Gaussian 16 GINC-NODO02 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.5526,.5198,-.2765;-4.7026,-2.0447,-.1669;-5.5699,-2.4906,-.6615;-4.1412,-2.678,.5247;-4.334,-.7735,-.4015;-5.0432,.0839,-1.395;-5.611,-.462,-2.5574;-5.1591,1.4667,-1.1836;-6.2882,.3462,-3.4685;-5.506,-1.5306,-2.7598;-5.8377,2.2756,-2.0945;-4.7248,1.9142,-.2859;-6.4061,1.7183,-3.2399;-6.719,-.0981,-4.3691;-5.9231,3.3486,-1.9061;-6.9339,2.3519,-3.9567;-3.1957,-.1417,.3217;-2.94,-.281,1.6127;-3.4884,-.9429,2.8018;-4.5189,-1.2938,2.6147;-2.8765,-1.8156,3.0816;-3.5011,-.2579,3.664;-.9201,.9222,2.1824;-.5602,.4478,1.2632;-.5774,.328,3.3604;-.8131,.8016,4.3189;.0595,-.9851,3.3956;.3146,-1.3589,4.4167;.3112,-1.666,2.4173;-1.4447,2.3189,2.0758;-1.9776,2.6262,2.9875;-.5981,3.0116,1.9278;-2.1105,2.441,1.2105; /usr/local/CompChem/Gaussian/g16/g16 Output=alk_rad_ts.log chk=alk_rad_ts.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 R34 R35 R36 1 1 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 18 18 19 19 19 23 23 23 25 25 27 27 30 30 30 17 24 33 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 23 24 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0996 2.5191 2.4693 1.0934 1.093 1.3442 1.4917 1.4893 1.4041 1.4036 1.3935 1.0927 1.3945 1.093 1.396 1.0927 1.3949 1.0927 1.0926 1.3234 1.4672 2.4191 2.5134 1.1046 1.102 1.1013 1.0952 1.3632 1.4957 1.0948 1.4599 1.1169 1.2183 1.0998 1.1038 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 17 17 24 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 5 17 17 17 19 19 18 18 18 20 20 21 18 18 24 24 25 1 1 23 23 26 25 25 28 23 23 23 31 31 32 1 1 1 1 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 18 18 19 19 19 19 19 19 23 23 23 23 23 24 24 25 25 25 27 27 27 30 30 30 30 30 30 33 24 33 33 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 5 18 18 19 23 24 23 24 20 21 22 21 22 22 25 30 25 30 30 18 23 26 27 27 28 29 29 31 32 33 32 33 33 30 96.4749 104.1884 60.8294 117.2152 121.6151 121.1688 121.9668 121.7375 116.2954 121.3435 120.3374 118.319 120.8132 119.6502 119.5277 120.8765 119.621 119.4963 120.27 119.6434 120.0839 120.1948 119.6717 120.1335 119.5201 120.224 120.2546 115.9762 118.7611 125.2176 139.9844 109.7924 90.9575 110.2206 126.687 110.7773 110.823 110.9933 108.0268 108.6268 107.4723 101.3391 98.9076 116.989 117.387 123.829 49.0334 103.9231 120.9239 121.5068 117.5117 115.0101 124.9944 119.9948 111.8292 109.0596 111.8677 107.9033 109.1594 106.8202 119.7548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 24 24 33 33 17 17 33 33 17 24 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 1 1 1 5 5 5 17 17 17 23 23 23 24 24 24 17 17 19 19 17 19 25 30 18 18 24 24 30 30 18 18 18 24 24 24 25 25 25 23 23 26 26 23 31 32 1 1 1 1 1 1 1 1 1 1 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 30 30 30 17 17 17 17 24 24 24 24 33 33 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 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 33 33 33 5 18 5 18 18 23 18 23 30 30 6 17 6 17 7 8 7 8 1 18 1 18 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 23 24 19 23 24 20 21 22 20 21 22 20 21 22 25 30 25 30 1 1 1 1 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 1 1 1 -160.0879 22.228 138.4202 -39.264 -13.371 -64.4886 89.289 38.1713 71.8131 -17.7333 -2.9435 176.841 176.7053 -3.5101 -32.7296 147.1801 147.4747 -32.6156 140.9628 -41.5223 -39.241 138.2739 179.0451 -2.0416 -0.8664 178.0469 -178.9912 0.0973 0.9212 -179.9903 0.326 179.7314 -178.5886 0.8168 -0.4352 179.4928 -179.5249 0.4032 0.1811 179.767 -179.2217 0.3642 -0.1271 -179.7128 179.9452 0.3594 176.2073 -4.4688 -22.135 -1.2443 178.0797 160.4135 -13.8508 106.0445 -134.6145 166.8271 -73.2776 46.0634 -170.7485 -50.8532 68.4878 -160.7351 71.9525 18.8016 -108.5107 11.0076 176.3922 136.7849 -57.8724 -99.6185 77.5529 173.6248 -9.2039 9.3167 -173.5119 81.9793 -158.762 -40.8218 167.5706 -73.1706 44.7696 -28.1789 91.0799 -150.9799 178.6638 -1.6469 -4.072 175.6173 -0.4038 -124.7096 118.866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01292 0.00045 0.00068 0.00112 0.00239 0.00323 0.00517 0.00668 0.00703 0.00707 0.01061 0.01197 0.01361 0.01599 0.01710 0.01839 0.01844 0.01926 0.02294 0.02362 0.02429 0.02508 0.02651 0.02804 0.02869 0.02990 0.03074 0.03110 0.03535 0.04022 0.04092 0.04123 0.04636 0.05248 0.06954 0.07911 0.08038 0.08547 0.09642 0.10376 0.10743 0.11139 0.11396 0.11677 0.11751 0.11791 0.12115 0.12521 0.12785 0.13626 0.14131 0.14474 0.15808 0.17622 0.18430 0.19253 0.19701 0.19976 0.21369 0.22826 0.25998 0.27984 0.29136 0.30114 0.30956 0.31137 0.32120 0.33003 0.33834 0.33884 0.34149 0.34214 0.34667 0.34723 0.35315 0.35495 0.36026 0.36273 0.36344 0.36399 0.36515 0.36563 0.36651 0.37357 0.43077 0.44227 0.48804 0.48951 0.52437 0.53811 0.56678 0.62552 0.85036 2.518206737e-11 0.00000000e+00 Linear search 1 2 0.00001469 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.07787 4.75866 4.66681 2.06627 2.06548 2.54023 2.81899 2.81440 2.65342 2.65248 2.63327 2.06490 2.63526 2.06539 2.63803 2.06497 2.63596 2.06493 2.06476 2.50092 2.77262 4.56831 4.74848 2.08735 2.08246 2.08114 2.06970 2.57638 2.82659 2.06879 2.75858 2.11062 2.30224 2.07840 2.08588 2.07624 1.68390 1.81813 1.06181 2.04580 2.12258 2.11479 2.12873 2.12473 2.02972 2.11786 2.10027 2.06506 2.10858 2.08829 2.08616 2.10969 2.08777 2.08561 2.09911 2.08817 2.09586 2.09779 2.08867 2.09673 2.08602 2.09830 2.09884 2.02417 2.07278 2.18545 2.44295 1.91629 1.58728 1.92390 2.21166 1.93340 1.93423 1.93715 1.88546 1.89592 1.87575 1.76890 1.72639 2.04175 2.04879 2.16101 0.85607 1.81351 2.11046 2.12074 2.05098 2.00731 2.18156 2.09430 1.95173 1.90349 1.95247 1.88323 1.90514 1.86446 2.08938 -2.79440 0.38763 2.41538 -0.68578 -0.23318 -1.12422 1.55818 0.66714 1.25235 -0.31084 -0.05138 3.08651 3.08408 -0.06121 -0.57123 2.56879 2.57387 -0.56929 2.45994 -0.72504 -0.68516 2.41305 3.12493 -0.03562 -0.01512 3.10751 -3.12400 0.00167 0.01607 -3.14145 0.00570 3.13690 -3.11696 0.01425 -0.00759 3.13274 -3.13328 0.00706 0.00315 3.13753 -3.12801 0.00636 -0.00222 -3.13659 3.14064 0.00627 3.07532 -0.07767 -0.38594 -0.02178 3.10842 2.80014 -0.24118 1.85142 -2.34889 2.91185 -1.27874 0.80414 -2.97997 -0.88737 1.19551 -2.80486 1.25642 0.32892 -1.89299 0.19196 3.07864 2.38775 -1.01093 -1.73818 1.35391 3.02971 -0.16139 0.16332 -3.02778 1.42919 -2.77260 -0.71400 2.92413 -1.27766 0.78094 -0.49369 1.58771 -2.63688 3.11828 -0.02872 -0.07120 3.06499 -0.00567 -2.17512 2.07610 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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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2.08817 2.09586 2.09779 2.08867 2.09673 2.08602 2.09830 2.09884 2.02417 2.07278 2.18545 2.44295 1.91629 1.58729 1.92390 2.21166 1.93340 1.93423 1.93715 1.88546 1.89592 1.87575 1.76889 1.72640 2.04175 2.04879 2.16101 0.85607 1.81351 2.11046 2.12074 2.05098 2.00731 2.18156 2.09430 1.95173 1.90349 1.95247 1.88323 1.90514 1.86446 2.08938 -2.79439 0.38763 2.41538 -0.68578 -0.23318 -1.12423 1.55818 0.66712 1.25238 -0.31081 -0.05138 3.08651 3.08408 -0.06121 -0.57123 2.56879 2.57387 -0.56929 2.45994 -0.72504 -0.68516 2.41305 3.12493 -0.03562 -0.01512 3.10751 -3.12400 0.00167 0.01607 -3.14145 0.00570 3.13690 -3.11696 0.01425 -0.00759 3.13274 -3.13328 0.00706 0.00315 3.13753 -3.12801 0.00636 -0.00222 -3.13659 3.14064 0.00627 3.07533 -0.07767 -0.38595 -0.02178 3.10842 2.80014 -0.24118 1.85142 -2.34889 2.91184 -1.27874 0.80413 -2.97997 -0.88737 1.19550 -2.80488 1.25641 0.32890 -1.89300 0.19196 3.07864 2.38775 -1.01093 -1.73819 1.35390 3.02971 -0.16139 0.16332 -3.02778 1.42922 -2.77256 -0.71396 2.92416 -1.27763 0.78097 -0.49366 1.58774 -2.63685 3.11828 -0.02871 -0.07119 3.06500 -0.00571 -2.17516 2.07606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000093 0.000015 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 4.879049e-12 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 R34 R35 R36 1 1 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 18 18 19 19 19 23 23 23 25 25 27 27 30 30 30 17 24 33 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 23 24 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0996 2.5182 2.4696 1.0934 1.093 1.3442 1.4917 1.4893 1.4041 1.4036 1.3935 1.0927 1.3945 1.093 1.396 1.0927 1.3949 1.0927 1.0926 1.3234 1.4672 2.4174 2.5128 1.1046 1.102 1.1013 1.0952 1.3634 1.4958 1.0948 1.4598 1.1169 1.2183 1.0998 1.1038 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 17 17 24 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 5 17 17 17 19 19 18 18 18 20 20 21 18 18 24 24 25 1 1 23 23 26 25 25 28 23 23 23 31 31 32 1 1 1 1 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 18 18 19 19 19 19 19 19 23 23 23 23 23 24 24 25 25 25 27 27 27 30 30 30 30 30 30 33 24 33 33 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 5 18 18 19 23 24 23 24 20 21 22 21 22 22 25 30 25 30 30 18 23 26 27 27 28 29 29 31 32 33 32 33 33 30 96.4802 104.171 60.8374 117.2156 121.6149 121.1687 121.967 121.738 116.2946 121.3442 120.3365 118.3193 120.8129 119.6503 119.5279 120.8765 119.6203 119.4969 120.2701 119.6433 120.0839 120.1946 119.6719 120.1335 119.5202 120.224 120.2545 115.9764 118.7615 125.2169 139.9707 109.7955 90.9446 110.2314 126.7188 110.7758 110.8234 110.9908 108.0288 108.6283 107.4726 101.3502 98.9151 116.9835 117.3871 123.8165 49.049 103.9064 120.9205 121.5092 117.5124 115.0103 124.9943 119.9946 111.826 109.062 111.8684 107.9009 109.1566 106.8258 119.7126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 24 24 33 33 17 17 33 33 17 24 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 1 1 1 5 5 5 17 17 17 23 23 23 24 24 24 17 17 19 19 17 19 25 30 18 18 24 24 30 30 18 18 18 24 24 24 25 25 25 23 23 26 26 23 31 1 1 1 1 1 1 1 1 1 1 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 30 30 17 17 17 17 24 24 24 24 33 33 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 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 33 33 5 18 5 18 18 23 18 23 30 30 6 17 6 17 7 8 7 8 1 18 1 18 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 23 24 19 23 24 20 21 22 20 21 22 20 21 22 25 30 25 30 1 1 1 1 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 1 1 -160.1072 22.2094 138.3913 -39.2921 -13.3601 -64.4128 89.277 38.2242 71.7543 -17.8101 -2.9439 176.8441 176.7048 -3.5072 -32.7291 147.1808 147.4721 -32.6181 140.9441 -41.5417 -39.2566 138.2576 179.0453 -2.0411 -0.8663 178.0473 -178.9918 0.0957 0.9208 -179.9918 0.3264 179.7314 -178.5886 0.8164 -0.4349 179.493 -179.5235 0.4044 0.1806 179.767 -179.2218 0.3646 -0.1269 -179.7132 179.9455 0.3592 176.203 -4.45 -22.113 -1.2477 178.0992 160.4363 -13.8184 106.0787 -134.5813 166.8365 -73.2664 46.0736 -170.7397 -50.8426 68.4974 -160.7069 71.9875 18.8455 -108.4601 10.9984 176.3932 136.8082 -57.9221 -99.5903 77.5732 173.5895 -9.247 9.3576 -173.4789 81.8865 -158.8582 -40.9091 167.5403 -73.2044 44.7447 -28.2864 90.9689 -151.082 178.6644 -1.6453 -4.0792 175.6112 -0.325 -124.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0224562420 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 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4.607144 5.532241 4.918544 1.098698 1.791608 1.768503 0.000000 1.0959253 0.2199765 0.1980102 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 0.7971 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. 9982 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335594. 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= 1.51D-01 7.76D-02. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.43D-02 2.32D-02. 96 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 3.14D-04 2.41D-03. 96 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 3.58D-06 3.91D-04. 96 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 3.60D-08 2.27D-05. 96 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 3.63D-10 2.72D-06. 96 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 3.98D-12 1.74D-07. 63 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 3.72D-14 1.30D-08. 3 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 3.03D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 738 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 150.453 -7.754 204.653 40.529 -8.200 201.363 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 0.01561 -0.01086 0.00069 0.00075 0.07474 -0.00108 0.00294 -0.00007 0.00009 -0.00003 -0.00047 0.00002 0.00036 0.00005 0.00001 -0.00004 -0.01532 0.40291 -0.00292 0.01536 0.00211 0.00640 -0.02715 0.00682 0.04801 -0.00387 -0.01647 -0.00020 0.03260 0.01172 -0.00027 -0.00289 -0.00150 69.75594 -12.21261 3.08991 3.35928 84.02288 -1.21588 3.30456 -0.07856 0.10041 -0.14395 -0.53068 0.07531 0.40806 0.23927 0.05672 -0.19644 -17.22755 452.94997 -3.27841 68.64380 9.41090 28.62936 -30.52118 30.47055 53.97302 -17.29663 -18.51524 -0.88583 -19.76242 13.17375 -1.22422 -12.91879 -6.71935 24.89065 -4.35776 1.10256 1.19867 29.98145 -0.43386 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0.000001764 -0.000003485 -0.000001751 0.000003064 0.000072176 0.000012380 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) open 1 1 1 -656.238377269389 -656.238378474235 -0.000001204846 -656.238378616837 -0.000000142602 -656.238378643174 -0.000000026337 -656.238378656829 -0.000000013655 -656.238378664346 -0.000000007517 -656.238378668332 -0.000000003986 -656.238378669390 -0.000000001058 -656.238378669687 -0.000000000297 -656.238378669752 -0.000000000065 -656.238378669752 -0.000000000001 -656.238378670 11 0.7973 6.488304331781e+02 -3.458467094555e+03 1.184502366404e+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. 0.7973 (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 0.01558 -0.01085 0.00069 0.00075 0.07463 -0.00108 0.00294 -0.00007 0.00009 -0.00003 -0.00047 0.00002 0.00036 0.00005 0.00001 -0.00004 -0.01530 0.40258 -0.00294 0.01532 0.00210 0.00638 -0.02742 0.00684 0.04823 -0.00389 -0.01655 -0.00020 0.03278 0.01176 -0.00028 -0.00290 -0.00151 69.63674 -12.19747 3.08609 3.35537 83.89798 -1.21718 3.30091 -0.07823 0.09947 -0.14396 -0.53079 0.07482 0.40821 0.23916 0.05685 -0.19638 -17.19741 452.57515 -3.30380 68.48636 9.40057 28.53501 -30.82636 30.56941 54.22185 -17.37962 -18.60602 -0.89108 -19.87234 13.22034 -1.23710 -12.96918 -6.72858 24.84812 -4.35236 1.10119 1.19728 29.93688 -0.43432 1.17785 -0.02791 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3.36559 3.42657 3.58530 3.70652 3.72924 -19.23660 -10.37080 -10.32548 -10.31711 -10.31505 -10.31263 -10.30286 -10.30285 -10.30284 -10.30251 -10.30236 -10.30195 -10.30134 -10.29477 -10.29226 -10.28816 -1.11548 -0.95917 -0.91037 -0.89063 -0.85416 -0.83857 -0.81666 -0.79686 -0.78169 -0.70967 -0.69849 -0.69083 -0.64891 -0.61302 -0.60340 -0.58352 -0.57193 -0.55498 -0.54115 -0.52971 -0.52585 -0.51562 -0.50751 -0.50429 -0.49924 -0.48845 -0.48572 -0.46953 -0.46573 -0.46428 -0.46118 -0.45467 -0.43502 -0.42335 -0.41987 -0.39105 -0.33963 -0.33511 -0.33398 -0.32777 -0.29899 -0.02036 0.02876 0.05696 0.06394 0.07876 0.13924 0.14380 0.15855 0.16529 0.16685 0.17873 0.18961 0.19687 0.20275 0.21722 0.21887 0.22567 0.22992 0.23515 0.24101 0.24737 0.24866 0.25825 0.26551 0.29230 0.31851 0.32506 0.34114 0.34867 0.36051 0.36909 0.37798 0.38421 0.40377 0.41148 0.41388 0.42240 0.43891 0.46906 0.47239 0.47648 0.48830 0.49767 0.50671 0.51549 0.53254 0.53593 0.53931 0.54774 0.55659 0.57448 0.57765 0.58052 0.58172 0.58972 0.59669 0.61563 0.61886 0.62973 0.64674 0.66070 0.68064 0.68711 0.69724 0.70759 0.70920 0.71742 0.72326 0.72853 0.73324 0.73793 0.74434 0.74634 0.75323 0.75501 0.76366 0.76494 0.76933 0.77059 0.78064 0.78563 0.79098 0.79269 0.79841 0.80119 0.80819 0.81314 0.82157 0.83068 0.83501 0.84076 0.84865 0.85208 0.86968 0.88048 0.88836 0.91091 0.91978 0.92049 0.93238 0.96573 0.97719 0.98732 1.01103 1.03822 1.04691 1.06695 1.08479 1.12850 1.13529 1.15446 1.16319 1.17115 1.18484 1.21368 1.24429 1.27185 1.28261 1.29545 1.30754 1.32135 1.33358 1.34754 1.35171 1.37394 1.37723 1.38246 1.39924 1.44191 1.46356 1.51049 1.52441 1.54808 1.55611 1.58538 1.61258 1.61879 1.63802 1.64682 1.65406 1.67915 1.71526 1.73077 1.74765 1.76407 1.76739 1.77480 1.79020 1.79243 1.80976 1.81343 1.81996 1.83085 1.84529 1.85280 1.85677 1.86347 1.86859 1.87421 1.87725 1.88676 1.89356 1.89519 1.90809 1.91476 1.93060 1.94545 1.95876 1.97129 1.97569 1.97696 2.00257 2.02566 2.03619 2.04911 2.05381 2.05751 2.05933 2.07110 2.07803 2.08582 2.09855 2.10559 2.14717 2.17440 2.18424 2.19478 2.20282 2.22755 2.23330 2.24086 2.25676 2.28418 2.30527 2.31495 2.32968 2.33467 2.34559 2.37291 2.39031 2.39208 2.39569 2.40475 2.41971 2.43447 2.44309 2.48212 2.49719 2.50405 2.53119 2.55030 2.57645 2.58817 2.61615 2.64997 2.67628 2.67837 2.69587 2.70342 2.71097 2.71519 2.73298 2.75899 2.77153 2.81144 2.81982 2.82419 2.83682 2.84839 2.88598 2.91047 2.94262 2.95225 2.96054 2.96880 2.97267 3.02972 3.04280 3.05144 3.08522 3.11668 3.15877 3.17978 3.21299 3.22285 3.23716 3.24270 3.36901 3.43061 3.58676 3.70902 3.72943 -1.00238413e+00 1.14046519e+00 6.03961078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5478 2.8988 1.5351 4.1534 -89.8725 -90.4683 -78.9376 0.9049 -1.1196 3.3959 -3.4464 -4.0422 7.4885 0.9049 -1.1196 3.3959 980.1143 -22.0813 -39.7137 284.5473 -15.0595 -67.4568 267.6410 -12.3534 -36.9717 9.3342 -9936.4479 -1133.8001 -2903.5903 313.8872 -709.3472 273.2168 234.6649 -951.1619 219.6560 -1599.0358 -1811.5859 -712.3052 12.4535 -307.0677 92.7731 0 -656.2383787 0.797344 0. 0.751218 5.8E-9 8.809E-7 -2.5622915,-3.0052568,5.5675483,0.6727637,-0.8324003,2.5247649 C01 [X(C15H17O1)] -1.0023841 1.1404652 0.6039611 -0.000000138 0.000000873 0.000000046 0.000001491 -0.000000565 -0.000000915 0.000001759 -0.000000923 -0.000001096 0.000001891 -0.000000460 -0.000001159 0.000000641 -0.000000116 -0.000000381 0.000000112 -0.000000340 -0.000000019 0.000000400 -0.000000168 -0.000000288 -0.000000817 -0.000000413 0.000000503 -0.000000124 -0.000000218 0.000000059 0.000001118 -0.000000041 -0.000000694 -0.000001353 -0.000000500 0.000000825 -0.000001082 -0.000000506 0.000000704 -0.000001004 -0.000000412 0.000000627 0.000000170 -0.000000162 -0.000000091 -0.000002040 -0.000000641 0.000001280 -0.000001411 -0.000000477 0.000000904 0.000000106 0.000000195 -0.000000323 0.000001072 0.000000173 0.000000166 0.000000695 -0.000000985 -0.000000487 0.000001032 -0.000001557 -0.000000571 0.000001398 -0.000000692 -0.000000861 0.000000354 -0.000001294 -0.000000204 -0.000001368 0.000000740 -0.000000656 -0.000000056 0.000001641 0.000000126 0.000000233 0.000000340 0.000000600 -0.000000292 0.000000169 0.000000171 0.000000786 0.000001237 -0.000000470 0.000001067 0.000000858 -0.000000659 0.000001287 0.000001647 -0.000000879 -0.000001172 0.000000712 0.000000866 -0.000001582 -0.000000046 0.000001009 -0.000001709 0.000001279 0.000000988 -0.000001463 0.000000649 0.000000880 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.5519,.5193,-.2768;-4.7025,-2.0447,-.1665;-5.5699,-2.4905,-.6609;-4.1411,-2.678,.5251;-4.3338,-.7735,-.4012;-5.0429,.0839,-1.3948;-5.611,-.462,-2.5571;-5.1585,1.4667,-1.1834;-6.2881,.3462,-3.4681;-5.5062,-1.5307,-2.7594;-5.8371,2.2757,-2.0944;-4.7241,1.9142,-.2859;-6.4057,1.7183,-3.2397;-6.7191,-.0981,-4.3686;-5.9223,3.3487,-1.9061;-6.9336,2.352,-3.9564;-3.1952,-.1418,.3217;-2.9395,-.2808,1.6128;-3.4884,-.9422,2.8019;-4.5188,-1.2932,2.6145;-2.8766,-1.8147,3.0824;-3.5016,-.2567,3.6638;-.9211,.9218,2.1818;-.5604,.448,1.2626;-.5778,.3275,3.3599;-.8137,.8009,4.3184;.0598,-.9852,3.3948;.3152,-1.359,4.4159;.3117,-1.6659,2.4164;-1.4457,2.3185,2.0758;-1.9798,2.6249,2.9871;-.5991,3.0115,1.9295;-2.1106,2.4413,1.2098; Gaussian 16 GINC-NODO02 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.5519,.5193,-.2768;-4.7025,-2.0447,-.1665;-5.5699,-2.4905,-.6609;-4.1411,-2.678,.5251;-4.3338,-.7735,-.4012;-5.0429,.0839,-1.3948;-5.611,-.462,-2.5571;-5.1585,1.4667,-1.1834;-6.2881,.3462,-3.4681;-5.5062,-1.5307,-2.7594;-5.8371,2.2757,-2.0944;-4.7241,1.9142,-.2859;-6.4057,1.7183,-3.2397;-6.7191,-.0981,-4.3686;-5.9223,3.3487,-1.9061;-6.9336,2.352,-3.9564;-3.1952,-.1418,.3217;-2.9395,-.2808,1.6128;-3.4884,-.9422,2.8019;-4.5188,-1.2932,2.6145;-2.8766,-1.8147,3.0824;-3.5016,-.2567,3.6638;-.9211,.9218,2.1818;-.5604,.448,1.2626;-.5778,.3275,3.3599;-.8137,.8009,4.3184;.0598,-.9852,3.3948;.3152,-1.359,4.4159;.3117,-1.6659,2.4164;-1.4457,2.3185,2.0758;-1.9798,2.6249,2.9871;-.5991,3.0115,1.9295;-2.1106,2.4413,1.2098; 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_ts.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 R34 R35 R36 1 1 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 18 18 19 19 19 23 23 23 25 25 27 27 30 30 30 17 24 33 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 23 24 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0996 2.5182 2.4696 1.0934 1.093 1.3442 1.4917 1.4893 1.4041 1.4036 1.3935 1.0927 1.3945 1.093 1.396 1.0927 1.3949 1.0927 1.0926 1.3234 1.4672 2.4174 2.5128 1.1046 1.102 1.1013 1.0952 1.3634 1.4958 1.0948 1.4598 1.1169 1.2183 1.0998 1.1038 1.0987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A55 A56 A57 A58 A59 A60 A61 17 17 24 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 5 17 17 17 19 19 18 18 18 20 20 21 18 18 24 24 25 1 1 23 23 26 25 25 28 23 23 23 31 31 32 1 1 1 1 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 18 18 19 19 19 19 19 19 23 23 23 23 23 24 24 25 25 25 27 27 27 30 30 30 30 30 30 33 24 33 33 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 5 18 18 19 23 24 23 24 20 21 22 21 22 22 25 30 25 30 30 18 23 26 27 27 28 29 29 31 32 33 32 33 33 30 96.4802 104.171 60.8374 117.2156 121.6149 121.1687 121.967 121.738 116.2946 121.3442 120.3365 118.3193 120.8129 119.6503 119.5279 120.8765 119.6203 119.4969 120.2701 119.6433 120.0839 120.1946 119.6719 120.1335 119.5202 120.224 120.2545 115.9764 118.7615 125.2169 139.9707 109.7955 90.9446 110.2314 126.7188 110.7758 110.8234 110.9908 108.0288 108.6283 107.4726 101.3502 98.9151 116.9835 117.3871 123.8165 49.049 103.9064 120.9205 121.5092 117.5124 115.0103 124.9943 119.9946 111.826 109.062 111.8684 107.9009 109.1566 106.8258 119.7126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 24 24 33 33 17 17 33 33 17 24 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 1 1 1 5 5 5 17 17 17 23 23 23 24 24 24 17 17 19 19 17 19 25 30 18 18 24 24 30 30 18 18 18 24 24 24 25 25 25 23 23 26 26 23 31 32 1 1 1 1 1 1 1 1 1 1 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 30 30 30 17 17 17 17 24 24 24 24 33 33 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 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 33 33 33 5 18 5 18 18 23 18 23 30 30 6 17 6 17 7 8 7 8 1 18 1 18 9 10 9 10 11 12 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01302 0.00045 0.00065 0.00112 0.00240 0.00323 0.00518 0.00670 0.00704 0.00708 0.01061 0.01196 0.01365 0.01599 0.01711 0.01838 0.01844 0.01926 0.02294 0.02363 0.02429 0.02508 0.02651 0.02804 0.02870 0.02990 0.03074 0.03110 0.03537 0.04022 0.04091 0.04123 0.04636 0.05254 0.06955 0.07916 0.08037 0.08547 0.09643 0.10376 0.10743 0.11140 0.11396 0.11679 0.11751 0.11791 0.12115 0.12521 0.12786 0.13627 0.14132 0.14474 0.15814 0.17623 0.18430 0.19253 0.19701 0.19977 0.21370 0.22827 0.25997 0.27977 0.29133 0.30113 0.30955 0.31137 0.32122 0.33006 0.33835 0.33886 0.34150 0.34214 0.34665 0.34724 0.35318 0.35495 0.36026 0.36273 0.36344 0.36399 0.36515 0.36563 0.36651 0.37357 0.43077 0.44227 0.48804 0.48951 0.52437 0.53757 0.56680 0.62554 0.85019 R22 R23 D81 D6 D69 1 -0.74066 -0.32527 0.14381 0.13689 -0.13542 D73 D79 A48 D80 D72 Angle between quadratic step and forces= 93.56 degrees. 1 2 0.00001519 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.07787 4.75866 4.66681 2.06627 2.06548 2.54023 2.81899 2.81440 2.65342 2.65248 2.63327 2.06490 2.63526 2.06539 2.63803 2.06497 2.63596 2.06493 2.06476 2.50092 2.77262 4.56831 4.74848 2.08735 2.08246 2.08114 2.06970 2.57638 2.82659 2.06879 2.75858 2.11062 2.30224 2.07840 2.08588 2.07624 1.68390 1.81813 1.06181 2.04580 2.12258 2.11479 2.12873 2.12473 2.02972 2.11786 2.10027 2.06506 2.10858 2.08829 2.08616 2.10969 2.08777 2.08561 2.09911 2.08817 2.09586 2.09779 2.08867 2.09673 2.08602 2.09830 2.09884 2.02417 2.07278 2.18545 2.44295 1.91629 1.58728 1.92390 2.21166 1.93340 1.93423 1.93715 1.88546 1.89592 1.87575 1.76890 1.72639 2.04175 2.04879 2.16101 0.85607 1.81351 2.11046 2.12074 2.05098 2.00731 2.18156 2.09430 1.95173 1.90349 1.95247 1.88323 1.90514 1.86446 2.08938 -2.79440 0.38763 2.41538 -0.68578 -0.23318 -1.12422 1.55818 0.66714 1.25235 -0.31084 -0.05138 3.08651 3.08408 -0.06121 -0.57123 2.56879 2.57387 -0.56929 2.45994 -0.72504 -0.68516 2.41305 3.12493 -0.03562 -0.01512 3.10751 -3.12400 0.00167 0.01607 -3.14145 0.00570 3.13690 -3.11696 0.01425 -0.00759 3.13274 -3.13328 0.00706 0.00315 3.13753 -3.12801 0.00636 -0.00222 -3.13659 3.14064 0.00627 3.07532 -0.07767 -0.38594 -0.02178 3.10842 2.80014 -0.24118 1.85142 -2.34889 2.91185 -1.27874 0.80414 -2.97997 -0.88737 1.19551 -2.80486 1.25642 0.32892 -1.89299 0.19196 3.07864 2.38775 -1.01093 -1.73818 1.35391 3.02971 -0.16139 0.16332 -3.02778 1.42919 -2.77260 -0.71400 2.92413 -1.27766 0.78094 -0.49369 1.58771 -2.63688 3.11828 -0.02872 -0.07120 3.06499 -0.00567 -2.17512 2.07610 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 2.07787 4.75867 4.66680 2.06627 2.06548 2.54023 2.81899 2.81440 2.65342 2.65248 2.63327 2.06490 2.63526 2.06539 2.63803 2.06497 2.63596 2.06493 2.06476 2.50092 2.77262 4.56834 4.74848 2.08735 2.08246 2.08114 2.06970 2.57638 2.82659 2.06879 2.75858 2.11062 2.30224 2.07840 2.08588 2.07624 1.68390 1.81813 1.06182 2.04580 2.12258 2.11479 2.12873 2.12473 2.02972 2.11786 2.10027 2.06506 2.10858 2.08829 2.08616 2.10969 2.08777 2.08561 2.09911 2.08817 2.09586 2.09779 2.08867 2.09673 2.08602 2.09830 2.09884 2.02417 2.07278 2.18545 2.44295 1.91629 1.58729 1.92390 2.21166 1.93340 1.93423 1.93715 1.88546 1.89592 1.87575 1.76889 1.72640 2.04175 2.04879 2.16101 0.85607 1.81351 2.11046 2.12074 2.05098 2.00731 2.18156 2.09430 1.95173 1.90349 1.95247 1.88323 1.90514 1.86446 2.08938 -2.79439 0.38763 2.41538 -0.68578 -0.23318 -1.12423 1.55818 0.66712 1.25238 -0.31081 -0.05138 3.08651 3.08408 -0.06121 -0.57123 2.56879 2.57387 -0.56929 2.45994 -0.72504 -0.68515 2.41305 3.12493 -0.03562 -0.01512 3.10751 -3.12400 0.00167 0.01607 -3.14145 0.00570 3.13690 -3.11696 0.01425 -0.00759 3.13274 -3.13328 0.00706 0.00315 3.13753 -3.12801 0.00636 -0.00222 -3.13659 3.14064 0.00627 3.07533 -0.07767 -0.38595 -0.02178 3.10842 2.80014 -0.24118 1.85142 -2.34889 2.91184 -1.27874 0.80413 -2.97997 -0.88737 1.19550 -2.80488 1.25640 0.32890 -1.89300 0.19196 3.07864 2.38775 -1.01093 -1.73819 1.35390 3.02971 -0.16139 0.16332 -3.02778 1.42923 -2.77256 -0.71396 2.92416 -1.27763 0.78097 -0.49366 1.58774 -2.63684 3.11828 -0.02871 -0.07119 3.06500 -0.00571 -2.17516 2.07605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000098 0.000015 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 4.496818e-12 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 R34 R35 R36 1 1 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 18 18 19 19 19 23 23 23 25 25 27 27 30 30 30 17 24 33 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 23 24 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0996 2.5182 2.4696 1.0934 1.093 1.3442 1.4917 1.4893 1.4041 1.4036 1.3935 1.0927 1.3945 1.093 1.396 1.0927 1.3949 1.0927 1.0926 1.3234 1.4672 2.4174 2.5128 1.1046 1.102 1.1013 1.0952 1.3634 1.4958 1.0948 1.4598 1.1169 1.2183 1.0998 1.1038 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 17 17 24 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 5 17 17 17 19 19 18 18 18 20 20 21 18 18 24 24 25 1 1 23 23 26 25 25 28 23 23 23 31 31 32 1 1 1 1 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 18 18 19 19 19 19 19 19 23 23 23 23 23 24 24 25 25 25 27 27 27 30 30 30 30 30 30 33 24 33 33 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 5 18 18 19 23 24 23 24 20 21 22 21 22 22 25 30 25 30 30 18 23 26 27 27 28 29 29 31 32 33 32 33 33 30 96.4802 104.171 60.8374 117.2156 121.6149 121.1687 121.967 121.738 116.2946 121.3442 120.3365 118.3193 120.8129 119.6503 119.5279 120.8765 119.6203 119.4969 120.2701 119.6433 120.0839 120.1946 119.6719 120.1335 119.5202 120.224 120.2545 115.9764 118.7615 125.2169 139.9707 109.7955 90.9446 110.2314 126.7188 110.7758 110.8234 110.9908 108.0288 108.6283 107.4726 101.3502 98.9151 116.9835 117.3871 123.8165 49.049 103.9064 120.9205 121.5092 117.5124 115.0103 124.9943 119.9946 111.826 109.062 111.8684 107.9009 109.1566 106.8258 119.7126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 24 24 33 33 17 17 33 33 17 24 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 1 1 1 5 5 5 17 17 17 23 23 23 24 24 24 17 17 19 19 17 19 25 30 18 18 24 24 30 30 18 18 18 24 24 24 25 25 25 23 23 26 26 23 31 1 1 1 1 1 1 1 1 1 1 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 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 30 30 17 17 17 17 24 24 24 24 33 33 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 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 33 33 5 18 5 18 18 23 18 23 30 30 6 17 6 17 7 8 7 8 1 18 1 18 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 23 24 19 23 24 20 21 22 20 21 22 20 21 22 25 30 25 30 1 1 1 1 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 1 1 -160.1072 22.2094 138.3913 -39.2921 -13.3601 -64.4128 89.277 38.2242 71.7543 -17.8101 -2.9439 176.8441 176.7048 -3.5072 -32.7291 147.1808 147.4721 -32.6181 140.9441 -41.5417 -39.2566 138.2576 179.0453 -2.0411 -0.8663 178.0473 -178.9918 0.0957 0.9208 -179.9918 0.3264 179.7314 -178.5886 0.8164 -0.4349 179.493 -179.5235 0.4044 0.1806 179.767 -179.2218 0.3646 -0.1269 -179.7132 179.9455 0.3592 176.203 -4.45 -22.113 -1.2477 178.0992 160.4363 -13.8184 106.0787 -134.5813 166.8365 -73.2664 46.0736 -170.7397 -50.8426 68.4974 -160.7069 71.9875 18.8455 -108.4601 10.9984 176.3932 136.8082 -57.9221 -99.5903 77.5732 173.5895 -9.247 9.3576 -173.4789 81.8865 -158.8582 -40.9091 167.5403 -73.2044 44.7447 -28.2864 90.9689 -151.082 178.6644 -1.6453 -4.0792 175.6112 -0.325 -124.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0224597746 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 3.348276 0.000000 4.279515 1.093423 0.000000 3.659403 1.093006 1.866383 0.000000 2.204910 1.344232 2.131550 2.126611 0.000000 2.764874 2.481036 2.728329 3.482498 1.491744 0.000000 3.939589 3.007488 2.776990 4.070772 2.525075 1.404128 0.000000 2.917847 3.684007 4.012680 4.597082 2.512091 1.403632 2.410741 0.000000 4.916646 4.373915 4.054983 5.449919 3.805130 2.432654 1.393464 2.784106 0.000000 4.369563 2.762805 2.308400 3.737342 2.740216 2.164162 1.092696 3.404260 2.153271 0.000000 4.144941 4.865120 4.984219 5.854684 3.797916 2.433903 2.785726 1.394517 2.411104 3.878185 0.000000 2.581453 3.960676 4.500757 4.699536 2.718288 2.163609 3.404586 1.092957 3.877017 4.312416 2.154099 0.000000 5.006798 5.148380 5.006285 6.215345 4.308038 2.816403 2.419017 2.418060 1.395987 3.405335 1.394887 3.404596 0.000000 5.872747 5.051113 4.559743 6.103356 4.678270 3.418498 2.154542 3.876779 1.092735 2.472499 3.403665 4.969711 2.161519 0.000000 4.692474 5.796742 5.980827 6.738292 4.666941 3.419553 3.878420 2.155776 3.404183 4.970875 1.092714 2.473602 2.161040 4.310345 0.000000 6.008073 6.218669 6.014104 7.292685 5.400654 3.909025 3.409708 3.409393 2.162916 4.306477 2.162251 4.306560 1.092622 2.493754 2.493965 0.000000 1.099559 2.476138 3.481541 2.714489 1.489317 2.532137 3.771765 2.950870 4.916031 4.094254 4.319896 2.633204 5.143107 5.866794 4.958222 6.204613 0.000000 2.088270 3.063494 4.119599 2.893657 2.498558 3.688219 4.955518 3.974494 6.117318 5.221639 5.354854 3.406967 6.289483 7.077821 5.869638 7.341661 1.323431 0.000000 3.534298 3.391282 4.326767 2.936460 3.317087 4.591497 5.783982 4.947212 6.986504 5.945204 6.312238 4.384044 7.217333 7.909878 6.819123 8.270161 2.622562 1.467210 0.000000 3.938682 2.886563 3.642325 2.534932 3.065749 4.271484 5.350571 4.738183 6.543379 5.468966 6.053750 4.329106 6.848430 7.418437 6.629640 7.892720 2.886947 2.126622 1.104577 0.000000 4.103316 3.733885 4.660764 2.980545 3.917016 5.323835 6.411718 5.845712 7.695261 6.412592 7.231519 5.353789 8.056430 8.557398 7.798857 9.130469 3.243668 2.125238 1.101992 1.785479 0.000000 4.127026 4.394310 5.288736 4.015315 4.181386 5.299200 6.571993 5.404770 7.680659 6.848252 6.710028 4.669830 7.745538 8.654336 7.062780 8.755116 3.358056 2.126779 1.101294 1.791670 1.776517 0.000000 2.977658 5.349131 6.429290 5.106000 4.603502 5.521219 6.809334 5.438542 7.813955 7.173059 6.654763 4.640812 7.752965 8.807098 6.900230 8.710533 3.124502 2.417447 3.232628 4.246983 3.481869 3.200623 0.000000 2.518174 5.041103 6.117975 4.810100 4.301011 5.223766 6.397394 5.306969 7.429471 6.674746 6.515628 4.678032 7.486827 8.362921 6.870597 8.454645 2.859234 2.512788 3.588228 4.530849 3.714340 3.861736 1.095240 0.000000 4.142380 5.922454 7.002046 5.455806 5.428180 6.527148 7.808097 6.551509 8.901077 8.073829 7.823296 5.744599 8.913646 9.880579 8.088349 9.900614 4.037462 3.000015 3.224138 4.325958 3.154472 2.997011 1.363361 2.100795 0.000000 4.921028 6.582836 7.632010 6.128841 6.094589 7.144301 8.478248 7.042074 9.529184 8.806248 8.278458 6.142448 9.446529 10.542565 8.445908 10.408225 4.746921 3.606861 3.534386 4.584335 3.553105 2.961672 2.142691 3.086524 1.094755 0.000000 4.750333 6.040276 7.099883 5.361730 5.810180 7.079663 8.237518 7.362287 9.442919 8.315756 8.691253 6.696219 9.650339 10.344634 9.092188 10.681055 4.555226 3.559181 3.597653 4.654837 3.067253 3.645009 2.463740 2.642929 1.459780 2.192237 0.000000 5.811158 6.829704 7.854144 6.060980 6.720089 8.034629 9.194869 8.324555 10.424401 9.241278 9.666666 7.629817 10.641807 11.324208 10.051655 11.679509 5.528651 4.428636 4.152802 5.159138 3.488990 4.043257 3.423642 3.738311 2.181061 2.439062 1.116892 0.000000 4.497609 5.652998 6.688960 4.942468 5.505915 6.801369 7.827012 7.259115 9.068226 7.788042 8.584277 6.743710 9.411023 9.895725 9.093515 10.452231 4.359839 3.624138 3.887536 4.848895 3.260459 4.252340 2.875869 2.561263 2.378034 3.311957 1.218293 2.022910 0.000000 3.161583 5.888244 6.901042 5.885098 4.902720 5.475258 6.822336 5.013289 7.620613 7.394757 6.056097 4.060624 7.294953 8.670577 6.079206 8.155087 3.491470 3.033497 3.915542 4.772630 4.488200 3.657837 1.495769 2.223521 2.523080 2.780590 3.862723 4.701132 4.368027 0.000000 3.926098 6.258045 7.236295 6.233250 5.345191 5.919528 7.311142 5.370216 8.088515 7.920012 6.389224 4.329982 7.693103 9.164199 6.325410 8.533882 4.029417 3.354566 3.877388 4.683661 4.530311 3.328273 2.161074 3.118979 2.717088 2.541492 4.166419 4.814565 4.897726 1.099840 0.000000 3.859045 6.840703 7.854303 6.847461 5.805655 6.274486 7.570563 5.732790 8.282676 8.166764 6.646002 4.809092 7.880961 9.316106 6.569786 8.672052 4.389476 4.051762 4.973941 5.861995 5.459671 4.702433 2.129349 2.649102 3.041339 3.261808 4.307488 5.110670 4.790002 1.103801 1.781663 0.000000 2.469569 5.360591 6.307825 5.549679 4.227607 4.576008 5.905193 3.995905 6.612403 6.562083 4.983141 3.057006 6.226452 7.668463 5.006133 7.068158 2.938940 2.873919 3.985110 4.660376 4.712455 3.903392 2.160722 2.525718 3.382344 3.746510 4.607144 5.532241 4.918544 1.098698 1.791608 1.768503 0.000000 1.0959253 0.2199765 0.1980102 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 -656.238378669769 -656.238378670 1 0.7973 6.488304337367e+02 -3.458467097662e+03 1.184502368953e+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. 0.7973 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. 9982 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335594. 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= 1.91D+02 3.90D+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= 1.49D+01 4.34D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 3.85D-01 9.65D-02. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 6.26D-03 8.34D-03. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 6.72D-05 6.43D-04. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 6.96D-07 8.13D-05. 99 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 7.97D-09 7.06D-06. 62 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 5.99D-11 5.35D-07. 6 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 4.25D-13 4.23D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 3.68D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 764 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.693 -10.496 266.137 81.175 -22.262 274.183 150.534 -7.732 204.644 40.552 -8.177 201.359 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 0.01558 -0.01085 0.00069 0.00075 0.07463 -0.00108 0.00294 -0.00007 0.00009 -0.00003 -0.00047 0.00002 0.00036 0.00005 0.00001 -0.00004 -0.01530 0.40258 -0.00294 0.01532 0.00210 0.00638 -0.02742 0.00684 0.04823 -0.00389 -0.01655 -0.00020 0.03278 0.01176 -0.00028 -0.00290 -0.00151 69.63669 -12.19718 3.08600 3.35529 83.89767 -1.21705 3.30083 -0.07830 0.09952 -0.14394 -0.53074 0.07484 0.40816 0.23915 0.05684 -0.19637 -17.19723 452.57504 -3.30381 68.48633 9.40053 28.53501 -30.82620 30.56936 54.22178 -17.37958 -18.60627 -0.89099 -19.87251 13.22033 -1.23711 -12.96914 -6.72857 24.84810 -4.35226 1.10116 1.19725 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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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.5519,.5193,-.2768;-4.7025,-2.0447,-.1665;-5.5699,-2.4905,-.6609;-4.1411,-2.678,.5251;-4.3338,-.7735,-.4012;-5.0429,.0839,-1.3948;-5.611,-.462,-2.5571;-5.1585,1.4667,-1.1834;-6.2881,.3462,-3.4681;-5.5062,-1.5307,-2.7594;-5.8371,2.2757,-2.0944;-4.7241,1.9142,-.2859;-6.4057,1.7183,-3.2397;-6.7191,-.0981,-4.3686;-5.9223,3.3487,-1.9061;-6.9336,2.352,-3.9564;-3.1952,-.1418,.3217;-2.9395,-.2808,1.6128;-3.4884,-.9422,2.8019;-4.5188,-1.2932,2.6145;-2.8766,-1.8147,3.0824;-3.5016,-.2567,3.6638;-.9211,.9218,2.1818;-.5604,.448,1.2626;-.5778,.3275,3.3599;-.8137,.8009,4.3184;.0598,-.9852,3.3948;.3152,-1.359,4.4159;.3117,-1.6659,2.4164;-1.4457,2.3185,2.0758;-1.9798,2.6249,2.9871;-.5991,3.0115,1.9295;-2.1106,2.4413,1.2098; chk=alk_rad_ts.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_ts.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 968.9224885411 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 -0.0224597746 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.348276 0.000000 4.279515 1.093423 0.000000 3.659403 1.093006 1.866383 0.000000 2.204910 1.344232 2.131550 2.126611 0.000000 2.764874 2.481036 2.728329 3.482498 1.491744 0.000000 3.939589 3.007488 2.776990 4.070772 2.525075 1.404128 0.000000 2.917847 3.684007 4.012680 4.597082 2.512091 1.403632 2.410741 0.000000 4.916646 4.373915 4.054983 5.449919 3.805130 2.432654 1.393464 2.784106 0.000000 4.369563 2.762805 2.308400 3.737342 2.740216 2.164162 1.092696 3.404260 2.153271 0.000000 4.144941 4.865120 4.984219 5.854684 3.797916 2.433903 2.785726 1.394517 2.411104 3.878185 0.000000 2.581453 3.960676 4.500757 4.699536 2.718288 2.163609 3.404586 1.092957 3.877017 4.312416 2.154099 0.000000 5.006798 5.148380 5.006285 6.215345 4.308038 2.816403 2.419017 2.418060 1.395987 3.405335 1.394887 3.404596 0.000000 5.872747 5.051113 4.559743 6.103356 4.678270 3.418498 2.154542 3.876779 1.092735 2.472499 3.403665 4.969711 2.161519 0.000000 4.692474 5.796742 5.980827 6.738292 4.666941 3.419553 3.878420 2.155776 3.404183 4.970875 1.092714 2.473602 2.161040 4.310345 0.000000 6.008073 6.218669 6.014104 7.292685 5.400654 3.909025 3.409708 3.409393 2.162916 4.306477 2.162251 4.306560 1.092622 2.493754 2.493965 0.000000 1.099559 2.476138 3.481541 2.714489 1.489317 2.532137 3.771765 2.950870 4.916031 4.094254 4.319896 2.633204 5.143107 5.866794 4.958222 6.204613 0.000000 2.088270 3.063494 4.119599 2.893657 2.498558 3.688219 4.955518 3.974494 6.117318 5.221639 5.354854 3.406967 6.289483 7.077821 5.869638 7.341661 1.323431 0.000000 3.534298 3.391282 4.326767 2.936460 3.317087 4.591497 5.783982 4.947212 6.986504 5.945204 6.312238 4.384044 7.217333 7.909878 6.819123 8.270161 2.622562 1.467210 0.000000 3.938682 2.886563 3.642325 2.534932 3.065749 4.271484 5.350571 4.738183 6.543379 5.468966 6.053750 4.329106 6.848430 7.418437 6.629640 7.892720 2.886947 2.126622 1.104577 0.000000 4.103316 3.733885 4.660764 2.980545 3.917016 5.323835 6.411718 5.845712 7.695261 6.412592 7.231519 5.353789 8.056430 8.557398 7.798857 9.130469 3.243668 2.125238 1.101992 1.785479 0.000000 4.127026 4.394310 5.288736 4.015315 4.181386 5.299200 6.571993 5.404770 7.680659 6.848252 6.710028 4.669830 7.745538 8.654336 7.062780 8.755116 3.358056 2.126779 1.101294 1.791670 1.776517 0.000000 2.977658 5.349131 6.429290 5.106000 4.603502 5.521219 6.809334 5.438542 7.813955 7.173059 6.654763 4.640812 7.752965 8.807098 6.900230 8.710533 3.124502 2.417447 3.232628 4.246983 3.481869 3.200623 0.000000 2.518174 5.041103 6.117975 4.810100 4.301011 5.223766 6.397394 5.306969 7.429471 6.674746 6.515628 4.678032 7.486827 8.362921 6.870597 8.454645 2.859234 2.512788 3.588228 4.530849 3.714340 3.861736 1.095240 0.000000 4.142380 5.922454 7.002046 5.455806 5.428180 6.527148 7.808097 6.551509 8.901077 8.073829 7.823296 5.744599 8.913646 9.880579 8.088349 9.900614 4.037462 3.000015 3.224138 4.325958 3.154472 2.997011 1.363361 2.100795 0.000000 4.921028 6.582836 7.632010 6.128841 6.094589 7.144301 8.478248 7.042074 9.529184 8.806248 8.278458 6.142448 9.446529 10.542565 8.445908 10.408225 4.746921 3.606861 3.534386 4.584335 3.553105 2.961672 2.142691 3.086524 1.094755 0.000000 4.750333 6.040276 7.099883 5.361730 5.810180 7.079663 8.237518 7.362287 9.442919 8.315756 8.691253 6.696219 9.650339 10.344634 9.092188 10.681055 4.555226 3.559181 3.597653 4.654837 3.067253 3.645009 2.463740 2.642929 1.459780 2.192237 0.000000 5.811158 6.829704 7.854144 6.060980 6.720089 8.034629 9.194869 8.324555 10.424401 9.241278 9.666666 7.629817 10.641807 11.324208 10.051655 11.679509 5.528651 4.428636 4.152802 5.159138 3.488990 4.043257 3.423642 3.738311 2.181061 2.439062 1.116892 0.000000 4.497609 5.652998 6.688960 4.942468 5.505915 6.801369 7.827012 7.259115 9.068226 7.788042 8.584277 6.743710 9.411023 9.895725 9.093515 10.452231 4.359839 3.624138 3.887536 4.848895 3.260459 4.252340 2.875869 2.561263 2.378034 3.311957 1.218293 2.022910 0.000000 3.161583 5.888244 6.901042 5.885098 4.902720 5.475258 6.822336 5.013289 7.620613 7.394757 6.056097 4.060624 7.294953 8.670577 6.079206 8.155087 3.491470 3.033497 3.915542 4.772630 4.488200 3.657837 1.495769 2.223521 2.523080 2.780590 3.862723 4.701132 4.368027 0.000000 3.926098 6.258045 7.236295 6.233250 5.345191 5.919528 7.311142 5.370216 8.088515 7.920012 6.389224 4.329982 7.693103 9.164199 6.325410 8.533882 4.029417 3.354566 3.877388 4.683661 4.530311 3.328273 2.161074 3.118979 2.717088 2.541492 4.166419 4.814565 4.897726 1.099840 0.000000 3.859045 6.840703 7.854303 6.847461 5.805655 6.274486 7.570563 5.732790 8.282676 8.166764 6.646002 4.809092 7.880961 9.316106 6.569786 8.672052 4.389476 4.051762 4.973941 5.861995 5.459671 4.702433 2.129349 2.649102 3.041339 3.261808 4.307488 5.110670 4.790002 1.103801 1.781663 0.000000 2.469569 5.360591 6.307825 5.549679 4.227607 4.576008 5.905193 3.995905 6.612403 6.562083 4.983141 3.057006 6.226452 7.668463 5.006133 7.068158 2.938940 2.873919 3.985110 4.660376 4.712455 3.903392 2.160722 2.525718 3.382344 3.746510 4.607144 5.532241 4.918544 1.098698 1.791608 1.768503 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:.0935,.511,-.9898;-.9566,-2.3796,.334;-1.845,-2.9771,.5559;.008,-2.8934,.3497;-1.0424,-1.0693,.0466;-2.3545,-.3663,-.0507;-3.5033,-1.0252,-.5173;-2.467,.9805,.3282;-4.7278,-.3635,-.585;-3.4337,-2.0642,-.8482;-3.6924,1.6427,.2616;-1.5862,1.514,.6943;-4.828,.9729,-.194;-5.6087,-.8934,-.9553;-3.7593,2.6891,.5694;-5.7877,1.4921,-.2509;.1706,-.2377,-.1882;1.2895,-.3042,.5156;1.8544,-1.0248,1.662;1.0617,-1.5504,2.2237;2.5909,-1.7741,1.3295;2.3715,-.334,2.3463;2.9181,1.2368,-.3883;2.5695,.8126,-1.336;4.0768,.7344,.1253;4.539,1.1803,1.0119;4.7137,-.4492,-.4442;5.6702,-.7527,.0461;4.2759,-1.097,-1.3785;2.2963,2.5209,.0608;2.5429,2.7505,1.1077;2.6783,3.3451,-.5663;1.2041,2.5105,-.0584; 1.0959253 0.2199765 0.1980102 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= 822 822 822 822 822 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.626040527199 -656.785237243638 -0.159196716439 -656.950384707240 -0.165147463602 -656.950634541962 -0.000249834722 -656.950669134500 -0.000034592538 -656.950673047265 -0.000003912765 -656.950674758108 -0.000001710843 -656.950675324347 -0.000000566240 -656.950675645532 -0.000000321185 -656.950675773312 -0.000000127780 -656.950675823127 -0.000000049815 -656.950675841928 -0.000000018801 -656.950675846324 -0.000000004396 -656.950675848007 -0.000000001683 -656.950675848325 -0.000000000318 -656.950675848433 -0.000000000108 -656.950675848479 -0.000000000046 -656.950675848495 -0.000000000016 -656.950675848 18 0.7945 6.531650311180e+02 -3.464115827968e+03 1.185104204815e+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. 0.7945 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 0.01605 -0.00569 0.00071 0.00071 0.05658 0.00001 0.00224 -0.00029 0.00028 -0.00003 -0.00024 0.00002 0.00005 0.00006 0.00001 -0.00004 0.00121 0.24438 0.00080 0.01686 0.00205 0.00660 -0.00506 0.00697 0.01611 -0.00368 -0.01086 -0.00027 0.01041 0.00829 -0.00030 -0.00291 -0.00154 71.73459 -6.39135 3.18865 3.16553 63.60799 0.00774 2.51897 -0.32680 0.31788 -0.12213 -0.26971 0.09685 0.05195 0.27478 0.04109 -0.18361 1.35877 274.73014 0.89660 75.37360 9.14571 29.49191 -5.69347 31.15211 18.10605 -16.46764 -12.20972 -1.20243 -6.30788 9.31970 -1.35004 -12.99794 -6.89631 25.59669 -2.28059 1.13779 1.12954 22.69691 0.00276 0.89883 -0.11661 0.11343 -0.04358 -0.09624 0.03456 0.01854 0.09805 0.01466 -0.06552 0.48484 98.03055 0.31993 26.89518 3.26342 10.52345 -2.03157 11.11585 6.46069 -5.87606 -4.35673 -0.42906 -2.25081 3.32550 -0.48173 -4.63799 -2.46078 23.92808 -2.13193 1.06362 1.05591 21.21734 0.00258 0.84024 -0.10901 0.10603 -0.04074 -0.08996 0.03230 0.01733 0.09166 0.01371 -0.06125 0.45324 91.64011 0.29907 25.14193 3.05068 9.83744 -1.89914 10.39123 6.03953 -5.49301 -4.07273 -0.40109 -2.10408 3.10872 -0.45032 -4.33565 -2.30036 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 0.007649 0.018385 0.000206 -0.002859 0.034364 0.007285 0.001799 0.000311 0.002205 0.000896 0.001742 0.002652 -0.000285 0.000678 0.000789 0.000653 0.072367 0.127074 -0.027028 -0.001327 0.000186 -0.002595 -0.003839 0.003384 0.011027 -0.005281 -0.001445 0.004542 -0.040957 -0.004594 -0.001878 -0.000532 -0.005357 -0.009439 0.018521 0.001773 0.006753 -0.021597 -0.001233 -0.002921 -0.001270 -0.000190 -0.000224 0.000082 -0.000460 -0.001454 -0.000319 -0.000202 -0.000337 -0.053499 0.167759 0.004664 -0.002479 0.005312 -0.011640 -0.006115 -0.000529 -0.001379 -0.004849 -0.000874 -0.000349 -0.010267 0.012231 0.005937 0.002015 0.010563 0.001790 -0.036906 -0.001979 -0.003894 -0.012767 -0.006052 0.001122 0.000958 -0.002016 -0.000672 -0.001825 -0.002192 0.001739 -0.000359 -0.000587 -0.000316 -0.018868 -0.294832 0.022365 0.003806 -0.005498 0.014235 0.009954 -0.002855 -0.009647 0.010129 0.002319 -0.004193 0.051224 -0.007637 -0.004059 -0.001483 -0.005206 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 -0.005244 0.003080 0.000476 0.006392 0.047419 -0.003783 0.001285 -0.002010 -0.000510 0.001087 -0.000836 -0.002652 -0.000054 0.000042 -0.000711 -0.000360 0.040922 0.566752 -0.008388 0.002065 -0.009062 0.000824 -0.098391 -0.000855 0.155601 0.015586 0.000538 -0.004304 0.150170 0.002892 0.002203 0.001007 -0.001828 0.014386 -0.001796 0.000839 0.000180 -0.009791 0.003694 0.000867 -0.000344 0.000380 0.000570 0.000478 -0.000442 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3.14743 3.14988 3.15725 3.16298 3.17319 3.17748 3.18357 3.20037 3.20479 3.21659 3.22143 3.22566 3.22746 3.24231 3.25109 3.25219 3.26808 3.26994 3.27341 3.28255 3.28301 3.29377 3.29980 3.31088 3.32112 3.32877 3.33455 3.34345 3.35446 3.35796 3.36130 3.37225 3.38470 3.39285 3.40043 3.40596 3.41111 3.42235 3.42847 3.43580 3.43957 3.44923 3.45580 3.46354 3.46806 3.48304 3.48672 3.48962 3.49353 3.49956 3.50930 3.50986 3.53298 3.54254 3.54598 3.55512 3.55755 3.56393 3.57119 3.57453 3.58449 3.59505 3.59970 3.60296 3.60723 3.61499 3.62167 3.63223 3.63924 3.65832 3.66589 3.67445 3.68499 3.69212 3.69811 3.70736 3.71920 3.72283 3.73624 3.74107 3.74747 3.77191 3.77533 3.77934 3.78879 3.79749 3.80754 3.82162 3.82813 3.83352 3.84996 3.85881 3.86114 3.86197 3.87258 3.87819 3.87909 3.88966 3.89747 3.90324 3.91783 3.92757 3.92926 3.93839 3.94167 3.94977 3.95716 3.96148 3.97152 3.98630 3.99630 4.01017 4.01705 4.02223 4.02944 4.03364 4.04442 4.05221 4.06337 4.06537 4.07576 4.08021 4.08929 4.09996 4.11318 4.12320 4.12943 4.14210 4.14678 4.15094 4.17028 4.17658 4.18533 4.19783 4.20694 4.21374 4.22458 4.22762 4.23110 4.23637 4.24586 4.24955 4.26092 4.26750 4.27873 4.28553 4.30106 4.30425 4.31264 4.31674 4.32843 4.33583 4.34650 4.35024 4.35448 4.36684 4.38062 4.38426 4.39863 4.40480 4.40988 4.41266 4.42066 4.42995 4.43540 4.44884 4.46051 4.48232 4.49774 4.51060 4.51934 4.52346 4.53193 4.55632 4.56446 4.57175 4.58707 4.60076 4.61517 4.63681 4.64038 4.68165 4.69171 4.69888 4.71273 4.72347 4.73645 4.74676 4.74994 4.75618 4.77200 4.78240 4.79185 4.80335 4.81081 4.82742 4.84143 4.84618 4.85234 4.85491 4.87082 4.88520 4.89671 4.91101 4.91759 4.93520 4.94689 4.96507 4.98250 4.99576 5.01270 5.01929 5.04296 5.05149 5.06076 5.06538 5.08095 5.08765 5.09562 5.10394 5.13069 5.14787 5.17216 5.18503 5.21620 5.23409 5.23626 5.25557 5.26552 5.26934 5.28790 5.31777 5.32333 5.33149 5.35108 5.35943 5.36856 5.38581 5.39601 5.40678 5.42004 5.42104 5.43028 5.44486 5.46235 5.49161 5.50144 5.50211 5.51073 5.52011 5.52793 5.54187 5.54909 5.58750 5.63889 5.64847 5.68284 5.69682 5.70932 5.72702 5.74368 5.74828 5.77520 5.78704 5.79645 5.80638 5.82562 5.89006 5.93976 5.97553 6.05930 6.07339 6.13717 6.22555 6.26643 6.27545 6.48202 6.48302 6.66003 6.76633 6.90873 6.96328 7.16524 7.21181 22.70748 22.83163 23.03492 23.04901 23.19381 23.28337 23.29609 23.33652 23.35778 23.40585 23.56603 23.64777 23.70641 23.73992 24.16057 44.02443 2-A. -1.1712 2.7145 3.4704 4.5589 -91.5052 -88.4593 -101.1805 8.5550 16.5016 -3.5900 2.2098 5.2557 -7.4655 8.5550 16.5016 -3.5900 -40.2534 5.7297 7.6987 -13.6087 33.8078 45.0686 6.7425 6.3071 9.5315 -23.0459 -5427.6486 -1063.5689 -405.3326 57.3419 333.0175 9.1268 -3.1738 20.5979 -4.2498 -1128.1894 -1159.7267 -263.0161 -24.6276 15.7172 33.0987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 FUNES 2024-11-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.9506758 S2=0.794473 S2-1=0. S2A=0.751049 RMSD=3.873e-09 Dipole=-1.1008325,1.261346,0.6436384 Quadrupole=-11.6762453,1.1574679,10.5187774,8.9609414,3.7735154,1.9457798 PG=C01 [X(C15H17O1)] 0 -2.5519432367 0.5193024704 -0.2768099522 0 -4.7024929238 -2.0446628804 -0.1664855384 0 -5.5698753651 -2.490480741 -0.6609226517 0 -4.1410646051 -2.6780113709 0.5251289566 0 -4.3337505547 -0.7734890123 -0.4012296423 0 -5.0429257627 0.0839094051 -1.3948283028 0 -5.6109776792 -0.4620414322 -2.5570809372 0 -5.1585233141 1.466709996 -1.1834456991 0 -6.2881259513 0.3461921941 -3.4681081093 0 -5.5061533294 -1.5307192087 -2.7593767389 0 -5.8370754274 2.2756709499 -2.094394166 0 -4.7240863231 1.9141536331 -0.2858857747 0 -6.4057224218 1.7183370828 -3.2397020925 0 -6.7190612164 -0.0981088326 -4.3686420909 0 -5.9223152665 3.3486613278 -1.9061145222 0 -6.9335583606 2.3519712311 -3.9564452451 0 -3.1951613493 -0.1418055541 0.321719061 0 -2.9395141444 -0.2808087858 1.6127623193 0 -3.4884043413 -0.9421630625 2.8018943721 0 -4.5188227361 -1.2931669991 2.6144796281 0 -2.8765744681 -1.8147367826 3.0823680784 0 -3.5015521749 -0.2567375623 3.6637923807 0 -0.9210844072 0.9217666934 2.1818006994 0 -0.5603661404 0.4479802761 1.2625837074 0 -0.5778019363 0.3275385959 3.3598509035 0 -0.8137157889 0.8008777402 4.3183828487 0 0.0597871939 -0.9851732973 3.3948487117 0 0.3151590858 -1.3590215081 4.415863174 0 0.3116657864 -1.6658827731 2.4163656284 0 -1.4457454009 2.3184861847 2.0758211106 0 -1.9798388283 2.6249159199 2.987134866 0 -0.5991302858 3.0114617185 1.9295200063 0 -2.1105753263 2.4412973839 1.2097630107 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.5519,.5193,-.2768;-4.7025,-2.0447,-.1665;-5.5699,-2.4905,-.6609;-4.1411,-2.678,.5251;-4.3338,-.7735,-.4012;-5.0429,.0839,-1.3948;-5.611,-.462,-2.5571;-5.1585,1.4667,-1.1834;-6.2881,.3462,-3.4681;-5.5062,-1.5307,-2.7594;-5.8371,2.2757,-2.0944;-4.7241,1.9142,-.2859;-6.4057,1.7183,-3.2397;-6.7191,-.0981,-4.3686;-5.9223,3.3487,-1.9061;-6.9336,2.352,-3.9564;-3.1952,-.1418,.3217;-2.9395,-.2808,1.6128;-3.4884,-.9422,2.8019;-4.5188,-1.2932,2.6145;-2.8766,-1.8147,3.0824;-3.5016,-.2567,3.6638;-.9211,.9218,2.1818;-.5604,.448,1.2626;-.5778,.3275,3.3599;-.8137,.8009,4.3184;.0598,-.9852,3.3948;.3152,-1.359,4.4159;.3117,-1.6659,2.4164;-1.4457,2.3185,2.0758;-1.9798,2.6249,2.9871;-.5991,3.0115,1.9295;-2.1106,2.4413,1.2098; chk=alk_rad_ts.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_ts.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 968.9224885411 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 3.348276 0.000000 4.279515 1.093423 0.000000 3.659403 1.093006 1.866383 0.000000 2.204910 1.344232 2.131550 2.126611 0.000000 2.764874 2.481036 2.728329 3.482498 1.491744 0.000000 3.939589 3.007488 2.776990 4.070772 2.525075 1.404128 0.000000 2.917847 3.684007 4.012680 4.597082 2.512091 1.403632 2.410741 0.000000 4.916646 4.373915 4.054983 5.449919 3.805130 2.432654 1.393464 2.784106 0.000000 4.369563 2.762805 2.308400 3.737342 2.740216 2.164162 1.092696 3.404260 2.153271 0.000000 4.144941 4.865120 4.984219 5.854684 3.797916 2.433903 2.785726 1.394517 2.411104 3.878185 0.000000 2.581453 3.960676 4.500757 4.699536 2.718288 2.163609 3.404586 1.092957 3.877017 4.312416 2.154099 0.000000 5.006798 5.148380 5.006285 6.215345 4.308038 2.816403 2.419017 2.418060 1.395987 3.405335 1.394887 3.404596 0.000000 5.872747 5.051113 4.559743 6.103356 4.678270 3.418498 2.154542 3.876779 1.092735 2.472499 3.403665 4.969711 2.161519 0.000000 4.692474 5.796742 5.980827 6.738292 4.666941 3.419553 3.878420 2.155776 3.404183 4.970875 1.092714 2.473602 2.161040 4.310345 0.000000 6.008073 6.218669 6.014104 7.292685 5.400654 3.909025 3.409708 3.409393 2.162916 4.306477 2.162251 4.306560 1.092622 2.493754 2.493965 0.000000 1.099559 2.476138 3.481541 2.714489 1.489317 2.532137 3.771765 2.950870 4.916031 4.094254 4.319896 2.633204 5.143107 5.866794 4.958222 6.204613 0.000000 2.088270 3.063494 4.119599 2.893657 2.498558 3.688219 4.955518 3.974494 6.117318 5.221639 5.354854 3.406967 6.289483 7.077821 5.869638 7.341661 1.323431 0.000000 3.534298 3.391282 4.326767 2.936460 3.317087 4.591497 5.783982 4.947212 6.986504 5.945204 6.312238 4.384044 7.217333 7.909878 6.819123 8.270161 2.622562 1.467210 0.000000 3.938682 2.886563 3.642325 2.534932 3.065749 4.271484 5.350571 4.738183 6.543379 5.468966 6.053750 4.329106 6.848430 7.418437 6.629640 7.892720 2.886947 2.126622 1.104577 0.000000 4.103316 3.733885 4.660764 2.980545 3.917016 5.323835 6.411718 5.845712 7.695261 6.412592 7.231519 5.353789 8.056430 8.557398 7.798857 9.130469 3.243668 2.125238 1.101992 1.785479 0.000000 4.127026 4.394310 5.288736 4.015315 4.181386 5.299200 6.571993 5.404770 7.680659 6.848252 6.710028 4.669830 7.745538 8.654336 7.062780 8.755116 3.358056 2.126779 1.101294 1.791670 1.776517 0.000000 2.977658 5.349131 6.429290 5.106000 4.603502 5.521219 6.809334 5.438542 7.813955 7.173059 6.654763 4.640812 7.752965 8.807098 6.900230 8.710533 3.124502 2.417447 3.232628 4.246983 3.481869 3.200623 0.000000 2.518174 5.041103 6.117975 4.810100 4.301011 5.223766 6.397394 5.306969 7.429471 6.674746 6.515628 4.678032 7.486827 8.362921 6.870597 8.454645 2.859234 2.512788 3.588228 4.530849 3.714340 3.861736 1.095240 0.000000 4.142380 5.922454 7.002046 5.455806 5.428180 6.527148 7.808097 6.551509 8.901077 8.073829 7.823296 5.744599 8.913646 9.880579 8.088349 9.900614 4.037462 3.000015 3.224138 4.325958 3.154472 2.997011 1.363361 2.100795 0.000000 4.921028 6.582836 7.632010 6.128841 6.094589 7.144301 8.478248 7.042074 9.529184 8.806248 8.278458 6.142448 9.446529 10.542565 8.445908 10.408225 4.746921 3.606861 3.534386 4.584335 3.553105 2.961672 2.142691 3.086524 1.094755 0.000000 4.750333 6.040276 7.099883 5.361730 5.810180 7.079663 8.237518 7.362287 9.442919 8.315756 8.691253 6.696219 9.650339 10.344634 9.092188 10.681055 4.555226 3.559181 3.597653 4.654837 3.067253 3.645009 2.463740 2.642929 1.459780 2.192237 0.000000 5.811158 6.829704 7.854144 6.060980 6.720089 8.034629 9.194869 8.324555 10.424401 9.241278 9.666666 7.629817 10.641807 11.324208 10.051655 11.679509 5.528651 4.428636 4.152802 5.159138 3.488990 4.043257 3.423642 3.738311 2.181061 2.439062 1.116892 0.000000 4.497609 5.652998 6.688960 4.942468 5.505915 6.801369 7.827012 7.259115 9.068226 7.788042 8.584277 6.743710 9.411023 9.895725 9.093515 10.452231 4.359839 3.624138 3.887536 4.848895 3.260459 4.252340 2.875869 2.561263 2.378034 3.311957 1.218293 2.022910 0.000000 3.161583 5.888244 6.901042 5.885098 4.902720 5.475258 6.822336 5.013289 7.620613 7.394757 6.056097 4.060624 7.294953 8.670577 6.079206 8.155087 3.491470 3.033497 3.915542 4.772630 4.488200 3.657837 1.495769 2.223521 2.523080 2.780590 3.862723 4.701132 4.368027 0.000000 3.926098 6.258045 7.236295 6.233250 5.345191 5.919528 7.311142 5.370216 8.088515 7.920012 6.389224 4.329982 7.693103 9.164199 6.325410 8.533882 4.029417 3.354566 3.877388 4.683661 4.530311 3.328273 2.161074 3.118979 2.717088 2.541492 4.166419 4.814565 4.897726 1.099840 0.000000 3.859045 6.840703 7.854303 6.847461 5.805655 6.274486 7.570563 5.732790 8.282676 8.166764 6.646002 4.809092 7.880961 9.316106 6.569786 8.672052 4.389476 4.051762 4.973941 5.861995 5.459671 4.702433 2.129349 2.649102 3.041339 3.261808 4.307488 5.110670 4.790002 1.103801 1.781663 0.000000 2.469569 5.360591 6.307825 5.549679 4.227607 4.576008 5.905193 3.995905 6.612403 6.562083 4.983141 3.057006 6.226452 7.668463 5.006133 7.068158 2.938940 2.873919 3.985110 4.660376 4.712455 3.903392 2.160722 2.525718 3.382344 3.746510 4.607144 5.532241 4.918544 1.098698 1.791608 1.768503 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:.0935,.511,-.9898;-.9566,-2.3796,.334;-1.845,-2.9771,.5559;.008,-2.8934,.3497;-1.0424,-1.0693,.0466;-2.3545,-.3663,-.0507;-3.5033,-1.0252,-.5173;-2.467,.9805,.3282;-4.7278,-.3635,-.585;-3.4337,-2.0642,-.8482;-3.6924,1.6427,.2616;-1.5862,1.514,.6943;-4.828,.9729,-.194;-5.6087,-.8934,-.9553;-3.7593,2.6891,.5694;-5.7877,1.4921,-.2509;.1706,-.2377,-.1882;1.2895,-.3042,.5156;1.8544,-1.0248,1.662;1.0617,-1.5504,2.2237;2.5909,-1.7741,1.3295;2.3715,-.334,2.3463;2.9181,1.2368,-.3883;2.5695,.8126,-1.336;4.0768,.7344,.1253;4.539,1.1803,1.0119;4.7137,-.4492,-.4442;5.6702,-.7527,.0461;4.2759,-1.097,-1.3785;2.2963,2.5209,.0608;2.5429,2.7505,1.1077;2.6783,3.3451,-.5663;1.2041,2.5105,-.0584; 1.0959253 0.2199765 0.1980102 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= 822 822 822 822 822 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.060179780393 -657.072004086613 -0.011824306220 -657.082099384968 -0.010095298355 -657.083333652673 -0.001234267705 -657.083627815101 -0.000294162428 -657.083680089085 -0.000052273984 -657.083683744226 -0.000003655141 -657.083685732210 -0.000001987984 -657.083685987828 -0.000000255618 -657.083686068007 -0.000000080179 -657.083686105368 -0.000000037360 -657.083686112463 -0.000000007096 -657.083686113539 -0.000000001075 -657.083686113738 -0.000000000200 -657.083686113748 -0.000000000010 -657.083686113775 -0.000000000027 -657.083686114 16 0.7831 6.537787729879e+02 -3.464664573204e+03 1.184883738141e+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. 0.7831 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 0.01676 -0.00820 0.00090 0.00086 0.06113 0.00048 0.00259 -0.00030 0.00038 -0.00004 -0.00027 0.00007 0.00023 0.00009 0.00000 -0.00005 -0.01571 0.33812 0.00060 0.01645 0.00187 0.00672 -0.01378 0.00663 0.03668 -0.00493 -0.00743 -0.00086 0.02618 0.00668 -0.00015 -0.00142 -0.00094 74.90692 -9.21740 4.04217 3.84019 68.71873 0.54476 2.91512 -0.33800 0.43142 -0.16905 -0.30360 0.31795 0.26257 0.38933 0.02029 -0.24030 -17.65696 380.11467 0.67254 73.53631 8.36179 30.03352 -15.48928 29.63309 41.23389 -22.01703 -8.35794 -3.84644 -15.86934 7.50739 -0.68652 -6.32784 -4.20827 26.72865 -3.28900 1.44235 1.37028 24.52055 0.19438 1.04019 -0.12061 0.15394 -0.06032 -0.10833 0.11345 0.09369 0.13892 0.00724 -0.08575 -6.30044 135.63437 0.23998 26.23958 2.98370 10.71671 -5.52696 10.57382 14.71328 -7.85622 -2.98232 -1.37250 -5.66257 2.67882 -0.24497 -2.25793 -1.50162 24.98626 -3.07459 1.34832 1.28095 22.92210 0.18171 0.97238 -0.11275 0.14391 -0.05639 -0.10127 0.10606 0.08759 0.12987 0.00677 -0.08016 -5.88973 126.79261 0.22433 24.52907 2.78919 10.01810 -5.16667 9.88453 13.75414 -7.34409 -2.78791 -1.28303 -5.29344 2.50420 -0.22900 -2.11074 -1.40373 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 0.009040 0.017518 0.000200 -0.002761 0.035018 0.007273 0.001647 0.000519 0.002199 0.000860 0.001661 0.002604 -0.000191 0.000695 0.000773 0.000662 0.069463 0.114335 -0.023675 -0.002547 0.000208 -0.002506 -0.001578 0.002232 0.013120 -0.005111 -0.001937 0.005480 -0.033782 -0.004081 -0.002171 -0.000932 -0.004875 -0.009749 0.017383 0.001777 0.006605 -0.021390 -0.001512 -0.002975 -0.001529 -0.000337 -0.000197 -0.000073 -0.000493 -0.001396 -0.000324 -0.000189 -0.000334 -0.050889 0.176394 0.004112 -0.002050 0.005162 -0.011397 -0.005221 -0.001212 -0.004055 -0.005301 -0.002218 -0.001087 -0.012808 0.011576 0.005877 0.002478 0.010245 0.000709 -0.034901 -0.001977 -0.003844 -0.013628 -0.005762 0.001328 0.001010 -0.001862 -0.000663 -0.001587 -0.002111 0.001587 -0.000371 -0.000583 -0.000328 -0.018574 -0.290730 0.019563 0.004598 -0.005370 0.013903 0.006799 -0.001020 -0.009065 0.010412 0.004155 -0.004392 0.046590 -0.007495 -0.003706 -0.001546 -0.005370 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 -0.004845 0.003179 0.000396 0.006350 0.045564 -0.003867 0.001062 -0.001909 -0.000583 0.001053 -0.000809 -0.002468 -0.000055 0.000061 -0.000698 -0.000370 0.042812 0.548959 -0.007727 0.001729 -0.008843 0.000557 -0.073227 0.000516 0.143803 0.015141 0.009513 -0.004494 0.137009 0.004238 0.002279 0.001124 -0.002244 0.014460 -0.001018 0.000894 0.000044 -0.011174 0.003553 0.001508 -0.000197 0.000232 0.000583 0.000377 -0.000454 -0.000902 0.000211 -0.000011 0.000069 0.073080 -0.353908 0.012177 -0.002476 0.002945 0.009236 0.065284 -0.009179 -0.132732 0.004666 -0.010844 -0.000064 -0.165438 0.000575 0.000578 -0.000246 0.000735 -0.002584 -0.008785 -0.000298 0.000585 -0.000860 -0.000231 -0.000795 -0.001381 0.000615 0.000485 0.000405 0.000142 -0.001204 0.000050 0.000036 -0.000097 -0.071629 -0.212163 -0.036689 -0.011041 -0.009061 -0.001980 0.056414 -0.011865 -0.124459 0.008423 -0.004319 -0.000781 -0.179694 -0.001913 0.002141 -0.002002 -0.003238 0.4649 0.7958 -0.3879 -0.4005 0.5798 0.7095 0.7896 -0.1745 0.5883 -0.0113 -0.0096 0.0209 -6.04 -5.103 11.143 -2.155 -1.821 3.976 -2.015 -1.702 3.717 1 H 1 0.0092 0.1608 0.9869 0.7723 -0.6281 0.0952 0.6352 0.7613 -0.13 -0.0363 0.0148 0.0215 -4.877 1.987 2.89 -1.74 0.709 1.031 -1.627 0.663 0.964 2 C 13 -0.3444 0.1008 0.9334 0.9132 -0.1946 0.358 0.2178 0.9757 -0.025 -0.0023 5.0E-4 0.0019 -1.248 0.249 1.0 -0.445 0.089 0.357 -0.416 0.083 0.333 3 H 1 0.8861 -0.4515 0.105 -0.1115 0.0122 0.9937 0.45 0.8922 0.0396 -0.006 -0.0038 0.0098 -3.197 -2.05 5.247 -1.141 -0.731 1.872 -1.066 -0.684 1.75 4 H 1 -0.4934 0.8583 -0.1412 0.0477 0.1888 0.9808 0.8685 0.4772 -0.1341 -0.0474 -0.0143 0.0618 -6.366 -1.924 8.29 -2.272 -0.687 2.958 -2.124 -0.642 2.765 5 C 13 -0.2844 -0.1671 0.944 0.2725 0.93 0.2468 0.9191 -0.3275 0.219 -0.0068 -0.0027 0.0095 -0.911 -0.363 1.274 -0.325 -0.13 0.455 -0.304 -0.121 0.425 6 C 13 -0.2637 0.9349 0.2375 -0.5993 -0.3517 0.7191 0.7558 0.0472 0.653 -0.0035 5.0E-4 0.003 -0.467 0.062 0.405 -0.166 0.022 0.144 -0.156 0.021 0.135 7 C 13 0.4592 0.8347 0.3038 -0.6627 0.0942 0.743 0.5916 -0.5425 0.5964 -0.0031 0.001 0.0021 -0.413 0.136 0.278 -0.148 0.048 0.099 -0.138 0.045 0.093 8 C 13 -0.0977 -0.3531 0.9305 0.1855 0.9121 0.3656 0.9778 -0.2083 0.0236 -0.0021 -2.0E-4 0.0023 -0.284 -0.028 0.313 -0.101 -0.01 0.112 -0.095 -0.009 0.104 9 C 13 0.1297 -0.6439 0.754 -0.5778 0.5689 0.5852 0.8058 0.5116 0.2983 -0.001 -8.0E-4 0.0017 -0.521 -0.41 0.931 -0.186 -0.146 0.332 -0.174 -0.137 0.31 10 H 1 -0.1734 -0.3033 0.937 0.3143 0.8846 0.3445 0.9333 -0.3543 0.0581 -0.0018 -2.0E-4 0.002 -0.24 -0.027 0.267 -0.086 -0.01 0.095 -0.08 -0.009 0.089 11 C 13 0.2029 0.2172 0.9548 0.4433 0.8491 -0.2874 0.8731 -0.4815 -0.076 -0.0022 -0.0018 0.004 -1.161 -0.976 2.137 -0.414 -0.348 0.762 -0.387 -0.326 0.713 12 H 1 0.2232 0.9022 0.3689 0.9205 -0.3197 0.2248 -0.3208 -0.2894 0.9019 -0.0019 -4.0E-4 0.0023 -0.255 -0.053 0.308 -0.091 -0.019 0.11 -0.085 -0.018 0.103 13 C 13 -0.1538 -0.3585 0.9208 -0.1279 0.9313 0.3412 0.9798 0.0653 0.1891 -4.0E-4 -3.0E-4 7.0E-4 -0.227 -0.167 0.395 -0.081 -0.06 0.141 -0.076 -0.056 0.132 14 H 1 -0.2293 -0.4643 0.8555 0.405 0.7537 0.5176 0.8851 -0.4652 -0.0152 -6.0E-4 -5.0E-4 0.0011 -0.32 -0.288 0.608 -0.114 -0.103 0.217 -0.107 -0.096 0.203 15 H 1 0.2549 0.8722 0.4174 -0.2073 -0.3723 0.9047 0.9445 -0.3171 0.0859 -5.0E-4 -3.0E-4 8.0E-4 -0.261 -0.162 0.423 -0.093 -0.058 0.151 -0.087 -0.054 0.141 16 H 1 -0.3619 0.6879 0.6291 0.3228 0.7256 -0.6076 0.8745 0.0168 0.4847 -0.1389 0.0281 0.1108 -18.643 3.776 14.867 -6.652 1.347 5.305 -6.219 1.26 4.959 17 C 13 0.6413 -0.287 0.7116 -0.3762 0.6906 0.6176 0.6687 0.6638 -0.3349 -0.5241 -0.3124 0.8365 -70.328 -41.92 112.247 -25.095 -14.958 40.053 -23.459 -13.983 37.442 18 C 13 0.7667 -0.3963 -0.5051 0.6145 0.6808 0.3986 0.186 -0.616 0.7655 -0.0277 -0.0243 0.052 -3.718 -3.266 6.984 -1.327 -1.165 2.492 -1.24 -1.089 2.329 19 C 13 0.0123 0.8016 0.5978 0.9824 -0.121 0.1421 -0.1862 -0.5855 0.789 -0.0103 -0.0031 0.0134 -5.473 -1.664 7.137 -1.953 -0.594 2.547 -1.826 -0.555 2.381 20 H 1 0.2433 0.5709 0.7842 0.8258 0.3022 -0.4762 -0.5088 0.7634 -0.3979 -0.0111 -0.0047 0.0158 -5.897 -2.522 8.419 -2.104 -0.9 3.004 -1.967 -0.841 2.808 21 H 1 -0.2046 0.9676 0.148 0.8904 0.2468 -0.3825 0.4066 -0.0535 0.912 -0.0118 -0.0063 0.0181 -6.306 -3.372 9.677 -2.25 -1.203 3.453 -2.103 -1.125 3.228 22 H 1 0.6054 0.5928 -0.5312 0.0161 0.6581 0.7527 0.7958 -0.4642 0.3889 -0.1306 0.0575 0.073 -17.52 7.718 9.802 -6.252 2.754 3.498 -5.844 2.574 3.27 23 C 13 0.3593 0.5924 0.7211 0.7783 -0.6166 0.1188 -0.515 -0.5186 0.6826 -0.0153 4.0E-4 0.0149 -8.185 0.226 7.96 -2.921 0.081 2.84 -2.73 0.075 2.655 24 H 1 -0.6979 0.7157 -0.0273 0.3772 0.3996 0.8355 0.6088 0.5728 -0.5489 -0.1395 -0.1285 0.2681 -18.725 -17.246 35.971 -6.681 -6.154 12.835 -6.246 -5.753 11.999 25 C 13 -0.6811 0.7261 -0.0947 -0.5714 -0.4462 0.6888 0.4579 0.5233 0.7187 -0.0206 0.0011 0.0195 -10.993 0.58 10.413 -3.922 0.207 3.716 -3.667 0.193 3.473 26 H 1 0.7742 -0.5272 0.3501 0.1915 0.7225 0.6643 -0.6032 -0.4473 0.6603 -0.0133 -0.0037 0.017 -1.787 -0.492 2.28 -0.638 -0.176 0.813 -0.596 -0.164 0.76 27 C 13 0.1889 0.4185 0.8884 0.4136 0.7866 -0.4585 0.8906 -0.4541 0.0245 -0.0048 -0.003 0.0078 -2.547 -1.598 4.145 -0.909 -0.57 1.479 -0.85 -0.533 1.383 28 H 1 0.3697 0.5483 0.7501 0.7756 -0.6267 0.0758 -0.5116 -0.5538 0.6569 -0.1663 -0.1606 0.3269 12.032 11.624 -23.656 4.293 4.148 -8.441 4.013 3.877 -7.891 29 O 17 -0.3084 0.1584 0.938 0.9205 -0.1991 0.3362 0.24 0.9671 -0.0844 -0.008 -0.0048 0.0128 -1.074 -0.643 1.717 -0.383 -0.229 0.613 -0.358 -0.214 0.573 30 C 13 -0.0614 -0.1947 0.9789 0.9664 -0.257 0.0095 0.2497 0.9466 0.2039 -0.0042 -0.0028 0.0069 -2.224 -1.479 3.703 -0.794 -0.528 1.321 -0.742 -0.493 1.235 31 H 1 -0.1592 0.4057 0.9 0.9568 -0.1614 0.242 0.2434 0.8997 -0.3625 -0.0024 -0.0012 0.0036 -1.283 -0.632 1.915 -0.458 -0.225 0.683 -0.428 -0.211 0.639 32 H 1 PT3701.400S Wed Nov 6 10:17:44 2024 -18.94412 -10.11379 -10.07769 -10.07145 -10.07021 -10.06313 -10.05449 -10.05204 -10.05110 -10.05103 -10.05061 -10.05054 -10.05015 -10.04434 -10.04097 -10.04008 -0.99891 -0.82458 -0.78466 -0.76177 -0.73645 -0.70934 -0.69094 -0.67473 -0.65701 -0.58529 -0.57351 -0.56501 -0.53114 -0.49119 -0.48112 -0.46508 -0.44241 -0.43451 -0.41819 -0.40818 -0.40738 -0.39901 -0.38815 -0.38502 -0.37912 -0.37178 -0.36524 -0.35635 -0.35064 -0.34755 -0.34446 -0.33828 -0.31948 -0.30800 -0.30374 -0.28060 -0.24892 -0.23934 -0.23481 -0.21281 -0.20676 -0.17836 -0.06755 -0.05937 -0.03446 -0.02531 0.03580 0.04479 0.05554 0.06947 0.07542 0.08455 0.09524 0.10157 0.10503 0.11411 0.11777 0.12013 0.12295 0.12934 0.13493 0.13544 0.14177 0.14509 0.15037 0.15253 0.17281 0.17768 0.18287 0.18596 0.19213 0.19970 0.21234 0.22110 0.22535 0.22792 0.23811 0.24028 0.24256 0.24498 0.24722 0.25203 0.25591 0.26688 0.27168 0.27729 0.27903 0.28280 0.29163 0.29556 0.30356 0.31001 0.31310 0.31952 0.32333 0.32745 0.33026 0.34180 0.34332 0.34934 0.35097 0.35899 0.36887 0.37162 0.37499 0.38015 0.38902 0.39006 0.39683 0.39916 0.40287 0.40492 0.40662 0.41531 0.41651 0.42317 0.42628 0.43084 0.43573 0.43761 0.44460 0.44910 0.45372 0.45731 0.46873 0.47231 0.47387 0.47619 0.48000 0.48753 0.49043 0.49880 0.50088 0.51078 0.51326 0.51732 0.52785 0.53627 0.54611 0.55516 0.55682 0.56103 0.57757 0.58428 0.58818 0.59545 0.60043 0.61911 0.62020 0.62481 0.62884 0.63661 0.64783 0.64984 0.66199 0.66740 0.67047 0.67787 0.68381 0.68477 0.69169 0.70798 0.72479 0.72725 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1.72586 1.74220 1.75470 1.76038 1.76606 1.77413 1.77881 1.79409 1.80510 1.80725 1.83565 1.84673 1.86699 1.88969 1.91526 1.92469 1.94896 1.95352 1.97531 1.98191 1.98890 2.00974 2.02697 2.03564 2.04218 2.05079 2.07888 2.08000 2.09408 2.09834 2.10647 2.12517 2.13897 2.14954 2.15897 2.18539 2.20544 2.21058 2.22389 2.24225 2.25956 2.28053 2.29376 2.30258 2.31033 2.31404 2.32548 2.33895 2.35973 2.37801 2.39121 2.40570 2.42364 2.43905 2.44492 2.46010 2.47946 2.51748 2.51986 2.53028 2.53991 2.55169 2.56658 2.58034 2.59897 2.60207 2.62543 2.66297 2.66943 2.67726 2.68312 2.69829 2.70159 2.71250 2.72009 2.72186 2.73365 2.74045 2.75224 2.75540 2.76103 2.77438 2.77581 2.78946 2.79736 2.80604 2.81198 2.81669 2.82696 2.83174 2.84158 2.84348 2.84666 2.85204 2.85883 2.86830 2.87204 2.87698 2.88852 2.89416 2.90074 2.91049 2.91965 2.92607 2.94216 2.95195 2.95686 2.97322 2.98683 2.98798 2.99244 2.99814 3.00386 3.00840 3.01646 3.01890 3.02849 3.03626 3.04717 3.05121 3.05377 3.05743 3.06653 3.07378 3.08637 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5.50641 5.54780 5.57638 5.59056 5.62391 5.67085 5.68753 5.71810 5.75803 5.76406 5.78501 5.80313 5.80788 5.82438 5.83670 5.85046 5.85352 5.88334 5.95766 5.96998 6.03350 6.09844 6.12386 6.19391 6.25871 6.31551 6.33588 6.50940 6.51243 6.70885 6.84197 6.97790 7.02792 7.21249 7.31107 22.69686 22.81326 23.02769 23.04205 23.18862 23.28007 23.29212 23.33381 23.35472 23.40147 23.56584 23.64565 23.70356 23.73707 24.16733 44.11265 2-A. -1.6480 2.7301 3.3577 4.6307 -95.0207 -88.9534 -99.8898 8.7901 15.3808 -3.7812 -0.3994 5.6679 -5.2685 8.7901 15.3808 -3.7812 -53.6291 6.8702 7.4305 -10.0951 35.8249 42.5757 5.3316 5.8817 8.4902 -21.9673 -5582.3170 -1062.3938 -395.8234 78.5914 295.7636 10.4701 -4.1885 19.0089 -4.9426 -1131.0934 -1144.2332 -259.4830 -29.5996 14.4686 30.2193 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 FUNES 2024-11-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.0836861 S2=0.783097 S2-1=0. S2A=0.750706 RMSD=3.963e-09 Dipole=-1.1967422,1.2876752,0.4784479 Quadrupole=-10.8717989,1.3870656,9.4847333,9.134617,2.0507096,2.2990494 PG=C01 [X(C15H17O1)] 0 -2.5519432367 0.5193024704 -0.2768099522 0 -4.7024929238 -2.0446628804 -0.1664855384 0 -5.5698753651 -2.490480741 -0.6609226517 0 -4.1410646051 -2.6780113709 0.5251289566 0 -4.3337505547 -0.7734890123 -0.4012296423 0 -5.0429257627 0.0839094051 -1.3948283028 0 -5.6109776792 -0.4620414322 -2.5570809372 0 -5.1585233141 1.466709996 -1.1834456991 0 -6.2881259513 0.3461921941 -3.4681081093 0 -5.5061533294 -1.5307192087 -2.7593767389 0 -5.8370754274 2.2756709499 -2.094394166 0 -4.7240863231 1.9141536331 -0.2858857747 0 -6.4057224218 1.7183370828 -3.2397020925 0 -6.7190612164 -0.0981088326 -4.3686420909 0 -5.9223152665 3.3486613278 -1.9061145222 0 -6.9335583606 2.3519712311 -3.9564452451 0 -3.1951613493 -0.1418055541 0.321719061 0 -2.9395141444 -0.2808087858 1.6127623193 0 -3.4884043413 -0.9421630625 2.8018943721 0 -4.5188227361 -1.2931669991 2.6144796281 0 -2.8765744681 -1.8147367826 3.0823680784 0 -3.5015521749 -0.2567375623 3.6637923807 0 -0.9210844072 0.9217666934 2.1818006994 0 -0.5603661404 0.4479802761 1.2625837074 0 -0.5778019363 0.3275385959 3.3598509035 0 -0.8137157889 0.8008777402 4.3183828487 0 0.0597871939 -0.9851732973 3.3948487117 0 0.3151590858 -1.3590215081 4.415863174 0 0.3116657864 -1.6658827731 2.4163656284 0 -1.4457454009 2.3184861847 2.0758211106 0 -1.9798388283 2.6249159199 2.987134866 0 -0.5991302858 3.0114617185 1.9295200063 0 -2.1105753263 2.4412973839 1.2097630107 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.5519,.5193,-.2768;-4.7025,-2.0447,-.1665;-5.5699,-2.4905,-.6609;-4.1411,-2.678,.5251;-4.3338,-.7735,-.4012;-5.0429,.0839,-1.3948;-5.611,-.462,-2.5571;-5.1585,1.4667,-1.1834;-6.2881,.3462,-3.4681;-5.5062,-1.5307,-2.7594;-5.8371,2.2757,-2.0944;-4.7241,1.9142,-.2859;-6.4057,1.7183,-3.2397;-6.7191,-.0981,-4.3686;-5.9223,3.3487,-1.9061;-6.9336,2.352,-3.9564;-3.1952,-.1418,.3217;-2.9395,-.2808,1.6128;-3.4884,-.9422,2.8019;-4.5188,-1.2932,2.6145;-2.8766,-1.8147,3.0824;-3.5016,-.2567,3.6638;-.9211,.9218,2.1818;-.5604,.448,1.2626;-.5778,.3275,3.3599;-.8137,.8009,4.3184;.0598,-.9852,3.3948;.3152,-1.359,4.4159;.3117,-1.6659,2.4164;-1.4457,2.3185,2.0758;-1.9798,2.6249,2.9871;-.5991,3.0115,1.9295;-2.1106,2.4413,1.2098; chk=alk_rad_ts.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_ts.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 968.9224885411 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 3.348276 0.000000 4.279515 1.093423 0.000000 3.659403 1.093006 1.866383 0.000000 2.204910 1.344232 2.131550 2.126611 0.000000 2.764874 2.481036 2.728329 3.482498 1.491744 0.000000 3.939589 3.007488 2.776990 4.070772 2.525075 1.404128 0.000000 2.917847 3.684007 4.012680 4.597082 2.512091 1.403632 2.410741 0.000000 4.916646 4.373915 4.054983 5.449919 3.805130 2.432654 1.393464 2.784106 0.000000 4.369563 2.762805 2.308400 3.737342 2.740216 2.164162 1.092696 3.404260 2.153271 0.000000 4.144941 4.865120 4.984219 5.854684 3.797916 2.433903 2.785726 1.394517 2.411104 3.878185 0.000000 2.581453 3.960676 4.500757 4.699536 2.718288 2.163609 3.404586 1.092957 3.877017 4.312416 2.154099 0.000000 5.006798 5.148380 5.006285 6.215345 4.308038 2.816403 2.419017 2.418060 1.395987 3.405335 1.394887 3.404596 0.000000 5.872747 5.051113 4.559743 6.103356 4.678270 3.418498 2.154542 3.876779 1.092735 2.472499 3.403665 4.969711 2.161519 0.000000 4.692474 5.796742 5.980827 6.738292 4.666941 3.419553 3.878420 2.155776 3.404183 4.970875 1.092714 2.473602 2.161040 4.310345 0.000000 6.008073 6.218669 6.014104 7.292685 5.400654 3.909025 3.409708 3.409393 2.162916 4.306477 2.162251 4.306560 1.092622 2.493754 2.493965 0.000000 1.099559 2.476138 3.481541 2.714489 1.489317 2.532137 3.771765 2.950870 4.916031 4.094254 4.319896 2.633204 5.143107 5.866794 4.958222 6.204613 0.000000 2.088270 3.063494 4.119599 2.893657 2.498558 3.688219 4.955518 3.974494 6.117318 5.221639 5.354854 3.406967 6.289483 7.077821 5.869638 7.341661 1.323431 0.000000 3.534298 3.391282 4.326767 2.936460 3.317087 4.591497 5.783982 4.947212 6.986504 5.945204 6.312238 4.384044 7.217333 7.909878 6.819123 8.270161 2.622562 1.467210 0.000000 3.938682 2.886563 3.642325 2.534932 3.065749 4.271484 5.350571 4.738183 6.543379 5.468966 6.053750 4.329106 6.848430 7.418437 6.629640 7.892720 2.886947 2.126622 1.104577 0.000000 4.103316 3.733885 4.660764 2.980545 3.917016 5.323835 6.411718 5.845712 7.695261 6.412592 7.231519 5.353789 8.056430 8.557398 7.798857 9.130469 3.243668 2.125238 1.101992 1.785479 0.000000 4.127026 4.394310 5.288736 4.015315 4.181386 5.299200 6.571993 5.404770 7.680659 6.848252 6.710028 4.669830 7.745538 8.654336 7.062780 8.755116 3.358056 2.126779 1.101294 1.791670 1.776517 0.000000 2.977658 5.349131 6.429290 5.106000 4.603502 5.521219 6.809334 5.438542 7.813955 7.173059 6.654763 4.640812 7.752965 8.807098 6.900230 8.710533 3.124502 2.417447 3.232628 4.246983 3.481869 3.200623 0.000000 2.518174 5.041103 6.117975 4.810100 4.301011 5.223766 6.397394 5.306969 7.429471 6.674746 6.515628 4.678032 7.486827 8.362921 6.870597 8.454645 2.859234 2.512788 3.588228 4.530849 3.714340 3.861736 1.095240 0.000000 4.142380 5.922454 7.002046 5.455806 5.428180 6.527148 7.808097 6.551509 8.901077 8.073829 7.823296 5.744599 8.913646 9.880579 8.088349 9.900614 4.037462 3.000015 3.224138 4.325958 3.154472 2.997011 1.363361 2.100795 0.000000 4.921028 6.582836 7.632010 6.128841 6.094589 7.144301 8.478248 7.042074 9.529184 8.806248 8.278458 6.142448 9.446529 10.542565 8.445908 10.408225 4.746921 3.606861 3.534386 4.584335 3.553105 2.961672 2.142691 3.086524 1.094755 0.000000 4.750333 6.040276 7.099883 5.361730 5.810180 7.079663 8.237518 7.362287 9.442919 8.315756 8.691253 6.696219 9.650339 10.344634 9.092188 10.681055 4.555226 3.559181 3.597653 4.654837 3.067253 3.645009 2.463740 2.642929 1.459780 2.192237 0.000000 5.811158 6.829704 7.854144 6.060980 6.720089 8.034629 9.194869 8.324555 10.424401 9.241278 9.666666 7.629817 10.641807 11.324208 10.051655 11.679509 5.528651 4.428636 4.152802 5.159138 3.488990 4.043257 3.423642 3.738311 2.181061 2.439062 1.116892 0.000000 4.497609 5.652998 6.688960 4.942468 5.505915 6.801369 7.827012 7.259115 9.068226 7.788042 8.584277 6.743710 9.411023 9.895725 9.093515 10.452231 4.359839 3.624138 3.887536 4.848895 3.260459 4.252340 2.875869 2.561263 2.378034 3.311957 1.218293 2.022910 0.000000 3.161583 5.888244 6.901042 5.885098 4.902720 5.475258 6.822336 5.013289 7.620613 7.394757 6.056097 4.060624 7.294953 8.670577 6.079206 8.155087 3.491470 3.033497 3.915542 4.772630 4.488200 3.657837 1.495769 2.223521 2.523080 2.780590 3.862723 4.701132 4.368027 0.000000 3.926098 6.258045 7.236295 6.233250 5.345191 5.919528 7.311142 5.370216 8.088515 7.920012 6.389224 4.329982 7.693103 9.164199 6.325410 8.533882 4.029417 3.354566 3.877388 4.683661 4.530311 3.328273 2.161074 3.118979 2.717088 2.541492 4.166419 4.814565 4.897726 1.099840 0.000000 3.859045 6.840703 7.854303 6.847461 5.805655 6.274486 7.570563 5.732790 8.282676 8.166764 6.646002 4.809092 7.880961 9.316106 6.569786 8.672052 4.389476 4.051762 4.973941 5.861995 5.459671 4.702433 2.129349 2.649102 3.041339 3.261808 4.307488 5.110670 4.790002 1.103801 1.781663 0.000000 2.469569 5.360591 6.307825 5.549679 4.227607 4.576008 5.905193 3.995905 6.612403 6.562083 4.983141 3.057006 6.226452 7.668463 5.006133 7.068158 2.938940 2.873919 3.985110 4.660376 4.712455 3.903392 2.160722 2.525718 3.382344 3.746510 4.607144 5.532241 4.918544 1.098698 1.791608 1.768503 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:.0935,.511,-.9898;-.9566,-2.3796,.334;-1.845,-2.9771,.5559;.008,-2.8934,.3497;-1.0424,-1.0693,.0466;-2.3545,-.3663,-.0507;-3.5033,-1.0252,-.5173;-2.467,.9805,.3282;-4.7278,-.3635,-.585;-3.4337,-2.0642,-.8482;-3.6924,1.6427,.2616;-1.5862,1.514,.6943;-4.828,.9729,-.194;-5.6087,-.8934,-.9553;-3.7593,2.6891,.5694;-5.7877,1.4921,-.2509;.1706,-.2377,-.1882;1.2895,-.3042,.5156;1.8544,-1.0248,1.662;1.0617,-1.5504,2.2237;2.5909,-1.7741,1.3295;2.3715,-.334,2.3463;2.9181,1.2368,-.3883;2.5695,.8126,-1.336;4.0768,.7344,.1253;4.539,1.1803,1.0119;4.7137,-.4492,-.4442;5.6702,-.7527,.0461;4.2759,-1.097,-1.3785;2.2963,2.5209,.0608;2.5429,2.7505,1.1077;2.6783,3.3451,-.5663;1.2041,2.5105,-.0584; 1.0959253 0.2199765 0.1980102 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= 822 822 822 822 822 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.651764759831 -656.673325451719 -0.021560691888 -656.672389109855 0.000936341864 -656.674119367770 -0.001730257915 -656.674140509936 -0.000021142166 -656.674151483037 -0.000010973101 -656.674153372476 -0.000001889439 -656.674154332175 -0.000000959699 -656.674154731799 -0.000000399624 -656.674154874869 -0.000000143071 -656.674154910405 -0.000000035536 -656.674154918211 -0.000000007805 -656.674154921945 -0.000000003734 -656.674154922782 -0.000000000837 -656.674154923153 -0.000000000371 -656.674154923259 -0.000000000106 -656.674154923316 -0.000000000057 -656.674154923 17 0.7951 6.529387636496e+02 -3.463825124172e+03 1.185293829639e+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. 0.7951 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 0.01805 -0.00803 0.00096 0.00107 0.05774 -0.00081 0.00231 -0.00053 0.00019 -0.00004 -0.00034 -0.00003 0.00021 0.00007 0.00001 -0.00006 -0.01360 0.30409 -0.00083 0.01640 0.00223 0.00701 -0.01396 0.00783 0.03074 -0.00489 -0.00723 -0.00070 0.01594 0.00780 -0.00018 -0.00218 -0.00112 80.69195 -9.02818 4.28665 4.80007 64.91300 -0.91209 2.59713 -0.59566 0.21701 -0.18423 -0.38685 -0.12760 0.23077 0.29256 0.04778 -0.28495 -15.29080 341.85475 -0.93341 73.30684 9.97726 31.31806 -15.69734 35.01510 34.55876 -21.86031 -8.13223 -3.14841 -9.66337 8.76902 -0.80867 -9.74097 -5.00085 28.79289 -3.22148 1.52958 1.71278 23.16257 -0.32545 0.92672 -0.21255 0.07743 -0.06574 -0.13804 -0.04553 0.08234 0.10439 0.01705 -0.10168 -5.45614 121.98227 -0.33306 26.15770 3.56013 11.17506 -5.60120 12.49426 12.33142 -7.80030 -2.90178 -1.12343 -3.44813 3.12900 -0.28855 -3.47582 -1.78443 26.91594 -3.01148 1.42987 1.60113 21.65264 -0.30424 0.86631 -0.19869 0.07239 -0.06145 -0.12904 -0.04256 0.07698 0.09759 0.01594 -0.09505 -5.10046 114.03047 -0.31135 24.45253 3.32806 10.44658 -5.23607 11.67978 11.52756 -7.29182 -2.71262 -1.05020 -3.22335 2.92503 -0.26974 -3.24924 -1.66810 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 0.010387 0.022692 -0.000204 -0.003194 0.030962 0.006769 0.001396 -0.000119 0.002240 0.000801 0.001843 0.002592 -0.000502 0.000665 0.000808 0.000693 0.081665 0.111581 -0.023496 -0.003600 0.000122 -0.002624 -0.002583 0.003653 0.011229 -0.005765 -0.001774 0.005217 -0.030621 -0.004124 -0.002010 -0.000703 -0.005160 -0.010591 0.022382 0.001954 0.006899 -0.024465 -0.000961 -0.003023 -0.001514 -0.000097 -0.000140 0.000112 -0.000503 -0.001661 -0.000310 -0.000235 -0.000353 -0.058516 0.183145 0.004454 -0.001661 0.005408 -0.011596 -0.005382 -0.000322 -0.002746 -0.005569 -0.000860 -0.000718 -0.011714 0.012073 0.005910 0.002103 0.010336 0.000204 -0.045075 -0.001749 -0.003706 -0.006497 -0.005809 0.001627 0.001632 -0.002144 -0.000661 -0.001955 -0.002089 0.002163 -0.000355 -0.000572 -0.000340 -0.023150 -0.294726 0.019042 0.005261 -0.005529 0.014220 0.007965 -0.003331 -0.008482 0.011334 0.002634 -0.004499 0.042335 -0.007949 -0.003900 -0.001400 -0.005177 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 -0.004767 0.003005 -0.000200 0.007042 0.044137 -0.003166 0.001184 -0.002023 -0.000521 0.001065 -0.000791 -0.002539 -0.000023 0.000034 -0.000686 -0.000394 0.053399 0.557693 -0.007226 0.002077 -0.009422 0.000479 -0.093170 -0.000438 0.156736 0.015544 0.004655 -0.004719 0.126099 0.003542 0.002323 0.001189 -0.001817 0.015072 -0.001759 0.001044 -0.000069 -0.009088 0.003596 0.000571 -0.000451 0.000404 0.000533 0.000478 -0.000409 -0.001053 0.000190 0.000003 0.000065 0.084942 -0.376535 0.010309 -0.002956 0.003531 0.009849 0.083635 -0.009953 -0.146429 0.005831 -0.007241 -0.000392 -0.154227 0.000742 0.000664 -0.000240 0.000855 -0.001528 -0.010653 -0.000171 0.000635 0.002929 0.000281 -0.001250 -0.001853 0.000789 0.000460 0.000615 0.000116 -0.001454 0.000041 0.000016 -0.000100 -0.087460 -0.209738 -0.037106 -0.011834 -0.009301 -0.001991 0.074283 -0.013397 -0.136636 0.010048 0.001376 -0.000362 -0.168603 -0.001588 0.001831 -0.002045 -0.003398 0.4536 0.7722 -0.4449 -0.3765 0.6185 0.6897 0.8078 -0.1454 0.5713 -0.0125 -0.0094 0.0219 -6.675 -5.012 11.687 -2.382 -1.788 4.17 -2.227 -1.672 3.898 1 H 1 0.0185 0.1515 0.9883 0.7739 -0.6281 0.0818 0.6331 0.7633 -0.1289 -0.0467 0.0201 0.0267 -6.272 2.693 3.579 -2.238 0.961 1.277 -2.092 0.898 1.194 2 C 13 -0.4488 0.015 0.8935 0.8844 0.151 0.4417 -0.1283 0.9884 -0.0811 -0.0023 3.0E-4 0.002 -1.215 0.151 1.064 -0.433 0.054 0.38 -0.405 0.05 0.355 3 H 1 0.8824 -0.4571 0.1118 -0.1165 0.0179 0.993 0.4559 0.8892 0.0375 -0.0069 -0.0037 0.0105 -3.655 -1.967 5.622 -1.304 -0.702 2.006 -1.219 -0.656 1.875 4 H 1 -0.4863 0.8591 -0.1595 0.0142 0.1902 0.9816 0.8737 0.4751 -0.1047 -0.05 -0.0061 0.0561 -6.708 -0.813 7.522 -2.394 -0.29 2.684 -2.238 -0.271 2.509 5 C 13 -0.2902 -0.1964 0.9366 0.2356 0.9339 0.2688 0.9275 -0.2987 0.2247 -0.007 -0.0017 0.0087 -0.937 -0.225 1.162 -0.334 -0.08 0.415 -0.313 -0.075 0.388 6 C 13 -0.247 0.9368 0.2478 0.8073 0.3404 -0.4821 0.536 -0.081 0.8403 -0.0037 0.0016 0.0021 -0.492 0.209 0.283 -0.176 0.074 0.101 -0.164 0.07 0.095 7 C 13 0.5092 0.7959 0.3275 0.8302 -0.354 -0.4305 0.2267 -0.4912 0.841 -0.0036 0.001 0.0026 -0.479 0.131 0.348 -0.171 0.047 0.124 -0.16 0.044 0.116 8 C 13 -0.1171 -0.3355 0.9347 0.1594 0.9227 0.3511 0.9803 -0.1901 0.0545 -0.0025 1.0E-4 0.0024 -0.332 0.015 0.317 -0.119 0.005 0.113 -0.111 0.005 0.106 9 C 13 0.172 -0.6514 0.739 -0.578 0.5407 0.6112 0.7977 0.5323 0.2835 -9.0E-4 -8.0E-4 0.0017 -0.503 -0.405 0.907 -0.179 -0.144 0.324 -0.168 -0.135 0.303 10 H 1 -0.1684 -0.3021 0.9383 0.3057 0.8889 0.3411 0.9371 -0.3443 0.0574 -0.0022 1.0E-4 0.0022 -0.3 0.01 0.29 -0.107 0.004 0.104 -0.1 0.003 0.097 11 C 13 0.2464 0.3134 0.9171 0.4261 0.8149 -0.3929 0.8705 -0.4876 -0.0673 -0.0022 -0.0019 0.004 -1.152 -1.006 2.158 -0.411 -0.359 0.77 -0.384 -0.336 0.72 12 H 1 0.2272 0.9071 0.3543 0.9332 -0.3068 0.1871 -0.2785 -0.2881 0.9162 -0.0022 -7.0E-4 0.0029 -0.3 -0.095 0.395 -0.107 -0.034 0.141 -0.1 -0.032 0.132 13 C 13 -0.1529 -0.3578 0.9212 -0.1012 0.9329 0.3456 0.983 0.0404 0.1789 -4.0E-4 -3.0E-4 7.0E-4 -0.215 -0.159 0.374 -0.077 -0.057 0.133 -0.072 -0.053 0.125 14 H 1 -0.3265 -0.6622 0.6745 0.3013 0.6035 0.7383 0.8959 -0.4442 -0.0025 -6.0E-4 -6.0E-4 0.0011 -0.315 -0.298 0.612 -0.112 -0.106 0.218 -0.105 -0.099 0.204 15 H 1 0.2645 0.878 0.3988 -0.1977 -0.3554 0.9136 0.9439 -0.3205 0.0796 -5.0E-4 -3.0E-4 8.0E-4 -0.276 -0.168 0.444 -0.098 -0.06 0.158 -0.092 -0.056 0.148 16 H 1 -0.3626 0.6861 0.6307 0.3064 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5.29528 5.33724 5.35661 5.36715 5.41229 5.45581 5.47382 5.50891 5.54567 5.55609 5.57017 5.58300 5.60115 5.60881 5.61916 5.63537 5.65403 5.66505 5.73497 5.79241 5.80262 5.87714 5.88498 5.95249 6.06600 6.07861 6.12629 6.35615 6.45022 6.55526 6.62901 6.85557 6.86304 7.08985 7.13426 22.57394 22.69114 22.90457 22.91686 23.06350 23.15308 23.16549 23.20377 23.22773 23.27319 23.43176 23.51575 23.57385 23.60689 24.03128 43.89582 2-A. -1.3510 2.7714 3.3597 4.5600 -93.1245 -89.1238 -101.3387 8.7537 15.8011 -3.7223 1.4045 5.4052 -6.8097 8.7537 15.8011 -3.7223 -44.2955 6.5784 7.0690 -11.5897 34.9334 43.0052 5.9470 6.0458 8.8691 -22.7502 -5517.4343 -1069.7203 -406.1831 65.3665 310.8836 10.4585 -3.4685 18.4008 -4.3010 -1136.2865 -1159.6175 -263.7951 -27.3835 14.4865 31.2811 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 FUNES 2024-11-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.6741549 S2=0.795115 S2-1=0. S2A=0.751271 RMSD=6.571e-09 Dipole=-1.1145374,1.2881416,0.5630554 Quadrupole=-11.1449596,1.2155551,9.9294045,9.0722265,3.2652661,2.0864202 PG=C01 [X(C15H17O1)] 0 -2.5519432367 0.5193024704 -0.2768099522 0 -4.7024929238 -2.0446628804 -0.1664855384 0 -5.5698753651 -2.490480741 -0.6609226517 0 -4.1410646051 -2.6780113709 0.5251289566 0 -4.3337505547 -0.7734890123 -0.4012296423 0 -5.0429257627 0.0839094051 -1.3948283028 0 -5.6109776792 -0.4620414322 -2.5570809372 0 -5.1585233141 1.466709996 -1.1834456991 0 -6.2881259513 0.3461921941 -3.4681081093 0 -5.5061533294 -1.5307192087 -2.7593767389 0 -5.8370754274 2.2756709499 -2.094394166 0 -4.7240863231 1.9141536331 -0.2858857747 0 -6.4057224218 1.7183370828 -3.2397020925 0 -6.7190612164 -0.0981088326 -4.3686420909 0 -5.9223152665 3.3486613278 -1.9061145222 0 -6.9335583606 2.3519712311 -3.9564452451 0 -3.1951613493 -0.1418055541 0.321719061 0 -2.9395141444 -0.2808087858 1.6127623193 0 -3.4884043413 -0.9421630625 2.8018943721 0 -4.5188227361 -1.2931669991 2.6144796281 0 -2.8765744681 -1.8147367826 3.0823680784 0 -3.5015521749 -0.2567375623 3.6637923807 0 -0.9210844072 0.9217666934 2.1818006994 0 -0.5603661404 0.4479802761 1.2625837074 0 -0.5778019363 0.3275385959 3.3598509035 0 -0.8137157889 0.8008777402 4.3183828487 0 0.0597871939 -0.9851732973 3.3948487117 0 0.3151590858 -1.3590215081 4.415863174 0 0.3116657864 -1.6658827731 2.4163656284 0 -1.4457454009 2.3184861847 2.0758211106 0 -1.9798388283 2.6249159199 2.987134866 0 -0.5991302858 3.0114617185 1.9295200063 0 -2.1105753263 2.4412973839 1.2097630107 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.5519,.5193,-.2768;-4.7025,-2.0447,-.1665;-5.5699,-2.4905,-.6609;-4.1411,-2.678,.5251;-4.3338,-.7735,-.4012;-5.0429,.0839,-1.3948;-5.611,-.462,-2.5571;-5.1585,1.4667,-1.1834;-6.2881,.3462,-3.4681;-5.5062,-1.5307,-2.7594;-5.8371,2.2757,-2.0944;-4.7241,1.9142,-.2859;-6.4057,1.7183,-3.2397;-6.7191,-.0981,-4.3686;-5.9223,3.3487,-1.9061;-6.9336,2.352,-3.9564;-3.1952,-.1418,.3217;-2.9395,-.2808,1.6128;-3.4884,-.9422,2.8019;-4.5188,-1.2932,2.6145;-2.8766,-1.8147,3.0824;-3.5016,-.2567,3.6638;-.9211,.9218,2.1818;-.5604,.448,1.2626;-.5778,.3275,3.3599;-.8137,.8009,4.3184;.0598,-.9852,3.3948;.3152,-1.359,4.4159;.3117,-1.6659,2.4164;-1.4457,2.3185,2.0758;-1.9798,2.6249,2.9871;-.5991,3.0115,1.9295;-2.1106,2.4413,1.2098; chk=alk_rad_ts.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_ts.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 968.9224885411 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) -0.0338770562 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.348276 0.000000 4.279515 1.093423 0.000000 3.659403 1.093006 1.866383 0.000000 2.204910 1.344232 2.131550 2.126611 0.000000 2.764874 2.481036 2.728329 3.482498 1.491744 0.000000 3.939589 3.007488 2.776990 4.070772 2.525075 1.404128 0.000000 2.917847 3.684007 4.012680 4.597082 2.512091 1.403632 2.410741 0.000000 4.916646 4.373915 4.054983 5.449919 3.805130 2.432654 1.393464 2.784106 0.000000 4.369563 2.762805 2.308400 3.737342 2.740216 2.164162 1.092696 3.404260 2.153271 0.000000 4.144941 4.865120 4.984219 5.854684 3.797916 2.433903 2.785726 1.394517 2.411104 3.878185 0.000000 2.581453 3.960676 4.500757 4.699536 2.718288 2.163609 3.404586 1.092957 3.877017 4.312416 2.154099 0.000000 5.006798 5.148380 5.006285 6.215345 4.308038 2.816403 2.419017 2.418060 1.395987 3.405335 1.394887 3.404596 0.000000 5.872747 5.051113 4.559743 6.103356 4.678270 3.418498 2.154542 3.876779 1.092735 2.472499 3.403665 4.969711 2.161519 0.000000 4.692474 5.796742 5.980827 6.738292 4.666941 3.419553 3.878420 2.155776 3.404183 4.970875 1.092714 2.473602 2.161040 4.310345 0.000000 6.008073 6.218669 6.014104 7.292685 5.400654 3.909025 3.409708 3.409393 2.162916 4.306477 2.162251 4.306560 1.092622 2.493754 2.493965 0.000000 1.099559 2.476138 3.481541 2.714489 1.489317 2.532137 3.771765 2.950870 4.916031 4.094254 4.319896 2.633204 5.143107 5.866794 4.958222 6.204613 0.000000 2.088270 3.063494 4.119599 2.893657 2.498558 3.688219 4.955518 3.974494 6.117318 5.221639 5.354854 3.406967 6.289483 7.077821 5.869638 7.341661 1.323431 0.000000 3.534298 3.391282 4.326767 2.936460 3.317087 4.591497 5.783982 4.947212 6.986504 5.945204 6.312238 4.384044 7.217333 7.909878 6.819123 8.270161 2.622562 1.467210 0.000000 3.938682 2.886563 3.642325 2.534932 3.065749 4.271484 5.350571 4.738183 6.543379 5.468966 6.053750 4.329106 6.848430 7.418437 6.629640 7.892720 2.886947 2.126622 1.104577 0.000000 4.103316 3.733885 4.660764 2.980545 3.917016 5.323835 6.411718 5.845712 7.695261 6.412592 7.231519 5.353789 8.056430 8.557398 7.798857 9.130469 3.243668 2.125238 1.101992 1.785479 0.000000 4.127026 4.394310 5.288736 4.015315 4.181386 5.299200 6.571993 5.404770 7.680659 6.848252 6.710028 4.669830 7.745538 8.654336 7.062780 8.755116 3.358056 2.126779 1.101294 1.791670 1.776517 0.000000 2.977658 5.349131 6.429290 5.106000 4.603502 5.521219 6.809334 5.438542 7.813955 7.173059 6.654763 4.640812 7.752965 8.807098 6.900230 8.710533 3.124502 2.417447 3.232628 4.246983 3.481869 3.200623 0.000000 2.518174 5.041103 6.117975 4.810100 4.301011 5.223766 6.397394 5.306969 7.429471 6.674746 6.515628 4.678032 7.486827 8.362921 6.870597 8.454645 2.859234 2.512788 3.588228 4.530849 3.714340 3.861736 1.095240 0.000000 4.142380 5.922454 7.002046 5.455806 5.428180 6.527148 7.808097 6.551509 8.901077 8.073829 7.823296 5.744599 8.913646 9.880579 8.088349 9.900614 4.037462 3.000015 3.224138 4.325958 3.154472 2.997011 1.363361 2.100795 0.000000 4.921028 6.582836 7.632010 6.128841 6.094589 7.144301 8.478248 7.042074 9.529184 8.806248 8.278458 6.142448 9.446529 10.542565 8.445908 10.408225 4.746921 3.606861 3.534386 4.584335 3.553105 2.961672 2.142691 3.086524 1.094755 0.000000 4.750333 6.040276 7.099883 5.361730 5.810180 7.079663 8.237518 7.362287 9.442919 8.315756 8.691253 6.696219 9.650339 10.344634 9.092188 10.681055 4.555226 3.559181 3.597653 4.654837 3.067253 3.645009 2.463740 2.642929 1.459780 2.192237 0.000000 5.811158 6.829704 7.854144 6.060980 6.720089 8.034629 9.194869 8.324555 10.424401 9.241278 9.666666 7.629817 10.641807 11.324208 10.051655 11.679509 5.528651 4.428636 4.152802 5.159138 3.488990 4.043257 3.423642 3.738311 2.181061 2.439062 1.116892 0.000000 4.497609 5.652998 6.688960 4.942468 5.505915 6.801369 7.827012 7.259115 9.068226 7.788042 8.584277 6.743710 9.411023 9.895725 9.093515 10.452231 4.359839 3.624138 3.887536 4.848895 3.260459 4.252340 2.875869 2.561263 2.378034 3.311957 1.218293 2.022910 0.000000 3.161583 5.888244 6.901042 5.885098 4.902720 5.475258 6.822336 5.013289 7.620613 7.394757 6.056097 4.060624 7.294953 8.670577 6.079206 8.155087 3.491470 3.033497 3.915542 4.772630 4.488200 3.657837 1.495769 2.223521 2.523080 2.780590 3.862723 4.701132 4.368027 0.000000 3.926098 6.258045 7.236295 6.233250 5.345191 5.919528 7.311142 5.370216 8.088515 7.920012 6.389224 4.329982 7.693103 9.164199 6.325410 8.533882 4.029417 3.354566 3.877388 4.683661 4.530311 3.328273 2.161074 3.118979 2.717088 2.541492 4.166419 4.814565 4.897726 1.099840 0.000000 3.859045 6.840703 7.854303 6.847461 5.805655 6.274486 7.570563 5.732790 8.282676 8.166764 6.646002 4.809092 7.880961 9.316106 6.569786 8.672052 4.389476 4.051762 4.973941 5.861995 5.459671 4.702433 2.129349 2.649102 3.041339 3.261808 4.307488 5.110670 4.790002 1.103801 1.781663 0.000000 2.469569 5.360591 6.307825 5.549679 4.227607 4.576008 5.905193 3.995905 6.612403 6.562083 4.983141 3.057006 6.226452 7.668463 5.006133 7.068158 2.938940 2.873919 3.985110 4.660376 4.712455 3.903392 2.160722 2.525718 3.382344 3.746510 4.607144 5.532241 4.918544 1.098698 1.791608 1.768503 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:2.3,3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3;2.3,3.3,4.3,5.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHHC3HC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:.0935,.511,-.9898;-.9566,-2.3796,.334;-1.845,-2.9771,.5559;.008,-2.8934,.3497;-1.0424,-1.0693,.0466;-2.3545,-.3663,-.0507;-3.5033,-1.0252,-.5173;-2.467,.9805,.3282;-4.7278,-.3635,-.585;-3.4337,-2.0642,-.8482;-3.6924,1.6427,.2616;-1.5862,1.514,.6943;-4.828,.9729,-.194;-5.6087,-.8934,-.9553;-3.7593,2.6891,.5694;-5.7877,1.4921,-.2509;.1706,-.2377,-.1882;1.2895,-.3042,.5156;1.8544,-1.0248,1.662;1.0617,-1.5504,2.2237;2.5909,-1.7741,1.3295;2.3715,-.334,2.3463;2.9181,1.2368,-.3883;2.5695,.8126,-1.336;4.0768,.7344,.1253;4.539,1.1803,1.0119;4.7137,-.4492,-.4442;5.6702,-.7527,.0461;4.2759,-1.097,-1.3785;2.2963,2.5209,.0608;2.5429,2.7505,1.1077;2.6783,3.3451,-.5663;1.2041,2.5105,-.0584; 1.0959253 0.2199765 0.1980102 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= 822 822 822 822 822 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.395341588653 -656.410074727206 -0.014733138553 -656.408750035428 0.001324691778 -656.410766813727 -0.002016778299 -656.410813536359 -0.000046722632 -656.410821464809 -0.000007928449 -656.410825735510 -0.000004270702 -656.410827889857 -0.000002154347 -656.410828621355 -0.000000731498 -656.410828766356 -0.000000145002 -656.410828814090 -0.000000047733 -656.410828824741 -0.000000010651 -656.410828830111 -0.000000005371 -656.410828832757 -0.000000002645 -656.410828833428 -0.000000000671 -656.410828833637 -0.000000000209 -656.410828834 16 0.7901 6.526947317595e+02 -3.463423251101e+03 1.185433191604e+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. 0.7901 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 0.01590 -0.00575 0.00076 0.00072 0.05538 0.00031 0.00237 -0.00016 0.00033 -0.00003 -0.00024 0.00005 0.00009 0.00008 0.00001 -0.00004 -0.00201 0.23797 -0.00100 0.01666 0.00195 0.00652 -0.00675 0.00655 0.01877 -0.00404 -0.01134 -0.00037 0.00823 0.00783 -0.00029 -0.00273 -0.00155 71.07629 -6.46966 3.41604 3.23926 62.26323 0.34387 2.66099 -0.17721 0.37404 -0.13473 -0.26860 0.20778 0.10201 0.36503 0.05061 -0.19751 -2.25529 267.51940 -1.12428 74.48317 8.70840 29.14764 -7.59003 29.27161 21.09717 -18.05525 -12.74995 -1.67200 -4.99019 8.80411 -1.30590 -12.19780 -6.91225 25.36179 -2.30854 1.21893 1.15585 22.21707 0.12270 0.94951 -0.06323 0.13347 -0.04807 -0.09584 0.07414 0.03640 0.13025 0.01806 -0.07048 -0.80474 95.45757 -0.40117 26.57745 3.10737 10.40060 -2.70831 10.44484 7.52799 -6.44256 -4.54950 -0.59661 -1.78062 3.14153 -0.46598 -4.35248 -2.46646 23.70850 -2.15805 1.13947 1.08050 20.76878 0.11470 0.88761 -0.05911 0.12477 -0.04494 -0.08959 0.06931 0.03403 0.12176 0.01688 -0.06588 -0.75228 89.23487 -0.37502 24.84491 2.90481 9.72260 -2.53176 9.76396 7.03726 -6.02258 -4.25292 -0.55772 -1.66455 2.93674 -0.43560 -4.06875 -2.30568 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 0.007381 0.017467 0.000299 -0.002672 0.035252 0.007798 0.001798 0.000289 0.002372 0.000861 0.001805 0.002585 -0.000369 0.000675 0.000780 0.000647 0.069931 0.122597 -0.026993 -0.000871 0.000125 -0.002280 -0.002528 0.003195 0.010607 -0.005555 -0.002016 0.004601 -0.045463 -0.004262 -0.001842 -0.000542 -0.005116 -0.008947 0.017689 0.001718 0.006475 -0.021724 -0.001352 -0.003105 -0.001398 -0.000178 -0.000205 0.000115 -0.000461 -0.001526 -0.000308 -0.000194 -0.000338 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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) GINC-NODO02 FUNES 2024-11-06T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.4108288 S2=0.790075 S2-1=0. 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