Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 6-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FTS #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB97xD/def2SVP nosymm SCF=(XQC) 196.1599 0 2 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2361,1.8665,-2.798;-3.2194,3.6179,.6217;-3.873,3.8395,1.4694;-2.6084,4.4296,.2212;-3.1743,2.3742,.0654;-3.9543,1.2295,.6302;-4.1654,1.1084,2.0107;-4.4857,.2489,-.2204;-4.9008,.0415,2.526;-3.7359,1.8474,2.6914;-5.2237,-.8154,.2942;-4.3202,.3245,-1.2981;-5.434,-.9226,1.67;-5.0507,-.0408,3.6052;-5.6361,-1.5664,-.3838;-6.0077,-1.7598,2.0745;-2.3096,2.1065,-1.0295;-2.1897,2.1624,-2.3404;-3.2825,2.5921,-3.282;-4.1898,2.9011,-2.7438;-2.9415,3.4333,-3.907;-3.5442,1.7692,-3.9669;-.4374,1.11,-.0564;-.81,1.4905,.8996;.5553,1.8323,-.6595;1.0586,1.4537,-1.555;.9393,3.1536,-.1803;1.7763,3.6338,-.7429;.4217,3.7392,.7557;-.7349,-.3201,-.3841;-.4995,-.5558,-1.4323;-.1153,-.9703,.2576;-1.7841,-.5773,-.1846; /usr/local/CompChem/Gaussian/g16/g16 Output=alk_rad_iso_ts1.log chk=alk_rad_iso_ts1.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB9 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 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 -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 /usr/local/CompChem/Gaussian/g16/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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0983 1.0931 1.0921 1.3632 1.4958 1.4206 1.4019 1.4027 1.3945 1.0927 1.3936 1.093 1.3952 1.0927 1.3959 1.0926 1.0926 1.3176 2.3336 1.5051 1.0993 1.102 1.1021 1.0944 1.3678 1.4971 1.0948 1.457 1.117 1.2194 1.0998 1.1038 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 -3.5338 -179.5241 177.2728 1.2825 -34.4637 145.8159 141.6333 -38.0871 -85.1697 98.3051 98.6779 -77.8473 179.617 -1.4063 -0.6583 178.3184 -179.4411 0.3641 0.8318 -179.363 0.1557 179.634 -178.8219 0.6564 -0.5024 179.5762 179.693 -0.2284 0.1874 179.8218 -179.2886 0.3458 -0.0153 -179.6497 179.9058 0.2714 176.737 -4.0679 -6.8718 172.3233 -15.5554 -132.0596 101.3828 166.6057 50.1015 -76.4562 -178.2076 -57.1794 60.7877 2.5806 123.6087 -118.4242 -95.8992 81.1165 172.7866 -10.1978 12.022 -170.9623 77.8843 -162.979 -44.8587 168.8111 -72.0523 46.068 -30.5034 88.6332 -153.2465 178.8285 -1.2793 -4.0619 175.8302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 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. Berny optimization. saddle point Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03136 0.00178 0.00190 0.00242 0.00406 0.00508 0.00773 0.01238 0.01533 0.01728 0.01840 0.01848 0.01901 0.01935 0.02139 0.02354 0.02410 0.02514 0.02643 0.02664 0.02706 0.02830 0.03028 0.03068 0.03086 0.03694 0.04137 0.04365 0.05424 0.05569 0.06707 0.07759 0.07886 0.08363 0.09269 0.10172 0.10586 0.10720 0.11148 0.11321 0.11561 0.11695 0.12009 0.12104 0.12108 0.12428 0.12729 0.13493 0.13920 0.14020 0.14523 0.15559 0.16504 0.17482 0.18270 0.18991 0.19240 0.19714 0.19828 0.22784 0.24803 0.30144 0.31104 0.31886 0.32962 0.33903 0.33944 0.34036 0.34388 0.34707 0.34820 0.34946 0.35025 0.35140 0.36016 0.36092 0.36316 0.36363 0.36399 0.36462 0.36558 0.36711 0.36875 0.37386 0.43013 0.43839 0.48826 0.48972 0.52484 0.52692 0.55333 0.67178 0.84257 8.917075411e-12 0.00000000e+00 Linear search 1 2 0.00035353 0.00000005 0.00000003 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A49 A50 A51 A52 A53 A54 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 2.07535 2.06583 2.06380 2.57294 2.82620 2.68997 2.64922 2.65063 2.63517 2.06490 2.63357 2.06550 2.63658 2.06483 2.63773 2.06478 2.06469 2.49092 4.36857 2.84375 2.07734 2.08241 2.08266 2.06840 2.59073 2.83014 2.06875 2.75082 2.11073 2.30528 2.07837 2.08586 2.07607 2.05751 2.11936 2.10625 2.12709 2.10161 2.05250 2.11378 2.09841 2.07100 2.10539 2.08955 2.08811 2.10679 2.08531 2.09108 2.09841 2.08855 2.09620 2.09712 2.08947 2.09660 2.08758 2.09776 2.09783 2.50685 1.82887 1.94648 2.07361 2.03397 2.17551 1.95314 1.92625 1.92642 1.89482 1.89468 1.86601 1.52819 1.74309 1.73490 2.03380 2.04246 2.15325 2.10708 2.12361 2.05132 2.00630 2.18445 2.09243 1.95045 1.90099 1.95318 1.88314 1.90400 1.86900 -0.05952 -3.13190 3.09512 0.02274 -0.60236 2.54339 2.47188 -0.66556 -1.45483 1.74354 1.75308 -1.33174 3.13386 -0.02549 -0.01182 3.11202 -3.13074 0.00662 0.01490 -3.13092 0.00279 3.13537 -3.12106 0.01152 -0.00895 3.13387 3.13689 -0.00348 0.00341 3.13852 -3.12914 0.00598 -0.00035 -3.13547 3.14002 0.00490 3.07875 -0.07851 -0.12186 3.00407 -0.22741 -2.26088 1.81454 2.95036 0.91689 -1.29087 -3.11293 -1.00075 1.05813 0.04401 2.15619 -2.06812 -1.66646 1.42146 3.00737 -0.18789 0.22288 -2.97239 1.33723 -2.86708 -0.80404 2.94403 -1.26028 0.80276 -0.55630 1.52258 -2.69757 3.12488 -0.01846 -0.06874 3.07110 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00001 0.00005 0.00007 0.00001 0.00003 0.00009 0.00006 0.00013 0.00010 0.00002 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00005 -0.00002 -0.00002 0.00035 0.00036 0.00035 0.00033 0.00034 0.00033 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 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 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-0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 2.07535 2.06583 2.06381 2.57295 2.82620 2.68995 2.64922 2.65063 2.63517 2.06490 2.63357 2.06550 2.63658 2.06483 2.63772 2.06478 2.06469 2.49092 4.36860 2.84375 2.07734 2.08241 2.08266 2.06840 2.59073 2.83014 2.06875 2.75082 2.11073 2.30528 2.07837 2.08586 2.07607 2.05751 2.11936 2.10624 2.12711 2.10160 2.05249 2.11378 2.09841 2.07099 2.10539 2.08955 2.08811 2.10679 2.08531 2.09108 2.09841 2.08855 2.09620 2.09712 2.08947 2.09660 2.08758 2.09776 2.09783 2.50689 1.82884 1.94646 2.07361 2.03397 2.17551 1.95314 1.92625 1.92642 1.89482 1.89468 1.86601 1.52820 1.74306 1.73490 2.03379 2.04246 2.15327 2.10708 2.12359 2.05132 2.00630 2.18445 2.09243 1.95046 1.90099 1.95317 1.88314 1.90400 1.86901 -0.05954 -3.13188 3.09506 0.02272 -0.60230 2.54346 2.47190 -0.66552 -1.45474 1.74360 1.75321 -1.33164 3.13388 -0.02547 -0.01182 3.11202 -3.13076 0.00660 0.01490 -3.13092 0.00279 3.13537 -3.12106 0.01152 -0.00895 3.13387 3.13689 -0.00348 0.00340 3.13852 -3.12913 0.00598 -0.00035 -3.13546 3.14001 0.00490 3.07870 -0.07856 -0.12187 3.00405 -0.22706 -2.26052 1.81489 2.95069 0.91723 -1.29054 -3.11294 -1.00076 1.05812 0.04400 2.15618 -2.06812 -1.66646 1.42145 3.00738 -0.18790 0.22286 -2.97242 1.33719 -2.86712 -0.80408 2.94400 -1.26031 0.80273 -0.55630 1.52257 -2.69757 3.12490 -0.01845 -0.06873 3.07110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001644 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.693109e-09 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0982 1.0932 1.0921 1.3615 1.4956 1.4235 1.4019 1.4027 1.3945 1.0927 1.3936 1.093 1.3952 1.0927 1.3958 1.0926 1.0926 1.3181 2.3117 1.5048 1.0993 1.102 1.1021 1.0945 1.371 1.4976 1.0947 1.4557 1.1169 1.2199 1.0998 1.1038 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.8866 121.4304 120.679 121.8734 120.4135 117.5997 121.1104 120.2298 118.6593 120.6299 119.7225 119.6398 120.7101 119.4793 119.8103 120.2299 119.665 120.1031 120.1563 119.7176 120.1261 119.6096 120.1926 120.1967 143.6319 104.7864 111.5248 118.809 116.5379 124.6474 111.9067 110.3659 110.3758 108.5651 108.5572 106.9145 87.5589 99.8716 99.4023 116.5282 117.0245 123.3719 120.7265 121.6737 117.5317 114.9523 125.16 119.8876 111.7527 108.9185 111.9089 107.8959 109.091 107.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 -3.4105 -179.4448 177.3371 1.3028 -34.5125 145.7253 141.6285 -38.1337 -83.3557 99.8973 100.4443 -76.3028 179.5569 -1.4602 -0.6773 178.3056 -179.3783 0.3794 0.8538 -179.3886 0.16 179.6437 -178.8237 0.66 -0.5127 179.5573 179.7304 -0.1996 0.1952 179.824 -179.2863 0.3426 -0.0201 -179.649 179.9096 0.2808 176.3993 -4.4983 -6.9819 172.1206 -13.0298 -129.5391 103.9656 169.0431 52.5337 -73.9616 -178.3577 -57.3386 60.6266 2.5214 123.5405 -118.4943 -95.4812 81.4437 172.3095 -10.7655 12.7698 -170.3052 76.6176 -164.2718 -46.0683 168.6805 -72.2088 45.9947 -31.8735 87.2372 -154.5593 179.0426 -1.058 -3.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0246174927 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2361,1.8665,-2.798;-3.2194,3.6179,.6217;-3.873,3.8395,1.4694;-2.6084,4.4296,.2212;-3.1743,2.3742,.0654;-3.9543,1.2295,.6302;-4.1654,1.1084,2.0107;-4.4857,.2489,-.2204;-4.9008,.0415,2.526;-3.7359,1.8474,2.6914;-5.2237,-.8154,.2942;-4.3202,.3245,-1.2981;-5.434,-.9226,1.67;-5.0507,-.0408,3.6052;-5.6361,-1.5664,-.3838;-6.0077,-1.7598,2.0745;-2.3096,2.1066,-1.0295;-2.1897,2.1624,-2.3404;-3.2825,2.5921,-3.2821;-4.1898,2.9011,-2.7438;-2.9415,3.4332,-3.9069;-3.5442,1.7692,-3.9669;-.4373,1.1101,-.0564;-.81,1.4905,.8996;.5553,1.8323,-.6595;1.0586,1.4537,-1.555;.9393,3.1536,-.1803;1.7763,3.6338,-.7429;.4217,3.7392,.7557;-.7349,-.3201,-.3841;-.4995,-.5558,-1.4323;-.1153,-.9703,.2576;-1.7841,-.5773,-.1846; 0.000000 4.323814 0.000000 5.390436 1.093107 0.000000 4.191524 1.092102 1.872286 0.000000 3.494795 1.363164 2.146254 2.137610 0.000000 4.421149 2.498840 2.742744 3.495605 1.495842 0.000000 5.681486 3.020226 2.799533 4.081332 2.523637 1.401854 0.000000 4.452027 3.696283 4.015335 4.604109 2.513623 1.402653 2.412266 0.000000 6.716095 4.386791 4.073992 5.461045 3.804850 2.429328 1.394500 2.785302 0.000000 6.031856 2.772220 2.341084 3.747171 2.736586 2.162936 1.092685 3.405277 2.155376 0.000000 5.714424 4.876244 4.987259 5.861305 3.798090 2.430185 2.786960 1.393566 2.412340 3.879480 0.000000 3.760214 3.967829 4.495999 4.700084 2.715432 2.161299 3.403936 1.092992 3.878282 4.310111 2.156607 0.000000 6.735265 5.159354 5.015386 6.223272 4.306916 2.811114 2.418742 2.417633 1.395192 3.405832 1.395859 3.406627 0.000000 7.693502 5.063688 4.583163 6.115652 4.677958 3.415680 2.155650 3.877910 1.092665 2.475676 3.404793 4.970876 2.160943 0.000000 6.080523 5.807589 5.980499 6.744296 4.668031 3.416703 3.879575 2.155331 3.404832 4.972089 1.092628 2.478512 2.161756 4.310711 0.000000 7.723952 6.229339 6.022881 7.300632 5.399503 3.903703 3.409499 3.408505 2.161875 4.307375 2.162460 4.308895 1.092590 2.492749 2.493750 0.000000 2.082699 2.416264 3.419324 2.655258 1.420625 2.495716 3.699094 2.973348 4.860104 3.993366 4.333751 2.700054 5.120987 5.797017 4.997277 6.185426 0.000000 1.098295 3.457301 4.490092 3.446400 2.608154 3.578912 4.893573 3.664427 5.960793 5.273498 5.001373 3.000621 6.010509 6.956326 5.441549 7.032293 1.317563 0.000000 2.224508 4.036769 4.947823 4.012966 3.356296 4.196812 5.567257 4.038838 6.546611 6.036784 5.307399 3.186668 6.442383 7.582428 5.588607 7.420159 2.501190 1.505146 0.000000 3.130084 3.575171 4.328022 3.691664 3.033215 3.772663 5.081311 3.672793 6.037680 5.554996 4.910223 2.957318 5.970738 7.050241 5.255485 6.945868 2.665472 2.169943 1.099261 0.000000 2.567693 4.540920 5.471535 4.259754 4.117701 5.144641 6.474692 5.110331 7.531650 6.832619 6.395975 4.286155 7.502502 8.541096 6.683560 8.493958 3.230928 2.152730 1.101955 1.787234 0.000000 2.589002 4.957640 5.826431 5.049145 4.094178 4.646742 6.046018 4.151409 6.854422 6.661541 5.259036 3.132368 6.526181 7.929844 5.323622 7.417644 3.204044 2.152830 1.102103 1.787153 1.770839 0.000000 2.954062 3.806428 4.645609 3.976217 3.017252 3.585335 4.262793 4.142159 5.266266 4.355997 5.170988 4.151598 5.663793 6.001241 5.856386 6.618587 2.333556 3.065102 4.549269 4.950789 5.147304 5.037719 0.000000 3.741037 3.226115 3.901783 3.511791 2.658277 3.166554 3.555128 4.038114 4.634594 3.449411 5.016359 4.302461 5.272339 5.258159 5.855130 6.241845 2.519910 3.585079 4.981237 5.165901 5.605398 5.588924 1.094397 0.000000 2.789908 4.367862 5.307632 4.186988 3.837861 4.728980 5.471685 5.302061 6.566910 5.444580 6.427806 5.143199 6.991993 7.288604 7.068292 7.965644 2.901752 3.235654 4.709950 5.291711 5.033565 5.267701 1.367770 2.100460 0.000000 2.642188 5.265240 6.257739 5.045592 4.624951 5.473009 6.334276 5.828498 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5.547554 4.940149 1.098609 1.790795 1.771401 0.000000 0.7323013 0.3382754 0.3112220 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 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. 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 0.8214 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 9940 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335552. 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= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.57D-01 1.01D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.51D-02 2.56D-02. 96 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 8.73D-04 8.13D-03. 96 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 2.16D-05 6.53D-04. 96 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 2.68D-07 5.16D-05. 96 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 2.87D-09 5.44D-06. 96 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 3.01D-11 3.68D-07. 65 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 2.87D-13 3.63D-08. 6 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 2.16D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 743 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 171.042 26.590 190.794 -19.511 11.401 203.721 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.01111 0.07618 -0.00562 -0.00569 -0.03759 0.01474 -0.00715 -0.00736 0.00311 0.00041 0.00300 0.00036 -0.00375 -0.00017 -0.00019 0.00033 0.28787 -0.03524 0.04895 -0.00050 -0.00082 -0.00191 -0.03740 0.00579 0.05059 -0.00403 -0.01690 -0.00023 0.03642 0.01299 -0.00054 -0.00303 -0.00141 49.63846 85.64518 -25.10816 -25.43375 -42.25401 16.57334 -8.04346 -8.26939 3.49837 1.84064 3.36968 1.61199 -4.21615 -0.74310 -0.83024 1.48098 323.61853 -39.61965 55.02970 -2.24622 -3.67756 -8.53866 -42.04693 25.87365 56.87163 -18.01812 -18.99503 -1.02995 -22.07681 14.60520 -2.43436 -13.53524 -6.30853 17.71224 30.56033 -8.95922 -9.07540 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-0.000003300 -0.000002571 -0.000002623 -0.000000590 -0.000002367 -0.000002966 0.001929470 0.000341998 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8230 0.8227 0.8227 0.8227 open 1 1 1 -656.244790427198 -656.244805315279 -0.000014888082 -656.244806030280 -0.000000715000 -656.244806073599 -0.000000043320 -656.244806093481 -0.000000019882 -656.244806094668 -0.000000001187 -656.244806094990 -0.000000000322 -656.244806095057 -0.000000000067 -656.244806095076 -0.000000000019 -656.244806095094 -0.000000000018 -656.244806095 10 0.8227 6.488202932157e+02 -3.561354190572e+03 1.236048490238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.8227 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.01068 0.07286 -0.00532 -0.00543 -0.03525 0.01406 -0.00691 -0.00711 0.00300 0.00040 0.00289 0.00035 -0.00362 -0.00016 -0.00018 0.00032 0.29048 -0.03401 0.04718 -0.00049 -0.00076 -0.00193 -0.04104 0.00607 0.05490 -0.00438 -0.01848 -0.00025 0.04026 0.01337 -0.00059 -0.00326 -0.00148 47.71628 81.91231 -23.77636 -24.26465 -39.62762 15.80052 -7.76686 -7.98951 3.37204 1.78689 3.25041 1.54960 -4.06957 -0.72517 -0.80138 1.42558 326.55796 -38.23119 53.03679 -2.20087 -3.37966 -8.61103 -46.13467 27.11945 61.71327 -19.57517 -20.77809 -1.12581 -24.40588 15.03464 -2.65530 -14.58952 -6.59522 17.02636 29.22835 -8.48399 -8.65823 -14.14012 5.63802 -2.77141 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AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2384,1.8533,-2.8155;-3.2295,3.6296,.5793;-3.8863,3.863,1.4214;-2.6239,4.4382,.1645;-3.1732,2.377,.0487;-3.9459,1.2369,.6316;-4.1609,1.139,2.0135;-4.4673,.2372,-.2028;-4.8907,.0765,2.5455;-3.7389,1.8932,2.6822;-5.1998,-.8227,.3284;-4.299,.2949,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5887,-.3373;-5.9835,-1.7403,2.1229;-2.3013,2.0943,-1.0404;-2.187,2.1558,-2.3522;-3.2806,2.5985,-3.2864;-4.1833,2.9108,-2.7424;-2.9364,3.4409,-3.9079;-3.551,1.7816,-3.975;-.4601,1.0832,-.0751;-.8417,1.4201,.8939;.5408,1.8351,-.634;1.0587,1.4948,-1.5365;.9102,3.1365,-.0966;1.7512,3.6443,-.628;.3769,3.6801,.8564;-.7335,-.3388,-.4571;-.4942,-.5304,-1.5133;-.1028,-1.0026,.1594;-1.7786,-.6202,-.2687; Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 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 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2384,1.8533,-2.8155;-3.2295,3.6296,.5793;-3.8863,3.863,1.4214;-2.6239,4.4382,.1645;-3.1732,2.377,.0487;-3.9459,1.2369,.6316;-4.1609,1.139,2.0135;-4.4673,.2372,-.2028;-4.8907,.0765,2.5455;-3.7389,1.8932,2.6822;-5.1998,-.8227,.3284;-4.299,.2949,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5887,-.3373;-5.9835,-1.7403,2.1229;-2.3013,2.0943,-1.0405;-2.187,2.1558,-2.3522;-3.2806,2.5985,-3.2864;-4.1833,2.9108,-2.7424;-2.9364,3.4409,-3.9079;-3.551,1.7816,-3.975;-.4601,1.0832,-.0751;-.8417,1.4201,.8939;.5408,1.8351,-.634;1.0587,1.4948,-1.5365;.9102,3.1365,-.0966;1.7512,3.6443,-.628;.3769,3.6801,.8564;-.7335,-.3388,-.4571;-.4942,-.5304,-1.5133;-.1028,-1.0026,.1594;-1.7786,-.6202,-.2687; coments 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 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1.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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0982 1.0932 1.0921 1.3615 1.4956 1.4235 1.4019 1.4027 1.3945 1.0927 1.3936 1.093 1.3952 1.0927 1.3958 1.0926 1.0926 1.3181 2.3117 1.5048 1.0993 1.102 1.1021 1.0945 1.371 1.4976 1.0947 1.4557 1.1169 1.2199 1.0998 1.1038 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 -3.4105 -179.4448 177.3371 1.3028 -34.5125 145.7253 141.6285 -38.1337 -83.3557 99.8973 100.4443 -76.3028 179.5569 -1.4602 -0.6773 178.3056 -179.3783 0.3794 0.8538 -179.3886 0.16 179.6437 -178.8237 0.66 -0.5127 179.5573 179.7304 -0.1996 0.1952 179.824 -179.2863 0.3426 -0.0201 -179.649 179.9096 0.2808 176.3993 -4.4983 -6.9819 172.1206 -13.0298 -129.5391 103.9656 169.0431 52.5337 -73.9616 -178.3577 -57.3386 60.6266 2.5214 123.5405 -118.4943 -95.4812 81.4437 172.3095 -10.7655 12.7698 -170.3052 76.6176 -164.2718 -46.0683 168.6805 -72.2088 45.9947 -31.8735 87.2372 -154.5593 179.0426 -1.058 -3.9383 175.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03662 0.00177 0.00187 0.00192 0.00381 0.00496 0.00810 0.01261 0.01497 0.01612 0.01811 0.01842 0.01879 0.01952 0.02088 0.02372 0.02388 0.02519 0.02557 0.02665 0.02737 0.02818 0.03024 0.03083 0.03127 0.03542 0.04145 0.04368 0.05424 0.05569 0.06650 0.07637 0.08054 0.08200 0.09334 0.10175 0.10376 0.10703 0.11207 0.11291 0.11536 0.11649 0.12017 0.12092 0.12096 0.12386 0.12665 0.13604 0.13916 0.14024 0.14632 0.15529 0.16528 0.17648 0.18132 0.18383 0.19231 0.19687 0.19827 0.22918 0.24706 0.30056 0.31117 0.31934 0.32947 0.33789 0.33943 0.34036 0.34393 0.34725 0.34825 0.34986 0.35048 0.35184 0.36008 0.36115 0.36328 0.36364 0.36443 0.36462 0.36559 0.36666 0.36889 0.37259 0.43005 0.43756 0.48798 0.48969 0.51761 0.52455 0.55644 0.67106 0.83978 R19 A25 A27 A26 D64 1 0.88350 0.23353 -0.12990 -0.10388 -0.10108 R25 D66 D57 D65 D58 Angle between quadratic step and forces= 71.12 degrees. 1 2 0.00039282 0.00000006 0.00000003 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A49 A50 A51 A52 A53 A54 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 2.07535 2.06583 2.06380 2.57294 2.82620 2.68997 2.64922 2.65063 2.63517 2.06490 2.63357 2.06550 2.63658 2.06483 2.63773 2.06478 2.06469 2.49092 4.36857 2.84375 2.07734 2.08241 2.08266 2.06840 2.59073 2.83014 2.06875 2.75082 2.11073 2.30528 2.07837 2.08586 2.07607 2.05751 2.11936 2.10625 2.12709 2.10161 2.05250 2.11378 2.09841 2.07100 2.10539 2.08955 2.08811 2.10679 2.08531 2.09108 2.09841 2.08855 2.09620 2.09712 2.08947 2.09660 2.08758 2.09776 2.09783 2.50685 1.82887 1.94648 2.07361 2.03397 2.17551 1.95314 1.92625 1.92642 1.89482 1.89468 1.86601 1.52819 1.74309 1.73490 2.03380 2.04246 2.15325 2.10708 2.12361 2.05132 2.00630 2.18445 2.09243 1.95045 1.90099 1.95318 1.88314 1.90400 1.86900 -0.05952 -3.13190 3.09512 0.02274 -0.60236 2.54339 2.47188 -0.66556 -1.45483 1.74354 1.75308 -1.33174 3.13386 -0.02549 -0.01182 3.11202 -3.13074 0.00662 0.01490 -3.13092 0.00279 3.13537 -3.12106 0.01152 -0.00895 3.13387 3.13689 -0.00348 0.00341 3.13852 -3.12914 0.00598 -0.00035 -3.13547 3.14002 0.00490 3.07875 -0.07851 -0.12186 3.00407 -0.22741 -2.26088 1.81454 2.95036 0.91689 -1.29087 -3.11293 -1.00075 1.05813 0.04401 2.15619 -2.06812 -1.66646 1.42146 3.00737 -0.18789 0.22288 -2.97239 1.33723 -2.86708 -0.80404 2.94403 -1.26028 0.80276 -0.55630 1.52258 -2.69757 3.12488 -0.01846 -0.06874 3.07110 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00039 0.00041 0.00039 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00003 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 -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 0.00006 -0.00005 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00011 -0.00005 0.00013 0.00017 0.00006 0.00010 0.00000 -0.00004 0.00006 0.00003 0.00004 0.00003 -0.00000 -0.00001 -0.00004 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00000 0.00042 0.00043 0.00042 0.00039 0.00041 0.00039 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00003 -0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 0.00001 0.00000 -0.00002 -0.00003 2.07535 2.06583 2.06381 2.57295 2.82620 2.68995 2.64922 2.65063 2.63516 2.06490 2.63357 2.06550 2.63658 2.06483 2.63772 2.06478 2.06469 2.49091 4.36861 2.84375 2.07734 2.08241 2.08266 2.06840 2.59073 2.83014 2.06875 2.75082 2.11073 2.30528 2.07837 2.08586 2.07607 2.05752 2.11937 2.10623 2.12712 2.10159 2.05249 2.11378 2.09841 2.07099 2.10539 2.08955 2.08811 2.10679 2.08531 2.09108 2.09841 2.08855 2.09620 2.09712 2.08947 2.09660 2.08758 2.09776 2.09783 2.50691 1.82882 1.94647 2.07361 2.03397 2.17551 1.95314 1.92625 1.92642 1.89482 1.89468 1.86601 1.52819 1.74305 1.73490 2.03379 2.04246 2.15327 2.10709 2.12358 2.05133 2.00630 2.18445 2.09243 1.95046 1.90099 1.95317 1.88314 1.90400 1.86901 -0.05957 -3.13188 3.09500 0.02269 -0.60223 2.54355 2.47195 -0.66546 -1.45483 1.74350 1.75315 -1.33171 3.13390 -0.02546 -0.01182 3.11201 -3.13078 0.00658 0.01490 -3.13092 0.00280 3.13537 -3.12105 0.01152 -0.00895 3.13387 3.13689 -0.00348 0.00340 3.13852 -3.12913 0.00598 -0.00035 -3.13546 3.14001 0.00490 3.07871 -0.07855 -0.12185 3.00407 -0.22699 -2.26045 1.81496 2.95075 0.91729 -1.29048 -3.11294 -1.00076 1.05812 0.04400 2.15618 -2.06812 -1.66647 1.42142 3.00738 -0.18791 0.22285 -2.97244 1.33715 -2.86716 -0.80413 2.94395 -1.26036 0.80268 -0.55634 1.52254 -2.69761 3.12489 -0.01846 -0.06875 3.07107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001776 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.594705e-09 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 19 19 19 23 23 23 25 25 27 27 30 30 30 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 23 19 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0982 1.0932 1.0921 1.3615 1.4956 1.4235 1.4019 1.4027 1.3945 1.0927 1.3936 1.093 1.3952 1.0927 1.3958 1.0926 1.0926 1.3181 2.3117 1.5048 1.0993 1.102 1.1021 1.0945 1.371 1.4976 1.0947 1.4557 1.1169 1.2199 1.0998 1.1038 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 5 5 18 1 1 17 18 18 18 20 20 21 17 17 17 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 23 23 17 19 19 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.8866 121.4304 120.679 121.8734 120.4135 117.5997 121.1104 120.2298 118.6593 120.6299 119.7225 119.6398 120.7101 119.4793 119.8103 120.2299 119.665 120.1031 120.1563 119.7176 120.1261 119.6096 120.1926 120.1967 143.6319 104.7864 111.5248 118.809 116.5379 124.6474 111.9067 110.3659 110.3758 108.5651 108.5572 106.9145 87.5589 99.8716 99.4023 116.5282 117.0245 123.3719 120.7265 121.6737 117.5317 114.9523 125.16 119.8876 111.7527 108.9185 111.9089 107.8959 109.091 107.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 23 23 5 5 5 18 18 18 1 1 1 17 17 17 17 17 24 24 30 30 17 17 17 24 24 24 25 25 25 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 23 23 23 23 23 23 19 19 19 19 19 19 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 6 17 6 17 7 8 7 8 18 23 18 23 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 1 19 1 19 24 25 30 24 25 30 20 21 22 20 21 22 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 -3.4105 -179.4448 177.3371 1.3028 -34.5125 145.7253 141.6285 -38.1337 -83.3557 99.8973 100.4443 -76.3028 179.5569 -1.4602 -0.6773 178.3056 -179.3783 0.3794 0.8538 -179.3886 0.16 179.6437 -178.8237 0.66 -0.5127 179.5573 179.7304 -0.1996 0.1952 179.824 -179.2863 0.3426 -0.0201 -179.649 179.9096 0.2808 176.3993 -4.4983 -6.9819 172.1206 -13.0298 -129.5391 103.9656 169.0431 52.5337 -73.9616 -178.3577 -57.3386 60.6266 2.5214 123.5405 -118.4943 -95.4812 81.4437 172.3095 -10.7655 12.7698 -170.3052 76.6176 -164.2718 -46.0683 168.6805 -72.2088 45.9947 -31.8735 87.2372 -154.5593 179.0426 -1.058 -3.9383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 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 -0.0246543003 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 4.317933 0.000000 5.385353 1.093190 0.000000 4.181126 1.092118 1.872060 0.000000 3.495895 1.361543 2.145035 2.136329 0.000000 4.426447 2.498196 2.742907 3.494919 1.495560 0.000000 5.689522 3.021154 2.801033 4.082405 2.523620 1.401906 0.000000 4.456901 3.694867 4.015171 4.602336 2.513255 1.402654 2.412249 0.000000 6.725818 4.387462 4.075468 5.461881 3.804736 2.429384 1.394469 2.785298 0.000000 6.039775 2.774305 2.343361 3.749588 2.736704 2.162942 1.092698 3.405250 2.155376 0.000000 5.721723 4.875265 4.987542 5.860016 3.797816 2.430272 2.786968 1.393627 2.412345 3.879500 0.000000 3.761672 3.965560 4.495075 4.697158 2.714974 2.161259 3.403924 1.093013 3.878301 4.310077 2.156706 0.000000 6.744678 5.159181 5.016293 6.223040 4.306695 2.811181 2.418734 2.417636 1.395218 3.405853 1.395824 3.406666 0.000000 7.704242 5.064894 4.585033 6.117207 4.677897 3.415726 2.155615 3.877902 1.092661 2.475671 3.404791 4.970892 2.160971 0.000000 6.087144 5.806243 5.980527 6.742470 4.667729 3.416785 3.879589 2.155400 3.404849 4.972115 1.092634 2.478644 2.161738 4.310722 0.000000 7.734203 6.229214 6.023859 7.300458 5.399280 3.903768 3.409463 3.408534 2.161862 4.307364 2.162451 4.308977 1.092587 2.492730 2.493766 0.000000 2.082973 2.417095 3.420727 2.655197 1.423469 2.497108 3.700954 2.973500 4.861584 3.995627 4.334012 2.699344 5.121836 5.798703 4.997072 6.186192 0.000000 1.098228 3.442722 4.476834 3.425457 2.604894 3.583459 4.897871 3.674316 5.968277 5.274664 5.013389 3.011734 6.021186 6.963223 5.455413 7.044086 1.318137 0.000000 2.224288 4.001195 4.912188 3.965407 3.344140 4.200917 5.567230 4.061136 6.554673 6.027580 5.334347 3.219421 6.461682 7.587466 5.624193 7.442542 2.501498 1.504847 0.000000 3.129868 3.529899 4.281624 3.635205 3.015837 3.773920 5.075264 3.698449 6.041127 5.537085 4.939899 2.998583 5.988987 7.049086 5.296291 6.967390 2.665559 2.169647 1.099279 0.000000 2.568422 4.500680 5.429712 4.204299 4.103902 5.146238 6.469970 5.131769 7.535510 6.816757 6.422442 4.318971 7.519691 8.540792 6.720561 8.514674 3.230907 2.152465 1.101964 1.787203 0.000000 2.588000 4.925460 5.793608 5.005244 4.084973 4.655499 6.053666 4.177844 6.871570 6.660769 5.293430 3.166431 6.554503 7.945096 5.367440 7.450151 3.204850 2.152689 1.102096 1.787220 1.770770 0.000000 2.951029 3.818606 4.658927 3.999415 3.008342 3.560060 4.249880 4.097527 5.245141 4.359961 5.124477 4.100437 5.627803 5.987556 5.802986 6.581180 2.311747 3.052494 4.534691 4.931193 5.136186 5.024999 0.000000 3.755622 3.268398 3.939003 3.580129 2.658206 3.120667 3.514234 3.968240 4.574688 3.437395 4.933873 4.236786 5.194205 5.205793 5.766692 6.159321 2.515287 3.589998 4.981117 5.158598 5.614978 5.583650 1.094550 0.000000 2.815172 4.348308 5.285537 4.174850 3.814965 4.700074 5.440615 5.274539 6.534803 5.414484 6.398849 5.120120 6.960698 7.256212 7.041158 7.934192 2.882777 3.239813 4.713951 5.283955 5.038642 5.282868 1.370958 2.101903 0.000000 2.653550 5.236659 6.229833 5.011845 4.604358 5.460164 6.322437 5.822114 7.353193 6.400992 6.929465 5.496394 7.627153 8.129131 7.439524 8.570278 3.448961 3.411343 4.807274 5.562210 5.037034 5.222884 2.147473 3.086031 1.094734 0.000000 3.695411 4.223421 5.083216 3.775262 4.156035 5.265081 5.844570 6.110255 7.070736 5.557148 7.293066 6.051014 7.719567 7.685233 8.051700 8.731182 3.505916 3.955078 5.294089 5.744171 5.423552 6.064728 2.468660 2.645061 1.455672 2.188755 0.000000 4.114699 5.124968 6.002497 4.516614 5.129731 6.311878 6.943169 7.103469 8.180219 6.645714 8.317814 6.946288 8.803301 8.800783 9.032077 9.817754 4.358439 4.549519 5.786145 6.342475 5.724680 6.541076 3.428539 3.739868 2.176783 2.434217 1.116949 0.000000 4.407921 3.617378 4.304392 3.171475 3.867045 4.970574 5.328017 6.036705 6.602030 4.844211 7.187070 6.155782 7.436076 7.106476 8.060076 8.452223 3.645008 4.380917 5.631173 5.859940 5.808046 6.509664 2.883082 2.567889 2.377465 3.311569 1.219900 2.023281 0.000000 3.259239 4.801298 5.578905 5.174955 3.685594 3.740022 4.476036 3.786513 5.144928 4.885610 4.560571 3.713996 5.187172 5.947204 5.030371 6.015230 2.952682 3.453610 4.808379 5.261555 5.571978 4.981005 1.497648 2.220506 2.526124 2.781953 3.861354 4.697749 4.371541 0.000000 2.816320 5.400612 6.278622 5.660207 4.250869 4.431547 5.354466 4.253516 6.014291 5.831307 5.061635 3.900237 5.891256 6.884832 5.349762 6.694671 3.221530 3.284086 4.549481 5.192512 5.241131 4.555165 2.161816 3.117666 2.727669 2.552143 4.174451 4.822256 4.909492 1.099828 0.000000 4.277343 5.604410 6.291358 5.996507 4.567388 4.472994 4.948975 4.551592 5.457291 5.288757 5.102951 4.622450 5.532626 6.120267 5.555231 6.243594 3.982895 4.541734 5.910948 6.354946 6.657031 6.060938 2.129143 2.637186 3.015977 3.234464 4.268950 5.064711 4.758531 1.103792 1.781590 0.000000 3.591151 4.569996 5.234279 5.146821 3.320945 2.992743 3.738788 2.822838 4.253244 4.343661 3.478772 2.866179 4.146767 5.121157 3.947299 4.965420 2.870033 3.494845 4.660726 4.936564 5.574624 4.758851 2.162808 2.528301 3.397349 3.759110 4.623064 5.547554 4.940149 1.098609 1.790795 1.771401 0.000000 0.7323013 0.3382754 0.3112220 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. 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= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.244806095081 -656.244806095 1 0.8227 6.488202940100e+02 -3.561354185549e+03 1.236048484421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.8227 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 9947 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335559. 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= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.78D+02 4.57D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.36D+01 6.96D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 5.13D-01 1.26D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 7.95D-03 9.11D-03. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 7.69D-05 1.03D-03. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 8.15D-07 1.17D-04. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 8.39D-09 1.08D-05. 62 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 6.95D-11 5.50D-07. 7 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 5.13D-13 4.64D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 4.05D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 765 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.722 40.756 251.420 -29.206 9.669 264.279 171.704 25.532 191.421 -18.683 11.670 203.571 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.01068 0.07286 -0.00532 -0.00543 -0.03525 0.01406 -0.00691 -0.00711 0.00300 0.00040 0.00289 0.00035 -0.00362 -0.00016 -0.00018 0.00032 0.29048 -0.03401 0.04718 -0.00049 -0.00076 -0.00193 -0.04104 0.00607 0.05490 -0.00438 -0.01848 -0.00025 0.04026 0.01337 -0.00059 -0.00326 -0.00148 47.71633 81.91210 -23.77629 -24.26458 -39.62747 15.80052 -7.76688 -7.98953 3.37208 1.78690 3.25045 1.54961 -4.06961 -0.72518 -0.80140 1.42559 326.55818 -38.23129 53.03683 -2.20088 -3.37968 -8.61107 -46.13444 27.11940 61.71313 -19.57513 -20.77789 -1.12586 -24.40570 15.03461 -2.65528 -14.58946 -6.59520 17.02637 29.22827 -8.48397 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251.7216293|40.7555695|251.4198667|-29.2056817|9.6689984|264.278551 -0.000000276 0.000000020 -0.000000116 0.000002738 0.000000380 0.000000819 0.000003055 0.000000448 0.000001794 0.000006060 -0.000000246 0.000001938 0.000000867 0.000000349 0.000000726 0.000000227 0.000000937 0.000000234 0.000000406 0.000000402 0.000000330 -0.000001123 0.000001946 -0.000000018 -0.000000451 0.000000912 0.000000011 0.000001474 -0.000000419 0.000000683 -0.000002097 0.000002428 -0.000000368 -0.000001406 0.000002353 -0.000000060 -0.000001733 0.000001891 -0.000000359 -0.000000195 0.000000435 0.000000023 -0.000003094 0.000003203 -0.000000682 -0.000002491 0.000002245 -0.000000656 0.000000389 0.000000648 0.000000188 0.000000150 0.000000659 0.000000320 0.000000309 0.000002399 0.000000920 0.000000824 0.000003047 0.000001359 0.000001024 0.000002406 0.000001280 -0.000000735 0.000003092 0.000000531 -0.000000330 -0.000002303 -0.000000871 0.000000260 -0.000002178 -0.000000385 0.000000747 -0.000003011 -0.000000767 -0.000000282 -0.000003117 -0.000000994 0.000001829 -0.000003970 -0.000000396 0.000002262 -0.000004287 -0.000000027 0.000000401 -0.000003817 0.000001028 -0.000001895 -0.000001873 -0.000001436 -0.000002566 -0.000001401 -0.000001753 -0.000002167 -0.000002733 -0.000002199 -0.000002178 -0.000000845 -0.000001096 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2384,1.8533,-2.8155;-3.2295,3.6296,.5793;-3.8863,3.863,1.4214;-2.6239,4.4382,.1645;-3.1732,2.377,.0487;-3.9459,1.2369,.6316;-4.1609,1.139,2.0135;-4.4673,.2372,-.2028;-4.8907,.0765,2.5455;-3.7389,1.8932,2.6822;-5.1998,-.8227,.3284;-4.299,.2949,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5887,-.3373;-5.9835,-1.7403,2.1229;-2.3013,2.0943,-1.0404;-2.187,2.1558,-2.3522;-3.2806,2.5985,-3.2864;-4.1833,2.9108,-2.7424;-2.9364,3.4409,-3.9079;-3.551,1.7816,-3.975;-.4601,1.0832,-.0751;-.8417,1.4201,.8939;.5408,1.8351,-.634;1.0587,1.4948,-1.5365;.9102,3.1365,-.0966;1.7512,3.6443,-.628;.3769,3.6801,.8564;-.7335,-.3388,-.4571;-.4942,-.5304,-1.5133;-.1028,-1.0026,.1594;-1.7786,-.6202,-.2687; Gaussian 16 6-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2384,1.8533,-2.8155;-3.2295,3.6296,.5793;-3.8863,3.863,1.4214;-2.6239,4.4382,.1645;-3.1732,2.377,.0487;-3.9459,1.2369,.6316;-4.1609,1.139,2.0135;-4.4673,.2372,-.2028;-4.8907,.0765,2.5455;-3.7389,1.8932,2.6822;-5.1998,-.8227,.3284;-4.299,.2949,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5887,-.3373;-5.9835,-1.7403,2.1229;-2.3013,2.0943,-1.0405;-2.187,2.1558,-2.3522;-3.2806,2.5985,-3.2864;-4.1833,2.9108,-2.7424;-2.9364,3.4409,-3.9079;-3.551,1.7816,-3.975;-.4601,1.0832,-.0751;-.8417,1.4201,.8939;.5408,1.8351,-.634;1.0587,1.4948,-1.5365;.9102,3.1365,-.0966;1.7512,3.6443,-.628;.3769,3.6801,.8564;-.7335,-.3388,-.4571;-.4942,-.5304,-1.5133;-.1028,-1.0026,.1594;-1.7786,-.6202,-.2687; chk=alk_rad_iso_ts1.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1020.2685940779 33 33 33 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 -0.0246543003 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.317933 0.000000 5.385353 1.093190 0.000000 4.181126 1.092118 1.872060 0.000000 3.495895 1.361543 2.145035 2.136329 0.000000 4.426447 2.498196 2.742907 3.494919 1.495560 0.000000 5.689522 3.021154 2.801033 4.082405 2.523620 1.401906 0.000000 4.456901 3.694867 4.015171 4.602336 2.513255 1.402654 2.412249 0.000000 6.725818 4.387462 4.075468 5.461881 3.804736 2.429384 1.394469 2.785298 0.000000 6.039775 2.774305 2.343361 3.749588 2.736704 2.162942 1.092698 3.405250 2.155376 0.000000 5.721723 4.875265 4.987542 5.860016 3.797816 2.430272 2.786968 1.393627 2.412345 3.879500 0.000000 3.761672 3.965560 4.495075 4.697158 2.714974 2.161259 3.403924 1.093013 3.878301 4.310077 2.156706 0.000000 6.744678 5.159181 5.016293 6.223040 4.306695 2.811181 2.418734 2.417636 1.395218 3.405853 1.395824 3.406666 0.000000 7.704242 5.064894 4.585033 6.117207 4.677897 3.415726 2.155615 3.877902 1.092661 2.475671 3.404791 4.970892 2.160971 0.000000 6.087144 5.806243 5.980527 6.742470 4.667729 3.416785 3.879589 2.155400 3.404849 4.972115 1.092634 2.478644 2.161738 4.310722 0.000000 7.734203 6.229214 6.023859 7.300458 5.399280 3.903768 3.409463 3.408534 2.161862 4.307364 2.162451 4.308977 1.092587 2.492730 2.493766 0.000000 2.082973 2.417095 3.420727 2.655197 1.423469 2.497108 3.700954 2.973500 4.861584 3.995627 4.334012 2.699344 5.121836 5.798703 4.997072 6.186192 0.000000 1.098228 3.442722 4.476834 3.425457 2.604894 3.583459 4.897871 3.674316 5.968277 5.274664 5.013389 3.011734 6.021186 6.963223 5.455413 7.044086 1.318137 0.000000 2.224288 4.001195 4.912188 3.965407 3.344140 4.200917 5.567230 4.061136 6.554673 6.027580 5.334347 3.219421 6.461682 7.587466 5.624193 7.442542 2.501498 1.504847 0.000000 3.129868 3.529899 4.281624 3.635205 3.015837 3.773920 5.075264 3.698449 6.041127 5.537085 4.939899 2.998583 5.988987 7.049086 5.296291 6.967390 2.665559 2.169647 1.099279 0.000000 2.568422 4.500680 5.429712 4.204299 4.103902 5.146238 6.469970 5.131769 7.535510 6.816757 6.422442 4.318971 7.519691 8.540792 6.720561 8.514674 3.230907 2.152465 1.101964 1.787203 0.000000 2.588000 4.925460 5.793608 5.005244 4.084973 4.655499 6.053666 4.177844 6.871570 6.660769 5.293430 3.166431 6.554503 7.945096 5.367440 7.450151 3.204850 2.152689 1.102096 1.787220 1.770770 0.000000 2.951029 3.818606 4.658927 3.999415 3.008342 3.560060 4.249880 4.097527 5.245141 4.359961 5.124477 4.100437 5.627803 5.987556 5.802986 6.581180 2.311747 3.052494 4.534691 4.931193 5.136186 5.024999 0.000000 3.755622 3.268398 3.939003 3.580129 2.658206 3.120667 3.514234 3.968240 4.574688 3.437395 4.933873 4.236786 5.194205 5.205793 5.766692 6.159321 2.515287 3.589998 4.981117 5.158598 5.614978 5.583650 1.094550 0.000000 2.815172 4.348308 5.285537 4.174850 3.814965 4.700074 5.440615 5.274539 6.534803 5.414484 6.398849 5.120120 6.960698 7.256212 7.041158 7.934192 2.882777 3.239813 4.713951 5.283955 5.038642 5.282868 1.370958 2.101903 0.000000 2.653550 5.236659 6.229833 5.011845 4.604358 5.460164 6.322437 5.822114 7.353193 6.400992 6.929465 5.496394 7.627153 8.129131 7.439524 8.570278 3.448961 3.411343 4.807274 5.562210 5.037034 5.222884 2.147473 3.086031 1.094734 0.000000 3.695411 4.223421 5.083216 3.775262 4.156035 5.265081 5.844570 6.110255 7.070736 5.557148 7.293066 6.051014 7.719567 7.685233 8.051700 8.731182 3.505916 3.955078 5.294089 5.744171 5.423552 6.064728 2.468660 2.645061 1.455672 2.188755 0.000000 4.114699 5.124968 6.002497 4.516614 5.129731 6.311878 6.943169 7.103469 8.180219 6.645714 8.317814 6.946288 8.803301 8.800783 9.032077 9.817754 4.358439 4.549519 5.786145 6.342475 5.724680 6.541076 3.428539 3.739868 2.176783 2.434217 1.116949 0.000000 4.407921 3.617378 4.304392 3.171475 3.867045 4.970574 5.328017 6.036705 6.602030 4.844211 7.187070 6.155782 7.436076 7.106476 8.060076 8.452223 3.645008 4.380917 5.631173 5.859940 5.808046 6.509664 2.883082 2.567889 2.377465 3.311569 1.219900 2.023281 0.000000 3.259239 4.801298 5.578905 5.174955 3.685594 3.740022 4.476036 3.786513 5.144928 4.885610 4.560571 3.713996 5.187172 5.947204 5.030371 6.015230 2.952682 3.453610 4.808379 5.261555 5.571978 4.981005 1.497648 2.220506 2.526124 2.781953 3.861354 4.697749 4.371541 0.000000 2.816320 5.400612 6.278622 5.660207 4.250869 4.431547 5.354466 4.253516 6.014291 5.831307 5.061635 3.900237 5.891256 6.884832 5.349762 6.694671 3.221530 3.284086 4.549481 5.192512 5.241131 4.555165 2.161816 3.117666 2.727669 2.552143 4.174451 4.822256 4.909492 1.099828 0.000000 4.277343 5.604410 6.291358 5.996507 4.567388 4.472994 4.948975 4.551592 5.457291 5.288757 5.102951 4.622450 5.532626 6.120267 5.555231 6.243594 3.982895 4.541734 5.910948 6.354946 6.657031 6.060938 2.129143 2.637186 3.015977 3.234464 4.268950 5.064711 4.758531 1.103792 1.781590 0.000000 3.591151 4.569996 5.234279 5.146821 3.320945 2.992743 3.738788 2.822838 4.253244 4.343661 3.478772 2.866179 4.146767 5.121157 3.947299 4.965420 2.870033 3.494845 4.660726 4.936564 5.574624 4.758851 2.162808 2.528301 3.397349 3.759110 4.623064 5.547554 4.940149 1.098609 1.790795 1.771401 0.000000 C15H17O(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 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.1814,2.0437,.8413;-.2421,-.146,-2.335;.4689,-.6356,-3.0057;-1.2528,.0358,-2.7067;.1168,.2417,-1.0801;1.4746,-.0457,-.5229;2.1567,-1.2261,-.8496;2.0889,.8675,.3466;3.4263,-1.4797,-.3315;1.6828,-1.9624,-1.5032;3.3592,.6159,.8616;1.5649,1.7874,.6184;4.0326,-.5592,.5238;3.9413,-2.4075,-.592;3.8255,1.3419,1.5319;5.0262,-.7598,.9317;-.83,.867,-.2206;-1.3892,2.0219,.081;-1.0087,3.3426,-.5317;-.2319,3.2291,-1.3012;-1.8894,3.8206,-.9902;-.6367,4.0322,.2433;-1.5497,-.8178,1.1893;-1.0703,-1.5283,.5085;-2.9064,-.6675,1.0617;-3.4738,-.073,1.7849;-3.635,-1.2304,-.0658;-4.738,-1.055,-.049;-3.1325,-1.8528,-.9868;-.792,-.4427,2.4255;-1.2511,.4135,2.9409;-.7959,-1.2994,3.1214;.259,-.2091,2.207; 0.7323013 0.3382754 0.3112220 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.630115596620 -656.790153917323 -0.160038320702 -656.956153359357 -0.165999442034 -656.956396439943 -0.000243080586 -656.956431315468 -0.000034875525 -656.956435848272 -0.000004532804 -656.956437610220 -0.000001761948 -656.956438228548 -0.000000618327 -656.956438582166 -0.000000353618 -656.956438699557 -0.000000117392 -656.956438741536 -0.000000041978 -656.956438753544 -0.000000012008 -656.956438756530 -0.000000002987 -656.956438757766 -0.000000001236 -656.956438757929 -0.000000000163 -656.956438757949 -0.000000000020 -656.956438758 16 0.8191 6.531786525773e+02 -3.567022531224e+03 1.236646839081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.8191 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.01096 0.02661 -0.00521 -0.00530 -0.01042 0.00851 -0.00377 -0.00384 0.00136 0.00039 0.00130 0.00033 -0.00117 -0.00014 -0.00017 0.00031 0.17241 -0.01782 0.03683 -0.00051 -0.00064 -0.00196 -0.01587 0.00616 0.01867 -0.00417 -0.01217 -0.00033 0.01402 0.00972 -0.00064 -0.00331 -0.00150 48.98526 29.91968 -23.29851 -23.67432 -11.71372 9.56666 -4.24162 -4.32137 1.52417 1.72756 1.45617 1.48183 -1.31722 -0.64418 -0.76360 1.39199 193.82062 -20.02796 41.40078 -2.29179 -2.84153 -8.75668 -17.84369 27.55533 20.98385 -18.63998 -13.68626 -1.46607 -8.49896 10.92434 -2.85326 -14.81564 -6.68697 17.47916 10.67608 -8.31349 -8.44759 -4.17975 3.41362 -1.51352 -1.54197 0.54386 0.61644 0.51960 0.52876 -0.47002 -0.22986 -0.27247 0.49670 69.16002 -7.14648 14.77283 -0.81777 -1.01393 -3.12460 -6.36707 9.83243 7.48756 -6.65121 -4.88360 -0.52313 -3.03264 3.89807 -1.01811 -5.28659 -2.38608 16.33972 9.98013 -7.77155 -7.89690 -3.90727 3.19110 -1.41485 -1.44145 0.50841 0.57625 0.48573 0.49429 -0.43938 -0.21488 -0.25471 0.46432 64.65160 -6.68061 13.80981 -0.76446 -0.94783 -2.92091 -5.95201 9.19147 6.99946 -6.21763 -4.56525 -0.48903 -2.83495 3.64397 -0.95175 -4.94196 -2.23053 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 -0.002062 -0.153298 -0.000185 0.018955 0.057585 0.003596 0.003652 0.014567 -0.001786 0.003068 -0.001347 0.005165 0.006081 0.000557 0.000755 -0.000380 -0.133428 -0.027777 -0.026975 -0.003075 -0.000041 -0.003547 0.080444 0.002302 -0.142505 -0.012606 -0.003146 0.005109 -0.183190 -0.003341 -0.001798 -0.000129 -0.001246 0.009123 0.306541 0.004015 -0.006074 -0.124650 -0.009286 0.008713 0.003434 -0.002617 -0.000191 -0.003111 -0.002872 0.003319 0.000064 -0.000713 0.000622 0.164775 0.070842 0.046464 0.004357 0.003165 0.004816 -0.086745 0.002146 0.155696 0.006461 -0.000448 -0.003595 0.257227 -0.007481 -0.003469 -0.000619 -0.003327 -0.007061 -0.153242 -0.003830 -0.012881 0.067065 0.005690 -0.012365 -0.018001 0.004403 -0.002877 0.004458 -0.002293 -0.009400 -0.000621 -0.000042 -0.000242 -0.031347 -0.043065 -0.019489 -0.001282 -0.003124 -0.001269 0.006301 -0.004448 -0.013191 0.006145 0.003594 -0.001514 -0.074037 0.010822 0.005267 0.000748 0.004573 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 -0.006452 0.174871 -0.007668 -0.001676 -0.096049 0.002874 -0.007048 -0.003506 0.001974 -0.004375 0.003712 0.004734 -0.006730 -0.001109 0.000829 -0.000050 0.362551 -0.038840 0.007395 0.002923 -0.002256 0.001671 -0.057396 0.003139 0.095800 -0.005132 0.004382 0.002331 0.114029 -0.000214 0.000468 -0.000390 -0.001463 -0.003113 -0.065499 -0.027342 0.012943 0.015701 -0.009287 0.016265 0.009724 -0.005397 0.000896 -0.004682 0.003999 0.011197 -0.000221 0.000730 -0.000093 -0.185431 -0.065982 -0.004656 -0.004040 0.001931 0.001507 0.042593 0.006484 -0.067024 -0.017804 -0.003757 0.003454 -0.063561 0.002112 0.000616 0.000640 0.004408 0.006502 -0.172362 0.007095 -0.008827 0.116426 -0.012824 0.009256 0.012033 -0.006325 -0.001301 -0.005915 0.000780 0.012098 -0.000248 0.000279 0.000697 -0.407543 -0.005520 -0.022866 -0.003380 -0.001768 0.002513 0.116182 -0.009393 -0.217472 0.006268 0.010051 0.000519 -0.257114 -0.002594 -0.000675 -0.001784 -0.003436 0.1571 -0.2769 0.948 0.9048 0.4251 -0.0258 -0.3958 0.8618 0.3173 -0.0095 -0.005 0.0145 -5.056 -2.67 7.726 -1.804 -0.953 2.757 -1.687 -0.891 2.577 1 H 1 0.743 -0.0279 0.6687 -0.5945 0.4315 0.6785 0.3075 0.9017 -0.304 -0.2188 -0.2055 0.4243 -29.364 -27.571 56.934 -10.478 -9.838 20.316 -9.795 -9.197 18.991 2 C 13 0.6834 0.0018 0.73 0.2743 0.9261 -0.2591 0.6765 -0.3773 -0.6324 -0.0294 -2.0E-4 0.0297 -15.692 -0.129 15.821 -5.599 -0.046 5.645 -5.234 -0.043 5.277 3 H 1 -0.2533 0.4596 0.8512 0.2963 0.8745 -0.384 0.9209 -0.155 0.3577 -0.0215 -0.0028 0.0243 -11.471 -1.476 12.947 -4.093 -0.527 4.62 -3.826 -0.492 4.318 4 H 1 0.3298 0.8647 -0.3789 0.8233 -0.067 0.5636 -0.4619 0.4978 0.734 -0.2123 0.0762 0.1361 -28.488 10.219 18.269 -10.165 3.646 6.519 -9.503 3.409 6.094 5 C 13 0.1208 0.8412 0.527 0.8404 -0.3692 0.3967 -0.5283 -0.395 0.7516 -0.0169 -0.0021 0.019 -2.269 -0.275 2.544 -0.81 -0.098 0.908 -0.757 -0.092 0.849 6 C 13 -0.5088 -0.3141 0.8015 0.2736 0.8238 0.4966 0.8162 -0.472 0.3332 -0.0263 0.012 0.0144 -3.532 1.604 1.928 -1.26 0.572 0.688 -1.178 0.535 0.643 7 C 13 -0.2463 -0.3916 0.8866 -0.0853 0.92 0.3826 0.9654 -0.0186 0.2599 -0.026 0.0088 0.0173 -3.491 1.176 2.315 -1.246 0.42 0.826 -1.165 0.392 0.772 8 C 13 0.3454 0.734 0.5847 0.8422 -0.5173 0.152 -0.414 -0.4399 0.7969 -0.0067 -0.004 0.0107 -0.903 -0.533 1.436 -0.322 -0.19 0.512 -0.301 -0.178 0.479 9 C 13 0.3426 0.6674 0.6612 -0.4835 -0.4782 0.7332 0.8055 -0.5709 0.1588 -0.0037 -0.0026 0.0063 -1.988 -1.397 3.385 -0.709 -0.499 1.208 -0.663 -0.466 1.129 10 H 1 -0.3218 0.8857 0.3346 0.8365 0.1005 0.5386 -0.4435 -0.4533 0.7732 -0.0067 -0.0039 0.0106 -0.898 -0.526 1.424 -0.321 -0.188 0.508 -0.3 -0.175 0.475 11 C 13 -0.4949 0.7554 0.4294 -0.0952 -0.5383 0.8374 0.8637 0.3736 0.3383 -0.0055 -0.0032 0.0088 -2.951 -1.733 4.684 -1.053 -0.619 1.671 -0.984 -0.578 1.562 12 H 1 -0.4139 -0.4704 0.7794 -0.0169 0.86 0.5101 0.9101 -0.1979 0.3639 -0.0226 0.0106 0.012 -3.039 1.426 1.613 -1.084 0.509 0.576 -1.014 0.476 0.538 13 C 13 0.5065 0.6249 0.5941 -0.366 -0.468 0.8043 0.7807 -0.6248 -0.0083 -0.0011 -4.0E-4 0.0014 -0.571 -0.201 0.772 -0.204 -0.072 0.275 -0.191 -0.067 0.257 14 H 1 -0.4287 0.9015 0.0589 -0.3821 -0.24 0.8924 0.8186 0.3601 0.4474 -0.0011 -4.0E-4 0.0015 -0.581 -0.229 0.81 -0.207 -0.082 0.289 -0.194 -0.076 0.27 15 H 1 0.2147 -0.4649 0.859 0.9746 0.1595 -0.1572 -0.0639 0.8709 0.4873 -6.0E-4 -4.0E-4 0.001 -0.343 -0.199 0.542 -0.122 -0.071 0.193 -0.114 -0.066 0.181 16 H 1 -0.5892 0.6788 0.4384 0.6764 0.1175 0.7271 0.442 0.7249 -0.5284 -0.4131 -0.2697 0.6829 -55.439 -36.197 91.636 -19.782 -12.916 32.698 -18.493 -12.074 30.567 17 C 13 0.6785 0.1703 0.7146 -0.6165 -0.397 0.6799 -0.3995 0.9019 0.1643 -0.107 0.02 0.087 -14.362 2.682 11.68 -5.125 0.957 4.168 -4.791 0.894 3.896 18 C 13 0.7904 0.1047 0.6036 -0.6038 0.2991 0.7389 0.1032 0.9485 -0.2996 -0.0296 -0.0249 0.0545 -3.965 -3.347 7.312 -1.415 -1.194 2.609 -1.323 -1.116 2.439 19 C 13 0.7864 -0.0199 0.6173 -0.4806 0.6082 0.6318 0.388 0.7935 -0.4688 -0.0063 -0.0015 0.0078 -3.372 -0.781 4.153 -1.203 -0.279 1.482 -1.125 -0.26 1.385 20 H 1 -0.3767 0.1067 0.9202 0.7949 0.5473 0.2619 -0.4756 0.8301 -0.291 -0.0041 -0.001 0.0051 -2.198 -0.511 2.709 -0.784 -0.182 0.967 -0.733 -0.17 0.904 21 H 1 0.9124 -0.0553 -0.4055 0.3505 -0.4059 0.8441 0.2113 0.9122 0.351 -0.0043 -0.0019 0.0062 -2.304 -0.988 3.292 -0.822 -0.352 1.175 -0.768 -0.33 1.098 22 H 1 0.2602 0.798 -0.5437 -0.1845 0.5938 0.7832 0.9478 -0.1034 0.3017 -0.1846 0.0843 0.1003 -24.773 11.318 13.455 -8.84 4.039 4.801 -8.263 3.775 4.488 23 C 13 -0.397 0.5139 0.7605 0.8792 0.4507 0.1544 -0.2634 0.7299 -0.6307 -0.0142 0.0051 0.0091 -7.566 2.695 4.871 -2.7 0.962 1.738 -2.524 0.899 1.625 24 H 1 0.9637 -0.1254 0.2359 -0.1201 0.5853 0.8019 0.2386 0.8011 -0.549 -0.1714 -0.1619 0.3333 -22.997 -21.725 44.722 -8.206 -7.752 15.958 -7.671 -7.247 14.918 25 C 13 0.8596 0.0408 0.5093 0.2127 0.8777 -0.4293 -0.4646 0.4774 0.7458 -0.0234 0.0022 0.0212 -12.485 1.148 11.337 -4.455 0.41 4.045 -4.164 0.383 3.781 26 H 1 -0.5328 0.6529 -0.5384 0.8462 0.4183 -0.3301 -0.0097 0.6314 0.7754 -0.0123 5.0E-4 0.0118 -1.652 0.065 1.587 -0.59 0.023 0.566 -0.551 0.022 0.529 27 C 13 -0.31 0.926 0.2154 -0.3007 -0.3104 0.9018 0.902 0.2148 0.3746 -0.0043 -0.0028 0.0071 -2.27 -1.517 3.787 -0.81 -0.541 1.351 -0.757 -0.506 1.263 28 H 1 0.3157 0.394 0.8632 0.9254 -0.3289 -0.1883 0.2097 0.8582 -0.4685 -0.2147 -0.2108 0.4254 15.532 15.252 -30.784 5.542 5.442 -10.985 5.181 5.088 -10.269 29 O 17 -0.0184 0.99 0.1396 0.9898 0.0378 -0.1377 0.1416 -0.1357 0.9806 -0.0078 -0.0036 0.0115 -1.052 -0.489 1.541 -0.376 -0.174 0.55 -0.351 -0.163 0.514 30 C 13 -0.2704 0.9584 0.091 0.9594 0.2761 -0.0581 0.0808 -0.0716 0.9942 -0.0037 -0.0017 0.0054 -1.956 -0.908 2.863 -0.698 -0.324 1.022 -0.652 -0.303 0.955 31 H 1 -0.0263 0.8208 0.5707 0.9522 0.1944 -0.2357 0.3044 -0.5372 0.7866 -0.0018 -4.0E-4 0.0022 -0.985 -0.196 1.181 -0.352 -0.07 0.421 -0.329 -0.065 0.394 32 H 1 PT6435.200S Wed Nov 6 10:16:40 2024 -19.23006 -10.35694 -10.31252 -10.31241 -10.30836 -10.30498 -10.29299 -10.29122 -10.29093 -10.29059 -10.29033 -10.28983 -10.28920 -10.27997 -10.27837 -10.27656 -1.13251 -0.96818 -0.92638 -0.89688 -0.87391 -0.84632 -0.83031 -0.80780 -0.77700 -0.72176 -0.70541 -0.69796 -0.67669 -0.62268 -0.61708 -0.58338 -0.57306 -0.55417 -0.54444 -0.53877 -0.53261 -0.52612 -0.51020 -0.50462 -0.49102 -0.48910 -0.48649 -0.47841 -0.47103 -0.46901 -0.45937 -0.44908 -0.43508 -0.42550 -0.42341 -0.39770 -0.35662 -0.33944 -0.33530 -0.33327 -0.32001 -0.26296 0.01515 0.03808 0.05231 0.08291 0.11795 0.11824 0.13745 0.13882 0.14670 0.15083 0.15628 0.17330 0.17408 0.17973 0.18391 0.18984 0.19423 0.19868 0.20305 0.21325 0.21884 0.22136 0.22310 0.23280 0.23874 0.24354 0.24667 0.25607 0.26229 0.27777 0.27834 0.28281 0.28960 0.29354 0.29846 0.30299 0.31129 0.31769 0.32159 0.32537 0.32752 0.33878 0.34678 0.34854 0.36248 0.37174 0.37495 0.37624 0.38347 0.38490 0.39487 0.40210 0.40381 0.40805 0.41949 0.42561 0.43274 0.43547 0.44029 0.44327 0.45170 0.45945 0.46641 0.46850 0.47665 0.48858 0.49299 0.49458 0.49742 0.50248 0.50503 0.50820 0.51161 0.51462 0.52077 0.52254 0.52968 0.53593 0.53749 0.53882 0.54201 0.55124 0.55719 0.56139 0.56690 0.57079 0.57488 0.58449 0.58719 0.58874 0.60061 0.60634 0.61598 0.61930 0.62040 0.63223 0.63957 0.65558 0.65979 0.66575 0.67096 0.67676 0.68949 0.69751 0.70291 0.71758 0.72518 0.72766 0.73455 0.74054 0.74903 0.75053 0.75915 0.76077 0.76922 0.77490 0.78229 0.79153 0.79430 0.81025 0.82448 0.83013 0.83416 0.84111 0.85813 0.86697 0.87055 0.87322 0.87871 0.89074 0.90763 0.92450 0.92955 0.94278 0.94973 0.94997 0.96650 0.97516 0.98049 0.98717 0.99337 0.99939 1.00568 1.01061 1.01726 1.02171 1.03299 1.04267 1.04727 1.05197 1.06194 1.07021 1.07798 1.08121 1.08518 1.08930 1.09522 1.10054 1.11147 1.11651 1.12023 1.13164 1.14100 1.14451 1.15266 1.16504 1.16895 1.17580 1.18805 1.19088 1.19879 1.20875 1.22391 1.22890 1.23063 1.24033 1.24266 1.25832 1.26267 1.26852 1.27064 1.28328 1.29678 1.30658 1.31118 1.31824 1.32597 1.32968 1.34179 1.34824 1.35167 1.36655 1.37351 1.38081 1.38539 1.39288 1.39942 1.40161 1.41036 1.41452 1.42295 1.43034 1.43463 1.43898 1.44644 1.45352 1.46468 1.47261 1.48743 1.49425 1.50512 1.51274 1.51894 1.52560 1.53018 1.53627 1.53820 1.54345 1.54631 1.54907 1.56050 1.56409 1.57400 1.57865 1.58630 1.58961 1.59887 1.60828 1.61450 1.62367 1.62583 1.63615 1.64372 1.65723 1.66805 1.67243 1.67728 1.69401 1.70502 1.71034 1.71542 1.72507 1.73097 1.74555 1.76086 1.76152 1.76556 1.78487 1.79602 1.80019 1.80190 1.81229 1.82051 1.84158 1.85349 1.86411 1.87623 1.88405 1.89127 1.89803 1.92454 1.93142 1.93998 1.94983 1.96930 1.99439 2.02007 2.03999 2.04395 2.05901 2.06693 2.07988 2.08971 2.10135 2.11108 2.11408 2.13943 2.15869 2.17087 2.18212 2.19070 2.20272 2.20652 2.22377 2.23605 2.24486 2.25859 2.27840 2.29304 2.31571 2.32666 2.33543 2.35964 2.37161 2.37905 2.38573 2.39784 2.41621 2.43182 2.44393 2.46146 2.48088 2.48734 2.50963 2.51704 2.53602 2.57553 2.59743 2.60579 2.61826 2.63084 2.65148 2.66844 2.67887 2.68724 2.70620 2.70942 2.72443 2.73948 2.74208 2.74812 2.75245 2.76042 2.77200 2.77525 2.79048 2.79856 2.80678 2.81954 2.82536 2.83399 2.84034 2.84666 2.85066 2.86151 2.87112 2.87406 2.88544 2.88868 2.89611 2.90240 2.90741 2.91230 2.92039 2.92207 2.93767 2.93876 2.95292 2.95705 2.95810 2.98204 2.98916 2.99248 3.00379 3.00733 3.01324 3.01680 3.02234 3.03616 3.04666 3.05715 3.06743 3.07043 3.08386 3.08892 3.09287 3.10061 3.10411 3.11107 3.11662 3.12056 3.12535 3.12794 3.14098 3.14492 3.14534 3.15475 3.15872 3.16496 3.17514 3.17920 3.18761 3.19198 3.20914 3.21359 3.22104 3.22517 3.22746 3.23049 3.24640 3.25431 3.26174 3.27794 3.27982 3.29272 3.29678 3.30264 3.30925 3.31202 3.31619 3.33268 3.33911 3.34093 3.34796 3.35620 3.37169 3.38023 3.38384 3.39172 3.39544 3.40677 3.41544 3.41638 3.42527 3.42629 3.44212 3.44992 3.45778 3.46436 3.47572 3.48482 3.48803 3.49394 3.49788 3.50535 3.50699 3.51390 3.51846 3.53072 3.54053 3.55148 3.56096 3.56561 3.57652 3.58503 3.58682 3.59256 3.60163 3.60676 3.60915 3.62084 3.62535 3.63030 3.63805 3.64951 3.66029 3.66952 3.67853 3.68521 3.69903 3.70355 3.71736 3.72346 3.73154 3.73643 3.73973 3.76391 3.76875 3.77839 3.78391 3.80227 3.81611 3.82372 3.82570 3.83547 3.85339 3.85901 3.86015 3.86770 3.87475 3.88083 3.88965 3.89296 3.90447 3.90842 3.91210 3.91671 3.91846 3.93042 3.94081 3.94616 3.94975 3.95597 3.96285 3.97635 3.98209 3.98716 3.99804 4.00368 4.01294 4.02354 4.03418 4.04781 4.05404 4.05964 4.07480 4.08189 4.08883 4.09528 4.10368 4.11333 4.12536 4.13630 4.13864 4.14783 4.15495 4.16074 4.17199 4.18484 4.20010 4.20519 4.21459 4.22245 4.22482 4.23498 4.23894 4.24543 4.25895 4.26573 4.27557 4.28120 4.28799 4.30087 4.30610 4.31211 4.32257 4.33162 4.33833 4.35144 4.35897 4.36914 4.37245 4.37981 4.38738 4.39136 4.39812 4.40630 4.42002 4.42915 4.43826 4.44731 4.45467 4.46786 4.47148 4.48596 4.50510 4.51825 4.53020 4.53942 4.55980 4.57426 4.58802 4.59978 4.60699 4.62404 4.64321 4.65408 4.67449 4.69033 4.69407 4.71610 4.73064 4.73441 4.74957 4.75064 4.76952 4.77228 4.78447 4.78916 4.79991 4.81245 4.81573 4.82295 4.82899 4.83704 4.84993 4.86196 4.86710 4.88375 4.90606 4.92218 4.93809 4.93863 4.95020 4.96210 4.97966 4.99164 5.01678 5.02961 5.03852 5.05394 5.06474 5.08013 5.08071 5.09150 5.09839 5.10576 5.16984 5.18437 5.21359 5.22577 5.23208 5.23903 5.26250 5.26882 5.27333 5.31154 5.32158 5.32984 5.34284 5.35878 5.36510 5.37907 5.39087 5.41235 5.41867 5.42739 5.43817 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1.79023 1.79862 1.80156 1.80356 1.81247 1.82072 1.84392 1.85588 1.86718 1.87870 1.88656 1.89388 1.90033 1.92650 1.93329 1.94358 1.95253 1.97359 1.99750 2.02464 2.04100 2.04555 2.06130 2.06896 2.08316 2.09212 2.10335 2.11363 2.11511 2.14044 2.16065 2.17294 2.18284 2.19338 2.20377 2.20840 2.22526 2.23898 2.24670 2.26217 2.28247 2.29792 2.31720 2.33034 2.33983 2.36116 2.37485 2.38093 2.38772 2.39952 2.41757 2.43364 2.44673 2.46200 2.48220 2.48826 2.51181 2.51912 2.53664 2.57764 2.60010 2.60817 2.62051 2.63221 2.65358 2.67077 2.68164 2.68917 2.70732 2.71096 2.72611 2.74060 2.74402 2.74942 2.75378 2.76298 2.77557 2.77630 2.79342 2.80118 2.80915 2.82089 2.82939 2.83622 2.84214 2.84922 2.85263 2.86349 2.87442 2.87579 2.88722 2.89326 2.89861 2.90344 2.90990 2.91326 2.92305 2.92525 2.94078 2.94243 2.95616 2.95963 2.96453 2.98541 2.98988 2.99408 3.00604 3.00897 3.01577 3.02084 3.02563 3.03784 3.05316 3.05860 3.06866 3.07275 3.08443 3.08944 3.09458 3.10165 3.10471 3.11291 3.11771 3.12369 3.12685 3.12939 3.14354 3.14737 3.14786 3.15650 3.16212 3.16971 3.17650 3.18328 3.18960 3.19392 3.21161 3.21670 3.22287 3.22839 3.23032 3.23279 3.24681 3.25697 3.26219 3.27968 3.28305 3.29523 3.29877 3.30300 3.31132 3.31348 3.32001 3.33465 3.34003 3.34419 3.34998 3.36294 3.37428 3.38219 3.38709 3.39316 3.39754 3.40973 3.41661 3.41869 3.42635 3.42936 3.44317 3.45218 3.45898 3.46619 3.47993 3.48621 3.48952 3.49610 3.49875 3.50687 3.50909 3.51618 3.51951 3.53277 3.54314 3.55290 3.56343 3.56800 3.57880 3.58523 3.58793 3.59354 3.60476 3.60835 3.61203 3.62176 3.62816 3.63430 3.64056 3.65160 3.66440 3.67076 3.67970 3.68870 3.70175 3.70550 3.72044 3.72670 3.73565 3.73774 3.74239 3.76794 3.76940 3.78088 3.78550 3.80340 3.81783 3.82468 3.82865 3.83705 3.85403 3.85989 3.86128 3.86839 3.87609 3.88229 3.89197 3.89603 3.90572 3.91000 3.91344 3.91694 3.92090 3.93164 3.94216 3.94813 3.95089 3.95704 3.96403 3.97754 3.98346 3.98876 3.99967 4.00438 4.01371 4.02403 4.03512 4.04905 4.05489 4.06037 4.07625 4.08283 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5.50630 5.52615 5.53194 5.54856 5.55081 5.56925 5.58124 5.59267 5.61057 5.65724 5.69182 5.70665 5.71102 5.73044 5.74932 5.75119 5.79504 5.79855 5.80762 5.83807 5.86784 5.90953 5.93504 5.96992 6.04980 6.06987 6.14141 6.22512 6.24911 6.27715 6.48112 6.48966 6.66754 6.76250 6.91891 6.96331 7.17490 7.21535 22.79946 22.86895 23.03966 23.13715 23.21518 23.28445 23.31113 23.32349 23.36144 23.41530 23.57942 23.62539 23.68268 23.76323 24.16896 44.02873 2-A. 1.7081 3.1502 3.1138 4.7473 -90.6611 -94.0632 -93.7873 -12.4959 -5.6800 0.1395 2.1761 -1.2260 -0.9501 -12.4959 -5.6800 0.1395 4.7120 22.2382 1.2612 18.8183 12.9019 41.4570 -2.0899 0.9820 7.7263 20.6259 -3030.0748 -1206.4007 -884.7847 -108.7417 21.4960 -70.5577 7.4783 -4.9133 16.2706 -772.8665 -725.3373 -363.5559 -5.5956 -26.6178 -16.7396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.9564388 S2=0.819083 S2-1=0. S2A=0.753302 RMSD=9.814e-09 Dipole=-0.5567507,-1.3213821,-1.1968256 Quadrupole=-2.5655762,-3.1729371,5.7385134,-2.6311798,-7.8352095,-3.609072 PG=C01 [X(C15H17O1)] 0 -1.2384112143 1.8532891481 -2.8155265549 0 -3.2294940365 3.6295937194 0.5793038829 0 -3.8863308117 3.8629657286 1.421424234 0 -2.6238903358 4.4382219262 0.1644702366 0 -3.1732221126 2.3769786526 0.0486549332 0 -3.9459165741 1.236899958 0.631633978 0 -4.1609191461 1.1390277073 2.0134934862 0 -4.4673044015 0.2372145276 -0.2027659522 0 -4.890740489 0.0765245273 2.5454639829 0 -3.7388981364 1.8931733015 2.6821872233 0 -5.1997944605 -0.8227306167 0.3284311419 0 -4.2990396728 0.2948926589 -1.2812083214 0 -5.4142567427 -0.9065361784 1.7051328208 0 -5.0438023043 0.0126411761 3.6254639772 0 -5.6046626833 -1.5887293889 -0.3372843735 0 -5.9835463225 -1.7402955659 2.1228669996 0 -2.3013399618 2.0942512853 -1.0404499607 0 -2.1870385041 2.1558106938 -2.3521777938 0 -3.280568368 2.5984859895 -3.2864133616 0 -4.1833027217 2.9108048384 -2.7424087956 0 -2.9363776289 3.4409035751 -3.9078558399 0 -3.5510357731 1.7815927951 -3.9749970125 0 -0.4601004068 1.0832360673 -0.0751207016 0 -0.8416887596 1.4201012398 0.8938740372 0 0.5408477892 1.8350953681 -0.6339906081 0 1.058710301 1.4947709715 -1.5364538956 0 0.9102351166 3.1365260958 -0.0965772402 0 1.7512066097 3.6443438305 -0.6280496004 0 0.3768994333 3.6801217469 0.8564246534 0 -0.7335167894 -0.3388407141 -0.4570766156 0 -0.494195139 -0.53041648 -1.5133173969 0 -0.1028156572 -1.0025732795 0.1593908496 0 -1.7786430963 -0.6202053052 -0.2686974121 Gaussian 16 6-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06L def2TZVPP SP #pM06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2384,1.8533,-2.8155;-3.2295,3.6296,.5793;-3.8863,3.863,1.4214;-2.6239,4.4382,.1645;-3.1732,2.377,.0487;-3.9459,1.2369,.6316;-4.1609,1.139,2.0135;-4.4673,.2372,-.2028;-4.8907,.0765,2.5455;-3.7389,1.8932,2.6822;-5.1998,-.8227,.3284;-4.299,.2949,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5887,-.3373;-5.9835,-1.7403,2.1229;-2.3013,2.0943,-1.0405;-2.187,2.1558,-2.3522;-3.2806,2.5985,-3.2864;-4.1833,2.9108,-2.7424;-2.9364,3.4409,-3.9079;-3.551,1.7816,-3.975;-.4601,1.0832,-.0751;-.8417,1.4201,.8939;.5408,1.8351,-.634;1.0587,1.4948,-1.5365;.9102,3.1365,-.0966;1.7512,3.6443,-.628;.3769,3.6801,.8564;-.7335,-.3388,-.4571;-.4942,-.5304,-1.5133;-.1028,-1.0026,.1594;-1.7786,-.6202,-.2687; chk=alk_rad_iso_ts1.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1020.2685940779 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.317933 0.000000 5.385353 1.093190 0.000000 4.181126 1.092118 1.872060 0.000000 3.495895 1.361543 2.145035 2.136329 0.000000 4.426447 2.498196 2.742907 3.494919 1.495560 0.000000 5.689522 3.021154 2.801033 4.082405 2.523620 1.401906 0.000000 4.456901 3.694867 4.015171 4.602336 2.513255 1.402654 2.412249 0.000000 6.725818 4.387462 4.075468 5.461881 3.804736 2.429384 1.394469 2.785298 0.000000 6.039775 2.774305 2.343361 3.749588 2.736704 2.162942 1.092698 3.405250 2.155376 0.000000 5.721723 4.875265 4.987542 5.860016 3.797816 2.430272 2.786968 1.393627 2.412345 3.879500 0.000000 3.761672 3.965560 4.495075 4.697158 2.714974 2.161259 3.403924 1.093013 3.878301 4.310077 2.156706 0.000000 6.744678 5.159181 5.016293 6.223040 4.306695 2.811181 2.418734 2.417636 1.395218 3.405853 1.395824 3.406666 0.000000 7.704242 5.064894 4.585033 6.117207 4.677897 3.415726 2.155615 3.877902 1.092661 2.475671 3.404791 4.970892 2.160971 0.000000 6.087144 5.806243 5.980527 6.742470 4.667729 3.416785 3.879589 2.155400 3.404849 4.972115 1.092634 2.478644 2.161738 4.310722 0.000000 7.734203 6.229214 6.023859 7.300458 5.399280 3.903768 3.409463 3.408534 2.161862 4.307364 2.162451 4.308977 1.092587 2.492730 2.493766 0.000000 2.082973 2.417095 3.420727 2.655197 1.423469 2.497108 3.700954 2.973500 4.861584 3.995627 4.334012 2.699344 5.121836 5.798703 4.997072 6.186192 0.000000 1.098228 3.442722 4.476834 3.425457 2.604894 3.583459 4.897871 3.674316 5.968277 5.274664 5.013389 3.011734 6.021186 6.963223 5.455413 7.044086 1.318137 0.000000 2.224288 4.001195 4.912188 3.965407 3.344140 4.200917 5.567230 4.061136 6.554673 6.027580 5.334347 3.219421 6.461682 7.587466 5.624193 7.442542 2.501498 1.504847 0.000000 3.129868 3.529899 4.281624 3.635205 3.015837 3.773920 5.075264 3.698449 6.041127 5.537085 4.939899 2.998583 5.988987 7.049086 5.296291 6.967390 2.665559 2.169647 1.099279 0.000000 2.568422 4.500680 5.429712 4.204299 4.103902 5.146238 6.469970 5.131769 7.535510 6.816757 6.422442 4.318971 7.519691 8.540792 6.720561 8.514674 3.230907 2.152465 1.101964 1.787203 0.000000 2.588000 4.925460 5.793608 5.005244 4.084973 4.655499 6.053666 4.177844 6.871570 6.660769 5.293430 3.166431 6.554503 7.945096 5.367440 7.450151 3.204850 2.152689 1.102096 1.787220 1.770770 0.000000 2.951029 3.818606 4.658927 3.999415 3.008342 3.560060 4.249880 4.097527 5.245141 4.359961 5.124477 4.100437 5.627803 5.987556 5.802986 6.581180 2.311747 3.052494 4.534691 4.931193 5.136186 5.024999 0.000000 3.755622 3.268398 3.939003 3.580129 2.658206 3.120667 3.514234 3.968240 4.574688 3.437395 4.933873 4.236786 5.194205 5.205793 5.766692 6.159321 2.515287 3.589998 4.981117 5.158598 5.614978 5.583650 1.094550 0.000000 2.815172 4.348308 5.285537 4.174850 3.814965 4.700074 5.440615 5.274539 6.534803 5.414484 6.398849 5.120120 6.960698 7.256212 7.041158 7.934192 2.882777 3.239813 4.713951 5.283955 5.038642 5.282868 1.370958 2.101903 0.000000 2.653550 5.236659 6.229833 5.011845 4.604358 5.460164 6.322437 5.822114 7.353193 6.400992 6.929465 5.496394 7.627153 8.129131 7.439524 8.570278 3.448961 3.411343 4.807274 5.562210 5.037034 5.222884 2.147473 3.086031 1.094734 0.000000 3.695411 4.223421 5.083216 3.775262 4.156035 5.265081 5.844570 6.110255 7.070736 5.557148 7.293066 6.051014 7.719567 7.685233 8.051700 8.731182 3.505916 3.955078 5.294089 5.744171 5.423552 6.064728 2.468660 2.645061 1.455672 2.188755 0.000000 4.114699 5.124968 6.002497 4.516614 5.129731 6.311878 6.943169 7.103469 8.180219 6.645714 8.317814 6.946288 8.803301 8.800783 9.032077 9.817754 4.358439 4.549519 5.786145 6.342475 5.724680 6.541076 3.428539 3.739868 2.176783 2.434217 1.116949 0.000000 4.407921 3.617378 4.304392 3.171475 3.867045 4.970574 5.328017 6.036705 6.602030 4.844211 7.187070 6.155782 7.436076 7.106476 8.060076 8.452223 3.645008 4.380917 5.631173 5.859940 5.808046 6.509664 2.883082 2.567889 2.377465 3.311569 1.219900 2.023281 0.000000 3.259239 4.801298 5.578905 5.174955 3.685594 3.740022 4.476036 3.786513 5.144928 4.885610 4.560571 3.713996 5.187172 5.947204 5.030371 6.015230 2.952682 3.453610 4.808379 5.261555 5.571978 4.981005 1.497648 2.220506 2.526124 2.781953 3.861354 4.697749 4.371541 0.000000 2.816320 5.400612 6.278622 5.660207 4.250869 4.431547 5.354466 4.253516 6.014291 5.831307 5.061635 3.900237 5.891256 6.884832 5.349762 6.694671 3.221530 3.284086 4.549481 5.192512 5.241131 4.555165 2.161816 3.117666 2.727669 2.552143 4.174451 4.822256 4.909492 1.099828 0.000000 4.277343 5.604410 6.291358 5.996507 4.567388 4.472994 4.948975 4.551592 5.457291 5.288757 5.102951 4.622450 5.532626 6.120267 5.555231 6.243594 3.982895 4.541734 5.910948 6.354946 6.657031 6.060938 2.129143 2.637186 3.015977 3.234464 4.268950 5.064711 4.758531 1.103792 1.781590 0.000000 3.591151 4.569996 5.234279 5.146821 3.320945 2.992743 3.738788 2.822838 4.253244 4.343661 3.478772 2.866179 4.146767 5.121157 3.947299 4.965420 2.870033 3.494845 4.660726 4.936564 5.574624 4.758851 2.162808 2.528301 3.397349 3.759110 4.623064 5.547554 4.940149 1.098609 1.790795 1.771401 0.000000 C15H17O(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 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.1814,2.0437,.8413;-.2421,-.146,-2.335;.4689,-.6356,-3.0057;-1.2528,.0358,-2.7067;.1168,.2417,-1.0801;1.4746,-.0457,-.5229;2.1567,-1.2261,-.8496;2.0889,.8675,.3466;3.4263,-1.4797,-.3315;1.6828,-1.9624,-1.5032;3.3592,.6159,.8616;1.5649,1.7874,.6184;4.0326,-.5592,.5238;3.9413,-2.4075,-.592;3.8255,1.3419,1.5319;5.0262,-.7598,.9317;-.83,.867,-.2206;-1.3892,2.0219,.081;-1.0087,3.3426,-.5317;-.2319,3.2291,-1.3012;-1.8894,3.8206,-.9902;-.6367,4.0322,.2433;-1.5497,-.8178,1.1893;-1.0703,-1.5283,.5085;-2.9064,-.6675,1.0617;-3.4738,-.073,1.7849;-3.635,-1.2304,-.0658;-4.738,-1.055,-.049;-3.1325,-1.8528,-.9868;-.792,-.4427,2.4255;-1.2511,.4135,2.9409;-.7959,-1.2994,3.1214;.259,-.2091,2.207; 0.7323013 0.3382754 0.3112220 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.064761929031 -657.076747615675 -0.011985686644 -657.087051202472 -0.010303586797 -657.088323308566 -0.001272106094 -657.088603640039 -0.000280331473 -657.088666876513 -0.000063236474 -657.088671213065 -0.000004336552 -657.088673779963 -0.000002566899 -657.088674271684 -0.000000491721 -657.088674504859 -0.000000233175 -657.088674572939 -0.000000068080 -657.088674582719 -0.000000009780 -657.088674585083 -0.000000002364 -657.088674585897 -0.000000000814 -657.088674586102 -0.000000000205 -657.088674586152 -0.000000000050 -657.088674586190 -0.000000000038 -657.088674586 17 0.7899 6.537980667754e+02 -3.567578561452e+03 1.236426564982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7899 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.01121 0.05660 -0.00685 -0.00660 -0.01632 0.00760 -0.00411 -0.00394 0.00136 0.00037 0.00140 0.00032 -0.00206 -0.00010 -0.00014 0.00034 0.22840 -0.02715 0.03841 -0.00034 -0.00046 -0.00195 -0.02170 0.00589 0.04233 -0.00578 -0.00886 -0.00090 0.03390 0.00811 -0.00047 -0.00191 -0.00100 50.09913 63.62677 -30.62875 -29.50850 -18.34399 8.53930 -4.61680 -4.42511 1.53331 1.64535 1.56937 1.41955 -2.31829 -0.46852 -0.61956 1.52526 256.76745 -30.51717 43.18575 -1.53842 -2.04091 -8.70582 -24.39905 26.33761 47.58266 -25.84531 -9.95513 -4.00853 -20.54923 9.11866 -2.09083 -8.54696 -4.46537 17.87661 22.70361 -10.92910 -10.52937 -6.54559 3.04704 -1.64739 -1.57899 0.54712 0.58710 0.55999 0.50653 -0.82722 -0.16718 -0.22107 0.54425 91.62101 -10.88928 15.40975 -0.54895 -0.72825 -3.10645 -8.70619 9.39792 16.97868 -9.22225 -3.55224 -1.43034 -7.33247 3.25376 -0.74606 -3.04977 -1.59335 16.71127 21.22361 -10.21665 -9.84298 -6.11890 2.84840 -1.54000 -1.47606 0.51146 0.54883 0.52349 0.47351 -0.77330 -0.15628 -0.20666 0.50877 85.64840 -10.17943 14.40522 -0.51316 -0.68077 -2.90395 -8.13865 8.78528 15.87187 -8.62107 -3.32067 -1.33710 -6.85448 3.04166 -0.69743 -2.85096 -1.48949 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 -0.002401 -0.142909 -0.000977 0.020549 0.038560 0.004411 0.003182 0.011993 -0.000573 0.002873 -0.000218 0.004774 0.004633 0.000674 0.000870 -0.000165 -0.120798 -0.025615 -0.025140 -0.002942 0.000194 -0.003685 0.060061 0.001001 -0.131052 -0.011894 -0.010582 0.006345 -0.157971 -0.003691 -0.002056 -0.000563 -0.000833 0.009524 0.297451 0.004004 -0.006986 -0.089189 -0.007570 0.006477 0.001299 -0.001840 -0.000094 -0.002333 -0.002642 0.002427 -0.000047 -0.000722 0.000412 0.143501 0.063775 0.043408 0.004241 0.003038 0.004790 -0.064543 0.003785 0.141513 0.006259 0.010738 -0.003863 0.235057 -0.006097 -0.003257 -0.000602 -0.003473 -0.007124 -0.154543 -0.003028 -0.013563 0.050629 0.003159 -0.009660 -0.013291 0.002413 -0.002779 0.002551 -0.002132 -0.007060 -0.000627 -0.000148 -0.000247 -0.022703 -0.038160 -0.018268 -0.001299 -0.003232 -0.001106 0.004482 -0.004785 -0.010461 0.005636 -0.000156 -0.002482 -0.077085 0.009788 0.005313 0.001165 0.004306 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 -0.006288 0.167641 -0.008267 -0.001769 -0.071796 0.000846 -0.005949 -0.002124 0.000846 -0.004289 0.002400 0.004527 -0.004974 -0.001012 0.000674 -0.000067 0.342208 -0.032972 0.006199 0.002604 -0.002533 0.001778 -0.040650 0.002378 0.085912 -0.005867 0.006871 0.001970 0.115945 -0.000236 0.000432 -0.000373 -0.001224 -0.002479 -0.064770 -0.028887 0.015044 0.009984 -0.005841 0.012002 0.007588 -0.003397 0.000718 -0.002415 0.003801 0.008330 -0.000100 0.000746 -0.000035 -0.169566 -0.062051 -0.004549 -0.004251 0.002167 0.001698 0.030517 0.004762 -0.065641 -0.018107 -0.006178 0.003220 -0.061307 0.001348 0.000533 0.000815 0.004459 0.006120 -0.164669 0.008580 -0.009177 0.088875 -0.008506 0.006784 0.008669 -0.003905 -0.001046 -0.003609 0.000926 0.008958 -0.000215 0.000226 0.000520 -0.380515 -0.008676 -0.020976 -0.003295 -0.001936 0.002791 0.079932 -0.008320 -0.201472 0.006844 -0.002435 -0.000077 -0.231796 -0.003668 -0.000147 -0.002067 -0.003144 0.0862 -0.2837 0.955 0.9228 0.384 0.0308 -0.3754 0.8787 0.2949 -0.0092 -0.0051 0.0143 -4.89 -2.721 7.611 -1.745 -0.971 2.716 -1.631 -0.908 2.539 1 H 1 0.5417 0.0914 0.8356 0.7817 -0.4203 -0.4608 0.3091 0.9028 -0.2991 -0.2145 -0.1949 0.4094 -28.789 -26.149 54.938 -10.273 -9.331 19.603 -9.603 -8.722 18.325 2 C 13 0.6924 -0.0133 0.7214 0.2911 0.92 -0.2624 0.6602 -0.3917 -0.6409 -0.0309 -0.0011 0.032 -16.494 -0.565 17.059 -5.885 -0.202 6.087 -5.502 -0.189 5.69 3 H 1 -0.2738 0.4496 0.8502 0.2943 0.8808 -0.371 0.9157 -0.1486 0.3735 -0.0233 -0.0037 0.027 -12.411 -1.98 14.391 -4.429 -0.707 5.135 -4.14 -0.661 4.8 4 H 1 0.3355 0.86 -0.3844 0.8363 -0.0841 0.5418 -0.4336 0.5033 0.7475 -0.1569 0.0522 0.1047 -21.057 7.011 14.046 -7.514 2.502 5.012 -7.024 2.339 4.685 5 C 13 0.1333 0.8498 0.51 0.7904 -0.4016 0.4626 -0.5979 -0.3414 0.7252 -0.0125 6.0E-4 0.012 -1.683 0.076 1.607 -0.601 0.027 0.574 -0.561 0.025 0.536 6 C 13 -0.5015 -0.3204 0.8037 0.3759 0.756 0.5359 0.7792 -0.5709 0.2587 -0.0199 0.0083 0.0115 -2.664 1.118 1.546 -0.951 0.399 0.552 -0.889 0.373 0.516 7 C 13 -0.2419 -0.398 0.8849 -0.1328 0.917 0.3762 0.9612 0.0265 0.2746 -0.0193 0.0052 0.0141 -2.585 0.693 1.892 -0.922 0.247 0.675 -0.862 0.231 0.631 8 C 13 0.342 0.7376 0.5822 0.8308 -0.5269 0.1795 -0.4391 -0.4222 0.793 -0.0045 -0.0018 0.0064 -0.608 -0.247 0.855 -0.217 -0.088 0.305 -0.203 -0.083 0.285 9 C 13 0.393 0.6855 0.6129 -0.447 -0.4401 0.7788 0.8036 -0.58 0.1335 -0.0035 -0.0026 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5.50431 5.53001 5.54020 5.55064 5.56635 5.57862 5.61946 5.64507 5.69245 5.72513 5.75591 5.76756 5.79545 5.79899 5.80732 5.83183 5.84188 5.86012 5.89933 5.92652 5.96299 5.98985 6.01873 6.08897 6.11847 6.19792 6.25691 6.30415 6.33027 6.50986 6.51588 6.71579 6.83692 6.98737 7.02779 7.22103 7.31382 22.79047 22.85751 23.03300 23.12911 23.21122 23.28064 23.30650 23.32015 23.35763 23.41006 23.57952 23.61894 23.67795 23.75968 24.17512 44.11577 2-A. 2.1019 3.1954 3.0835 4.9129 -92.7050 -93.5128 -93.4190 -12.1097 -5.8568 -0.7288 0.5073 -0.3005 -0.2067 -12.1097 -5.8568 -0.7288 14.6121 22.2608 2.9963 16.3031 15.0509 37.6923 -2.0139 0.7505 7.7691 19.5683 -3100.1155 -1192.2573 -878.0871 -107.0612 13.1389 -65.5367 3.8981 -5.3762 12.5746 -770.1544 -719.3655 -359.5943 -9.9059 -25.5216 -15.0414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.0886746 S2=0.789947 S2-1=0. S2A=0.751211 RMSD=5.235e-09 Dipole=-0.6958692,-1.381745,-1.1586864 Quadrupole=-2.7098747,-3.0629979,5.7728727,-3.5944674,-6.9851739,-3.6989513 PG=C01 [X(C15H17O1)] 0 -1.2384112143 1.8532891481 -2.8155265549 0 -3.2294940365 3.6295937194 0.5793038829 0 -3.8863308117 3.8629657286 1.421424234 0 -2.6238903358 4.4382219262 0.1644702366 0 -3.1732221126 2.3769786526 0.0486549332 0 -3.9459165741 1.236899958 0.631633978 0 -4.1609191461 1.1390277073 2.0134934862 0 -4.4673044015 0.2372145276 -0.2027659522 0 -4.890740489 0.0765245273 2.5454639829 0 -3.7388981364 1.8931733015 2.6821872233 0 -5.1997944605 -0.8227306167 0.3284311419 0 -4.2990396728 0.2948926589 -1.2812083214 0 -5.4142567427 -0.9065361784 1.7051328208 0 -5.0438023043 0.0126411761 3.6254639772 0 -5.6046626833 -1.5887293889 -0.3372843735 0 -5.9835463225 -1.7402955659 2.1228669996 0 -2.3013399618 2.0942512853 -1.0404499607 0 -2.1870385041 2.1558106938 -2.3521777938 0 -3.280568368 2.5984859895 -3.2864133616 0 -4.1833027217 2.9108048384 -2.7424087956 0 -2.9363776289 3.4409035751 -3.9078558399 0 -3.5510357731 1.7815927951 -3.9749970125 0 -0.4601004068 1.0832360673 -0.0751207016 0 -0.8416887596 1.4201012398 0.8938740372 0 0.5408477892 1.8350953681 -0.6339906081 0 1.058710301 1.4947709715 -1.5364538956 0 0.9102351166 3.1365260958 -0.0965772402 0 1.7512066097 3.6443438305 -0.6280496004 0 0.3768994333 3.6801217469 0.8564246534 0 -0.7335167894 -0.3388407141 -0.4570766156 0 -0.494195139 -0.53041648 -1.5133173969 0 -0.1028156572 -1.0025732795 0.1593908496 0 -1.7786430963 -0.6202053052 -0.2686974121 Gaussian 16 6-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2384,1.8533,-2.8155;-3.2295,3.6296,.5793;-3.8863,3.863,1.4214;-2.6239,4.4382,.1645;-3.1732,2.377,.0487;-3.9459,1.2369,.6316;-4.1609,1.139,2.0135;-4.4673,.2372,-.2028;-4.8907,.0765,2.5455;-3.7389,1.8932,2.6822;-5.1998,-.8227,.3284;-4.299,.2949,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5887,-.3373;-5.9835,-1.7403,2.1229;-2.3013,2.0943,-1.0405;-2.187,2.1558,-2.3522;-3.2806,2.5985,-3.2864;-4.1833,2.9108,-2.7424;-2.9364,3.4409,-3.9079;-3.551,1.7816,-3.975;-.4601,1.0832,-.0751;-.8417,1.4201,.8939;.5408,1.8351,-.634;1.0587,1.4948,-1.5365;.9102,3.1365,-.0966;1.7512,3.6443,-.628;.3769,3.6801,.8564;-.7335,-.3388,-.4571;-.4942,-.5304,-1.5133;-.1028,-1.0026,.1594;-1.7786,-.6202,-.2687; chk=alk_rad_iso_ts1.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1020.2685940779 33 33 33 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.317933 0.000000 5.385353 1.093190 0.000000 4.181126 1.092118 1.872060 0.000000 3.495895 1.361543 2.145035 2.136329 0.000000 4.426447 2.498196 2.742907 3.494919 1.495560 0.000000 5.689522 3.021154 2.801033 4.082405 2.523620 1.401906 0.000000 4.456901 3.694867 4.015171 4.602336 2.513255 1.402654 2.412249 0.000000 6.725818 4.387462 4.075468 5.461881 3.804736 2.429384 1.394469 2.785298 0.000000 6.039775 2.774305 2.343361 3.749588 2.736704 2.162942 1.092698 3.405250 2.155376 0.000000 5.721723 4.875265 4.987542 5.860016 3.797816 2.430272 2.786968 1.393627 2.412345 3.879500 0.000000 3.761672 3.965560 4.495075 4.697158 2.714974 2.161259 3.403924 1.093013 3.878301 4.310077 2.156706 0.000000 6.744678 5.159181 5.016293 6.223040 4.306695 2.811181 2.418734 2.417636 1.395218 3.405853 1.395824 3.406666 0.000000 7.704242 5.064894 4.585033 6.117207 4.677897 3.415726 2.155615 3.877902 1.092661 2.475671 3.404791 4.970892 2.160971 0.000000 6.087144 5.806243 5.980527 6.742470 4.667729 3.416785 3.879589 2.155400 3.404849 4.972115 1.092634 2.478644 2.161738 4.310722 0.000000 7.734203 6.229214 6.023859 7.300458 5.399280 3.903768 3.409463 3.408534 2.161862 4.307364 2.162451 4.308977 1.092587 2.492730 2.493766 0.000000 2.082973 2.417095 3.420727 2.655197 1.423469 2.497108 3.700954 2.973500 4.861584 3.995627 4.334012 2.699344 5.121836 5.798703 4.997072 6.186192 0.000000 1.098228 3.442722 4.476834 3.425457 2.604894 3.583459 4.897871 3.674316 5.968277 5.274664 5.013389 3.011734 6.021186 6.963223 5.455413 7.044086 1.318137 0.000000 2.224288 4.001195 4.912188 3.965407 3.344140 4.200917 5.567230 4.061136 6.554673 6.027580 5.334347 3.219421 6.461682 7.587466 5.624193 7.442542 2.501498 1.504847 0.000000 3.129868 3.529899 4.281624 3.635205 3.015837 3.773920 5.075264 3.698449 6.041127 5.537085 4.939899 2.998583 5.988987 7.049086 5.296291 6.967390 2.665559 2.169647 1.099279 0.000000 2.568422 4.500680 5.429712 4.204299 4.103902 5.146238 6.469970 5.131769 7.535510 6.816757 6.422442 4.318971 7.519691 8.540792 6.720561 8.514674 3.230907 2.152465 1.101964 1.787203 0.000000 2.588000 4.925460 5.793608 5.005244 4.084973 4.655499 6.053666 4.177844 6.871570 6.660769 5.293430 3.166431 6.554503 7.945096 5.367440 7.450151 3.204850 2.152689 1.102096 1.787220 1.770770 0.000000 2.951029 3.818606 4.658927 3.999415 3.008342 3.560060 4.249880 4.097527 5.245141 4.359961 5.124477 4.100437 5.627803 5.987556 5.802986 6.581180 2.311747 3.052494 4.534691 4.931193 5.136186 5.024999 0.000000 3.755622 3.268398 3.939003 3.580129 2.658206 3.120667 3.514234 3.968240 4.574688 3.437395 4.933873 4.236786 5.194205 5.205793 5.766692 6.159321 2.515287 3.589998 4.981117 5.158598 5.614978 5.583650 1.094550 0.000000 2.815172 4.348308 5.285537 4.174850 3.814965 4.700074 5.440615 5.274539 6.534803 5.414484 6.398849 5.120120 6.960698 7.256212 7.041158 7.934192 2.882777 3.239813 4.713951 5.283955 5.038642 5.282868 1.370958 2.101903 0.000000 2.653550 5.236659 6.229833 5.011845 4.604358 5.460164 6.322437 5.822114 7.353193 6.400992 6.929465 5.496394 7.627153 8.129131 7.439524 8.570278 3.448961 3.411343 4.807274 5.562210 5.037034 5.222884 2.147473 3.086031 1.094734 0.000000 3.695411 4.223421 5.083216 3.775262 4.156035 5.265081 5.844570 6.110255 7.070736 5.557148 7.293066 6.051014 7.719567 7.685233 8.051700 8.731182 3.505916 3.955078 5.294089 5.744171 5.423552 6.064728 2.468660 2.645061 1.455672 2.188755 0.000000 4.114699 5.124968 6.002497 4.516614 5.129731 6.311878 6.943169 7.103469 8.180219 6.645714 8.317814 6.946288 8.803301 8.800783 9.032077 9.817754 4.358439 4.549519 5.786145 6.342475 5.724680 6.541076 3.428539 3.739868 2.176783 2.434217 1.116949 0.000000 4.407921 3.617378 4.304392 3.171475 3.867045 4.970574 5.328017 6.036705 6.602030 4.844211 7.187070 6.155782 7.436076 7.106476 8.060076 8.452223 3.645008 4.380917 5.631173 5.859940 5.808046 6.509664 2.883082 2.567889 2.377465 3.311569 1.219900 2.023281 0.000000 3.259239 4.801298 5.578905 5.174955 3.685594 3.740022 4.476036 3.786513 5.144928 4.885610 4.560571 3.713996 5.187172 5.947204 5.030371 6.015230 2.952682 3.453610 4.808379 5.261555 5.571978 4.981005 1.497648 2.220506 2.526124 2.781953 3.861354 4.697749 4.371541 0.000000 2.816320 5.400612 6.278622 5.660207 4.250869 4.431547 5.354466 4.253516 6.014291 5.831307 5.061635 3.900237 5.891256 6.884832 5.349762 6.694671 3.221530 3.284086 4.549481 5.192512 5.241131 4.555165 2.161816 3.117666 2.727669 2.552143 4.174451 4.822256 4.909492 1.099828 0.000000 4.277343 5.604410 6.291358 5.996507 4.567388 4.472994 4.948975 4.551592 5.457291 5.288757 5.102951 4.622450 5.532626 6.120267 5.555231 6.243594 3.982895 4.541734 5.910948 6.354946 6.657031 6.060938 2.129143 2.637186 3.015977 3.234464 4.268950 5.064711 4.758531 1.103792 1.781590 0.000000 3.591151 4.569996 5.234279 5.146821 3.320945 2.992743 3.738788 2.822838 4.253244 4.343661 3.478772 2.866179 4.146767 5.121157 3.947299 4.965420 2.870033 3.494845 4.660726 4.936564 5.574624 4.758851 2.162808 2.528301 3.397349 3.759110 4.623064 5.547554 4.940149 1.098609 1.790795 1.771401 0.000000 C15H17O(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 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.1814,2.0437,.8413;-.2421,-.146,-2.335;.4689,-.6356,-3.0057;-1.2528,.0358,-2.7067;.1168,.2417,-1.0801;1.4746,-.0457,-.5229;2.1567,-1.2261,-.8496;2.0889,.8675,.3466;3.4263,-1.4797,-.3315;1.6828,-1.9624,-1.5032;3.3592,.6159,.8616;1.5649,1.7874,.6184;4.0326,-.5592,.5238;3.9413,-2.4075,-.592;3.8255,1.3419,1.5319;5.0262,-.7598,.9317;-.83,.867,-.2206;-1.3892,2.0219,.081;-1.0087,3.3426,-.5317;-.2319,3.2291,-1.3012;-1.8894,3.8206,-.9902;-.6367,4.0322,.2433;-1.5497,-.8178,1.1893;-1.0703,-1.5283,.5085;-2.9064,-.6675,1.0617;-3.4738,-.073,1.7849;-3.635,-1.2304,-.0658;-4.738,-1.055,-.049;-3.1325,-1.8528,-.9868;-.792,-.4427,2.4255;-1.2511,.4135,2.9409;-.7959,-1.2994,3.1214;.259,-.2091,2.207; 0.7323013 0.3382754 0.3112220 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.657045422699 -656.678969293327 -0.021923870627 -656.678024965684 0.000944327643 -656.679765298027 -0.001740332343 -656.679787635840 -0.000022337813 -656.679800874932 -0.000013239092 -656.679803648876 -0.000002773944 -656.679805309906 -0.000001661030 -656.679805830829 -0.000000520923 -656.679806039774 -0.000000208946 -656.679806078403 -0.000000038629 -656.679806088608 -0.000000010204 -656.679806091226 -0.000000002618 -656.679806091631 -0.000000000405 -656.679806091749 -0.000000000117 -656.679806091783 -0.000000000034 -656.679806091798 -0.000000000015 -656.679806092 17 0.8087 6.529497323164e+02 -3.566734683175e+03 1.236839889658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.8087 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.01241 0.04746 -0.00665 -0.00663 -0.01631 0.00823 -0.00414 -0.00370 0.00157 0.00046 0.00160 0.00044 -0.00201 -0.00014 -0.00017 0.00038 0.21078 -0.02719 0.03721 -0.00044 -0.00106 -0.00240 -0.02362 0.00697 0.03542 -0.00567 -0.00843 -0.00077 0.02096 0.00950 -0.00052 -0.00266 -0.00118 55.48540 53.35793 -29.74664 -29.63362 -18.33155 9.25768 -4.65200 -4.15655 1.76991 2.05980 1.79656 1.95500 -2.25962 -0.63471 -0.75275 1.69757 236.96248 -30.56453 41.83469 -1.95686 -4.74226 -10.74057 -26.55615 31.13822 39.82429 -25.33186 -9.47633 -3.44281 -12.70661 10.68151 -2.33021 -11.89507 -5.25282 19.79857 19.03944 -10.61434 -10.57401 -6.54115 3.30337 -1.65995 -1.48316 0.63155 0.73499 0.64106 0.69759 -0.80629 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.6798061 S2=0.808654 S2-1=0. S2A=0.752571 RMSD=5.955e-09 Dipole=-0.5867466,-1.3743548,-1.1783913 Quadrupole=-2.4382318,-3.1820493,5.6202811,-2.9231425,-7.4784889,-3.7275283 PG=C01 [X(C15H17O1)] 0 -1.2384112143 1.8532891481 -2.8155265549 0 -3.2294940365 3.6295937194 0.5793038829 0 -3.8863308117 3.8629657286 1.421424234 0 -2.6238903358 4.4382219262 0.1644702366 0 -3.1732221126 2.3769786526 0.0486549332 0 -3.9459165741 1.236899958 0.631633978 0 -4.1609191461 1.1390277073 2.0134934862 0 -4.4673044015 0.2372145276 -0.2027659522 0 -4.890740489 0.0765245273 2.5454639829 0 -3.7388981364 1.8931733015 2.6821872233 0 -5.1997944605 -0.8227306167 0.3284311419 0 -4.2990396728 0.2948926589 -1.2812083214 0 -5.4142567427 -0.9065361784 1.7051328208 0 -5.0438023043 0.0126411761 3.6254639772 0 -5.6046626833 -1.5887293889 -0.3372843735 0 -5.9835463225 -1.7402955659 2.1228669996 0 -2.3013399618 2.0942512853 -1.0404499607 0 -2.1870385041 2.1558106938 -2.3521777938 0 -3.280568368 2.5984859895 -3.2864133616 0 -4.1833027217 2.9108048384 -2.7424087956 0 -2.9363776289 3.4409035751 -3.9078558399 0 -3.5510357731 1.7815927951 -3.9749970125 0 -0.4601004068 1.0832360673 -0.0751207016 0 -0.8416887596 1.4201012398 0.8938740372 0 0.5408477892 1.8350953681 -0.6339906081 0 1.058710301 1.4947709715 -1.5364538956 0 0.9102351166 3.1365260958 -0.0965772402 0 1.7512066097 3.6443438305 -0.6280496004 0 0.3768994333 3.6801217469 0.8564246534 0 -0.7335167894 -0.3388407141 -0.4570766156 0 -0.494195139 -0.53041648 -1.5133173969 0 -0.1028156572 -1.0025732795 0.1593908496 0 -1.7786430963 -0.6202053052 -0.2686974121 Gaussian 16 6-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-1.2384,1.8533,-2.8155;-3.2295,3.6296,.5793;-3.8863,3.863,1.4214;-2.6239,4.4382,.1645;-3.1732,2.377,.0487;-3.9459,1.2369,.6316;-4.1609,1.139,2.0135;-4.4673,.2372,-.2028;-4.8907,.0765,2.5455;-3.7389,1.8932,2.6822;-5.1998,-.8227,.3284;-4.299,.2949,-1.2812;-5.4143,-.9065,1.7051;-5.0438,.0126,3.6255;-5.6047,-1.5887,-.3373;-5.9835,-1.7403,2.1229;-2.3013,2.0943,-1.0405;-2.187,2.1558,-2.3522;-3.2806,2.5985,-3.2864;-4.1833,2.9108,-2.7424;-2.9364,3.4409,-3.9079;-3.551,1.7816,-3.975;-.4601,1.0832,-.0751;-.8417,1.4201,.8939;.5408,1.8351,-.634;1.0587,1.4948,-1.5365;.9102,3.1365,-.0966;1.7512,3.6443,-.628;.3769,3.6801,.8564;-.7335,-.3388,-.4571;-.4942,-.5304,-1.5133;-.1028,-1.0026,.1594;-1.7786,-.6202,-.2687; chk=alk_rad_iso_ts1.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_iso_ts1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 1020.2685940779 33 33 33 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0362534988 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.317933 0.000000 5.385353 1.093190 0.000000 4.181126 1.092118 1.872060 0.000000 3.495895 1.361543 2.145035 2.136329 0.000000 4.426447 2.498196 2.742907 3.494919 1.495560 0.000000 5.689522 3.021154 2.801033 4.082405 2.523620 1.401906 0.000000 4.456901 3.694867 4.015171 4.602336 2.513255 1.402654 2.412249 0.000000 6.725818 4.387462 4.075468 5.461881 3.804736 2.429384 1.394469 2.785298 0.000000 6.039775 2.774305 2.343361 3.749588 2.736704 2.162942 1.092698 3.405250 2.155376 0.000000 5.721723 4.875265 4.987542 5.860016 3.797816 2.430272 2.786968 1.393627 2.412345 3.879500 0.000000 3.761672 3.965560 4.495075 4.697158 2.714974 2.161259 3.403924 1.093013 3.878301 4.310077 2.156706 0.000000 6.744678 5.159181 5.016293 6.223040 4.306695 2.811181 2.418734 2.417636 1.395218 3.405853 1.395824 3.406666 0.000000 7.704242 5.064894 4.585033 6.117207 4.677897 3.415726 2.155615 3.877902 1.092661 2.475671 3.404791 4.970892 2.160971 0.000000 6.087144 5.806243 5.980527 6.742470 4.667729 3.416785 3.879589 2.155400 3.404849 4.972115 1.092634 2.478644 2.161738 4.310722 0.000000 7.734203 6.229214 6.023859 7.300458 5.399280 3.903768 3.409463 3.408534 2.161862 4.307364 2.162451 4.308977 1.092587 2.492730 2.493766 0.000000 2.082973 2.417095 3.420727 2.655197 1.423469 2.497108 3.700954 2.973500 4.861584 3.995627 4.334012 2.699344 5.121836 5.798703 4.997072 6.186192 0.000000 1.098228 3.442722 4.476834 3.425457 2.604894 3.583459 4.897871 3.674316 5.968277 5.274664 5.013389 3.011734 6.021186 6.963223 5.455413 7.044086 1.318137 0.000000 2.224288 4.001195 4.912188 3.965407 3.344140 4.200917 5.567230 4.061136 6.554673 6.027580 5.334347 3.219421 6.461682 7.587466 5.624193 7.442542 2.501498 1.504847 0.000000 3.129868 3.529899 4.281624 3.635205 3.015837 3.773920 5.075264 3.698449 6.041127 5.537085 4.939899 2.998583 5.988987 7.049086 5.296291 6.967390 2.665559 2.169647 1.099279 0.000000 2.568422 4.500680 5.429712 4.204299 4.103902 5.146238 6.469970 5.131769 7.535510 6.816757 6.422442 4.318971 7.519691 8.540792 6.720561 8.514674 3.230907 2.152465 1.101964 1.787203 0.000000 2.588000 4.925460 5.793608 5.005244 4.084973 4.655499 6.053666 4.177844 6.871570 6.660769 5.293430 3.166431 6.554503 7.945096 5.367440 7.450151 3.204850 2.152689 1.102096 1.787220 1.770770 0.000000 2.951029 3.818606 4.658927 3.999415 3.008342 3.560060 4.249880 4.097527 5.245141 4.359961 5.124477 4.100437 5.627803 5.987556 5.802986 6.581180 2.311747 3.052494 4.534691 4.931193 5.136186 5.024999 0.000000 3.755622 3.268398 3.939003 3.580129 2.658206 3.120667 3.514234 3.968240 4.574688 3.437395 4.933873 4.236786 5.194205 5.205793 5.766692 6.159321 2.515287 3.589998 4.981117 5.158598 5.614978 5.583650 1.094550 0.000000 2.815172 4.348308 5.285537 4.174850 3.814965 4.700074 5.440615 5.274539 6.534803 5.414484 6.398849 5.120120 6.960698 7.256212 7.041158 7.934192 2.882777 3.239813 4.713951 5.283955 5.038642 5.282868 1.370958 2.101903 0.000000 2.653550 5.236659 6.229833 5.011845 4.604358 5.460164 6.322437 5.822114 7.353193 6.400992 6.929465 5.496394 7.627153 8.129131 7.439524 8.570278 3.448961 3.411343 4.807274 5.562210 5.037034 5.222884 2.147473 3.086031 1.094734 0.000000 3.695411 4.223421 5.083216 3.775262 4.156035 5.265081 5.844570 6.110255 7.070736 5.557148 7.293066 6.051014 7.719567 7.685233 8.051700 8.731182 3.505916 3.955078 5.294089 5.744171 5.423552 6.064728 2.468660 2.645061 1.455672 2.188755 0.000000 4.114699 5.124968 6.002497 4.516614 5.129731 6.311878 6.943169 7.103469 8.180219 6.645714 8.317814 6.946288 8.803301 8.800783 9.032077 9.817754 4.358439 4.549519 5.786145 6.342475 5.724680 6.541076 3.428539 3.739868 2.176783 2.434217 1.116949 0.000000 4.407921 3.617378 4.304392 3.171475 3.867045 4.970574 5.328017 6.036705 6.602030 4.844211 7.187070 6.155782 7.436076 7.106476 8.060076 8.452223 3.645008 4.380917 5.631173 5.859940 5.808046 6.509664 2.883082 2.567889 2.377465 3.311569 1.219900 2.023281 0.000000 3.259239 4.801298 5.578905 5.174955 3.685594 3.740022 4.476036 3.786513 5.144928 4.885610 4.560571 3.713996 5.187172 5.947204 5.030371 6.015230 2.952682 3.453610 4.808379 5.261555 5.571978 4.981005 1.497648 2.220506 2.526124 2.781953 3.861354 4.697749 4.371541 0.000000 2.816320 5.400612 6.278622 5.660207 4.250869 4.431547 5.354466 4.253516 6.014291 5.831307 5.061635 3.900237 5.891256 6.884832 5.349762 6.694671 3.221530 3.284086 4.549481 5.192512 5.241131 4.555165 2.161816 3.117666 2.727669 2.552143 4.174451 4.822256 4.909492 1.099828 0.000000 4.277343 5.604410 6.291358 5.996507 4.567388 4.472994 4.948975 4.551592 5.457291 5.288757 5.102951 4.622450 5.532626 6.120267 5.555231 6.243594 3.982895 4.541734 5.910948 6.354946 6.657031 6.060938 2.129143 2.637186 3.015977 3.234464 4.268950 5.064711 4.758531 1.103792 1.781590 0.000000 3.591151 4.569996 5.234279 5.146821 3.320945 2.992743 3.738788 2.822838 4.253244 4.343661 3.478772 2.866179 4.146767 5.121157 3.947299 4.965420 2.870033 3.494845 4.660726 4.936564 5.574624 4.758851 2.162808 2.528301 3.397349 3.759110 4.623064 5.547554 4.940149 1.098609 1.790795 1.771401 0.000000 C15H17O(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 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6;30,23,25,27,29/E:(5,6)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.1814,2.0437,.8413;-.2421,-.146,-2.335;.4689,-.6356,-3.0057;-1.2528,.0358,-2.7067;.1168,.2417,-1.0801;1.4746,-.0457,-.5229;2.1567,-1.2261,-.8496;2.0889,.8675,.3466;3.4263,-1.4797,-.3315;1.6828,-1.9624,-1.5032;3.3592,.6159,.8616;1.5649,1.7874,.6184;4.0326,-.5592,.5238;3.9413,-2.4075,-.592;3.8255,1.3419,1.5319;5.0262,-.7598,.9317;-.83,.867,-.2206;-1.3892,2.0219,.081;-1.0087,3.3426,-.5317;-.2319,3.2291,-1.3012;-1.8894,3.8206,-.9902;-.6367,4.0322,.2433;-1.5497,-.8178,1.1893;-1.0703,-1.5283,.5085;-2.9064,-.6675,1.0617;-3.4738,-.073,1.7849;-3.635,-1.2304,-.0658;-4.738,-1.055,-.049;-3.1325,-1.8528,-.9868;-.792,-.4427,2.4255;-1.2511,.4135,2.9409;-.7959,-1.2994,3.1214;.259,-.2091,2.207; 0.7323013 0.3382754 0.3112220 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= 825 825 825 825 825 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.402385551273 -656.417425049160 -0.015039497887 -656.416136337175 0.001288711985 -656.418096815430 -0.001960478256 -656.418141785018 -0.000044969587 -656.418149732639 -0.000007947621 -656.418153574715 -0.000003842076 -656.418155346155 -0.000001771440 -656.418155929915 -0.000000583760 -656.418156058837 -0.000000128922 -656.418156095514 -0.000000036677 -656.418156102320 -0.000000006806 -656.418156104150 -0.000000001830 -656.418156104538 -0.000000000388 -656.418156104664 -0.000000000127 -656.418156104693 -0.000000000028 -656.418156105 16 0.8106 6.527100641879e+02 -3.566340273837e+03 1.236983051935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.8106 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 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.01046 0.02941 -0.00563 -0.00560 -0.01333 0.00856 -0.00408 -0.00410 0.00147 0.00039 0.00144 0.00034 -0.00145 -0.00016 -0.00019 0.00034 0.16340 -0.01917 0.03449 -0.00050 -0.00033 -0.00181 -0.01542 0.00564 0.02101 -0.00448 -0.01248 -0.00042 0.01148 0.00910 -0.00061 -0.00301 -0.00145 46.75656 33.06006 -25.16426 -25.01172 -14.98923 9.62123 -4.58852 -4.61139 1.65618 1.73204 1.61730 1.51220 -1.63009 -0.71604 -0.84586 1.54155 183.69535 -21.55212 38.77617 -2.22061 -1.49216 -8.08931 -17.33300 25.20801 23.61838 -20.01106 -14.03219 -1.88325 -6.95774 10.22516 -2.70544 -13.44021 -6.46810 16.68390 11.79665 -8.97923 -8.92480 -5.34853 3.43310 -1.63730 -1.64546 0.59097 0.61803 0.57709 0.53959 -0.58166 -0.25550 -0.30182 0.55006 65.54707 -7.69033 13.83630 -0.79237 -0.53244 -2.88647 -6.18485 8.99484 8.42762 -7.14044 -5.00703 -0.67199 -2.48269 3.64859 -0.96537 -4.79580 -2.30798 15.59631 11.02765 -8.39389 -8.34301 -4.99987 3.20930 -1.53056 -1.53819 0.55244 0.57775 0.53947 0.50441 -0.54374 -0.23884 -0.28215 0.51421 61.27417 -7.18901 12.93434 -0.74071 -0.49773 -2.69830 -5.78167 8.40849 7.87824 -6.67497 -4.68063 -0.62818 -2.32085 3.41075 -0.90244 -4.48317 -2.15753 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 -0.001957 -0.158578 -0.000575 0.018711 0.056071 0.003078 0.003822 0.014483 -0.001931 0.003235 -0.001564 0.004852 0.006301 0.000553 0.000700 -0.000394 -0.121051 -0.025542 -0.026083 -0.002952 0.000008 -0.003395 0.074040 0.002122 -0.144885 -0.012860 -0.004071 0.005065 -0.197407 -0.002976 -0.001747 -0.000075 -0.001052 0.008746 0.317674 0.004882 -0.005001 -0.122643 -0.009115 0.008981 0.003692 -0.002712 -0.000298 -0.003173 -0.002728 0.003525 0.000045 -0.000696 0.000658 0.154393 0.065020 0.044516 0.004173 0.003010 0.004583 -0.079598 0.001955 0.157546 0.007044 0.000663 -0.003577 0.278645 -0.006940 -0.003277 -0.000762 -0.003211 -0.006789 -0.159096 -0.004308 -0.013710 0.066572 0.006038 -0.012802 -0.018176 0.004643 -0.002937 0.004736 -0.002124 -0.009826 -0.000598 -0.000004 -0.000264 -0.033343 -0.039478 -0.018433 -0.001221 -0.003018 -0.001188 0.005558 -0.004076 -0.012661 0.005816 0.003408 -0.001488 -0.081238 0.009916 0.005024 0.000837 0.004263 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 -0.005559 0.181529 -0.006903 -0.001363 -0.091632 0.003186 -0.007136 -0.003696 0.002176 -0.004417 0.003908 0.004485 -0.007070 -0.001084 0.000846 -0.000053 0.338071 -0.035975 0.006995 0.002786 -0.001958 0.001621 -0.051286 0.002405 0.095220 -0.004937 0.004888 0.002137 0.129104 -0.000266 0.000541 -0.000423 -0.001252 -0.002713 -0.067072 -0.027432 0.012721 0.015409 -0.008926 0.016731 0.009978 -0.005671 0.001023 -0.004989 0.003868 0.011819 -0.000226 0.000690 -0.000068 -0.175298 -0.058401 -0.004516 -0.003821 0.001791 0.001462 0.038276 0.005764 -0.066480 -0.017357 -0.004603 0.003488 -0.072649 0.001954 0.000777 0.000794 0.004275 0.005963 -0.179122 0.006391 -0.009584 0.111878 -0.012756 0.009401 0.012490 -0.006587 -0.001376 -0.006193 0.000746 0.012729 -0.000284 0.000260 0.000745 -0.375720 -0.006356 -0.022219 -0.003086 -0.001609 0.002321 0.104117 -0.008189 -0.222049 0.005495 0.009374 0.000364 -0.275782 -0.002285 -0.000482 -0.001736 -0.003157 0.1523 -0.2725 0.95 0.9145 0.4033 -0.0309 -0.3747 0.8735 0.3107 -0.0089 -0.0043 0.0133 -4.767 -2.303 7.07 -1.701 -0.822 2.523 -1.59 -0.768 2.358 1 H 1 0.7327 -0.0205 0.6803 -0.6071 0.4319 0.667 0.3075 0.9017 -0.304 -0.2259 -0.214 0.44 -30.318 -28.723 59.041 -10.818 -10.249 21.067 -10.113 -9.581 19.694 2 C 13 0.6828 0.0013 0.7306 0.267 0.9304 -0.2512 0.68 -0.3666 -0.635 -0.0299 0.0012 0.0288 -15.973 0.628 15.345 -5.7 0.224 5.476 -5.328 0.209 5.119 3 H 1 -0.2498 0.4509 0.8569 0.2974 0.8779 -0.3752 0.9215 -0.1611 0.3534 -0.0225 -0.0014 0.0238 -11.984 -0.729 12.713 -4.276 -0.26 4.536 -3.998 -0.243 4.241 4 H 1 0.3261 0.8677 -0.3753 0.8326 -0.0756 0.5487 -0.4477 0.4914 0.747 -0.2055 0.0745 0.1309 -27.572 10.003 17.569 -9.839 3.569 6.269 -9.197 3.337 5.861 5 C 13 0.0981 0.8493 0.5187 0.854 -0.3394 0.3944 -0.511 -0.4043 0.7586 -0.0165 -0.0023 0.0188 -2.219 -0.31 2.529 -0.792 -0.111 0.903 -0.74 -0.103 0.844 6 C 13 -0.5079 -0.3106 0.8035 0.2592 0.8344 0.4864 0.8215 -0.4553 0.3433 -0.027 0.0122 0.0148 -3.625 1.643 1.982 -1.293 0.586 0.707 -1.209 0.548 0.661 7 C 13 -0.2503 -0.3952 0.8839 -0.0876 0.9184 0.3858 0.9642 -0.0191 0.2645 -0.0266 0.0093 0.0173 -3.567 1.247 2.321 -1.273 0.445 0.828 -1.19 0.416 0.774 8 C 13 0.3435 0.7343 0.5855 0.8423 -0.5166 0.1537 -0.4153 -0.4404 0.796 -0.0069 -0.0043 0.0112 -0.932 -0.577 1.509 -0.333 -0.206 0.538 -0.311 -0.192 0.503 9 C 13 0.3195 0.6658 0.6742 -0.4909 -0.4923 0.7188 0.8105 -0.5606 0.1695 -0.0038 -0.0027 0.0065 -2.033 -1.437 3.47 -0.726 -0.513 1.238 -0.678 -0.479 1.158 10 H 1 -0.3429 0.8827 0.3214 0.8293 0.1237 0.545 -0.4413 -0.4534 0.7744 -0.0069 -0.0043 0.0112 -0.932 -0.572 1.504 -0.333 -0.204 0.537 -0.311 -0.191 0.502 11 C 13 -0.4983 0.7506 0.434 -0.0973 -0.5459 0.8322 0.8616 0.3724 0.345 -0.0053 -0.0031 0.0083 -2.814 -1.636 4.45 -1.004 -0.584 1.588 -0.939 -0.546 1.484 12 H 1 -0.4158 -0.47 0.7786 -0.0393 0.8646 0.5009 0.9086 -0.1777 0.378 -0.0238 0.0112 0.0126 -3.196 1.506 1.691 -1.141 0.537 0.603 -1.066 0.502 0.564 13 C 13 0.4984 0.6285 0.5971 -0.3707 -0.4681 0.8022 0.7837 -0.6212 -3.0E-4 -0.0011 -3.0E-4 0.0014 -0.579 -0.175 0.754 -0.207 -0.062 0.269 -0.193 -0.058 0.251 14 H 1 -0.4463 0.8922 0.069 -0.3734 -0.2557 0.8917 0.8133 0.3722 0.4473 -0.0011 -4.0E-4 0.0015 -0.586 -0.196 0.782 -0.209 -0.07 0.279 -0.196 -0.065 0.261 15 H 1 0.1154 -0.479 0.8702 0.9919 0.1031 -0.0747 -0.0539 0.8717 0.487 -7.0E-4 -4.0E-4 0.0011 -0.364 -0.211 0.575 -0.13 -0.075 0.205 -0.121 -0.07 0.192 16 H 1 -0.5891 0.6794 0.4375 0.6737 0.1141 0.7301 0.4461 0.7249 -0.5249 -0.3807 -0.2538 0.6345 -51.09 -34.056 85.146 -18.23 -12.152 30.382 -17.042 -11.36 28.402 17 C 13 0.6775 0.1789 0.7134 -0.6229 -0.3762 0.6859 -0.3911 0.9091 0.1434 -0.0965 0.017 0.0795 -12.954 2.287 10.667 -4.622 0.816 3.806 -4.321 0.763 3.558 18 C 13 0.8052 0.1007 0.5843 -0.5841 0.3041 0.7525 0.1019 0.9473 -0.3037 -0.0285 -0.0239 0.0524 -3.822 -3.208 7.03 -1.364 -1.145 2.509 -1.275 -1.07 2.345 19 C 13 0.7911 -0.0313 0.6108 -0.4726 0.6026 0.643 0.3882 0.7974 -0.462 -0.006 -0.0013 0.0073 -3.208 -0.696 3.904 -1.145 -0.248 1.393 -1.07 -0.232 1.302 20 H 1 -0.3657 0.1112 0.9241 0.8065 0.5333 0.255 -0.4645 0.8386 -0.2847 -0.0039 -7.0E-4 0.0046 -2.092 -0.385 2.476 -0.746 -0.137 0.884 -0.698 -0.128 0.826 21 H 1 0.9136 -0.0628 -0.4018 0.3452 -0.4025 0.8478 0.215 0.9132 0.346 -0.0041 -0.0017 0.0058 -2.214 -0.904 3.118 -0.79 -0.323 1.113 -0.738 -0.302 1.04 22 H 1 0.2569 0.8005 -0.5415 -0.1804 0.5902 0.7868 0.9495 -0.1044 0.296 -0.1665 0.0749 0.0916 -22.342 10.048 12.293 -7.972 3.585 4.387 -7.452 3.352 4.101 23 C 13 -0.39 0.5054 0.7697 0.8639 0.4902 0.1158 -0.3188 0.7101 -0.6278 -0.0124 0.0043 0.0081 -6.602 2.272 4.329 -2.356 0.811 1.545 -2.202 0.758 1.444 24 H 1 0.9668 -0.1315 0.2189 -0.1028 0.5841 0.8051 0.2337 0.8009 -0.5512 -0.1729 -0.1653 0.3382 -23.2 -22.178 45.378 -8.278 -7.914 16.192 -7.739 -7.398 15.136 25 C 13 0.862 0.0489 0.5046 0.2079 0.8737 -0.4397 -0.4624 0.4839 0.743 -0.0233 0.0031 0.0202 -12.432 1.656 10.776 -4.436 0.591 3.845 -4.147 0.552 3.595 26 H 1 0.6151 -0.5917 0.521 0.7882 0.4796 -0.3857 -0.0217 0.6479 0.7614 -0.0127 0.0012 0.0115 -1.7 0.155 1.545 -0.607 0.055 0.551 -0.567 0.052 0.515 27 C 13 -0.3153 0.9057 0.2833 -0.2888 -0.376 0.8805 0.904 0.1958 0.3801 -0.0042 -0.0028 0.007 -2.244 -1.487 3.732 -0.801 -0.531 1.332 -0.749 -0.496 1.245 28 H 1 0.699 0.1946 0.6882 0.6807 -0.4762 -0.5567 0.2194 0.8575 -0.4653 -0.233 -0.2283 0.4613 16.86 16.52 -33.38 6.016 5.895 -11.911 5.624 5.511 -11.134 29 O 17 0.0015 0.9913 0.1318 0.9895 0.0176 -0.1437 0.1447 -0.1306 0.9808 -0.0072 -0.0033 0.0105 -0.972 -0.438 1.41 -0.347 -0.156 0.503 -0.324 -0.146 0.47 30 C 13 -0.326 0.9417 0.083 0.9391 0.3327 -0.0856 0.1082 -0.05 0.9929 -0.0035 -0.0016 0.0051 -1.871 -0.868 2.738 -0.668 -0.31 0.977 -0.624 -0.289 0.913 31 H 1 -0.0452 0.8355 0.5477 0.9338 0.2301 -0.274 0.3549 -0.499 0.7906 -0.0019 -4.0E-4 0.0023 -1.002 -0.22 1.221 -0.357 -0.078 0.436 -0.334 -0.073 0.407 32 H 1 PT5426.200S Wed Nov 6 10:34:03 2024 -19.18617 -10.29118 -10.25152 -10.25019 -10.24993 -10.24449 -10.23201 -10.23014 -10.22984 -10.22948 -10.22921 -10.22885 -10.22868 -10.22044 -10.21678 -10.21406 -1.05907 -0.89233 -0.85005 -0.82047 -0.79771 -0.76999 -0.75435 -0.73098 -0.70063 -0.64620 -0.62881 -0.62283 -0.60144 -0.54748 -0.54171 -0.50887 -0.49762 -0.48026 -0.47139 -0.46493 -0.45866 -0.45243 -0.43766 -0.43173 -0.41819 -0.41618 -0.41386 -0.40540 -0.39824 -0.39656 -0.38645 -0.37709 -0.36347 -0.35523 -0.35293 -0.32773 -0.28984 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.4181561 S2=0.810595 S2-1=0. 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