Gaussian 16 GINC-N1960 HUILINGS Title Card Required ES64L-G16RevA.03 17-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 30 30 172 (5D, 7F) def2SVP 54 54 54 54 54 C1[X(C8H12)] C1[X(C8H12)] C1[X(C8H12)] C1[X(C8H12)] C1[X(C8H12)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.3344,.2739,1.4254;-1.0236,-.2731,.0118;-1.8707,-1.428,-.5739;-.8573,-2.4594,.037;.1034,.3663,-.8339;1.1189,-.6697,-.2344;-.0272,-1.2835,.6046;-.3125,-.7528,2.0298;-2.3664,.133,1.7485;-1.0715,1.3216,1.5748;-2.8844,-1.4939,-.1775;-1.9301,-1.4385,-1.6627;-1.2809,-3.1208,.7934;-.333,-3.0734,-.6961;.3173,1.4071,-.5888;-.0405,.2937,-1.9124;1.9266,-.2307,.3522;1.5596,-1.3497,-.9641;.5477,-.3012,2.5251;-.749,-1.4862,2.7086; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/8891512.1.pod_smp.q/Gau-9216.inp" -scrdir="/work/8891512.1.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 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 2 8 9 10 3 5 7 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 1.5473 1.5697 1.0905 1.0905 1.5473 1.5473 1.5379 1.5697 1.0905 1.0904 1.5473 1.0905 1.0905 1.5697 1.0904 1.0904 1.5474 1.0905 1.0905 1.5474 1.0905 1.0905 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 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 A47 A48 2 2 2 8 8 9 1 1 1 3 3 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 9 10 9 10 10 3 5 7 5 7 7 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 89.4141 114.527 114.6079 114.6805 114.7519 108.1595 119.9806 119.9707 90.589 120.0173 90.5873 90.5891 89.4101 114.6079 114.517 114.7678 114.6711 108.1651 89.4099 114.6876 114.7524 114.5107 114.6173 108.1619 89.4107 114.4857 114.6451 114.6563 114.7812 108.161 89.4093 114.7671 114.6752 114.6219 114.5049 108.1615 90.5916 90.5896 90.5896 119.9968 119.9768 119.9948 89.4063 114.6787 114.7657 114.5167 114.6158 108.1575 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 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 5 7 3 5 7 3 5 7 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 91.2646 -90.773 0.2467 -25.7572 152.2051 -116.7751 -151.6154 26.347 117.3667 -0.2452 116.6225 -117.2436 116.6384 -126.4938 -0.3599 -117.2356 -0.3679 125.766 -90.7684 26.3673 152.2245 91.2702 -151.5941 -25.7369 0.2504 117.3862 -116.7566 91.2902 -25.6938 -151.5504 -90.7482 152.2678 26.4112 0.2705 -116.7134 117.4299 119.737 -120.2556 -0.2503 -0.254 119.7533 -120.2414 -120.2818 -0.2744 119.7309 -0.2489 116.6159 -117.2478 -117.2408 -0.376 125.7603 116.6194 -126.5158 -0.3795 0.2504 -90.772 91.2724 -116.7737 152.2039 -25.7517 117.3709 26.3485 -151.6071 -0.2688 -117.2759 116.5864 116.5614 -0.4456 -126.5834 -117.3059 125.6871 -0.4507 0.2705 91.2941 -90.7507 117.4082 -151.5682 26.387 -116.7381 -25.7145 152.2407 0.2467 -116.7669 117.38 -90.7764 152.21 26.3568 91.2679 -25.7457 -151.5988 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|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 180 A 172 A 284 180 391.0476242056 20 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 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.01079 0.01083 0.02327 0.03011 0.03184 0.03184 0.03228 0.03229 0.03272 0.03961 0.04820 0.04820 0.04821 0.04821 0.04825 0.05020 0.05718 0.05718 0.05825 0.06202 0.06336 0.06339 0.07318 0.07318 0.07886 0.07895 0.07929 0.08670 0.11539 0.11541 0.12615 0.13363 0.21740 0.22855 0.25061 0.25183 0.25186 0.26626 0.27860 0.27881 0.28257 0.34756 0.34757 0.34758 0.34758 0.34758 0.34759 0.34759 0.34761 0.34761 0.34762 0.34845 0.35415 -1.81454584e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A47 A48 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.92205 2.95832 2.07967 2.07969 2.92210 2.92209 2.88913 2.95843 2.07968 2.07967 2.92209 2.07969 2.07965 2.95867 2.07967 2.07967 2.92207 2.07966 2.07969 2.92206 2.07970 2.07965 1.55896 1.99897 2.00058 2.00490 2.00621 1.88323 2.09437 2.09394 1.58264 2.09415 1.58265 1.58269 1.55894 2.00054 1.99903 2.00617 2.00491 1.88325 1.55894 2.00491 2.00616 1.99898 2.00060 1.88326 1.55889 1.99891 2.00056 2.00496 2.00626 1.88325 1.55890 2.00631 2.00491 2.00064 1.99883 1.88326 1.58266 1.58270 1.58263 2.09407 2.09436 2.09402 1.55895 2.00497 2.00616 1.99902 2.00051 1.88323 1.59419 -1.58849 0.00287 -0.45118 2.64932 -2.04250 -2.64179 0.45871 2.05007 -0.00284 2.03726 -2.04488 2.03719 -2.20589 -0.00485 -2.04497 -0.00488 2.19617 -1.58844 0.45870 2.64935 1.59425 -2.64180 -0.45115 0.00287 2.05001 -2.04252 1.59428 -0.45111 -2.64168 -1.58840 2.64940 0.45883 0.00295 -2.04244 2.05017 2.09170 -2.09717 -0.00290 -0.00291 2.09141 -2.09752 -2.09730 -0.00299 2.09128 -0.00284 2.03719 -2.04498 -2.04491 -0.00488 2.19614 2.03725 -2.20591 -0.00489 0.00287 -1.58850 1.59419 -2.04250 2.64931 -0.45119 2.05002 0.45864 -2.64186 -0.00292 -2.04511 2.03693 2.03703 -0.00517 -2.20632 -2.04501 2.19598 -0.00517 0.00295 1.59431 -1.58838 2.05024 -2.64159 0.45892 -2.04237 -0.45101 2.64949 0.00287 -2.04259 2.05000 -1.58846 2.64926 0.45867 1.59423 -0.45123 -2.64182 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00006 -0.00000 -0.00000 -0.00002 -0.00003 -0.00009 -0.00010 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00008 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00004 0.00000 -0.00000 -0.00000 0.00009 0.00009 0.00016 0.00015 -0.00038 0.00003 -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00009 0.00011 0.00012 0.00017 -0.00039 0.00000 0.00015 0.00014 0.00011 0.00008 -0.00038 -0.00000 0.00013 0.00006 0.00018 0.00012 -0.00038 -0.00000 0.00014 0.00017 0.00007 0.00011 -0.00038 -0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00000 0.00017 0.00014 0.00011 0.00007 -0.00038 -0.00007 -0.00008 -0.00007 -0.00027 -0.00028 -0.00027 0.00011 0.00011 0.00011 0.00007 0.00023 -0.00004 0.00020 0.00036 0.00009 -0.00006 0.00009 -0.00018 -0.00008 0.00008 -0.00029 -0.00007 0.00009 -0.00028 -0.00007 0.00009 -0.00029 -0.00007 -0.00031 0.00008 -0.00008 -0.00031 0.00007 -0.00008 -0.00031 0.00007 0.00010 0.00009 0.00007 0.00007 0.00005 0.00004 0.00010 0.00008 0.00007 0.00007 0.00023 -0.00006 -0.00006 0.00010 -0.00018 0.00023 0.00038 0.00010 -0.00007 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-0.00022 -0.00020 -0.00028 -0.00019 -0.00031 -0.00039 -0.00030 2.92201 2.95837 2.07969 2.07967 2.92206 2.92204 2.88929 2.95851 2.07967 2.07968 2.92206 2.07968 2.07967 2.95846 2.07968 2.07966 2.92204 2.07967 2.07968 2.92200 2.07968 2.07968 1.55897 1.99900 2.00043 2.00501 2.00621 1.88323 2.09420 2.09414 1.58261 2.09412 1.58264 1.58263 1.55895 2.00046 1.99897 2.00618 2.00500 1.88327 1.55895 2.00500 2.00618 1.99901 2.00044 1.88327 1.55896 1.99893 2.00048 2.00500 2.00620 1.88327 1.55896 2.00624 2.00496 2.00051 1.99890 1.88327 1.58264 1.58263 1.58262 2.09409 2.09418 2.09419 1.55897 2.00504 2.00617 1.99898 2.00044 1.88324 1.59393 -1.58864 0.00264 -0.45158 2.64903 -2.04287 -2.64208 0.45853 2.04981 -0.00261 2.03747 -2.04459 2.03749 -2.20562 -0.00449 -2.04458 -0.00450 2.19663 -1.58862 0.45851 2.64907 1.59395 -2.64210 -0.45154 0.00265 2.04979 -2.04284 1.59396 -0.45152 -2.64206 -1.58862 2.64909 0.45855 0.00268 -2.04279 2.04985 2.09175 -2.09710 -0.00267 -0.00269 2.09164 -2.09711 -2.09705 -0.00272 2.09171 -0.00262 2.03747 -2.04458 -2.04461 -0.00452 2.19662 2.03743 -2.20566 -0.00453 0.00265 -1.58864 1.59394 -2.04284 2.64905 -0.45156 2.04978 0.45849 -2.64212 -0.00265 -2.04471 2.03731 2.03736 -0.00470 -2.20586 -2.04467 2.19646 -0.00471 0.00268 1.59399 -1.58859 2.04990 -2.64198 0.45862 -2.04275 -0.45144 2.64916 0.00264 -2.04291 2.04978 -1.58866 2.64898 0.45848 1.59393 -0.45162 -2.64212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.001212 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.759140e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 2 8 9 10 3 5 7 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 1.5463 1.5655 1.1005 1.1005 1.5463 1.5463 1.5289 1.5655 1.1005 1.1005 1.5463 1.1005 1.1005 1.5657 1.1005 1.1005 1.5463 1.1005 1.1005 1.5463 1.1005 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 2 2 2 8 8 9 1 1 1 3 3 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 9 10 9 10 10 3 5 7 5 7 7 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 89.3216 114.5327 114.625 114.8721 114.9476 107.9011 119.9985 119.9737 90.6785 119.9859 90.679 90.6816 89.3205 114.6227 114.536 114.945 114.8731 107.9023 89.3204 114.8727 114.9446 114.5331 114.6261 107.9026 89.3179 114.5293 114.6239 114.8755 114.9504 107.9023 89.3182 114.9529 114.8726 114.6283 114.5245 107.9026 90.6796 90.6817 90.6782 119.9814 119.9982 119.9785 89.3213 114.8764 114.9448 114.5353 114.621 107.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 5 7 3 5 7 3 5 7 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 91.3403 -91.014 0.1644 -25.8508 151.795 -117.0267 -151.3635 26.2823 117.4606 -0.1625 116.7264 -117.163 116.7226 -126.3884 -0.2779 -117.1683 -0.2794 125.8312 -91.0109 26.2813 151.7967 91.3436 -151.3642 -25.8488 0.1647 117.4569 -117.0277 91.3456 -25.8467 -151.3572 -91.0084 151.7994 26.2889 0.1691 -117.0232 117.4663 119.8457 -120.1589 -0.1664 -0.1667 119.8287 -120.1788 -120.1666 -0.1712 119.8213 -0.1628 116.7223 -117.1685 -117.1649 -0.2797 125.8294 116.7258 -126.3891 -0.28 0.1647 -91.0146 91.3402 -117.0266 151.7941 -25.8511 117.4572 26.278 -151.3672 -0.1672 -117.1762 116.7072 116.713 -0.296 -126.4126 -117.1704 125.8206 -0.296 0.1691 91.3471 -91.0072 117.4703 -151.3517 26.294 -117.0191 -25.8411 151.8046 0.1644 -117.0319 117.4564 -91.012 151.7917 26.2801 91.3427 -25.8536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0139674618 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;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.3344,.2739,1.4254;-1.0236,-.2731,.0118;-1.8707,-1.428,-.5739;-.8573,-2.4595,.037;.1034,.3663,-.8339;1.1189,-.6697,-.2344;-.0272,-1.2835,.6046;-.3125,-.7528,2.0298;-2.3664,.133,1.7484;-1.0715,1.3216,1.5748;-2.8844,-1.4939,-.1775;-1.9301,-1.4385,-1.6627;-1.2809,-3.1208,.7935;-.333,-3.0734,-.6961;.3173,1.4071,-.5888;-.0405,.2937,-1.9124;1.9266,-.2307,.3522;1.5596,-1.3497,-.9641;.5477,-.3012,2.5251;-.749,-1.4862,2.7086; 0.000000 1.547256 0.000000 2.679743 1.547346 0.000000 3.102648 2.192773 1.569711 0.000000 2.679603 1.547340 2.680310 3.109059 0.000000 3.108709 2.192778 3.102903 2.679995 1.569706 0.000000 2.192698 1.537858 2.192731 1.547290 2.192760 1.547351 0.000000 1.569699 2.192780 3.108592 2.679728 3.102662 2.680024 1.547355 0.000000 1.090467 2.232472 2.841807 3.453626 3.580890 4.089416 2.964235 2.254450 0.000000 1.090463 2.233440 3.579886 4.087405 2.845124 3.469315 2.969544 2.255306 1.766191 0.000000 2.845443 2.233532 1.090478 2.255520 3.580256 4.087685 2.969743 3.469327 2.573803 3.779397 0.000000 3.580935 2.232418 1.090448 2.254332 2.842395 3.453631 2.964030 4.089200 3.780988 4.340074 1.766251 0.000000 3.453419 2.964195 2.254564 1.090491 4.089590 3.581059 2.232326 2.841470 3.560580 4.515429 2.482032 3.046990 0.000000 4.087478 2.969726 2.255332 1.090474 3.469974 2.845877 2.233592 3.579948 4.515682 5.001765 3.045182 2.481461 1.766247 0.000000 2.840671 2.232032 3.581226 4.089186 1.090441 2.254145 2.963477 3.452436 3.779972 2.572413 4.340038 3.781706 4.996705 4.528668 0.000000 3.579875 2.233947 2.847048 3.470920 1.090445 2.255652 2.970361 4.087851 4.340227 3.778878 3.780712 2.575610 4.529862 3.591972 1.766173 0.000000 3.469928 2.970047 4.087819 3.580037 2.255491 1.090458 2.233688 2.846110 4.528925 3.590634 5.002165 4.515791 4.340018 3.779614 2.481448 3.045084 0.000000 4.089150 2.963859 3.453301 2.841665 2.254399 1.090475 2.232299 3.581137 4.996988 4.528189 4.515401 3.560056 3.780815 2.573868 3.047002 2.482028 1.766217 0.000000 2.254440 2.964185 4.089261 3.580921 3.453389 2.841985 2.232450 1.090483 3.046895 2.481581 4.528325 4.997041 3.780602 4.340143 3.559182 4.515656 2.574433 3.781247 0.000000 2.255480 2.969792 3.469362 2.845491 4.087533 3.580131 2.233630 1.090472 2.481848 3.045158 3.590171 4.528300 2.573503 3.779484 4.514561 5.002404 3.779927 4.340202 1.766190 0.000000 C8H12 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 96.0856 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.1753,-1.0047,-.7827;0,-.0001,-.7644;1.4578,-.5153,-.7828;1.4564,-.5196,.7827;-.2827,1.5201,-.7828;-.2781,1.5209,.7828;.0001,-.0001,.7644;-1.1782,-1.0013,.7828;-.9391,-1.976,-1.243;-2.0966,-.6243,-1.2494;1.5891,-1.5033,-1.2495;2.1807,.175,-1.2432;1.5821,-1.5113,1.243;2.1814,.1643,1.2493;-1.2421,1.8008,-1.2431;.5072,2.1277,-1.2497;-1.2327,1.8069,1.2498;.5182,2.1254,1.243;-2.0997,-.6141,1.2432;-.9485,-1.9711,1.2495; 2.6333393 2.6329438 2.1972409 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 7.90927996e-05 -5.76558425e-05 4.86724318e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005990246 -0.006844366 -0.002369210 0.003579518 -0.003647985 0.002082441 0.007840930 -0.000418167 0.005071052 -0.001549651 0.009160913 -0.000723102 0.000523490 -0.007255351 0.005953750 -0.009035271 0.002539250 0.000369009 -0.003553016 0.003610107 -0.002145507 -0.003776234 0.002829388 -0.008169226 -0.006339476 -0.000746763 0.001827925 0.001456582 0.006430014 0.000787142 -0.006199582 -0.000241441 0.002317754 -0.000460187 0.000102415 -0.006632622 -0.002404135 -0.004066058 0.004631634 0.003312848 -0.003793040 -0.004320401 0.001133265 0.006403162 0.001413344 -0.001031181 -0.000348235 -0.006557717 0.004965517 0.002504219 0.003631806 0.002742186 -0.004235903 -0.004294626 0.005308112 0.002575823 0.003006607 -0.002503962 -0.004557980 0.004119946 0.009160913 0.004315223 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -311.662015776180 -311.662016735466 -0.000000959286 -311.662016783450 -0.000000047984 -311.662016791748 -0.000000008298 -311.662016792292 -0.000000000543 -311.662016792348 -0.000000000056 -311.662016792356 -0.000000000008 -311.662016792 7 3.078131849643e+02 -1.501662744740e+03 4.912606817425e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147415280 LenY= 2147382439 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) PT743.500S Sat May 17 13:41:58 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H 0.126539 -0.474126 0.126623 0.126568 0.126595 0.126574 -0.474178 0.126503 0.015710 0.015753 0.015792 0.015696 0.015718 0.015767 0.015656 0.015824 0.015774 0.015720 0.015703 0.015788 -0.00000 -10.29232 -10.29232 -10.29232 -10.29232 -10.29226 -10.29223 -10.28380 -10.28377 -0.99528 -0.84521 -0.84518 -0.77109 -0.68869 -0.68376 -0.68375 -0.57212 -0.57211 -0.52997 -0.50791 -0.50788 -0.50194 -0.49138 -0.45830 -0.45828 -0.40827 -0.40102 -0.40099 -0.35780 -0.35777 -0.29916 0.13125 0.14724 0.14725 0.14760 0.18053 0.18054 0.20077 0.20673 0.21376 0.21377 0.23160 0.25786 0.25787 0.29603 0.29606 0.31190 0.31873 0.32178 0.32178 0.41699 0.45160 0.45161 0.45560 0.47162 0.47163 0.52575 0.58023 0.58027 0.58574 0.58578 0.63325 0.63822 0.65947 0.65950 0.66856 0.71246 0.71250 0.72229 0.72854 0.73709 0.73711 0.74118 0.74119 0.76320 0.78397 0.78547 0.78547 0.81614 0.81615 0.84095 0.84101 0.85613 0.85614 0.85984 0.86734 0.88666 0.95450 0.95457 1.02915 1.18659 1.22935 1.22947 1.24823 1.24827 1.28507 1.29284 1.29287 1.36110 1.43729 1.54578 1.54580 1.54952 1.65362 1.65364 1.68749 1.71140 1.71148 1.72643 1.72646 1.81154 1.81155 1.81509 1.82185 1.86890 1.86891 1.88998 1.90116 1.90621 1.90625 1.91197 1.91203 1.91866 1.93189 1.93192 1.98060 1.98062 1.99588 2.03640 2.05705 2.05706 2.13182 2.14893 2.14959 2.14961 2.19802 2.21109 2.22706 2.22708 2.26256 2.26258 2.36914 2.36916 2.38544 2.40885 2.40890 2.48233 2.52369 2.52372 2.53211 2.53526 2.61864 2.61867 2.70980 2.70982 2.78913 2.84685 2.84690 2.86277 2.89530 2.89542 2.98299 2.98305 2.99111 2.99872 2.99882 3.02525 3.04028 3.04036 3.07172 3.15879 3.24799 3.24801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H 0.116297 -0.463486 0.116311 0.116303 0.116234 0.116238 -0.463494 0.116309 0.019060 0.019148 0.019140 0.019068 0.019062 0.019145 0.019076 0.019153 0.019162 0.019066 0.019071 0.019137 -0.00000 5.15723888e-05 -5.90073623e-05 2.36474645e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0001 0.0000 0.0002 -49.4182 -49.4198 -51.8434 0.0002 -0.0002 -0.0000 0.8090 0.8073 -1.6163 0.0002 -0.0002 -0.0000 -2.2149 -3.6427 0.0001 2.2163 3.6391 0.0002 -0.0006 0.0015 -0.0003 -0.0005 -405.9777 -405.9044 -298.8401 0.0007 0.0548 0.0008 -0.0341 -0.0020 -0.0003 -135.3130 -113.9782 -113.9648 0.0338 -0.0557 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -311.6620168 5.277E-9 3.238E-5 -0.1560616,-0.1771504,0.333212,0.767286,-0.4496577,0.4568357 C01 [X(C8H12)] -0.000056 -0.0000543 0.0000078 -0.000056480 -0.000030636 0.000011690 -0.000004319 0.000114251 -0.000043590 -0.000033054 0.000016122 -0.000004436 -0.000025367 -0.000032691 0.000065761 0.000045453 -0.000057767 0.000023940 -0.000061763 0.000009096 -0.000085343 0.000115914 -0.000007193 0.000036684 0.000005859 -0.000016819 0.000002827 -0.000013920 0.000004466 -0.000001094 0.000014216 -0.000008116 -0.000021188 0.000007584 0.000009246 0.000015545 0.000002921 0.000012147 -0.000007281 0.000006598 0.000002198 0.000001033 0.000021450 0.000012200 -0.000007583 -0.000000271 0.000005363 0.000003777 -0.000005417 -0.000021528 0.000003518 -0.000010842 0.000011219 0.000018997 -0.000000584 0.000002375 0.000000623 0.000001537 -0.000007182 -0.000011552 -0.000009516 -0.000016750 -0.000002328 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.3319,.273,1.4254;-1.0207,-.2761,.0138;-1.8693,-1.4284,-.5719;-.8574,-2.4572,.0353;.1036,.3636,-.8335;1.117,-.668,-.2335;-.0302,-1.2806,.603;-.3143,-.7525,2.0283;-2.3746,.1356,1.7496;-1.068,1.331,1.5744;-2.8927,-1.4931,-.1725;-1.9338,-1.4359,-1.6705;-1.2809,-3.128,.798;-.3264,-3.0769,-.703;.316,1.4159,-.591;-.0441,.2904,-1.9216;1.9322,-.2268,.3598;1.5657,-1.3558,-.9661;.555,-.3015,2.5303;-.7532,-1.494,2.7129; Gaussian 16 GINC-N1960 HUILINGS Title Card Required ES64L-G16RevA.03 54 C1[X(C8H12)] 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 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.3319,.273,1.4254;-1.0207,-.2761,.0138;-1.8693,-1.4284,-.5719;-.8574,-2.4572,.0353;.1036,.3636,-.8335;1.117,-.668,-.2335;-.0302,-1.2806,.603;-.3143,-.7525,2.0283;-2.3746,.1356,1.7496;-1.068,1.331,1.5744;-2.8927,-1.4931,-.1725;-1.9338,-1.4359,-1.6705;-1.2809,-3.128,.798;-.3264,-3.0769,-.703;.316,1.4159,-.591;-.0441,.2904,-1.9216;1.9322,-.2268,.3598;1.5657,-1.3558,-.9661;.555,-.3015,2.5303;-.7532,-1.494,2.7129; 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 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 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/8891512.1.pod_smp.q/Gau-9217.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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 2 8 9 10 3 5 7 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 1.5463 1.5655 1.1005 1.1005 1.5463 1.5463 1.5289 1.5655 1.1005 1.1005 1.5463 1.1005 1.1005 1.5657 1.1005 1.1005 1.5463 1.1005 1.1005 1.5463 1.1005 1.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A47 A48 2 2 2 8 8 9 1 1 1 3 3 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 9 10 9 10 10 3 5 7 5 7 7 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 89.3216 114.5327 114.625 114.8721 114.9476 107.9011 119.9985 119.9737 90.6785 119.9859 90.679 90.6816 89.3205 114.6227 114.536 114.945 114.8731 107.9023 89.3204 114.8727 114.9446 114.5331 114.6261 107.9026 89.3179 114.5293 114.6239 114.8755 114.9504 107.9023 89.3182 114.9529 114.8726 114.6283 114.5245 107.9026 90.6796 90.6817 90.6782 119.9814 119.9982 119.9785 89.3213 114.8764 114.9448 114.5353 114.621 107.9012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 5 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 5 7 3 5 7 3 5 7 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 91.3403 -91.014 0.1644 -25.8508 151.795 -117.0267 -151.3635 26.2823 117.4606 -0.1625 116.7264 -117.163 116.7226 -126.3884 -0.2779 -117.1683 -0.2794 125.8312 -91.0109 26.2813 151.7967 91.3436 -151.3642 -25.8488 0.1647 117.4569 -117.0277 91.3456 -25.8467 -151.3572 -91.0084 151.7994 26.2889 0.1691 -117.0232 117.4663 119.8457 -120.1589 -0.1664 -0.1667 119.8287 -120.1788 -120.1666 -0.1712 119.8213 -0.1628 116.7223 -117.1685 -117.1649 -0.2797 125.8294 116.7258 -126.3891 -0.28 0.1647 -91.0146 91.3402 -117.0266 151.7941 -25.8511 117.4572 26.278 -151.3672 -0.1672 -117.1762 116.7072 116.713 -0.296 -126.4126 -117.1704 125.8206 -0.296 0.1691 91.3471 -91.0072 117.4703 -151.3517 26.294 -117.0191 -25.8411 151.8046 0.1644 -117.0319 117.4564 -91.012 151.7917 26.2801 91.3427 -25.8536 -151.3652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00461 0.00464 0.01767 0.01768 0.01818 0.02187 0.02665 0.03525 0.03529 0.03637 0.04087 0.04091 0.04233 0.04303 0.04304 0.04689 0.04695 0.04841 0.04926 0.04931 0.04951 0.05985 0.06001 0.06085 0.06350 0.06978 0.07125 0.07129 0.08874 0.08881 0.10460 0.10487 0.19204 0.19235 0.21446 0.21669 0.21707 0.27169 0.27187 0.27879 0.29281 0.33799 0.33912 0.33923 0.33955 0.34115 0.34127 0.34147 0.34185 0.34195 0.34235 0.34246 0.34353 Angle between quadratic step and forces= 82.51 degrees. 1 2 3 0.00340036 0.00000666 0.00000000 0.00000579 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A47 A48 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.92205 2.95832 2.07967 2.07969 2.92210 2.92209 2.88913 2.95843 2.07968 2.07967 2.92209 2.07969 2.07965 2.95867 2.07967 2.07967 2.92207 2.07966 2.07969 2.92206 2.07970 2.07965 1.55896 1.99897 2.00058 2.00490 2.00621 1.88323 2.09437 2.09394 1.58264 2.09415 1.58265 1.58269 1.55894 2.00054 1.99903 2.00617 2.00491 1.88325 1.55894 2.00491 2.00616 1.99898 2.00060 1.88326 1.55889 1.99891 2.00056 2.00496 2.00626 1.88325 1.55890 2.00631 2.00491 2.00064 1.99883 1.88326 1.58266 1.58270 1.58263 2.09407 2.09436 2.09402 1.55895 2.00497 2.00616 1.99902 2.00051 1.88323 1.59419 -1.58849 0.00287 -0.45118 2.64932 -2.04250 -2.64179 0.45871 2.05007 -0.00284 2.03726 -2.04488 2.03719 -2.20589 -0.00485 -2.04497 -0.00488 2.19617 -1.58844 0.45870 2.64935 1.59425 -2.64180 -0.45115 0.00287 2.05001 -2.04252 1.59428 -0.45111 -2.64168 -1.58840 2.64940 0.45883 0.00295 -2.04244 2.05017 2.09170 -2.09717 -0.00290 -0.00291 2.09141 -2.09752 -2.09730 -0.00299 2.09128 -0.00284 2.03719 -2.04498 -2.04491 -0.00488 2.19614 2.03725 -2.20591 -0.00489 0.00287 -1.58850 1.59419 -2.04250 2.64931 -0.45119 2.05002 0.45864 -2.64186 -0.00292 -2.04511 2.03693 2.03703 -0.00517 -2.20632 -2.04501 2.19598 -0.00517 0.00295 1.59431 -1.58838 2.05024 -2.64159 0.45892 -2.04237 -0.45101 2.64949 0.00287 -2.04259 2.05000 -1.58846 2.64926 0.45867 1.59423 -0.45123 -2.64182 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00005 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 0.00002 -0.00001 -0.00001 -0.00007 0.00028 0.00013 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00032 0.00002 -0.00000 -0.00005 0.00004 -0.00002 -0.00006 -0.00003 0.00004 0.00004 0.00069 -0.00092 0.00077 -0.00072 0.00010 -0.00044 0.00051 -0.00003 -0.00007 -0.00002 -0.00010 0.00003 -0.00085 0.00063 -0.00057 0.00060 0.00013 0.00003 0.00070 -0.00066 0.00073 -0.00096 0.00012 0.00011 0.00075 -0.00094 0.00061 -0.00064 0.00010 0.00010 -0.00075 0.00073 -0.00100 0.00081 0.00010 -0.00003 -0.00010 -0.00003 0.00001 -0.00042 0.00042 0.00004 0.00053 -0.00050 0.00065 -0.00085 0.00010 -0.00294 -0.00277 -0.00289 -0.00398 -0.00381 -0.00393 -0.00393 -0.00376 -0.00388 0.00286 0.00373 0.00390 0.00383 0.00470 0.00487 0.00403 0.00491 0.00508 -0.00284 -0.00366 -0.00367 -0.00303 -0.00384 -0.00385 -0.00290 -0.00371 -0.00373 -0.00306 -0.00397 -0.00393 -0.00290 -0.00381 -0.00377 -0.00298 -0.00388 -0.00385 0.00250 0.00251 0.00292 0.00294 0.00295 0.00336 0.00301 0.00302 0.00343 0.00287 0.00386 0.00408 0.00394 0.00493 0.00515 0.00372 0.00471 0.00493 -0.00290 -0.00277 -0.00296 -0.00387 -0.00374 -0.00393 -0.00384 -0.00371 -0.00389 0.00294 0.00418 0.00407 0.00398 0.00522 0.00510 0.00409 0.00533 0.00521 -0.00298 -0.00307 -0.00290 -0.00400 -0.00409 -0.00392 -0.00403 -0.00411 -0.00395 -0.00289 -0.00365 -0.00362 -0.00283 -0.00359 -0.00356 -0.00301 -0.00377 -0.00374 -0.00004 0.00008 0.00002 -0.00001 -0.00001 -0.00007 0.00028 0.00013 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00031 0.00002 -0.00000 -0.00005 0.00004 -0.00002 -0.00006 -0.00003 0.00004 0.00003 0.00069 -0.00092 0.00077 -0.00071 0.00010 -0.00044 0.00051 -0.00003 -0.00007 -0.00002 -0.00010 0.00003 -0.00085 0.00063 -0.00057 0.00060 0.00013 0.00003 0.00071 -0.00066 0.00073 -0.00096 0.00012 0.00011 0.00075 -0.00094 0.00061 -0.00064 0.00010 0.00010 -0.00075 0.00073 -0.00100 0.00081 0.00010 -0.00003 -0.00010 -0.00003 0.00001 -0.00042 0.00042 0.00004 0.00054 -0.00050 0.00066 -0.00085 0.00010 -0.00294 -0.00277 -0.00289 -0.00398 -0.00381 -0.00393 -0.00393 -0.00376 -0.00388 0.00286 0.00373 0.00391 0.00383 0.00470 0.00488 0.00403 0.00491 0.00508 -0.00284 -0.00365 -0.00367 -0.00303 -0.00384 -0.00385 -0.00290 -0.00371 -0.00373 -0.00306 -0.00397 -0.00393 -0.00290 -0.00380 -0.00377 -0.00298 -0.00388 -0.00385 0.00250 0.00251 0.00292 0.00294 0.00295 0.00336 0.00301 0.00302 0.00343 0.00287 0.00386 0.00408 0.00394 0.00493 0.00515 0.00372 0.00471 0.00493 -0.00290 -0.00277 -0.00296 -0.00387 -0.00374 -0.00393 -0.00384 -0.00371 -0.00390 0.00294 0.00418 0.00407 0.00398 0.00522 0.00510 0.00409 0.00533 0.00521 -0.00298 -0.00307 -0.00290 -0.00400 -0.00409 -0.00392 -0.00402 -0.00412 -0.00394 -0.00289 -0.00365 -0.00362 -0.00283 -0.00359 -0.00356 -0.00301 -0.00377 -0.00374 2.92201 2.95841 2.07969 2.07968 2.92209 2.92202 2.88940 2.95856 2.07967 2.07969 2.92209 2.07967 2.07969 2.95835 2.07969 2.07967 2.92202 2.07969 2.07967 2.92201 2.07968 2.07969 1.55899 1.99967 1.99967 2.00567 2.00550 1.88333 2.09393 2.09445 1.58260 2.09408 1.58263 1.58259 1.55896 1.99969 1.99966 2.00560 2.00552 1.88338 1.55896 2.00561 2.00551 1.99971 1.99964 1.88338 1.55900 1.99966 1.99963 2.00557 2.00562 1.88335 1.55900 2.00555 2.00563 1.99965 1.99964 1.88335 1.58263 1.58260 1.58260 2.09408 2.09394 2.09444 1.55899 2.00551 2.00567 1.99967 1.99966 1.88333 1.59125 -1.59126 -0.00002 -0.45516 2.64552 -2.04643 -2.64572 0.45495 2.04620 0.00002 2.04099 -2.04098 2.04102 -2.20119 0.00002 -2.04094 0.00003 2.20125 -1.59128 0.45504 2.64568 1.59122 -2.64564 -0.45500 -0.00003 2.04630 -2.04625 1.59122 -0.45508 -2.64562 -1.59130 2.64559 0.45506 -0.00003 -2.04632 2.04632 2.09420 -2.09466 0.00002 0.00003 2.09435 -2.09415 -2.09430 0.00003 2.09471 0.00003 2.04105 -2.04090 -2.04097 0.00005 2.20129 2.04097 -2.20120 0.00005 -0.00003 -1.59127 1.59123 -2.04637 2.64557 -0.45511 2.04618 0.45493 -2.64575 0.00003 -2.04093 2.04099 2.04101 0.00005 -2.20121 -2.04092 2.20131 0.00005 -0.00003 1.59124 -1.59127 2.04625 -2.64567 0.45500 -2.04639 -0.45513 2.64555 -0.00002 -2.04625 2.04638 -1.59129 2.64567 0.45511 1.59122 -0.45500 -2.64556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.012265 0.003400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.570809e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 180 A 172 A 172 284 180 30 30 390.9408190490 20 20 20 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 -0.0139578084 0.000000 1.546282 0.000000 2.678242 1.546309 0.000000 3.100276 2.187360 1.565532 0.000000 2.677901 1.546302 2.678089 3.104071 0.000000 3.103947 2.187395 3.100128 2.678017 1.565660 0.000000 2.187323 1.528859 2.187353 1.546302 2.187398 1.546295 0.000000 1.565477 2.187323 3.104154 2.678238 3.100019 2.677966 1.546289 0.000000 1.100514 2.239477 2.844412 3.458780 3.586791 4.095028 2.969202 2.260768 0.000000 1.100525 2.240598 3.586510 4.094338 2.847082 3.469646 2.973353 2.261687 1.779560 0.000000 2.847563 2.240590 1.100519 2.261700 3.586378 4.094209 2.973330 3.469885 2.572037 3.789016 0.000000 3.587068 2.239540 1.100512 2.260828 2.844223 3.458603 2.969262 4.095193 3.789522 4.351338 1.779568 0.000000 3.458794 2.969249 2.260835 1.100526 4.095138 3.586887 2.239509 2.844425 3.571083 4.531100 2.492564 3.063198 0.000000 4.094311 2.973353 2.261685 1.100505 3.469781 2.847253 2.240614 3.586508 4.531058 5.016601 3.062054 2.492553 1.779571 0.000000 2.843827 2.239455 3.586918 4.095091 1.100516 2.260975 2.969221 3.458317 3.788960 2.571228 4.351209 3.789350 5.012625 4.539887 0.000000 3.586220 2.240594 2.847358 3.469844 1.100514 2.261877 2.973452 4.094152 4.351136 3.788511 3.788795 2.571769 4.539967 3.592103 1.779567 0.000000 3.469775 2.973509 4.094274 3.586324 2.261902 1.100508 2.240637 2.847281 4.539892 3.592036 5.016620 4.530942 4.351214 3.788664 2.492870 3.062253 0.000000 4.094953 2.969156 3.458363 2.843890 2.260945 1.100522 2.239397 3.586803 5.012502 4.539742 4.530664 3.570622 3.789032 2.571371 3.063432 2.492781 1.779570 0.000000 2.260833 2.969277 4.095224 3.587064 3.458493 2.844058 2.239529 1.100532 3.063182 2.492622 4.540035 5.012735 3.789517 4.351336 3.570592 4.530823 2.571624 3.789200 0.000000 2.261638 2.973274 3.469847 2.847511 4.094101 3.586261 2.240541 1.100505 2.492483 3.062050 3.592087 4.539966 2.571999 3.788978 4.530606 5.016498 3.788704 4.351101 1.779560 0.000000 C8H12 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 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-1.1753,-1.0047,-.7827;0,-.0001,-.7644;1.4578,-.5153,-.7828;1.4564,-.5196,.7827;-.2827,1.5201,-.7828;-.2781,1.5209,.7828;.0001,-.0001,.7644;-1.1782,-1.0013,.7828;-.9391,-1.976,-1.243;-2.0966,-.6243,-1.2494;1.5891,-1.5033,-1.2495;2.1807,.175,-1.2432;1.5821,-1.5113,1.243;2.1814,.1643,1.2493;-1.2421,1.8008,-1.2431;.5072,2.1277,-1.2497;-1.2327,1.8069,1.2498;.5182,2.1254,1.243;-2.0997,-.6141,1.2432;-.9485,-1.9711,1.2495; 2.6333393 2.6329438 2.1972409 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -311.662016792338 -311.662016792 1 3.078131847177e+02 -1.501662745032e+03 4.912606822810e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147415280 LenY= 2147382439 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= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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. 5905 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=229434361. 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= 14878 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.76D-15 1.59D-09 XBig12= 2.84D+01 2.06D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.76D-15 1.59D-09 XBig12= 2.66D+00 4.35D-01. 60 vectors produced by pass 2 Test12= 6.76D-15 1.59D-09 XBig12= 5.56D-02 5.87D-02. 60 vectors produced by pass 3 Test12= 6.76D-15 1.59D-09 XBig12= 3.12D-04 4.98D-03. 60 vectors produced by pass 4 Test12= 6.76D-15 1.59D-09 XBig12= 2.74D-06 3.85D-04. 60 vectors produced by pass 5 Test12= 6.76D-15 1.59D-09 XBig12= 1.27D-08 3.25D-05. 43 vectors produced by pass 6 Test12= 6.76D-15 1.59D-09 XBig12= 5.96D-11 1.61D-06. 9 vectors produced by pass 7 Test12= 6.76D-15 1.59D-09 XBig12= 1.97D-13 7.04D-08. 3 vectors produced by pass 8 Test12= 6.76D-15 1.59D-09 XBig12= 8.94D-16 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 415 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.879 0.007 78.873 0.000 -0.000 72.762 83.466 -0.000 83.460 0.000 -0.000 80.623 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT1308.800S Sat May 17 13:44:44 2025 -10.29232 -10.29232 -10.29232 -10.29232 -10.29226 -10.29223 -10.28380 -10.28377 -0.99528 -0.84521 -0.84518 -0.77109 -0.68869 -0.68376 -0.68375 -0.57212 -0.57211 -0.52997 -0.50791 -0.50788 -0.50194 -0.49138 -0.45830 -0.45828 -0.40827 -0.40102 -0.40099 -0.35780 -0.35777 -0.29916 0.13125 0.14724 0.14725 0.14760 0.18053 0.18054 0.20077 0.20673 0.21376 0.21377 0.23160 0.25786 0.25787 0.29603 0.29606 0.31190 0.31873 0.32178 0.32178 0.41699 0.45160 0.45161 0.45560 0.47162 0.47163 0.52575 0.58023 0.58027 0.58574 0.58578 0.63325 0.63822 0.65947 0.65950 0.66856 0.71246 0.71250 0.72229 0.72854 0.73709 0.73711 0.74118 0.74119 0.76320 0.78397 0.78547 0.78547 0.81614 0.81615 0.84095 0.84101 0.85613 0.85614 0.85984 0.86734 0.88666 0.95450 0.95457 1.02915 1.18659 1.22935 1.22947 1.24823 1.24827 1.28507 1.29284 1.29287 1.36110 1.43729 1.54578 1.54580 1.54952 1.65362 1.65364 1.68749 1.71140 1.71148 1.72643 1.72646 1.81154 1.81155 1.81509 1.82185 1.86890 1.86891 1.88998 1.90116 1.90621 1.90625 1.91197 1.91203 1.91866 1.93189 1.93192 1.98060 1.98062 1.99588 2.03640 2.05705 2.05706 2.13182 2.14893 2.14959 2.14961 2.19802 2.21109 2.22706 2.22708 2.26256 2.26258 2.36914 2.36916 2.38544 2.40885 2.40890 2.48233 2.52369 2.52372 2.53211 2.53526 2.61864 2.61867 2.70980 2.70982 2.78913 2.84685 2.84690 2.86277 2.89530 2.89542 2.98299 2.98305 2.99111 2.99872 2.99882 3.02525 3.04028 3.04036 3.07172 3.15879 3.24799 3.24801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H 0.116297 -0.463486 0.116311 0.116303 0.116234 0.116238 -0.463494 0.116309 0.019060 0.019148 0.019140 0.019068 0.019062 0.019145 0.019076 0.019153 0.019162 0.019066 0.019071 0.019137 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.154505 -0.463486 0.154519 0.154510 0.154463 0.154466 -0.463494 0.154517 -0.00000 5.13702306e-05 -5.85630431e-05 2.34634823e-06 7.88792094e+01 6.97364227e-03 7.88731755e+01 3.50200437e-04 -8.88954170e-05 7.27618755e+01 -11.8646 -5.5146 -0.0009 -0.0008 -0.0006 12.1017 62.2863 282.3189 282.9166 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 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.1017 282.3170 282.9160 345.5084 345.9255 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