0.0602 0.0784 -18.607 8.084 10.522 -6.639 2.885 3.755 -6.207 2.697 3.51 1 C 13 0.6768 0.7361 -0.0108 -0.2472 0.241 0.9385 0.6934 -0.6325 0.3451 -0.0251 -0.0191 0.0443 -3.375 -2.568 5.943 -1.204 -0.916 2.12 -1.126 -0.857 1.982 2 C 13 0.1441 0.2014 0.9688 0.8921 0.3973 -0.2153 -0.4283 0.8953 -0.1225 -0.1839 -0.1825 0.3664 -24.673 -24.495 49.168 -8.804 -8.741 17.544 -8.23 -8.171 16.401 3 C 13 -0.0317 0.2013 0.979 -0.3996 0.8953 -0.197 0.9161 0.3975 -0.0521 -0.0038 -6.0E-4 0.0044 -0.513 -0.084 0.597 -0.183 -0.03 0.213 -0.171 -0.028 0.199 4 C 13 0.8005 0.0094 0.5993 -0.5732 -0.2799 0.7701 -0.175 0.96 0.2187 -0.0159 -0.0072 0.0231 -2.13 -0.965 3.095 -0.76 -0.344 1.104 -0.71 -0.322 1.032 5 C 13 0.113 0.345 0.9318 -0.3803 0.8814 -0.2803 0.9179 0.3227 -0.2308 -0.0085 -0.0028 0.0113 -1.147 -0.375 1.523 -0.409 -0.134 0.543 -0.383 -0.125 0.508 6 C 13 0.6987 0.6742 -0.2395 0.3218 0.0029 0.9468 -0.639 0.7386 0.2149 -0.03 -0.0244 0.0544 -4.029 -3.275 7.304 -1.438 -1.169 2.606 -1.344 -1.092 2.436 7 C 13 0.1699 0.7513 0.6377 -0.5106 -0.4864 0.7091 0.8429 -0.446 0.301 -0.0068 0.0025 0.0042 -3.606 1.345 2.261 -1.287 0.48 0.807 -1.203 0.449 0.754 8 H 1 0.496 0.7736 -0.3944 0.7336 -0.6163 -0.2863 0.4646 0.1473 0.8732 -0.0055 -3.0E-4 0.0058 -2.948 -0.162 3.11 -1.052 -0.058 1.11 -0.983 -0.054 1.038 9 H 1 -0.2089 0.1964 0.958 -0.2467 0.9373 -0.246 0.9463 0.2878 0.1474 -0.0033 -0.003 0.0063 -1.78 -1.593 3.373 -0.635 -0.568 1.204 -0.594 -0.531 1.125 10 H 1 0.257 0.5798 0.7732 -0.5604 0.7412 -0.3696 0.7874 0.3383 -0.5153 -0.004 -0.0022 0.0062 -2.126 -1.181 3.307 -0.759 -0.422 1.18 -0.709 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