Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 4-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #pscrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 132.1177 0 2 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2421,-.806,-1.2919;-5.0387,-2.2005,-.1544;-6.129,-2.1758,-.2354;-4.5909,-3.0948,.2859;-4.2752,-1.18,-.5824;-4.8646,.016,-1.2534;-6.0283,-.0784,-2.0336;-4.2593,1.275,-1.1152;-6.5786,1.0514,-2.6356;-6.5001,-1.0521,-2.186;-4.8097,2.4064,-1.716;-3.3506,1.3731,-.5172;-5.9733,2.2995,-2.4775;-7.4828,.9545,-3.2415;-4.3253,3.3773,-1.5863;-6.404,3.1841,-2.9526;-2.8015,-1.1777,-.4126;-2.0878,-1.515,.6682;-2.5562,-1.9551,2.0113;-3.6397,-1.8041,2.1357;-2.3423,-3.0251,2.1686;-2.0278,-1.4043,2.8044; /usr/local/CompChem/Gaussian/g16/g16 Output=alk_rad.log chk=alk_rad.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=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=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 (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 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 19 19 19 17 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 1.1065 1.0936 1.0928 1.3445 1.4927 1.4834 1.4042 1.4037 1.3935 1.0926 1.3943 1.0922 1.3961 1.0927 1.3947 1.0927 1.0926 1.3384 1.4889 1.101 1.1024 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 18 18 18 20 20 21 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 19 19 19 19 19 19 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 20 21 22 21 22 22 117.1867 121.7017 121.1108 121.8039 121.9313 116.2647 121.5408 120.2676 118.1916 120.8489 119.6898 119.4527 121.0016 119.5585 119.4349 120.3113 119.6338 120.0522 120.1612 119.6562 120.1825 119.4762 120.2447 120.2777 114.3192 117.1801 128.4477 129.4327 111.7739 110.7667 110.55 107.9301 108.8093 106.8418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 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 5 17 17 17 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 18 18 18 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 19 19 19 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 19 20 21 22 -3.0577 176.831 176.6147 -3.4965 -31.051 148.924 149.0543 -30.9707 138.2843 -44.4671 -41.8212 135.4275 178.939 -2.1325 -1.0365 177.8919 -178.8746 0.3082 1.1013 -179.716 0.3771 179.7837 -178.5538 0.8527 -0.5047 179.4346 -179.6885 0.2509 0.2459 179.8124 -179.1582 0.4083 -0.1829 -179.7493 179.878 0.3116 175.5837 -1.5978 -11.1576 109.2408 -132.5253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 22 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. local minimum Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00575 0.00896 0.01670 0.01893 0.02068 0.02103 0.02126 0.02147 0.02153 0.02157 0.02161 0.02163 0.02726 0.02886 0.03151 0.03545 0.09842 0.10027 0.11883 0.15140 0.15948 0.15999 0.15999 0.16000 0.16003 0.16009 0.16033 0.16089 0.16288 0.17290 0.22003 0.22006 0.23239 0.23750 0.25165 0.26290 0.27191 0.32957 0.33408 0.33497 0.33570 0.33676 0.34388 0.34459 0.34498 0.34499 0.34508 0.34513 0.34577 0.35318 0.37335 0.41897 0.42406 0.45407 0.45864 0.46470 0.46665 0.56382 0.63645 -1.76833141e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.07817 2.06630 2.06550 2.54126 2.81938 2.81772 2.65347 2.65252 2.63338 2.06487 2.63525 2.06538 2.63788 2.06498 2.63608 2.06493 2.06473 2.49985 2.77042 2.09158 2.08247 2.08249 2.04464 2.12186 2.11667 2.12519 2.12522 2.03275 2.11629 2.10192 2.06497 2.10879 2.08796 2.08629 2.10958 2.08814 2.08535 2.09895 2.08832 2.09587 2.09794 2.08866 2.09658 2.08602 2.09838 2.09877 2.02317 2.07622 2.18330 2.47658 1.93167 1.93929 1.94347 1.88377 1.88679 1.87647 -0.05253 3.08019 3.08359 -0.06688 -0.58723 2.55038 2.56280 -0.58278 2.52527 -0.65038 -0.62475 2.48278 3.12166 -0.03796 -0.01603 3.10753 -3.12056 0.00409 0.01716 -3.14137 0.00602 3.13709 -3.11756 0.01351 -0.00829 3.13211 -3.13296 0.00743 0.00325 3.13813 -3.12777 0.00711 -0.00213 -3.13701 3.14067 0.00579 3.06036 -0.04622 -0.33145 1.76121 -2.43067 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00010 -0.00009 -0.00002 0.00002 -0.00007 -0.00002 0.00001 0.00000 0.00005 0.00001 -0.00008 -0.00001 -0.00010 0.00010 0.00014 0.00018 0.00023 -0.00041 -0.00043 -0.00050 -0.00051 0.00004 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00026 0.00028 -0.00059 -0.00060 -0.00059 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00006 0.00004 0.00012 0.00016 0.00010 0.00008 0.00002 -0.00001 -0.00008 0.00007 -0.00000 -0.00005 -0.00003 0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00000 0.00002 -0.00000 0.00002 0.00001 0.00018 0.00025 0.00008 0.00006 0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00011 -0.00011 -0.00007 0.00005 -0.00007 0.00002 -0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00004 0.00003 0.00025 0.00024 0.00026 0.00025 -0.00042 -0.00051 -0.00043 -0.00051 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00044 0.00053 -0.00050 -0.00054 -0.00056 2.07816 2.06630 2.06550 2.54125 2.81937 2.81777 2.65348 2.65253 2.63338 2.06487 2.63524 2.06538 2.63788 2.06498 2.63608 2.06493 2.06473 2.49985 2.77045 2.09156 2.08247 2.08249 2.04465 2.12187 2.11665 2.12524 2.12516 2.03275 2.11630 2.10193 2.06496 2.10879 2.08796 2.08629 2.10959 2.08813 2.08535 2.09895 2.08833 2.09586 2.09794 2.08867 2.09657 2.08602 2.09838 2.09877 2.02317 2.07633 2.18319 2.47651 1.93172 1.93922 1.94349 1.88376 1.88679 1.87649 -0.05253 3.08017 3.08363 -0.06685 -0.58697 2.55062 2.56306 -0.58253 2.52485 -0.65088 -0.62518 2.48227 3.12165 -0.03797 -0.01603 3.10753 -3.12056 0.00408 0.01716 -3.14139 0.00603 3.13709 -3.11755 0.01351 -0.00828 3.13212 -3.13295 0.00745 0.00324 3.13812 -3.12778 0.00711 -0.00212 -3.13701 3.14067 0.00578 3.06080 -0.04570 -0.33195 1.76067 -2.43122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000855 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.689986e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 19 19 19 17 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 1.0997 1.0934 1.093 1.3448 1.492 1.4911 1.4042 1.4037 1.3935 1.0927 1.3945 1.093 1.3959 1.0927 1.395 1.0927 1.0926 1.3229 1.466 1.1068 1.102 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 18 20 20 21 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 19 19 19 19 19 19 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 20 21 22 21 22 22 117.1491 121.5739 121.2763 121.7643 121.7661 116.4677 121.2547 120.4311 118.3138 120.8247 119.6314 119.5358 120.8701 119.6414 119.4815 120.2607 119.652 120.0845 120.2032 119.6716 120.1252 119.5203 120.2282 120.2504 115.9192 118.9588 125.094 141.8977 110.6765 111.1131 111.3524 107.9323 108.1049 107.514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 17 17 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 18 18 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 19 19 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 19 20 21 -3.0097 176.4817 176.6767 -3.8319 -33.6457 146.1259 146.8374 -33.3911 144.6873 -37.2639 -35.7958 142.2531 178.8579 -2.1751 -0.9184 178.0486 -178.7948 0.2344 0.9834 -179.9874 0.3449 179.7418 -178.623 0.7738 -0.4748 179.4566 -179.5056 0.4259 0.1862 179.8016 -179.208 0.4074 -0.122 -179.7373 179.9469 0.3316 175.346 -2.6483 -18.9906 100.9101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0123929536 PCM SMD-Coulomb. Total charges None On-the-fly selection 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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2421,-.806,-1.2919;-5.0387,-2.2005,-.1544;-6.129,-2.1758,-.2354;-4.5909,-3.0948,.2859;-4.2752,-1.18,-.5824;-4.8646,.016,-1.2534;-6.0283,-.0784,-2.0336;-4.2593,1.2749,-1.1152;-6.5786,1.0514,-2.6356;-6.5001,-1.0521,-2.186;-4.8097,2.4064,-1.716;-3.3506,1.3731,-.5172;-5.9733,2.2995,-2.4775;-7.4828,.9545,-3.2415;-4.3253,3.3773,-1.5863;-6.404,3.1841,-2.9525;-2.8015,-1.1777,-.4126;-2.0878,-1.515,.6682;-2.5562,-1.9551,2.0113;-3.6397,-1.8041,2.1357;-2.3423,-3.0251,2.1686;-2.0278,-1.4043,2.8044; 0.000000 3.325585 0.000000 4.254471 1.093574 0.000000 3.639345 1.092805 1.866053 0.000000 2.185542 1.344476 2.132787 2.126063 0.000000 2.748587 2.480134 2.727481 3.481617 1.492693 0.000000 3.926151 3.002282 2.764513 4.067517 2.528399 1.404197 0.000000 2.903542 3.689083 4.022148 4.600839 2.512137 1.403725 2.409273 0.000000 4.905177 4.370643 4.046981 5.447700 3.807972 2.433173 1.393494 2.782283 0.000000 4.357785 2.753538 2.281541 3.732067 2.745586 2.164587 1.092621 3.403396 2.152427 0.000000 4.134254 4.869753 4.992926 5.858222 3.799078 2.435340 2.785693 1.394345 2.410512 3.878045 0.000000 2.564685 3.968910 4.515981 4.705925 2.716169 2.162422 3.402457 1.092223 3.874469 4.311167 2.152672 0.000000 4.997179 5.149770 5.007943 6.216590 4.310679 2.818139 2.419617 2.417379 1.396074 3.405195 1.394740 3.402936 0.000000 5.862177 5.045592 4.546266 6.099433 4.681446 3.418815 2.154459 3.874941 1.092725 2.471085 3.402982 4.967142 2.161251 0.000000 4.682530 5.802655 5.992917 6.742661 4.666793 3.420470 3.878407 2.155476 3.404115 4.970754 1.092741 2.471788 2.161451 4.310336 0.000000 6.000058 6.219972 6.015614 7.293857 5.403274 3.910747 3.410285 3.408975 2.163203 4.306075 2.162353 4.305178 1.092608 2.493649 2.495011 0.000000 1.106479 2.473400 3.478455 2.713828 1.483385 2.527497 3.774649 2.938400 4.917018 4.103662 4.310178 2.611377 5.139567 5.870550 4.944433 6.201232 0.000000 2.090107 3.139187 4.193387 2.984529 2.541801 3.707701 4.989053 3.959691 6.137482 5.275329 5.335755 3.367595 6.288304 7.105638 5.832925 7.336296 1.338403 0.000000 3.511448 3.303539 4.226265 2.901004 3.206691 4.457821 5.651386 4.807099 6.841958 5.829852 6.163896 4.254539 7.065934 7.767183 6.671315 8.115245 2.557311 1.488948 0.000000 3.833801 2.712702 3.457840 2.447890 2.860291 4.037206 5.105469 4.520222 6.289366 5.236825 5.825187 4.149230 6.600506 7.161944 6.416391 7.642917 2.754776 2.155348 1.101047 0.000000 4.112093 3.653298 4.564994 2.933460 3.835099 5.226847 6.318777 5.740002 7.592348 6.335780 7.118901 5.251082 7.944873 8.457571 7.682527 9.015408 3.207193 2.143902 1.102428 1.781859 0.000000 4.145353 4.295853 5.162930 3.971170 4.070828 5.150800 6.416243 5.246041 7.505622 6.710453 6.534130 4.527338 7.562017 8.477885 6.886256 8.564350 3.316538 2.139916 1.100748 1.790385 1.769228 0.000000 2.7477495 0.6254540 0.5397902 -10.30262 -10.30246 -10.30234 -10.30207 -10.30041 -10.29550 -0.96000 -0.91510 -0.86601 -0.83880 -0.81783 -0.78103 -0.71167 -0.69155 -0.65645 -0.61176 -0.58761 -0.55776 -0.54304 -0.52800 -0.52170 -0.50679 -0.50402 -0.49818 -0.46809 -0.46268 -0.45533 -0.42632 -0.42107 -0.39058 -0.34181 -0.33542 -0.32167 -0.30239 0.02674 0.05747 0.06764 0.14227 0.15345 0.16624 0.18814 0.19538 0.20925 0.21937 0.22401 0.22828 0.23360 0.24640 0.25092 0.26349 0.30852 0.33679 0.35279 0.36607 0.37626 0.38844 0.40643 0.42485 0.43396 0.45302 0.47400 0.47579 0.49528 0.49901 0.52052 0.53523 0.54449 0.55603 0.56553 0.57643 0.57963 0.58236 0.59140 0.61440 0.62770 0.63578 0.65478 0.66473 0.67470 0.69043 0.70397 0.71655 0.72740 0.73307 0.73911 0.74257 0.75224 0.76438 0.76567 0.76893 0.77982 0.78823 0.79240 0.79927 0.80833 0.81823 0.83244 0.84102 0.84546 0.87730 0.88825 0.89310 0.91536 0.96209 0.96797 0.98346 1.01899 1.04450 1.06981 1.12277 1.15479 1.16841 1.22370 1.27232 1.28426 1.32254 1.33519 1.34697 1.36396 1.36914 1.37559 1.39690 1.40226 1.45814 1.54635 1.60996 1.61660 1.62409 1.67137 1.70143 1.72039 1.73999 1.75645 1.76808 1.77413 1.78667 1.80948 1.81382 1.82530 1.83914 1.84606 1.86154 1.86930 1.88066 1.88835 1.89735 1.90545 1.91067 1.92969 1.96173 1.98357 2.02607 2.03261 2.05239 2.06165 2.07085 2.07840 2.09212 2.14148 2.16618 2.18958 2.19430 2.22940 2.23915 2.25340 2.26427 2.30348 2.32001 2.33972 2.36915 2.38645 2.39123 2.39888 2.41714 2.43333 2.46256 2.49732 2.52085 2.54036 2.59712 2.64490 2.66648 2.69759 2.70485 2.71429 2.73801 2.76372 2.81319 2.81995 2.83071 2.88867 2.90742 2.95572 2.96548 2.97033 3.01704 3.04923 3.09719 3.14822 3.16174 3.23023 3.34823 3.42079 3.72760 -10.31860 -10.31469 -10.31328 -10.30382 -10.30312 -10.30277 -10.30261 -10.30232 -10.30204 -10.29994 -10.29614 -0.95947 -0.90955 -0.85365 -0.83864 -0.81563 -0.77794 -0.70911 -0.69099 -0.64916 -0.60578 -0.58191 -0.55330 -0.54094 -0.52534 -0.50811 -0.50368 -0.50041 -0.49318 -0.46656 -0.45959 -0.44977 -0.42408 -0.41985 -0.38942 -0.33694 -0.33499 -0.29968 -0.01078 0.03000 0.05801 0.07863 0.14613 0.15371 0.16664 0.18803 0.19516 0.20950 0.21991 0.22633 0.22936 0.23437 0.24669 0.25167 0.26380 0.32001 0.33963 0.35325 0.36684 0.37680 0.38890 0.40745 0.42798 0.43581 0.45566 0.47572 0.47908 0.49592 0.50150 0.52692 0.53713 0.54513 0.56331 0.57708 0.57825 0.58357 0.58795 0.61329 0.61765 0.62798 0.64410 0.65653 0.67011 0.68062 0.69127 0.70372 0.71824 0.73176 0.73359 0.74236 0.74529 0.75390 0.76577 0.76818 0.76991 0.78336 0.78999 0.79432 0.80033 0.81010 0.81937 0.83485 0.84150 0.84679 0.87798 0.88939 0.89387 0.91883 0.96713 0.97021 0.98571 1.02192 1.04492 1.07262 1.12454 1.15527 1.16873 1.22705 1.27590 1.28520 1.32238 1.33511 1.34724 1.36722 1.36933 1.37594 1.39898 1.40434 1.47035 1.54989 1.61072 1.61797 1.62678 1.67821 1.71086 1.72737 1.74868 1.76492 1.76862 1.79110 1.79270 1.81179 1.81572 1.82732 1.84342 1.84712 1.86453 1.87327 1.88600 1.89244 1.90327 1.91207 1.91667 1.93292 1.96764 1.98648 2.02701 2.03430 2.05576 2.06686 2.07114 2.07976 2.09690 2.14707 2.17169 2.19449 2.19806 2.23113 2.23953 2.25944 2.27442 2.30965 2.32358 2.34159 2.37024 2.38761 2.39160 2.40462 2.41928 2.43352 2.46860 2.49811 2.52348 2.54565 2.60409 2.64613 2.66943 2.70166 2.70711 2.71949 2.73951 2.76512 2.81622 2.82001 2.83278 2.89457 2.91167 2.95693 2.96559 2.97073 3.02108 3.05922 3.10348 3.15121 3.16674 3.23107 3.35144 3.42355 3.72778 -0.9514 -0.1097 0.7454 1.2137 -55.8022 -58.7906 -62.9184 2.2912 2.3659 -5.2621 3.3682 0.3798 -3.7480 2.2912 2.3659 -5.2621 785.7855 37.7440 171.1354 258.0267 -6.5304 6.5278 273.7658 9.5672 52.0513 23.0899 -7953.4719 -1058.6516 -1143.2763 234.2823 -598.2927 78.9499 257.3326 -1051.2235 312.1478 -1470.8714 -1470.0278 -348.5185 -10.6993 -312.1345 9.6699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2413,-.6811,-1.1825;-5.0811,-2.1162,-.0924;-6.1704,-2.0872,-.1825;-4.6432,-2.9984,.3816;-4.3097,-1.1141,-.5497;-4.8899,.0607,-1.2633;-6.0185,-.0723,-2.088;-4.3168,1.334,-1.1193;-6.5671,1.0352,-2.7316;-6.4626,-1.0589,-2.2408;-4.8664,2.4428,-1.7622;-3.4377,1.4623,-.4828;-5.9945,2.298,-2.5698;-7.4432,.9091,-3.3724;-4.4096,3.4265,-1.6294;-6.4232,3.1655,-3.0773;-2.8307,-1.1128,-.3605;-2.2014,-1.5507,.7175;-2.4484,-2.1055,2.0519;-3.4832,-1.8893,2.3797;-2.3118,-3.199,2.0587;-1.7571,-1.6803,2.7974; 0.000000 3.363340 0.000000 4.291215 1.093439 0.000000 3.685843 1.093017 1.865745 0.000000 2.205938 1.344777 2.131634 2.128219 0.000000 2.751613 2.479259 2.724219 3.482093 1.491951 0.000000 3.931559 3.006442 2.777314 4.068471 2.524175 1.404158 0.000000 2.893474 3.680055 4.002228 4.596659 2.513478 1.403652 2.410715 0.000000 4.904864 4.370979 4.050252 5.446467 3.804746 2.432874 1.393524 2.784314 0.000000 4.368269 2.764486 2.319334 3.734880 2.738242 2.163974 1.092682 3.404114 2.153399 0.000000 4.121335 4.859930 4.971551 5.852556 3.798841 2.433839 2.785514 1.394512 2.411095 3.877970 0.000000 2.552427 3.957153 4.489630 4.700904 2.720762 2.163851 3.404716 1.092953 3.877217 4.312447 2.153926 0.000000 4.988546 5.143671 4.995977 6.212005 4.308312 2.816490 2.418886 2.418217 1.395908 3.405274 1.394953 3.404617 0.000000 5.863728 5.048822 4.557724 6.099287 4.677558 3.418735 2.154692 3.876987 1.092738 2.472826 3.403672 4.969912 2.161456 0.000000 4.666197 5.790957 5.966117 6.736349 4.668246 3.419511 3.878210 2.155769 3.404106 4.970662 1.092714 2.473336 2.161011 4.310262 0.000000 5.989465 6.213462 6.002810 7.288746 5.400908 3.909098 3.409637 3.409473 2.162877 4.306536 2.162255 4.306430 1.092607 2.493749 2.493817 0.000000 1.099718 2.478500 3.483493 2.718732 1.491072 2.536178 3.772081 2.961618 4.919025 4.090132 4.330219 2.648482 5.150149 5.868085 4.970735 6.212093 0.000000 2.090000 3.044349 4.104941 2.858470 2.498261 3.707802 4.962485 4.021247 6.135360 5.210693 5.403592 3.470905 6.325059 7.089008 5.929292 7.380096 1.322864 0.000000 3.540250 3.395475 4.341264 2.899035 3.348992 4.652275 5.832498 5.037656 7.050532 5.969674 6.409432 4.486930 7.302465 7.966115 6.928286 8.360056 2.636568 1.466045 0.000000 3.961220 2.952277 3.718236 2.562832 3.140894 4.364888 5.448756 4.829859 6.647434 5.560177 6.151009 4.407820 6.952511 7.523225 6.722212 7.998267 2.921896 2.126078 1.106816 0.000000 4.104877 3.669898 4.598667 2.878889 3.891256 5.320444 6.380433 5.887916 7.680014 6.347808 7.276953 5.427151 8.074749 8.526640 7.867605 9.153534 3.236336 2.127810 1.101996 1.786201 0.000000 4.131965 4.426047 5.340689 3.987857 4.247309 5.416146 6.679237 5.565922 7.815408 6.921851 6.888965 4.843593 7.911387 8.780865 7.260311 8.931196 3.383415 2.130773 1.102008 1.788165 1.777565 0.000000 2.8820014 0.6028293 0.5235188 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= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 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= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 1 0.7701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C H H C C C C C H C H C H H H C C 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 0.01736 -0.01362 0.00104 0.00116 0.07664 -0.00234 0.00299 -0.00003 -0.00020 -0.00007 -0.00069 -0.00002 0.00058 0.00007 0.00002 -0.00007 0.00198 0.54459 0.02739 0.02090 0.00227 0.00690 77.59189 -15.30794 4.65576 5.19323 86.15600 -2.62714 3.36153 -0.03807 -0.22658 -0.30712 -0.77640 -0.08105 0.64725 0.30136 0.09322 -0.29482 2.22242 612.22240 30.79108 93.43027 10.13480 30.83924 27.68672 -5.46225 1.66129 1.85307 30.74260 -0.93743 1.19948 -0.01358 -0.08085 -0.10959 -0.27704 -0.02892 0.23096 0.10753 0.03326 -0.10520 0.79302 218.45618 10.98702 33.33824 3.61635 11.00421 25.88187 -5.10618 1.55300 1.73227 28.73855 -0.87632 1.12129 -0.01270 -0.07558 -0.10244 -0.25898 -0.02704 0.21590 0.10052 0.03110 -0.09834 0.74132 204.21541 10.27080 31.16498 3.38061 10.28686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.007681 0.028485 -0.000355 0.006073 0.057962 -0.000283 0.001530 -0.001475 0.000440 0.001153 0.000036 -0.000691 -0.000003 0.000241 -0.000261 -0.000077 0.080881 0.835379 0.003095 0.010685 -0.008774 -0.011777 -0.009134 0.012582 0.001200 -0.001916 -0.045336 0.002157 -0.003951 -0.000467 0.001102 -0.000859 0.001411 0.002363 -0.001840 -0.000142 0.000615 0.000157 -0.145310 -0.325442 -0.033263 -0.010120 0.007183 -0.013339 0.016815 -0.041067 -0.000845 -0.004157 -0.012626 -0.001874 0.002420 0.001942 -0.001542 -0.000294 -0.001447 -0.001672 0.001843 -0.000099 -0.000354 -0.000080 0.064428 -0.509937 0.030168 -0.000565 0.001591 0.025116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.003970 0.006969 0.001664 0.007911 -0.011936 -0.002381 -0.001561 -0.001865 -0.000632 0.000342 -0.000668 -0.002757 -0.001290 -0.000301 -0.000752 -0.000601 -0.010110 0.117658 0.025098 -0.001475 0.003460 0.000503 0.012355 0.010312 0.000725 0.000766 0.011531 0.006452 -0.000384 -0.002419 0.002250 0.001159 0.002037 0.001129 -0.002514 0.000486 0.000394 0.000268 0.054527 -0.146513 -0.057712 -0.009020 -0.005579 -0.000965 -0.011090 -0.027492 -0.001210 0.002336 0.018886 -0.005162 0.000219 -0.001463 -0.000953 0.000275 -0.001204 -0.002274 0.000370 -0.000237 -0.000658 -0.000493 -0.083145 0.050599 -0.026458 -0.003980 -0.016247 0.004422 -0.4838 0.74 0.4672 0.7977 0.5925 -0.1125 0.3601 -0.3183 0.8769 -0.0135 -0.0124 0.0259 -7.225 -6.601 13.826 -2.578 -2.355 4.934 -2.41 -2.202 4.612 1 H 1 -0.1458 0.3883 0.9099 -0.3218 0.8511 -0.4148 0.9355 0.3533 -9.0E-4 -0.0545 0.0233 0.0311 -7.307 3.133 4.174 -2.607 1.118 1.489 -2.437 1.045 1.392 2 C 13 -0.6024 0.4842 0.6345 0.6507 -0.1624 0.7417 0.4622 0.8597 -0.2173 -0.0025 1.0E-4 0.0024 -1.31 0.03 1.28 -0.468 0.011 0.457 -0.437 0.01 0.427 3 H 1 -0.4314 0.7865 -0.4419 -0.3304 0.3181 0.8886 0.8395 0.5293 0.1226 -0.0076 -0.0036 0.0112 -4.038 -1.924 5.961 -1.441 -0.686 2.127 -1.347 -0.642 1.989 4 H 1 0.1366 0.8949 -0.4248 -0.0818 0.4375 0.8955 0.9873 -0.0876 0.1329 -0.0561 -0.0045 0.0606 -7.531 -0.597 8.128 -2.687 -0.213 2.9 -2.512 -0.199 2.711 5 C 13 -0.5608 0.2623 0.7853 0.626 0.7551 0.1948 -0.5419 0.6008 -0.5876 -0.0082 -0.0011 0.0094 -1.101 -0.154 1.255 -0.393 -0.055 0.448 -0.367 -0.051 0.419 6 C 13 0.2548 0.9668 -0.0168 0.8365 -0.2117 0.5054 -0.485 0.1428 0.8627 -0.0044 0.0017 0.0027 -0.586 0.227 0.359 -0.209 0.081 0.128 -0.195 0.076 0.12 7 C 13 0.7365 0.5324 0.4173 -0.5451 0.8324 -0.0999 -0.4005 -0.1539 0.9033 -0.0042 9.0E-4 0.0033 -0.563 0.125 0.438 -0.201 0.044 0.156 -0.188 0.042 0.146 8 C 13 -0.5224 0.1141 0.845 0.5389 0.8122 0.2235 0.6608 -0.5722 0.4858 -0.0031 4.0E-4 0.0026 -0.411 0.056 0.354 -0.147 0.02 0.126 -0.137 0.019 0.118 9 C 13 -0.2629 -0.6757 0.6887 -0.4343 0.7203 0.541 0.8616 0.1568 0.4828 -0.001 -9.0E-4 0.0019 -0.537 -0.458 0.995 -0.192 -0.163 0.355 -0.179 -0.153 0.332 10 H 1 -0.5329 0.1479 0.8331 0.6579 0.6915 0.2981 -0.5321 0.707 -0.4658 -0.003 3.0E-4 0.0027 -0.398 0.034 0.363 -0.142 0.012 0.13 -0.133 0.012 0.121 11 C 13 0.1747 0.4801 0.8597 0.8671 0.3386 -0.3653 -0.4665 0.8092 -0.3571 -0.0027 -0.0022 0.005 -1.447 -1.197 2.644 -0.516 -0.427 0.944 -0.483 -0.399 0.882 12 H 1 0.6018 0.7518 0.2694 -0.5432 0.6327 -0.552 -0.5855 0.1859 0.7891 -0.0027 -0.0011 0.0038 -0.368 -0.142 0.509 -0.131 -0.051 0.182 -0.123 -0.047 0.17 13 C 13 -0.5395 0.116 0.8339 0.3911 0.9117 0.1262 0.7456 -0.3943 0.5372 -4.0E-4 -3.0E-4 8.0E-4 -0.238 -0.162 0.4 -0.085 -0.058 0.143 -0.079 -0.054 0.134 14 H 1 0.7599 0.1137 -0.64 0.461 0.5998 0.654 -0.4583 0.792 -0.4034 -7.0E-4 -7.0E-4 0.0014 -0.376 -0.363 0.739 -0.134 -0.129 0.264 -0.126 -0.121 0.247 15 H 1 0.6218 0.7051 0.3408 -0.573 0.113 0.8117 -0.5338 0.7 -0.4743 -6.0E-4 -3.0E-4 9.0E-4 -0.326 -0.181 0.507 -0.116 -0.064 0.181 -0.109 -0.06 0.169 16 H 1 -0.0343 0.9415 0.3354 0.7447 0.2479 -0.6196 0.6665 -0.2285 0.7097 -0.1746 0.0322 0.1424 -23.424 4.314 19.11 -8.358 1.539 6.819 -7.813 1.439 6.374 17 C 13 0.1253 -0.2866 0.9498 -0.0598 0.9534 0.2956 0.9903 0.0938 -0.1023 -0.5445 -0.3171 0.8617 -73.071 -42.555 115.627 -26.074 -15.185 41.258 -24.374 -14.195 38.569 18 C 13 -0.6198 0.7576 -0.2047 0.5056 0.585 0.6342 -0.6002 -0.2895 0.7456 -0.0466 -0.0403 0.0869 -6.259 -5.401 11.661 -2.234 -1.927 4.161 -2.088 -1.802 3.89 19 C 13 0.2309 0.8594 0.4561 0.4324 -0.5106 0.7432 0.8716 0.0256 -0.4895 -0.0126 -0.0031 0.0157 -6.738 -1.643 8.38 -2.404 -0.586 2.99 -2.248 -0.548 2.795 20 H 1 0.5112 0.4791 0.7135 0.8362 -0.4692 -0.2841 0.1986 0.7418 -0.6405 -0.0133 -0.0088 0.0221 -7.105 -4.706 11.812 -2.535 -1.679 4.215 -2.37 -1.57 3.94 21 H 1 -3.74324757e-01 -4.31637746e-02 2.93277007e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 1 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 1 -0.001842552 -0.000903122 0.002451813 0.000079769 -0.000077352 0.000003624 0.000169883 -0.000156142 -0.000319728 -0.000157799 -0.000006678 0.000162599 -0.003426989 -0.001710088 0.002924046 0.000965089 0.000794791 -0.000285371 -0.000027481 -0.000437408 0.000018473 -0.000135658 0.000023096 0.000100055 -0.000010755 0.000014696 0.000085503 -0.000031839 0.000007022 -0.000020515 -0.000120380 -0.000060207 -0.000029825 0.000277773 0.000093333 0.000341943 -0.000022314 -0.000078853 0.000000508 0.000007307 -0.000048105 0.000004251 -0.000032883 -0.000023974 -0.000037357 -0.000012256 -0.000025522 -0.000008931 0.025534691 0.003240920 -0.004896667 -0.038143304 -0.001218087 -0.000264199 0.019065478 -0.001763956 -0.000427769 -0.001142109 0.002217190 -0.002052612 -0.000542058 -0.000102508 0.000429552 -0.000451613 0.000220958 0.001820608 0.038143304 0.006228007 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7678 0.7670 0.7674 0.7676 0.7677 0.7678 0.7679 0.7679 open 1 1 1 -425.244133028806 -425.244133266217 -0.000000237411 -425.244133284216 -0.000000017999 -425.244133284938 -0.000000000722 -425.244133285241 -0.000000000302 -425.244133285275 -0.000000000034 -425.244133285284 -0.000000000009 -425.244133285295 -0.000000000011 -425.244133285293 0.000000000002 -425.244133285 9 0.7678 4.202561306296e+02 -2.033281247170e+03 6.627431191582e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7527100042 LenY= 7527051201 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. 0.7678 (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 H C H H C C C C C H C H C H H H C C 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 0.01992 -0.01338 0.00091 0.00096 0.09193 -0.00058 0.00360 0.00018 0.00007 -0.00005 -0.00060 0.00001 0.00052 0.00007 0.00002 -0.00006 -0.01353 0.41102 0.01024 0.02281 0.00233 0.01164 89.01808 -15.03796 4.07313 4.29996 103.34804 -0.64925 4.04355 0.20013 0.07593 -0.21721 -0.67841 0.05853 0.58009 0.31811 0.08381 -0.26175 -15.21481 462.06209 11.51488 101.96523 10.43218 52.01857 31.76387 -5.36592 1.45340 1.53433 36.87715 -0.23167 1.44284 0.07141 0.02709 -0.07751 -0.24207 0.02089 0.20699 0.11351 0.02990 -0.09340 -5.42902 164.87524 4.10879 36.38373 3.72246 18.56152 29.69324 -5.01612 1.35865 1.43431 34.47320 -0.21657 1.34878 0.06676 0.02533 -0.07245 -0.22629 0.01952 0.19350 0.10611 0.02795 -0.08731 -5.07511 154.12732 3.84095 34.01194 3.47980 17.35153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008099 0.028901 0.000152 0.007320 0.063416 -0.001486 0.001815 -0.001194 0.000324 0.001177 -0.000219 -0.000907 0.000221 0.000232 -0.000299 -0.000082 0.061432 0.888309 -0.007136 0.004876 -0.009032 -0.010923 -0.006922 0.008426 0.000782 -0.002225 -0.047853 0.002445 -0.004000 -0.000075 0.001061 -0.000913 0.001369 0.002697 -0.001622 -0.000172 0.000643 0.000145 -0.116589 -0.371146 -0.021884 -0.008354 0.009074 -0.013117 0.015021 -0.037327 -0.000935 -0.005095 -0.015563 -0.000959 0.002185 0.001269 -0.001385 -0.000264 -0.001150 -0.001790 0.001402 -0.000060 -0.000344 -0.000063 0.055157 -0.517163 0.029020 0.003478 -0.000041 0.024040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.004113 0.007315 0.001758 0.008727 -0.011490 -0.002997 -0.001617 -0.001795 -0.000823 0.000321 -0.000642 -0.002395 -0.001271 -0.000313 -0.000691 -0.000572 -0.008272 0.154726 0.021510 -0.001640 0.002314 0.000186 0.009955 0.009958 0.000729 0.000808 0.020310 0.006856 0.000264 -0.002176 0.002222 0.001358 0.001902 0.000909 -0.002261 0.000538 0.000367 0.000280 0.045897 -0.188986 -0.035400 -0.011246 -0.004066 0.005505 -0.012591 -0.029910 -0.001397 0.002129 0.018585 -0.006590 0.000002 -0.001659 -0.000971 0.000302 -0.001198 -0.001997 0.000223 -0.000255 -0.000648 -0.000506 -0.092498 0.052175 -0.028694 -0.004308 -0.014676 -0.000622 -0.2972 0.8252 0.4803 0.9013 0.4085 -0.1441 0.3151 -0.3901 0.8652 -0.0128 -0.0116 0.0243 -6.813 -6.165 12.978 -2.431 -2.2 4.631 -2.273 -2.056 4.329 1 H 1 -0.1455 0.4419 0.8852 -0.252 0.8486 -0.4651 0.9567 0.2908 0.0121 -0.0539 0.0226 0.0313 -7.232 3.039 4.193 -2.581 1.084 1.496 -2.412 1.014 1.399 2 C 13 -0.5154 0.5387 0.6664 0.6485 -0.2632 0.7143 0.5602 0.8003 -0.2137 -0.0026 2.0E-4 0.0024 -1.402 0.129 1.273 -0.5 0.046 0.454 -0.468 0.043 0.425 3 H 1 -0.4233 0.7893 -0.4447 -0.3075 0.3366 0.89 0.8522 0.5135 0.1003 -0.0081 -0.0046 0.0127 -4.324 -2.438 6.762 -1.543 -0.87 2.413 -1.442 -0.813 2.256 4 H 1 0.1564 0.8809 -0.4467 -0.1677 0.4694 0.8669 0.9734 -0.0607 0.2211 -0.0593 -0.0094 0.0687 -7.96 -1.265 9.225 -2.84 -0.451 3.292 -2.655 -0.422 3.077 5 C 13 -0.5905 0.285 0.7551 0.6485 0.7244 0.2337 -0.4804 0.6277 -0.6126 -0.0088 -0.0024 0.0112 -1.182 -0.317 1.499 -0.422 -0.113 0.535 -0.394 -0.106 0.5 6 C 13 0.2515 0.9678 -0.0103 -0.6493 0.1766 0.7398 0.7178 -0.1793 0.6728 -0.0044 0.002 0.0025 -0.593 0.262 0.331 -0.212 0.094 0.118 -0.198 0.087 0.11 7 C 13 0.7109 0.5282 0.4644 -0.6059 0.7952 0.0232 -0.357 -0.2979 0.8853 -0.0039 0.0012 0.0027 -0.53 0.167 0.363 -0.189 0.06 0.13 -0.177 0.056 0.121 8 C 13 -0.5446 0.0903 0.8338 0.5372 0.8011 0.2641 0.6441 -0.5917 0.4848 -0.0029 2.0E-4 0.0028 -0.395 0.025 0.369 -0.141 0.009 0.132 -0.132 0.008 0.123 9 C 13 -0.3872 -0.497 0.7766 -0.3669 0.8558 0.3648 0.8459 0.1436 0.5137 -0.0011 -9.0E-4 0.0021 -0.605 -0.492 1.097 -0.216 -0.175 0.391 -0.202 -0.164 0.366 10 H 1 -0.5744 0.1458 0.8055 0.6552 0.6717 0.3457 -0.4906 0.7263 -0.4814 -0.0027 1.0E-4 0.0026 -0.365 0.017 0.348 -0.13 0.006 0.124 -0.122 0.006 0.116 11 C 13 0.004 0.3573 0.934 0.9078 0.3903 -0.1532 -0.4193 0.8485 -0.3228 -0.0025 -0.0021 0.0046 -1.36 -1.115 2.476 -0.485 -0.398 0.883 -0.454 -0.372 0.826 12 H 1 0.5901 0.7508 0.2966 -0.5088 0.6312 -0.5854 -0.6268 0.1946 0.7545 -0.0025 -8.0E-4 0.0033 -0.34 -0.108 0.448 -0.121 -0.039 0.16 -0.113 -0.036 0.149 13 C 13 -0.5826 0.08 0.8088 0.3529 0.9214 0.163 0.7322 -0.3804 0.565 -5.0E-4 -3.0E-4 8.0E-4 -0.252 -0.18 0.432 -0.09 -0.064 0.154 -0.084 -0.06 0.144 14 H 1 -0.6968 -0.0127 0.7172 0.5732 0.5912 0.5674 -0.4312 0.8064 -0.4047 -7.0E-4 -6.0E-4 0.0013 -0.368 -0.346 0.714 -0.131 -0.123 0.255 -0.123 -0.115 0.238 15 H 1 0.5983 0.7135 0.3647 -0.6064 0.1057 0.7881 -0.5237 0.6927 -0.4959 -6.0E-4 -3.0E-4 9.0E-4 -0.317 -0.185 0.502 -0.113 -0.066 0.179 -0.106 -0.062 0.167 16 H 1 -0.051 0.9117 0.4076 0.8194 0.2715 -0.5048 0.5709 -0.3082 0.7609 -0.1575 0.0304 0.1271 -21.132 4.081 17.051 -7.541 1.456 6.084 -7.049 1.361 5.688 17 C 13 0.1575 -0.3631 0.9183 -0.0578 0.925 0.3757 0.9858 0.1122 -0.1247 -0.5702 -0.3596 0.9298 -76.517 -48.258 124.775 -27.303 -17.22 44.523 -25.523 -16.097 41.62 18 C 13 -0.4694 0.8738 0.1269 0.7315 0.3043 0.6102 -0.4946 -0.3793 0.782 -0.0376 -0.0277 0.0653 -5.046 -3.72 8.766 -1.801 -1.327 3.128 -1.683 -1.241 2.924 19 C 13 0.4082 0.7604 0.5051 -0.5653 0.645 -0.5142 0.7168 0.0757 -0.6932 -0.0121 -0.0035 0.0156 -6.454 -1.858 8.312 -2.303 -0.663 2.966 -2.153 -0.62 2.773 20 H 1 0.5846 0.4163 0.6964 0.7985 -0.4473 -0.4029 0.1438 0.7916 -0.5939 -0.0122 -0.0083 0.0205 -6.524 -4.416 10.94 -2.328 -1.576 3.904 -2.176 -1.473 3.649 21 H 1 PT3112.200S Mon Nov 4 14:26:12 2024 -10.30275 -10.30245 -10.30227 -10.30189 -10.30168 -10.29399 -0.95952 -0.91462 -0.86673 -0.83862 -0.81869 -0.78532 -0.71151 -0.69129 -0.65468 -0.60965 -0.58905 -0.55843 -0.54319 -0.52785 -0.52205 -0.50877 -0.50466 -0.50140 -0.47103 -0.46618 -0.45868 -0.42504 -0.42118 -0.39444 -0.34168 -0.33525 -0.30218 -0.29654 0.02756 0.05763 0.06927 0.14571 0.15344 0.16388 0.18886 0.19443 0.20911 0.21841 0.22262 0.22925 0.23435 0.24805 0.25214 0.26172 0.31465 0.33946 0.35545 0.36720 0.37679 0.38224 0.40764 0.41959 0.42417 0.44712 0.47026 0.47062 0.49503 0.49654 0.51927 0.53130 0.54413 0.56186 0.56895 0.57779 0.58110 0.59001 0.59059 0.61269 0.62798 0.63934 0.65394 0.66963 0.68010 0.69188 0.70576 0.71883 0.72278 0.73349 0.73781 0.74783 0.75484 0.75808 0.76573 0.76895 0.77800 0.78506 0.79381 0.79948 0.81444 0.81563 0.83747 0.83885 0.85106 0.87350 0.89186 0.90186 0.92080 0.96828 0.98642 0.99089 1.01736 1.04325 1.10300 1.13476 1.15605 1.16702 1.22287 1.27163 1.28533 1.32040 1.33180 1.34660 1.36366 1.37183 1.37658 1.39816 1.41126 1.47778 1.54271 1.60946 1.61329 1.61939 1.67182 1.70616 1.72161 1.73517 1.74533 1.76798 1.77285 1.78877 1.81112 1.81599 1.82317 1.84307 1.84578 1.86028 1.86828 1.87191 1.88701 1.88937 1.90101 1.91758 1.93190 1.96679 1.97974 2.02186 2.03208 2.03833 2.05236 2.07036 2.07833 2.08722 2.12964 2.16260 2.18268 2.19387 2.23083 2.23876 2.24272 2.28518 2.30364 2.31075 2.33861 2.37038 2.38825 2.39133 2.39613 2.40716 2.43342 2.47204 2.49718 2.52308 2.53396 2.60100 2.64540 2.66711 2.69730 2.70965 2.72950 2.74884 2.75990 2.81929 2.82108 2.83901 2.88165 2.93400 2.95463 2.96503 2.96960 3.02473 3.07059 3.10015 3.15501 3.16958 3.23537 3.36756 3.42791 3.72802 -10.31696 -10.31254 -10.30738 -10.30384 -10.30318 -10.30278 -10.30274 -10.30243 -10.30227 -10.30186 -10.29460 -0.95890 -0.90817 -0.85377 -0.83847 -0.81652 -0.78200 -0.70907 -0.69078 -0.64775 -0.60325 -0.58236 -0.55333 -0.54054 -0.52496 -0.51148 -0.50380 -0.50081 -0.49602 -0.46639 -0.46371 -0.45594 -0.42301 -0.41994 -0.39335 -0.33729 -0.33494 -0.29888 0.00784 0.03186 0.05815 0.07907 0.14898 0.15385 0.16407 0.18878 0.19433 0.20947 0.21943 0.22497 0.22970 0.23515 0.24832 0.25287 0.26215 0.32573 0.34181 0.35668 0.36814 0.37746 0.38293 0.40864 0.42249 0.42529 0.44971 0.47184 0.47513 0.49530 0.49836 0.52447 0.53324 0.54480 0.56417 0.57719 0.57944 0.58588 0.59283 0.61446 0.61944 0.62803 0.64623 0.65611 0.67388 0.68882 0.69304 0.70693 0.71952 0.72964 0.73442 0.73999 0.74921 0.75632 0.76050 0.76751 0.77017 0.77980 0.78691 0.79635 0.80193 0.81534 0.81822 0.83892 0.83936 0.85291 0.87455 0.89344 0.90275 0.92342 0.97122 0.98861 0.99344 1.02096 1.04339 1.10687 1.13805 1.15659 1.16794 1.22666 1.27474 1.28627 1.31995 1.33232 1.34706 1.36535 1.37389 1.37683 1.39869 1.41706 1.48800 1.54675 1.61021 1.61446 1.62279 1.67789 1.71155 1.73222 1.74203 1.75768 1.76883 1.78841 1.79761 1.81347 1.82143 1.82583 1.84599 1.84893 1.86460 1.87264 1.87705 1.88950 1.89492 1.90873 1.92615 1.94119 1.96962 1.98513 2.02376 2.03345 2.04292 2.05529 2.07059 2.07941 2.09178 2.13436 2.16893 2.18844 2.19417 2.23172 2.23918 2.24791 2.29393 2.31008 2.31415 2.33951 2.37134 2.38936 2.39166 2.39819 2.41022 2.43357 2.47702 2.49773 2.52486 2.53821 2.60621 2.64730 2.66934 2.69895 2.71085 2.73157 2.75423 2.76233 2.81948 2.82132 2.84174 2.88647 2.93871 2.95600 2.96532 2.96987 3.02778 3.07486 3.11195 3.15800 3.17503 3.23681 3.37104 3.43288 3.72827 -2.47800699e-01 -1.02446575e-01 3.63747606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6298 -0.2604 0.9246 1.1486 -58.1416 -58.0899 -62.0593 2.1949 2.2205 -5.9901 1.2887 1.3404 -2.6291 2.1949 2.2205 -5.9901 805.9427 33.1503 171.7074 259.0897 -5.9944 6.7595 271.4835 7.4756 54.2623 24.5222 -8140.8931 -1065.2252 -1188.5414 251.1914 -624.3687 100.3391 277.3667 -1062.7054 331.6614 -1492.6284 -1468.5746 -354.3509 -4.8874 -324.0675 16.6856 0 -425.2441333 0.767844 0. 0.750129 8.007E-9 5.358E-6 0.9581225,0.9965314,-1.9546539,1.6318356,1.6508807,-4.4535031 C01 [X(C11H11)] -0.2478007 -0.1024466 0.3637476 -0.000001481 0.000000359 -0.000003019 0.000008398 -0.000006144 -0.000006421 0.000002633 -0.000003728 -0.000002797 0.000004191 -0.000001355 -0.000003928 -0.000010807 0.000006006 -0.000001255 0.000005817 -0.000003273 0.000008036 -0.000002607 0.000003709 -0.000001983 -0.000002912 0.000003873 -0.000001584 -0.000001004 -0.000001795 0.000001884 0.000002416 0.000000614 -0.000003560 -0.000002125 0.000000616 0.000005997 -0.000003632 0.000001760 0.000003914 -0.000003126 0.000001695 0.000003435 -0.000000511 0.000000745 0.000000682 -0.000005482 0.000001920 0.000006183 -0.000004072 0.000001296 0.000004865 0.000010887 -0.000009192 -0.000004443 0.000007138 0.000016447 0.000007098 -0.000013996 0.000003864 -0.000007777 0.000006530 -0.000010582 0.000002552 0.000001979 -0.000004798 -0.000007516 0.000001764 -0.000002037 -0.000000363 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2413,-.6811,-1.1825;-5.0811,-2.1162,-.0924;-6.1704,-2.0872,-.1825;-4.6432,-2.9984,.3816;-4.3097,-1.1141,-.5497;-4.8899,.0607,-1.2633;-6.0185,-.0723,-2.088;-4.3168,1.334,-1.1193;-6.5671,1.0352,-2.7316;-6.4626,-1.0589,-2.2408;-4.8664,2.4428,-1.7622;-3.4377,1.4623,-.4828;-5.9945,2.298,-2.5698;-7.4432,.9091,-3.3724;-4.4096,3.4265,-1.6293;-6.4232,3.1655,-3.0773;-2.8307,-1.1128,-.3605;-2.2014,-1.5507,.7175;-2.4484,-2.1055,2.0519;-3.4832,-1.8893,2.3797;-2.3118,-3.199,2.0587;-1.7571,-1.6803,2.7974; Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #PGeom=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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2413,-.6811,-1.1825;-5.0811,-2.1162,-.0924;-6.1704,-2.0872,-.1825;-4.6432,-2.9984,.3816;-4.3097,-1.1141,-.5497;-4.8899,.0607,-1.2633;-6.0185,-.0723,-2.088;-4.3168,1.334,-1.1193;-6.5671,1.0352,-2.7316;-6.4626,-1.0589,-2.2408;-4.8664,2.4428,-1.7622;-3.4377,1.4623,-.4828;-5.9945,2.298,-2.5698;-7.4432,.9091,-3.3724;-4.4096,3.4265,-1.6294;-6.4232,3.1655,-3.0773;-2.8307,-1.1128,-.3605;-2.2014,-1.5507,.7175;-2.4484,-2.1055,2.0519;-3.4832,-1.8893,2.3797;-2.3118,-3.199,2.0587;-1.7571,-1.6803,2.7974; 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 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 19 19 19 17 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 1.0997 1.0934 1.093 1.3448 1.492 1.4911 1.4042 1.4037 1.3935 1.0927 1.3945 1.093 1.3959 1.0927 1.395 1.0927 1.0926 1.3229 1.466 1.1068 1.102 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 18 18 18 20 20 21 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 19 19 19 19 19 19 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 20 21 22 21 22 22 117.1491 121.5739 121.2763 121.7643 121.7661 116.4677 121.2547 120.4311 118.3138 120.8247 119.6314 119.5358 120.8701 119.6414 119.4815 120.2607 119.652 120.0845 120.2032 119.6716 120.1252 119.5203 120.2282 120.2504 115.9192 118.9588 125.094 141.8977 110.6765 111.1131 111.3524 107.9323 108.1049 107.514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 5 17 17 17 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 18 18 18 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 19 19 19 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 19 20 21 22 -3.0097 176.4817 176.6767 -3.8319 -33.6457 146.1259 146.8374 -33.3911 144.6873 -37.2639 -35.7958 142.2531 178.8579 -2.1751 -0.9184 178.0486 -178.7948 0.2344 0.9834 -179.9874 0.3449 179.7418 -178.623 0.7738 -0.4748 179.4566 -179.5056 0.4259 0.1862 179.8016 -179.208 0.4074 -0.122 -179.7373 179.9469 0.3316 175.346 -2.6483 -18.9906 100.9101 -139.2669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00217 0.00481 0.00746 0.01714 0.01847 0.01926 0.02214 0.02372 0.02425 0.02516 0.02657 0.02802 0.02960 0.03009 0.03079 0.03195 0.04007 0.07351 0.07373 0.10283 0.10715 0.11054 0.11341 0.11557 0.11737 0.12049 0.12102 0.12448 0.12747 0.13978 0.14716 0.17041 0.18452 0.19276 0.19794 0.19947 0.22826 0.25986 0.30500 0.32673 0.33789 0.34136 0.34202 0.34611 0.34808 0.35856 0.36303 0.36364 0.36408 0.36532 0.36579 0.36682 0.37423 0.42998 0.44111 0.48777 0.48960 0.52468 0.62209 0.65668 Angle between quadratic step and forces= 67.01 degrees. 1 2 0.00043723 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.07817 2.06630 2.06550 2.54126 2.81938 2.81772 2.65347 2.65252 2.63338 2.06487 2.63525 2.06538 2.63788 2.06498 2.63608 2.06493 2.06473 2.49985 2.77042 2.09158 2.08247 2.08249 2.04464 2.12186 2.11667 2.12519 2.12522 2.03275 2.11629 2.10192 2.06497 2.10879 2.08796 2.08629 2.10958 2.08814 2.08535 2.09895 2.08832 2.09587 2.09794 2.08866 2.09658 2.08602 2.09838 2.09877 2.02317 2.07622 2.18330 2.47658 1.93167 1.93929 1.94347 1.88377 1.88679 1.87647 -0.05253 3.08019 3.08359 -0.06688 -0.58723 2.55038 2.56280 -0.58278 2.52527 -0.65038 -0.62475 2.48278 3.12166 -0.03796 -0.01603 3.10753 -3.12056 0.00409 0.01716 -3.14137 0.00602 3.13709 -3.11756 0.01351 -0.00829 3.13211 -3.13296 0.00743 0.00325 3.13813 -3.12777 0.00711 -0.00213 -3.13701 3.14067 0.00579 3.06036 -0.04622 -0.33145 1.76121 -2.43067 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00008 -0.00008 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00008 -0.00010 -0.00008 0.00012 -0.00010 0.00003 -0.00005 0.00000 -0.00000 -0.00002 -0.00004 0.00006 0.00003 0.00035 0.00037 0.00038 0.00040 -0.00050 -0.00062 -0.00052 -0.00064 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00000 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 0.00066 -0.00051 -0.00056 -0.00061 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00002 0.00008 -0.00008 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00008 -0.00010 -0.00008 0.00012 -0.00010 0.00003 -0.00005 0.00000 -0.00000 -0.00002 -0.00004 0.00006 0.00003 0.00035 0.00037 0.00038 0.00040 -0.00050 -0.00062 -0.00052 -0.00064 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00000 -0.00002 0.00002 0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 0.00066 -0.00051 -0.00056 -0.00061 2.07816 2.06630 2.06550 2.54125 2.81937 2.81776 2.65349 2.65252 2.63337 2.06487 2.63525 2.06538 2.63789 2.06498 2.63608 2.06493 2.06473 2.49985 2.77043 2.09156 2.08248 2.08249 2.04463 2.12189 2.11665 2.12526 2.12514 2.03275 2.11631 2.10193 2.06494 2.10880 2.08797 2.08627 2.10959 2.08814 2.08533 2.09895 2.08832 2.09587 2.09794 2.08866 2.09658 2.08602 2.09838 2.09877 2.02319 2.07630 2.18320 2.47651 1.93178 1.93919 1.94350 1.88373 1.88679 1.87647 -0.05254 3.08015 3.08365 -0.06685 -0.58687 2.55075 2.56317 -0.58239 2.52477 -0.65100 -0.62528 2.48214 3.12167 -0.03797 -0.01604 3.10751 -3.12058 0.00405 0.01716 -3.14139 0.00604 3.13710 -3.11752 0.01354 -0.00828 3.13212 -3.13294 0.00746 0.00324 3.13812 -3.12777 0.00710 -0.00213 -3.13701 3.14066 0.00579 3.06090 -0.04556 -0.33196 1.76065 -2.43127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001077 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.231143e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 19 19 19 17 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 1.0997 1.0934 1.093 1.3448 1.492 1.4911 1.4042 1.4037 1.3935 1.0927 1.3945 1.093 1.3959 1.0927 1.395 1.0927 1.0926 1.3229 1.466 1.1068 1.102 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 18 20 20 21 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 19 19 19 19 19 19 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 20 21 22 21 22 22 117.1491 121.5739 121.2763 121.7643 121.7661 116.4677 121.2547 120.4311 118.3138 120.8247 119.6314 119.5358 120.8701 119.6414 119.4815 120.2607 119.652 120.0845 120.2032 119.6716 120.1252 119.5203 120.2282 120.2504 115.9192 118.9588 125.094 141.8977 110.6765 111.1131 111.3524 107.9323 108.1049 107.514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 17 17 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 18 18 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 19 19 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 19 20 21 -3.0097 176.4817 176.6767 -3.8319 -33.6457 146.1259 146.8374 -33.3911 144.6873 -37.2639 -35.7958 142.2531 178.8579 -2.1751 -0.9184 178.0486 -178.7948 0.2344 0.9834 -179.9874 0.3449 179.7418 -178.623 0.7738 -0.4748 179.4566 -179.5056 0.4259 0.1862 179.8016 -179.208 0.4074 -0.122 -179.7373 179.9469 0.3316 175.346 -2.6483 -18.9906 100.9101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 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 -0.0122058478 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 3.363340 0.000000 4.291215 1.093439 0.000000 3.685843 1.093017 1.865745 0.000000 2.205938 1.344777 2.131634 2.128219 0.000000 2.751613 2.479259 2.724219 3.482093 1.491951 0.000000 3.931559 3.006442 2.777314 4.068471 2.524175 1.404158 0.000000 2.893474 3.680055 4.002228 4.596659 2.513478 1.403652 2.410715 0.000000 4.904864 4.370979 4.050252 5.446467 3.804746 2.432874 1.393524 2.784314 0.000000 4.368269 2.764486 2.319334 3.734880 2.738242 2.163974 1.092682 3.404114 2.153399 0.000000 4.121335 4.859930 4.971551 5.852556 3.798841 2.433839 2.785514 1.394512 2.411095 3.877970 0.000000 2.552427 3.957153 4.489630 4.700904 2.720762 2.163851 3.404716 1.092953 3.877217 4.312447 2.153926 0.000000 4.988546 5.143671 4.995977 6.212005 4.308312 2.816490 2.418886 2.418217 1.395908 3.405274 1.394953 3.404617 0.000000 5.863728 5.048822 4.557724 6.099287 4.677558 3.418735 2.154692 3.876987 1.092738 2.472826 3.403672 4.969912 2.161456 0.000000 4.666197 5.790957 5.966117 6.736349 4.668246 3.419511 3.878210 2.155769 3.404106 4.970662 1.092714 2.473336 2.161011 4.310262 0.000000 5.989465 6.213462 6.002810 7.288746 5.400908 3.909098 3.409637 3.409473 2.162877 4.306536 2.162255 4.306430 1.092607 2.493749 2.493817 0.000000 1.099718 2.478500 3.483493 2.718732 1.491072 2.536178 3.772081 2.961618 4.919025 4.090132 4.330219 2.648482 5.150149 5.868085 4.970735 6.212093 0.000000 2.090000 3.044349 4.104941 2.858470 2.498261 3.707802 4.962485 4.021247 6.135360 5.210693 5.403592 3.470905 6.325059 7.089008 5.929292 7.380096 1.322864 0.000000 3.540250 3.395475 4.341264 2.899035 3.348992 4.652275 5.832498 5.037656 7.050532 5.969674 6.409432 4.486930 7.302465 7.966115 6.928286 8.360056 2.636568 1.466045 0.000000 3.961220 2.952277 3.718236 2.562832 3.140894 4.364888 5.448756 4.829859 6.647434 5.560177 6.151009 4.407820 6.952511 7.523225 6.722212 7.998267 2.921896 2.126078 1.106816 0.000000 4.104877 3.669898 4.598667 2.878889 3.891256 5.320444 6.380433 5.887916 7.680014 6.347808 7.276953 5.427151 8.074749 8.526640 7.867605 9.153534 3.236336 2.127810 1.101996 1.786201 0.000000 4.131965 4.426047 5.340689 3.987857 4.247309 5.416146 6.679237 5.565922 7.815408 6.921851 6.888965 4.843593 7.911387 8.780865 7.260311 8.931196 3.383415 2.130773 1.102008 1.788165 1.777565 0.000000 2.8820014 0.6028293 0.5235188 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= 220 220 220 220 220 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.244133285293 -425.244133285 1 0.7678 4.202561304910e+02 -2.033281246689e+03 6.627431188166e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7527100042 LenY= 7527051201 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. 0.7678 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=984633748. 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= 21945 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.90D-14 1.45D-09 XBig12= 1.36D+02 3.59D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.90D-14 1.45D-09 XBig12= 8.24D+00 3.90D-01. 66 vectors produced by pass 2 Test12= 1.90D-14 1.45D-09 XBig12= 2.13D-01 6.10D-02. 66 vectors produced by pass 3 Test12= 1.90D-14 1.45D-09 XBig12= 3.04D-03 7.69D-03. 66 vectors produced by pass 4 Test12= 1.90D-14 1.45D-09 XBig12= 3.20D-05 7.72D-04. 66 vectors produced by pass 5 Test12= 1.90D-14 1.45D-09 XBig12= 4.16D-07 9.40D-05. 66 vectors produced by pass 6 Test12= 1.90D-14 1.45D-09 XBig12= 5.15D-09 6.90D-06. 40 vectors produced by pass 7 Test12= 1.90D-14 1.45D-09 XBig12= 4.15D-11 6.19D-07. 3 vectors produced by pass 8 Test12= 1.90D-14 1.45D-09 XBig12= 3.37D-13 5.19D-08. 3 vectors produced by pass 9 Test12= 1.90D-14 1.45D-09 XBig12= 2.92D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.681 5.820 189.740 46.344 -43.060 145.950 127.982 6.879 143.183 30.134 -25.294 113.647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C H H C C C C C H C H C H H H C C 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 0.01992 -0.01338 0.00091 0.00096 0.09193 -0.00058 0.00360 0.00018 0.00007 -0.00005 -0.00060 0.00001 0.00052 0.00007 0.00002 -0.00006 -0.01353 0.41102 0.01024 0.02281 0.00233 0.01164 89.01807 -15.03775 4.07307 4.29990 103.34781 -0.64913 4.04349 0.20007 0.07597 -0.21720 -0.67837 0.05855 0.58004 0.31811 0.08380 -0.26173 -15.21468 462.06193 11.51492 101.96526 10.43212 52.01851 31.76386 -5.36584 1.45337 1.53431 36.87707 -0.23163 1.44282 0.07139 0.02711 -0.07750 -0.24206 0.02089 0.20697 0.11351 0.02990 -0.09339 -5.42898 164.87519 4.10881 36.38374 3.72244 18.56150 29.69323 -5.01605 1.35863 1.43429 34.47312 -0.21653 1.34876 0.06674 0.02534 -0.07245 -0.22628 0.01953 0.19348 0.10611 0.02795 -0.08730 -5.07507 154.12727 3.84096 34.01195 3.47978 17.35151 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.008099 0.028900 0.000153 0.007320 0.063416 -0.001486 0.001815 -0.001194 0.000324 0.001177 -0.000219 -0.000907 0.000221 0.000232 -0.000299 -0.000082 0.061432 0.888310 -0.007136 0.004876 -0.009032 -0.010923 -0.006922 0.008426 0.000782 -0.002225 -0.047853 0.002445 -0.003999 -0.000075 0.001061 -0.000913 0.001369 0.002697 -0.001622 -0.000172 0.000643 0.000145 -0.116589 -0.371147 -0.021884 -0.008354 0.009074 -0.013117 0.015021 -0.037326 -0.000935 -0.005095 -0.015563 -0.000959 0.002185 0.001269 -0.001385 -0.000264 -0.001150 -0.001790 0.001401 -0.000060 -0.000344 -0.000063 0.055157 -0.517163 0.029020 0.003478 -0.000041 0.024040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.004113 0.007315 0.001758 0.008727 -0.011490 -0.002997 -0.001617 -0.001795 -0.000823 0.000321 -0.000642 -0.002395 -0.001271 -0.000313 -0.000691 -0.000572 -0.008272 0.154726 0.021510 -0.001640 0.002314 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-0.1460175 0.015309 -0.0337906 -0.059783 0.1584807 -0.1247014 0.0462045 -0.1747436 0.1190323 -0.0873747 0.0571745 0.0299299 0.0633912 -0.0336346 0.0721523 0.0069996 0.0673274 -0.1792466 -0.0235714 0.0484458 0.0677477 0.0262539 -0.1812213 0.0528206 0.1026539 0.0268167 -0.1017716 -0.0064026 0.0232379 0.1111257 0.028458 -0.0868924 0.0040542 0.1147011 -0.0047477 -0.060546 0.1092276 -0.0536927 -0.0253521 -0.0779888 -0.0448692 -0.0268809 -0.0205815 -0.0150176 0.1478704 -0.0793777 0.0754679 0.0419796 0.0601272 0.0773886 -0.0013667 0.0492303 0.0312349 -0.1426626 0.0093862 -0.0194309 -0.1112944 -0.0201707 0.141518 -0.0152629 -0.1202199 -0.0094903 0.0730658 -0.0923951 -0.0077647 0.0423724 -0.0291069 -0.0498188 -0.0218412 0.051664 -0.0238713 -0.1166387 -0.0074373 -0.0061121 -0.126611 -0.0237713 0.1037721 -0.0055857 -0.1238298 -0.0042828 0.0619896 0.09174 -0.085024 -0.0317911 -0.078358 -0.0703294 -0.0034563 -0.0305729 -0.0162315 0.1354726 0.0966859 0.0635232 -0.0618131 0.0628711 -0.0236214 0.0870282 -0.0610769 0.0877382 0.0935619 -0.0226124 0.075162 -0.1292963 0.1618952 -0.3142738 0.0890274 -0.2629689 0.0176974 -0.2231375 -0.3518028 0.0331999 -0.0686964 -0.1741097 -0.1112534 -0.310977 0.2672449 -0.2788288 0.4622166 0.0271569 -0.0772496 0.1016537 0.1103651 0.0250098 0.1526356 -0.060746 0.1126411 -0.1566858 -0.0368076 0.0270791 0.0898341 0.030489 0.0941964 0.0283047 0.0104951 0.046416 0.0132271 0.1482959 0.0229052 0.0442599 0.0456771 -0.0551263 0.052897 -0.058741 0.011955 0.0009309 0.0588191 -0.0536387 -0.0717389 -0.0543974 0.091445 -0.0407008 -0.1084938 0.003328 -0.0351775 163.6808002|5.8201808|189.7403796|46.3440848|-43.0604178|145.9499961 -0.000001482 0.000000357 -0.000003015 0.000008398 -0.000006150 -0.000006417 0.000002633 -0.000003728 -0.000002797 0.000004189 -0.000001350 -0.000003931 -0.000010796 0.000005998 -0.000001252 0.000005824 -0.000003268 0.000008039 -0.000002609 0.000003723 -0.000001987 -0.000002915 0.000003875 -0.000001587 -0.000001007 -0.000001782 0.000001881 0.000002412 0.000000603 -0.000003561 -0.000002133 0.000000614 0.000005991 -0.000003629 0.000001759 0.000003914 -0.000003125 0.000001688 0.000003438 -0.000000506 0.000000744 0.000000686 -0.000005482 0.000001918 0.000006183 -0.000004070 0.000001292 0.000004868 0.000010878 -0.000009187 -0.000004444 0.000007137 0.000016441 0.000007094 -0.000013993 0.000003869 -0.000007768 0.000006535 -0.000010580 0.000002550 0.000001979 -0.000004797 -0.000007517 0.000001761 -0.000002040 -0.000000367 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2413,-.6811,-1.1825;-5.0811,-2.1162,-.0924;-6.1704,-2.0872,-.1825;-4.6432,-2.9984,.3816;-4.3097,-1.1141,-.5497;-4.8899,.0607,-1.2633;-6.0185,-.0723,-2.088;-4.3168,1.334,-1.1193;-6.5671,1.0352,-2.7316;-6.4626,-1.0589,-2.2408;-4.8664,2.4428,-1.7622;-3.4377,1.4623,-.4828;-5.9945,2.298,-2.5698;-7.4432,.9091,-3.3724;-4.4096,3.4265,-1.6293;-6.4232,3.1655,-3.0773;-2.8307,-1.1128,-.3605;-2.2014,-1.5507,.7175;-2.4484,-2.1055,2.0519;-3.4832,-1.8893,2.3797;-2.3118,-3.199,2.0587;-1.7571,-1.6803,2.7974; Gaussian 16 4-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C11H11)] UwB97XD def2TZVPP SP #pwB97xD/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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2413,-.6811,-1.1825;-5.0811,-2.1162,-.0924;-6.1704,-2.0872,-.1825;-4.6432,-2.9984,.3816;-4.3097,-1.1141,-.5497;-4.8899,.0607,-1.2633;-6.0185,-.0723,-2.088;-4.3168,1.334,-1.1193;-6.5671,1.0352,-2.7316;-6.4626,-1.0589,-2.2408;-4.8664,2.4428,-1.7622;-3.4377,1.4623,-.4828;-5.9945,2.298,-2.5698;-7.4432,.9091,-3.3724;-4.4096,3.4265,-1.6294;-6.4232,3.1655,-3.0773;-2.8307,-1.1128,-.3605;-2.2014,-1.5507,.7175;-2.4484,-2.1055,2.0519;-3.4832,-1.8893,2.3797;-2.3118,-3.199,2.0587;-1.7571,-1.6803,2.7974; chk=alk_rad.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 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 525.0533405177 22 22 22 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 -0.0122058478 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.363340 0.000000 4.291215 1.093439 0.000000 3.685843 1.093017 1.865745 0.000000 2.205938 1.344777 2.131634 2.128219 0.000000 2.751613 2.479259 2.724219 3.482093 1.491951 0.000000 3.931559 3.006442 2.777314 4.068471 2.524175 1.404158 0.000000 2.893474 3.680055 4.002228 4.596659 2.513478 1.403652 2.410715 0.000000 4.904864 4.370979 4.050252 5.446467 3.804746 2.432874 1.393524 2.784314 0.000000 4.368269 2.764486 2.319334 3.734880 2.738242 2.163974 1.092682 3.404114 2.153399 0.000000 4.121335 4.859930 4.971551 5.852556 3.798841 2.433839 2.785514 1.394512 2.411095 3.877970 0.000000 2.552427 3.957153 4.489630 4.700904 2.720762 2.163851 3.404716 1.092953 3.877217 4.312447 2.153926 0.000000 4.988546 5.143671 4.995977 6.212005 4.308312 2.816490 2.418886 2.418217 1.395908 3.405274 1.394953 3.404617 0.000000 5.863728 5.048822 4.557724 6.099287 4.677558 3.418735 2.154692 3.876987 1.092738 2.472826 3.403672 4.969912 2.161456 0.000000 4.666197 5.790957 5.966117 6.736349 4.668246 3.419511 3.878210 2.155769 3.404106 4.970662 1.092714 2.473336 2.161011 4.310262 0.000000 5.989465 6.213462 6.002810 7.288746 5.400908 3.909098 3.409637 3.409473 2.162877 4.306536 2.162255 4.306430 1.092607 2.493749 2.493817 0.000000 1.099718 2.478500 3.483493 2.718732 1.491072 2.536178 3.772081 2.961618 4.919025 4.090132 4.330219 2.648482 5.150149 5.868085 4.970735 6.212093 0.000000 2.090000 3.044349 4.104941 2.858470 2.498261 3.707802 4.962485 4.021247 6.135360 5.210693 5.403592 3.470905 6.325059 7.089008 5.929292 7.380096 1.322864 0.000000 3.540250 3.395475 4.341264 2.899035 3.348992 4.652275 5.832498 5.037656 7.050532 5.969674 6.409432 4.486930 7.302465 7.966115 6.928286 8.360056 2.636568 1.466045 0.000000 3.961220 2.952277 3.718236 2.562832 3.140894 4.364888 5.448756 4.829859 6.647434 5.560177 6.151009 4.407820 6.952511 7.523225 6.722212 7.998267 2.921896 2.126078 1.106816 0.000000 4.104877 3.669898 4.598667 2.878889 3.891256 5.320444 6.380433 5.887916 7.680014 6.347808 7.276953 5.427151 8.074749 8.526640 7.867605 9.153534 3.236336 2.127810 1.101996 1.786201 0.000000 4.131965 4.426047 5.340689 3.987857 4.247309 5.416146 6.679237 5.565922 7.815408 6.921851 6.888965 4.843593 7.911387 8.780865 7.260311 8.931196 3.383415 2.130773 1.102008 1.788165 1.777565 0.000000 C11H11(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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:1.2943,-1.0519,1.6496;1.3459,1.7144,-.2627;.708,2.4384,-.7771;2.3969,1.9827,-.1282;.86,.5458,.1918;-.5869,.1998,.0793;-1.5814,1.1865,.1741;-.9858,-1.1296,-.1302;-2.9291,.8568,.044;-1.2969,2.2234,.3689;-2.3343,-1.4597,-.2617;-.2297,-1.9151,-.2071;-3.3112,-.4676,-.1763;-3.6874,1.6394,.1253;-2.6223,-2.4997,-.4331;-4.3682,-.726,-.275;1.7407,-.4774,.8249;2.9766,-.757,.4451;3.9807,-.406,-.5638;3.5042,.0781,-1.4376;4.7276,.293,-.1541;4.5213,-1.2981,-.9192; 2.8820014 0.6028293 0.5235188 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= 557 557 557 557 557 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.491192262444 -425.541382946678 -0.050190684234 -425.696561034859 -0.155178088181 -425.696941589005 -0.000380554147 -425.696957424278 -0.000015835272 -425.696958526749 -0.000001102472 -425.696958922753 -0.000000396003 -425.696959113657 -0.000000190904 -425.696959232206 -0.000000118549 -425.696959290445 -0.000000058239 -425.696959310441 -0.000000019996 -425.696959313353 -0.000000002912 -425.696959314608 -0.000000001255 -425.696959315369 -0.000000000762 -425.696959315533 -0.000000000164 -425.696959315588 -0.000000000055 -425.696959316 16 0.7662 4.231500996083e+02 -2.037086191564e+03 6.632012685040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526558996 LenY= 7526243714 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. 0.7662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C H H C C C C C H C H C H H H C C 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 0.02069 -0.00667 0.00094 0.00090 0.06955 0.00055 0.00269 -0.00019 0.00032 -0.00004 -0.00031 0.00001 0.00009 0.00008 0.00001 -0.00006 0.00466 0.24062 0.01285 0.02509 0.00226 0.01228 92.49694 -7.49499 4.19890 4.01972 78.18257 0.61588 3.02798 -0.20806 0.36112 -0.19372 -0.34318 0.06029 0.10382 0.36552 0.06439 -0.24679 5.24248 270.50622 14.44174 112.12999 10.11774 54.88432 33.00521 -2.67440 1.49827 1.43434 27.89749 0.21976 1.08046 -0.07424 0.12886 -0.06912 -0.12245 0.02151 0.03705 0.13043 0.02298 -0.08806 1.87065 96.52334 5.15317 40.01077 3.61026 19.58409 30.85366 -2.50006 1.40060 1.34084 26.07890 0.20544 1.01003 -0.06940 0.12046 -0.06462 -0.11447 0.02011 0.03463 0.12192 0.02148 -0.08232 1.74870 90.23116 4.81725 37.40254 3.37492 18.30744 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.017830 0.020432 0.000397 -0.006986 0.000086 0.012233 0.001203 0.001263 0.002695 0.000334 0.002450 0.003658 -0.000751 0.000706 0.001169 0.000900 0.093184 -0.348260 -0.017261 -0.002579 0.007698 0.004539 -0.011743 0.017977 0.002033 0.011005 0.002009 -0.002961 -0.002742 -0.003183 -0.000001 0.000707 0.000060 -0.001602 -0.002325 -0.000234 -0.000533 -0.000568 -0.051933 0.325442 -0.007100 -0.007178 -0.001354 -0.009872 -0.006087 -0.038408 -0.002430 -0.004018 -0.002096 -0.009272 0.001539 0.001920 -0.002694 -0.001040 -0.002510 -0.002056 0.003076 -0.000472 -0.000636 -0.000333 -0.041251 0.022819 0.024361 0.009757 -0.006344 0.005333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.001434 0.002613 0.000357 -0.003658 -0.061305 0.000984 -0.002969 0.001873 -0.000258 -0.001565 0.000278 0.001925 0.000045 -0.000350 0.000448 0.000108 -0.069641 -0.368398 0.018049 0.001358 0.014067 -0.007376 -0.013945 0.012989 -0.000583 0.000222 0.027703 -0.000808 -0.000739 -0.000308 0.000907 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3.09386 3.09880 3.10442 3.11048 3.13456 3.13815 3.14442 3.16067 3.16369 3.17399 3.19148 3.19942 3.21349 3.22877 3.23878 3.24844 3.25237 3.26496 3.26994 3.28747 3.29763 3.30786 3.31304 3.31616 3.33798 3.34831 3.36208 3.38126 3.38757 3.39105 3.40478 3.41228 3.42674 3.43223 3.45398 3.45885 3.46061 3.47635 3.47982 3.48903 3.49074 3.51477 3.52822 3.54358 3.54588 3.55633 3.56312 3.56912 3.58678 3.59610 3.59929 3.62158 3.63035 3.63930 3.65517 3.66480 3.70100 3.70258 3.70946 3.72743 3.73307 3.76162 3.77087 3.78691 3.79387 3.80043 3.81790 3.84377 3.85134 3.85711 3.86872 3.87070 3.88034 3.88820 3.89134 3.91083 3.92483 3.92993 3.93897 3.95069 3.95784 3.97306 4.00172 4.00437 4.01757 4.03405 4.04314 4.05343 4.06033 4.08407 4.09323 4.11896 4.13154 4.15160 4.15645 4.17527 4.17861 4.18337 4.20168 4.20901 4.22529 4.23774 4.23966 4.25955 4.27312 4.28807 4.29862 4.30250 4.32730 4.33056 4.34510 4.34695 4.36729 4.37714 4.39095 4.40273 4.40709 4.41818 4.42336 4.42795 4.48076 4.48621 4.50811 4.51211 4.55201 4.55720 4.58176 4.60809 4.63749 4.66479 4.68393 4.72000 4.72922 4.74020 4.74085 4.76943 4.79521 4.80483 4.82694 4.83414 4.83869 4.85180 4.87251 4.88942 4.89847 4.92649 4.95640 4.96538 4.97761 5.01099 5.01856 5.02911 5.05591 5.06797 5.08980 5.11231 5.12957 5.14701 5.17773 5.21608 5.24342 5.26167 5.27310 5.32249 5.32588 5.35747 5.37512 5.40455 5.41157 5.42058 5.44365 5.45778 5.48924 5.50089 5.51694 5.52908 5.53527 5.60387 5.67385 5.69001 5.69954 5.72195 5.74024 5.78669 5.80406 5.86852 5.95227 6.07140 6.13692 6.26574 6.27621 6.76497 22.65845 22.77120 23.02107 23.18026 23.28134 23.28979 23.34544 23.36248 23.59015 23.67595 24.15596 2-A. 0.3590 0.4734 -1.0251 1.1848 -53.1944 -60.1900 -70.1542 1.4664 -3.5198 0.3634 7.9851 0.9896 -8.9747 1.4664 -3.5198 0.3634 6.2963 3.3592 -1.5048 -10.3320 4.9362 -17.9806 5.1305 -1.2820 -4.8828 -0.7652 -2022.0430 -478.7293 -159.2389 17.5542 -48.6522 12.0852 3.6808 -13.1854 -3.4371 -443.6421 -453.1259 -116.9762 24.0775 -6.2502 -2.3322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 FUNES 2024-11-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-425.6969593 S2=0.766243 S2-1=0. S2A=0.750119 RMSD=5.378e-09 Dipole=-0.2648129,-0.0951927,0.3716187 Quadrupole=-2.3239539,2.0557397,0.2682142,0.836101,4.5414776,-4.6999934 PG=C01 [X(C11H11)] 0 -2.2413484173 -0.6810773519 -1.1825342792 0 -5.0810603829 -2.1162388288 -0.0923949625 0 -6.1703902003 -2.0871937057 -0.1825362055 0 -4.6431738966 -2.9984230633 0.3816222008 0 -4.309721704 -1.1140586494 -0.5496654069 0 -4.8898500228 0.0607452131 -1.2632520819 0 -6.018485274 -0.0723068386 -2.0879572356 0 -4.3168370763 1.3340022067 -1.1193330317 0 -6.5671381808 1.0352395085 -2.7315637053 0 -6.4626143233 -1.0588862524 -2.2408117409 0 -4.8664054717 2.44278156 -1.7621767362 0 -3.4376777075 1.4622987158 -0.4828071934 0 -5.9945149961 2.2979758364 -2.5698247299 0 -7.4431975476 0.9090634065 -3.3724040965 0 -4.4096261083 3.4265159523 -1.6293498899 0 -6.4231963495 3.1654505607 -3.0772799462 0 -2.8306934311 -1.1127894398 -0.3605384996 0 -2.2014409906 -1.5506831608 0.7175429678 0 -2.4483601574 -2.1054770336 2.0519051691 0 -3.4831780535 -1.8892568996 2.379687836 0 -2.3117937114 -3.1989568825 2.0586592903 0 -1.7570929971 -1.6803198536 2.7974332772 Gaussian 16 4-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C11H11)] UM06L def2TZVPP SP #p M06L/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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2413,-.6811,-1.1825;-5.0811,-2.1162,-.0924;-6.1704,-2.0872,-.1825;-4.6432,-2.9984,.3816;-4.3097,-1.1141,-.5497;-4.8899,.0607,-1.2633;-6.0185,-.0723,-2.088;-4.3168,1.334,-1.1193;-6.5671,1.0352,-2.7316;-6.4626,-1.0589,-2.2408;-4.8664,2.4428,-1.7622;-3.4377,1.4623,-.4828;-5.9945,2.298,-2.5698;-7.4432,.9091,-3.3724;-4.4096,3.4265,-1.6294;-6.4232,3.1655,-3.0773;-2.8307,-1.1128,-.3605;-2.2014,-1.5507,.7175;-2.4484,-2.1055,2.0519;-3.4832,-1.8893,2.3797;-2.3118,-3.199,2.0587;-1.7571,-1.6803,2.7974; chk=alk_rad.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 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 525.0533405177 22 22 22 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 3.363340 0.000000 4.291215 1.093439 0.000000 3.685843 1.093017 1.865745 0.000000 2.205938 1.344777 2.131634 2.128219 0.000000 2.751613 2.479259 2.724219 3.482093 1.491951 0.000000 3.931559 3.006442 2.777314 4.068471 2.524175 1.404158 0.000000 2.893474 3.680055 4.002228 4.596659 2.513478 1.403652 2.410715 0.000000 4.904864 4.370979 4.050252 5.446467 3.804746 2.432874 1.393524 2.784314 0.000000 4.368269 2.764486 2.319334 3.734880 2.738242 2.163974 1.092682 3.404114 2.153399 0.000000 4.121335 4.859930 4.971551 5.852556 3.798841 2.433839 2.785514 1.394512 2.411095 3.877970 0.000000 2.552427 3.957153 4.489630 4.700904 2.720762 2.163851 3.404716 1.092953 3.877217 4.312447 2.153926 0.000000 4.988546 5.143671 4.995977 6.212005 4.308312 2.816490 2.418886 2.418217 1.395908 3.405274 1.394953 3.404617 0.000000 5.863728 5.048822 4.557724 6.099287 4.677558 3.418735 2.154692 3.876987 1.092738 2.472826 3.403672 4.969912 2.161456 0.000000 4.666197 5.790957 5.966117 6.736349 4.668246 3.419511 3.878210 2.155769 3.404106 4.970662 1.092714 2.473336 2.161011 4.310262 0.000000 5.989465 6.213462 6.002810 7.288746 5.400908 3.909098 3.409637 3.409473 2.162877 4.306536 2.162255 4.306430 1.092607 2.493749 2.493817 0.000000 1.099718 2.478500 3.483493 2.718732 1.491072 2.536178 3.772081 2.961618 4.919025 4.090132 4.330219 2.648482 5.150149 5.868085 4.970735 6.212093 0.000000 2.090000 3.044349 4.104941 2.858470 2.498261 3.707802 4.962485 4.021247 6.135360 5.210693 5.403592 3.470905 6.325059 7.089008 5.929292 7.380096 1.322864 0.000000 3.540250 3.395475 4.341264 2.899035 3.348992 4.652275 5.832498 5.037656 7.050532 5.969674 6.409432 4.486930 7.302465 7.966115 6.928286 8.360056 2.636568 1.466045 0.000000 3.961220 2.952277 3.718236 2.562832 3.140894 4.364888 5.448756 4.829859 6.647434 5.560177 6.151009 4.407820 6.952511 7.523225 6.722212 7.998267 2.921896 2.126078 1.106816 0.000000 4.104877 3.669898 4.598667 2.878889 3.891256 5.320444 6.380433 5.887916 7.680014 6.347808 7.276953 5.427151 8.074749 8.526640 7.867605 9.153534 3.236336 2.127810 1.101996 1.786201 0.000000 4.131965 4.426047 5.340689 3.987857 4.247309 5.416146 6.679237 5.565922 7.815408 6.921851 6.888965 4.843593 7.911387 8.780865 7.260311 8.931196 3.383415 2.130773 1.102008 1.788165 1.777565 0.000000 C11H11(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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:1.2943,-1.0519,1.6496;1.3459,1.7144,-.2627;.708,2.4384,-.7771;2.3969,1.9827,-.1282;.86,.5458,.1918;-.5869,.1998,.0793;-1.5814,1.1865,.1741;-.9858,-1.1296,-.1302;-2.9291,.8568,.044;-1.2969,2.2234,.3689;-2.3343,-1.4597,-.2617;-.2297,-1.9151,-.2071;-3.3112,-.4676,-.1763;-3.6874,1.6394,.1253;-2.6223,-2.4997,-.4331;-4.3682,-.726,-.275;1.7407,-.4774,.8249;2.9766,-.757,.4451;3.9807,-.406,-.5638;3.5042,.0781,-1.4376;4.7276,.293,-.1541;4.5213,-1.2981,-.9192; 2.8820014 0.6028293 0.5235188 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= 557 557 557 557 557 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.770822879494 -425.784570845773 -0.013747966280 -425.785099497880 -0.000528652107 -425.785302945367 -0.000203447486 -425.785377272953 -0.000074327587 -425.785399391447 -0.000022118494 -425.785400525233 -0.000001133785 -425.785401105013 -0.000000579780 -425.785401173635 -0.000000068623 -425.785401214122 -0.000000040487 -425.785401221297 -0.000000007174 -425.785401223285 -0.000000001988 -425.785401223949 -0.000000000664 -425.785401224044 -0.000000000095 -425.785401224089 -0.000000000045 -425.785401224078 0.000000000012 -425.785401224 16 0.7700 4.235542993873e+02 -2.037533470582e+03 6.631436999866e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526558996 LenY= 7526243714 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. 0.7700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C H H C C C C C H C H C H H H C C 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 0.02189 -0.01071 0.00122 0.00115 0.07771 0.00105 0.00323 -0.00017 0.00045 -0.00005 -0.00036 0.00006 0.00035 0.00011 0.00001 -0.00008 -0.01890 0.36130 0.00909 0.02521 0.00220 0.01279 97.85122 -12.04348 5.43140 5.14700 87.35556 1.18110 3.63115 -0.19522 0.50894 -0.24481 -0.40151 0.26383 0.39136 0.49582 0.04420 -0.34025 -21.24494 406.16808 10.22040 112.69240 9.83252 57.16873 34.91575 -4.29741 1.93806 1.83658 31.17064 0.42144 1.29568 -0.06966 0.18160 -0.08735 -0.14327 0.09414 0.13965 0.17692 0.01577 -0.12141 -7.58072 144.93087 3.64689 40.21145 3.50849 20.39922 32.63965 -4.01727 1.81172 1.71686 29.13868 0.39397 1.21122 -0.06512 0.16976 -0.08166 -0.13393 0.08800 0.13055 0.16539 0.01474 -0.11350 -7.08655 135.48309 3.40916 37.59014 3.27977 19.06943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.019598 0.021135 0.000547 -0.007247 0.001096 0.012110 0.001377 0.001374 0.002644 0.000306 0.002302 0.003543 -0.000686 0.000722 0.001143 0.000927 0.089772 -0.360347 -0.012606 -0.003559 0.007849 0.004804 -0.011834 0.018232 0.002031 0.011200 0.000417 -0.003391 -0.002775 -0.003267 -0.000256 0.000746 -0.000159 -0.001574 -0.002307 -0.000233 -0.000509 -0.000579 -0.050872 0.339398 -0.008668 -0.006894 -0.001519 -0.010622 -0.007765 -0.039367 -0.002578 -0.003953 -0.001513 -0.008719 0.001399 0.001893 -0.002388 -0.001052 -0.002144 -0.001969 0.002994 -0.000489 -0.000634 -0.000348 -0.038900 0.020949 0.021274 0.010453 -0.006329 0.005817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002970 0.002381 0.000608 -0.003848 -0.059380 0.001217 -0.002922 0.001632 -0.000183 -0.001531 0.000268 0.001787 0.000070 -0.000379 0.000454 0.000121 -0.070604 -0.363191 0.015693 0.002158 0.013952 -0.006235 -0.012760 0.012740 -0.000753 0.000408 0.028405 -0.001153 -0.001333 -0.000376 0.001051 0.000036 0.000500 0.001606 0.000095 0.000084 0.000311 0.000129 -0.059150 0.402394 -0.033500 -0.002739 -0.005855 -0.017136 0.001957 -0.028158 -0.000995 -0.003729 -0.017136 0.000065 -0.000289 -0.000863 0.000433 0.000135 0.000354 0.000298 -0.000963 0.000009 0.000102 -0.000043 -0.080474 -0.566205 -0.032896 -0.010156 -0.006370 0.005797 0.2595 -0.5473 0.7957 0.2756 0.8316 0.4821 0.9256 -0.0942 -0.3666 -0.0133 -0.0117 0.025 -7.081 -6.234 13.315 -2.527 -2.224 4.751 -2.362 -2.079 4.441 1 H 1 -0.1689 0.3671 0.9147 0.9296 0.3677 0.0241 -0.3275 0.8544 -0.4034 -0.053 0.0224 0.0306 -7.115 3.007 4.108 -2.539 1.073 1.466 -2.373 1.003 1.37 2 C 13 0.1811 0.1731 0.9681 0.9135 -0.3941 -0.1004 0.3642 0.9026 -0.2295 -0.0029 4.0E-4 0.0025 -1.546 0.196 1.35 -0.552 0.07 0.482 -0.516 0.065 0.45 3 H 1 0.9722 0.2132 0.0971 -0.1394 0.1934 0.9712 -0.1882 0.9577 -0.2177 -0.0081 -0.0048 0.0128 -4.295 -2.536 6.832 -1.533 -0.905 2.438 -1.433 -0.846 2.279 4 H 1 0.7256 0.6702 -0.1564 -0.1657 0.3907 0.9055 0.6679 -0.6311 0.3946 -0.0599 -0.0141 0.074 -8.034 -1.893 9.927 -2.867 -0.675 3.542 -2.68 -0.631 3.311 5 C 13 0.0565 -0.0247 0.9981 -0.0756 0.9967 0.029 0.9955 0.0771 -0.0544 -0.0088 -0.0035 0.0123 -1.179 -0.467 1.646 -0.421 -0.167 0.587 -0.393 -0.156 0.549 6 C 13 0.4727 0.8681 0.1516 0.3568 -0.3458 0.8678 0.8058 -0.3561 -0.4732 -0.0044 0.001 0.0035 -0.593 0.13 0.463 -0.211 0.046 0.165 -0.198 0.043 0.154 7 C 13 -0.2867 0.95 0.1234 0.7262 0.1315 0.6748 -0.6249 -0.2831 0.7276 -0.0039 0.0013 0.0026 -0.52 0.177 0.342 -0.185 0.063 0.122 -0.173 0.059 0.114 8 C 13 -0.1963 -0.1862 0.9627 -0.0067 0.982 0.1886 0.9805 -0.0306 0.194 -0.0027 -2.0E-4 0.0029 -0.36 -0.023 0.383 -0.129 -0.008 0.137 -0.12 -0.008 0.128 9 C 13 -0.4833 -0.4431 0.755 0.582 0.4816 0.6552 -0.654 0.7561 0.0251 -0.0012 -9.0E-4 0.0021 -0.616 -0.491 1.107 -0.22 -0.175 0.395 -0.205 -0.164 0.369 10 H 1 -0.0989 -0.1539 0.9831 -0.1361 0.9808 0.1398 0.9857 0.12 0.1179 -0.0022 -1.0E-4 0.0024 -0.302 -0.02 0.321 -0.108 -0.007 0.115 -0.101 -0.007 0.107 11 C 13 -0.3452 0.4013 0.8484 -0.1437 0.8707 -0.4703 0.9275 0.2843 0.2429 -0.0025 -0.002 0.0045 -1.324 -1.083 2.407 -0.472 -0.386 0.859 -0.442 -0.361 0.803 12 H 1 -0.0476 0.9836 0.1739 0.9986 0.0506 -0.0125 0.0211 -0.1731 0.9847 -0.0025 -7.0E-4 0.0032 -0.333 -0.092 0.425 -0.119 -0.033 0.152 -0.111 -0.031 0.142 13 C 13 -0.134 -0.2201 0.9662 0.3036 0.919 0.2514 0.9433 -0.327 0.0563 -5.0E-4 -4.0E-4 9.0E-4 -0.268 -0.19 0.458 -0.096 -0.068 0.163 -0.089 -0.063 0.153 14 H 1 -0.0808 -0.3204 0.9438 -0.2862 0.9145 0.286 0.9548 0.247 0.1656 -7.0E-4 -6.0E-4 0.0013 -0.371 -0.33 0.701 -0.132 -0.118 0.25 -0.124 -0.11 0.234 15 H 1 -0.0952 0.9721 0.2144 -0.0773 -0.222 0.972 0.9924 0.076 0.0963 -6.0E-4 -3.0E-4 9.0E-4 -0.32 -0.186 0.506 -0.114 -0.066 0.181 -0.107 -0.062 0.169 16 H 1 0.3463 0.6931 0.6322 -0.0439 -0.6611 0.749 0.9371 -0.2871 -0.1985 -0.1595 0.0356 0.1239 -21.408 4.778 16.631 -7.639 1.705 5.934 -7.141 1.594 5.547 17 C 13 0.8487 0.0093 -0.5287 0.3772 0.6901 0.6176 -0.3706 0.7237 -0.5822 -0.615 -0.3659 0.9809 -82.529 -49.101 131.629 -29.448 -17.52 46.969 -27.529 -16.378 43.907 18 C 13 0.6751 0.3855 0.6289 -0.5862 0.798 0.14 -0.4479 -0.4632 0.7647 -0.0349 -0.026 0.0608 -4.677 -3.485 8.161 -1.669 -1.243 2.912 -1.56 -1.162 2.722 19 C 13 -0.1053 0.9086 0.4042 0.9792 0.0239 0.2014 -0.1733 -0.417 0.8922 -0.0117 -0.0041 0.0157 -6.222 -2.172 8.394 -2.22 -0.775 2.995 -2.076 -0.724 2.8 20 H 1 -0.4266 0.7976 0.4265 0.4835 -0.1974 0.8528 0.7644 0.57 -0.3014 -0.0124 -0.0082 0.0206 -6.609 -4.362 10.97 -2.358 -1.556 3.914 -2.204 -1.455 3.659 21 H 1 PT1317.500S Mon Nov 4 14:31:20 2024 -10.06922 -10.06880 -10.06239 -10.05472 -10.05072 -10.05063 -10.05018 -10.05002 -10.04987 -10.04978 -10.03874 -0.82385 -0.78129 -0.73668 -0.70892 -0.69018 -0.65582 -0.58414 -0.56461 -0.52964 -0.48020 -0.46408 -0.43232 -0.41725 -0.40479 -0.39699 -0.38558 -0.38195 -0.37861 -0.35049 -0.34432 -0.33812 -0.30732 -0.30338 -0.28161 -0.23857 -0.23447 -0.20578 -0.18496 -0.06161 -0.03391 -0.02434 0.04287 0.06314 0.07317 0.09648 0.09765 0.11241 0.11903 0.12146 0.12293 0.13172 0.13806 0.14618 0.15020 0.15538 0.17088 0.18526 0.19792 0.21527 0.22493 0.22907 0.23448 0.23686 0.24018 0.24880 0.25339 0.25681 0.26631 0.27391 0.28001 0.28330 0.29231 0.30113 0.31654 0.31960 0.32264 0.32790 0.33693 0.34857 0.35502 0.35843 0.36752 0.37704 0.38117 0.38399 0.39260 0.40352 0.40513 0.40898 0.41465 0.42058 0.42795 0.43733 0.44170 0.44990 0.45033 0.46368 0.46987 0.47513 0.48287 0.49452 0.49771 0.50576 0.51160 0.54544 0.55086 0.55809 0.56945 0.58264 0.60212 0.60291 0.60461 0.62138 0.62950 0.64053 0.65862 0.66827 0.67276 0.67694 0.68021 0.68893 0.71951 0.73107 0.73947 0.75453 0.75932 0.78525 0.79636 0.82465 0.82513 0.82870 0.84969 0.86442 0.87971 0.88532 0.90186 0.91573 0.91754 0.92542 0.92919 0.94764 0.95634 0.96475 0.97089 0.98028 0.98387 0.98986 1.00112 1.01557 1.02202 1.03503 1.05701 1.06957 1.07493 1.08313 1.10164 1.10361 1.12004 1.14081 1.14341 1.15530 1.16727 1.17580 1.19286 1.19811 1.21169 1.22609 1.23805 1.24345 1.25899 1.26440 1.27914 1.29205 1.30297 1.31159 1.31652 1.32152 1.33559 1.34759 1.35179 1.36611 1.37508 1.38849 1.39619 1.40859 1.42214 1.42608 1.42845 1.44571 1.44708 1.46219 1.46947 1.47525 1.48326 1.49576 1.51015 1.51872 1.55166 1.55749 1.56709 1.58024 1.59339 1.61580 1.61768 1.62956 1.64611 1.65237 1.67598 1.68927 1.70487 1.71539 1.73429 1.74993 1.75395 1.76671 1.78316 1.79758 1.83446 1.86464 1.87489 1.89824 1.91921 1.92984 1.95870 1.99778 2.00846 2.03098 2.03883 2.05319 2.08649 2.09461 2.11991 2.13793 2.14229 2.18627 2.19873 2.23634 2.25307 2.28139 2.30353 2.31052 2.35226 2.37350 2.38774 2.39607 2.40475 2.42613 2.43400 2.45277 2.48841 2.51606 2.53056 2.54424 2.55807 2.62429 2.63572 2.65749 2.68055 2.68506 2.69714 2.70922 2.71584 2.74044 2.74472 2.75398 2.77384 2.77611 2.78569 2.79558 2.81507 2.82597 2.83128 2.84010 2.85855 2.86680 2.87388 2.87763 2.89293 2.91792 2.92937 2.93773 2.94283 2.95097 2.97120 2.98137 2.99114 3.00329 3.00529 3.00863 3.02164 3.02821 3.03106 3.04498 3.05261 3.05869 3.06644 3.09044 3.09792 3.10804 3.11683 3.12540 3.14198 3.14471 3.15167 3.18150 3.19109 3.20150 3.21003 3.22091 3.22476 3.24484 3.24760 3.25474 3.26062 3.27730 3.29366 3.30377 3.31042 3.31983 3.35022 3.36127 3.36403 3.39073 3.39662 3.40937 3.41708 3.42525 3.43582 3.44156 3.44973 3.47275 3.47788 3.48341 3.49784 3.51138 3.52203 3.52699 3.53617 3.54737 3.56546 3.57624 3.58188 3.59354 3.60195 3.60621 3.61482 3.62659 3.66144 3.68802 3.69476 3.70388 3.72343 3.74030 3.76290 3.76937 3.79214 3.81058 3.81147 3.83786 3.85951 3.86169 3.87517 3.88195 3.88512 3.89483 3.90703 3.91719 3.92476 3.93121 3.93486 3.95652 3.96656 3.98013 4.00385 4.01679 4.02126 4.03944 4.04304 4.06152 4.06649 4.09510 4.09874 4.13052 4.13545 4.17078 4.17970 4.19919 4.20148 4.21058 4.22194 4.23107 4.23974 4.25716 4.26304 4.28029 4.29409 4.30807 4.32295 4.33712 4.35507 4.36197 4.37505 4.38106 4.39981 4.40840 4.41976 4.43002 4.43999 4.44637 4.45277 4.46166 4.50880 4.51594 4.52690 4.54017 4.58252 4.58819 4.61893 4.63861 4.68255 4.68514 4.71102 4.73039 4.74038 4.74769 4.77213 4.78515 4.80989 4.82527 4.85651 4.86575 4.87147 4.88205 4.89526 4.91274 4.91987 4.93988 4.96650 4.98713 4.99311 5.00916 5.03374 5.05155 5.06455 5.07200 5.11377 5.13089 5.15263 5.17982 5.19205 5.20324 5.21958 5.24743 5.26022 5.30349 5.31737 5.36239 5.36652 5.37946 5.38419 5.41033 5.42624 5.44741 5.46334 5.48747 5.53894 5.56645 5.57811 5.63142 5.69930 5.73365 5.76359 5.78154 5.80004 5.82106 5.84937 5.92189 6.01023 6.12078 6.19394 6.31504 6.33588 6.84054 22.64742 22.75813 23.01464 23.17473 23.27791 23.28578 23.34050 23.35927 23.58600 23.67504 24.16295 -10.06711 -10.06237 -10.05461 -10.05422 -10.05118 -10.05071 -10.05063 -10.05011 -10.05000 -10.04975 -10.03926 -0.82319 -0.77501 -0.72388 -0.70878 -0.68864 -0.65500 -0.58202 -0.56419 -0.52182 -0.47363 -0.45924 -0.42747 -0.41598 -0.40131 -0.38980 -0.38047 -0.37853 -0.37497 -0.34754 -0.34233 -0.33666 -0.30562 -0.30266 -0.28039 -0.23465 -0.23371 -0.20138 -0.07431 -0.05640 -0.03340 -0.01547 0.04633 0.06294 0.07269 0.09490 0.09667 0.11253 0.11878 0.12086 0.12288 0.13159 0.13849 0.14616 0.14995 0.15601 0.17065 0.18612 0.19972 0.21563 0.22480 0.22889 0.23384 0.23681 0.23987 0.24819 0.25209 0.25644 0.26646 0.27447 0.28043 0.29055 0.29203 0.30208 0.31677 0.31898 0.32375 0.32823 0.33800 0.34827 0.35447 0.35746 0.36510 0.37723 0.38203 0.38441 0.39280 0.40362 0.40517 0.40920 0.41504 0.42161 0.42750 0.43774 0.44642 0.44874 0.45141 0.46387 0.47168 0.47545 0.48316 0.49642 0.49991 0.50816 0.51162 0.54566 0.55413 0.55951 0.56901 0.58090 0.60279 0.60533 0.60872 0.62353 0.63042 0.64649 0.65833 0.66933 0.67588 0.67940 0.68111 0.68974 0.72050 0.73325 0.74223 0.75794 0.75929 0.78753 0.80170 0.82719 0.82920 0.83345 0.85252 0.86561 0.88241 0.88837 0.90430 0.91832 0.91977 0.92870 0.93124 0.95137 0.95772 0.96722 0.97430 0.98505 0.98681 0.99063 1.00359 1.02243 1.02301 1.04104 1.05941 1.07153 1.07846 1.08525 1.10295 1.10688 1.12220 1.14340 1.14754 1.16082 1.16895 1.18235 1.19702 1.20612 1.21540 1.22875 1.24061 1.24608 1.26095 1.26558 1.28420 1.29569 1.30786 1.31270 1.31785 1.32471 1.33694 1.35154 1.36439 1.36718 1.37751 1.39227 1.40152 1.41354 1.42789 1.42996 1.43521 1.44771 1.45316 1.46788 1.47165 1.47774 1.48538 1.49948 1.51531 1.52230 1.55444 1.56493 1.56863 1.58833 1.59447 1.61824 1.62369 1.63618 1.65111 1.65813 1.68302 1.69448 1.70874 1.71814 1.73613 1.75203 1.75901 1.77342 1.78562 1.80172 1.83537 1.87018 1.87584 1.90170 1.92161 1.93280 1.96301 2.00167 2.00976 2.03257 2.04245 2.05659 2.08856 2.09688 2.12861 2.13939 2.15162 2.18716 2.20380 2.24147 2.25658 2.29442 2.30478 2.31779 2.35368 2.37833 2.38922 2.39852 2.41018 2.42766 2.43840 2.45572 2.49583 2.51831 2.53179 2.54649 2.56783 2.63251 2.65281 2.66349 2.68510 2.69011 2.69905 2.71590 2.71956 2.74572 2.75544 2.76272 2.77621 2.78409 2.79233 2.79978 2.81957 2.83120 2.83824 2.84317 2.86540 2.87498 2.87937 2.88889 2.89873 2.92249 2.93472 2.94702 2.95165 2.96473 2.98022 2.98751 3.00211 3.00618 3.01081 3.01735 3.03033 3.03196 3.03945 3.05491 3.06059 3.06223 3.06886 3.09389 3.10105 3.11301 3.12579 3.13122 3.14707 3.15857 3.16863 3.19012 3.21131 3.21588 3.22372 3.22459 3.23407 3.25566 3.26116 3.26409 3.27035 3.28233 3.29796 3.31205 3.31803 3.32724 3.35673 3.36957 3.37157 3.40025 3.40358 3.41373 3.42624 3.43002 3.44182 3.44651 3.45596 3.47797 3.48281 3.49299 3.50412 3.51579 3.52621 3.53580 3.54706 3.55314 3.56751 3.58465 3.58849 3.59784 3.60867 3.61155 3.62665 3.63155 3.66533 3.69433 3.70300 3.71304 3.72492 3.74662 3.77519 3.77730 3.80055 3.81367 3.81764 3.84206 3.86286 3.86542 3.88504 3.88780 3.88860 3.89596 3.91038 3.91874 3.92873 3.93254 3.93799 3.95852 3.96991 3.98369 4.00875 4.01834 4.02533 4.04534 4.04588 4.06634 4.07360 4.09964 4.10487 4.13561 4.14224 4.17735 4.18739 4.20692 4.20883 4.22366 4.22823 4.23653 4.24554 4.26778 4.26905 4.28538 4.30031 4.31384 4.32727 4.34284 4.36068 4.36300 4.37729 4.38408 4.40767 4.41219 4.42506 4.43428 4.44521 4.45045 4.46047 4.46603 4.52037 4.52888 4.53373 4.54608 4.58645 4.59668 4.63322 4.64374 4.68569 4.69706 4.72519 4.73258 4.74183 4.75454 4.78137 4.79217 4.81389 4.83946 4.86057 4.87461 4.87745 4.89240 4.90146 4.92010 4.93011 4.95262 4.97230 4.99603 5.00280 5.03358 5.04535 5.06500 5.07139 5.08537 5.11551 5.14468 5.16055 5.18675 5.19454 5.20494 5.22872 5.25351 5.26844 5.31085 5.32312 5.36591 5.38017 5.38649 5.39387 5.41450 5.43159 5.45398 5.46731 5.49113 5.54216 5.57453 5.58353 5.64939 5.70641 5.74993 5.76737 5.78805 5.81040 5.82287 5.85108 5.93208 6.02139 6.12233 6.19395 6.31523 6.33843 6.84106 22.64594 22.75429 23.01507 23.17565 23.27841 23.28648 23.34269 23.36005 23.58788 23.67672 24.16312 2-A. 0.4350 0.2877 -0.8949 1.0358 -53.7248 -60.9148 -69.1022 0.9893 -3.0790 0.3816 7.5225 0.3325 -7.8549 0.9893 -3.0790 0.3816 10.5648 2.1543 -1.4093 -8.7957 3.4533 -15.6074 4.3587 -1.2700 -4.2987 -0.4519 -2035.0088 -481.4437 -154.1789 12.2906 -42.7474 8.9924 3.2003 -11.8274 -2.7387 -445.1185 -444.8372 -115.0425 21.1191 -5.5434 -2.4143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 FUNES 2024-11-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-425.7854012 S2=0.770036 S2-1=0. S2A=0.750194 RMSD=7.381e-09 Dipole=-0.1731632,-0.07673,0.3608109 Quadrupole=-1.9853495,1.5683653,0.4169842,0.3958925,4.1804215,-4.202833 PG=C01 [X(C11H11)] 0 -2.2413484173 -0.6810773519 -1.1825342792 0 -5.0810603829 -2.1162388288 -0.0923949625 0 -6.1703902003 -2.0871937057 -0.1825362055 0 -4.6431738966 -2.9984230633 0.3816222008 0 -4.309721704 -1.1140586494 -0.5496654069 0 -4.8898500228 0.0607452131 -1.2632520819 0 -6.018485274 -0.0723068386 -2.0879572356 0 -4.3168370763 1.3340022067 -1.1193330317 0 -6.5671381808 1.0352395085 -2.7315637053 0 -6.4626143233 -1.0588862524 -2.2408117409 0 -4.8664054717 2.44278156 -1.7621767362 0 -3.4376777075 1.4622987158 -0.4828071934 0 -5.9945149961 2.2979758364 -2.5698247299 0 -7.4431975476 0.9090634065 -3.3724040965 0 -4.4096261083 3.4265159523 -1.6293498899 0 -6.4231963495 3.1654505607 -3.0772799462 0 -2.8306934311 -1.1127894398 -0.3605384996 0 -2.2014409906 -1.5506831608 0.7175429678 0 -2.4483601574 -2.1054770336 2.0519051691 0 -3.4831780535 -1.8892568996 2.379687836 0 -2.3117937114 -3.1989568825 2.0586592903 0 -1.7570929971 -1.6803198536 2.7974332772 Gaussian 16 4-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C11H11)] UM06 def2TZVPP SP #p M06/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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2413,-.6811,-1.1825;-5.0811,-2.1162,-.0924;-6.1704,-2.0872,-.1825;-4.6432,-2.9984,.3816;-4.3097,-1.1141,-.5497;-4.8899,.0607,-1.2633;-6.0185,-.0723,-2.088;-4.3168,1.334,-1.1193;-6.5671,1.0352,-2.7316;-6.4626,-1.0589,-2.2408;-4.8664,2.4428,-1.7622;-3.4377,1.4623,-.4828;-5.9945,2.298,-2.5698;-7.4432,.9091,-3.3724;-4.4096,3.4265,-1.6294;-6.4232,3.1655,-3.0773;-2.8307,-1.1128,-.3605;-2.2014,-1.5507,.7175;-2.4484,-2.1055,2.0519;-3.4832,-1.8893,2.3797;-2.3118,-3.199,2.0587;-1.7571,-1.6803,2.7974; chk=alk_rad.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 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 525.0533405177 22 22 22 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 3.363340 0.000000 4.291215 1.093439 0.000000 3.685843 1.093017 1.865745 0.000000 2.205938 1.344777 2.131634 2.128219 0.000000 2.751613 2.479259 2.724219 3.482093 1.491951 0.000000 3.931559 3.006442 2.777314 4.068471 2.524175 1.404158 0.000000 2.893474 3.680055 4.002228 4.596659 2.513478 1.403652 2.410715 0.000000 4.904864 4.370979 4.050252 5.446467 3.804746 2.432874 1.393524 2.784314 0.000000 4.368269 2.764486 2.319334 3.734880 2.738242 2.163974 1.092682 3.404114 2.153399 0.000000 4.121335 4.859930 4.971551 5.852556 3.798841 2.433839 2.785514 1.394512 2.411095 3.877970 0.000000 2.552427 3.957153 4.489630 4.700904 2.720762 2.163851 3.404716 1.092953 3.877217 4.312447 2.153926 0.000000 4.988546 5.143671 4.995977 6.212005 4.308312 2.816490 2.418886 2.418217 1.395908 3.405274 1.394953 3.404617 0.000000 5.863728 5.048822 4.557724 6.099287 4.677558 3.418735 2.154692 3.876987 1.092738 2.472826 3.403672 4.969912 2.161456 0.000000 4.666197 5.790957 5.966117 6.736349 4.668246 3.419511 3.878210 2.155769 3.404106 4.970662 1.092714 2.473336 2.161011 4.310262 0.000000 5.989465 6.213462 6.002810 7.288746 5.400908 3.909098 3.409637 3.409473 2.162877 4.306536 2.162255 4.306430 1.092607 2.493749 2.493817 0.000000 1.099718 2.478500 3.483493 2.718732 1.491072 2.536178 3.772081 2.961618 4.919025 4.090132 4.330219 2.648482 5.150149 5.868085 4.970735 6.212093 0.000000 2.090000 3.044349 4.104941 2.858470 2.498261 3.707802 4.962485 4.021247 6.135360 5.210693 5.403592 3.470905 6.325059 7.089008 5.929292 7.380096 1.322864 0.000000 3.540250 3.395475 4.341264 2.899035 3.348992 4.652275 5.832498 5.037656 7.050532 5.969674 6.409432 4.486930 7.302465 7.966115 6.928286 8.360056 2.636568 1.466045 0.000000 3.961220 2.952277 3.718236 2.562832 3.140894 4.364888 5.448756 4.829859 6.647434 5.560177 6.151009 4.407820 6.952511 7.523225 6.722212 7.998267 2.921896 2.126078 1.106816 0.000000 4.104877 3.669898 4.598667 2.878889 3.891256 5.320444 6.380433 5.887916 7.680014 6.347808 7.276953 5.427151 8.074749 8.526640 7.867605 9.153534 3.236336 2.127810 1.101996 1.786201 0.000000 4.131965 4.426047 5.340689 3.987857 4.247309 5.416146 6.679237 5.565922 7.815408 6.921851 6.888965 4.843593 7.911387 8.780865 7.260311 8.931196 3.383415 2.130773 1.102008 1.788165 1.777565 0.000000 C11H11(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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:1.2943,-1.0519,1.6496;1.3459,1.7144,-.2627;.708,2.4384,-.7771;2.3969,1.9827,-.1282;.86,.5458,.1918;-.5869,.1998,.0793;-1.5814,1.1865,.1741;-.9858,-1.1296,-.1302;-2.9291,.8568,.044;-1.2969,2.2234,.3689;-2.3343,-1.4597,-.2617;-.2297,-1.9151,-.2071;-3.3112,-.4676,-.1763;-3.6874,1.6394,.1253;-2.6223,-2.4997,-.4331;-4.3682,-.726,-.275;1.7407,-.4774,.8249;2.9766,-.757,.4451;3.9807,-.406,-.5638;3.5042,.0781,-1.4376;4.7276,.293,-.1541;4.5213,-1.2981,-.9192; 2.8820014 0.6028293 0.5235188 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= 557 557 557 557 557 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.487806358815 -425.502264971377 -0.014458612563 -425.502399101453 -0.000134130076 -425.502485349289 -0.000086247836 -425.502493253992 -0.000007904703 -425.502495038484 -0.000001784493 -425.502495455387 -0.000000416903 -425.502495592904 -0.000000137517 -425.502495690368 -0.000000097464 -425.502495726647 -0.000000036279 -425.502495738023 -0.000000011376 -425.502495738987 -0.000000000964 -425.502495739341 -0.000000000354 -425.502495739494 -0.000000000153 -425.502495739533 -0.000000000039 -425.502495740 15 0.7725 4.229658639275e+02 -2.036895441988e+03 6.633770123369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526558996 LenY= 7526243714 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. 0.7725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C H H C C C C C H C H C H H H C C 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 0.02289 -0.00949 0.00123 0.00134 0.07122 -0.00031 0.00276 -0.00033 0.00022 -0.00006 -0.00041 -0.00004 0.00030 0.00008 0.00002 -0.00008 -0.01259 0.32072 0.00864 0.02427 0.00228 0.01276 102.33124 -10.66859 5.50689 5.97072 80.06426 -0.35108 3.10117 -0.37255 0.24789 -0.25719 -0.45973 -0.16016 0.33732 0.37486 0.07536 -0.36362 -14.15255 360.54948 9.71009 108.48688 10.19508 57.01346 36.51433 -3.80682 1.96499 2.13050 28.56892 -0.12528 1.10657 -0.13294 0.08845 -0.09177 -0.16404 -0.05715 0.12036 0.13376 0.02689 -0.12975 -5.04998 128.65302 3.46480 38.71082 3.63786 20.34382 34.13403 -3.55866 1.83690 1.99162 26.70656 -0.11711 1.03444 -0.12427 0.08269 -0.08579 -0.15335 -0.05342 0.11252 0.12504 0.02514 -0.12129 -4.72078 120.26636 3.23894 36.18733 3.40071 19.01764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.020140 0.024819 0.000460 -0.007792 -0.001428 0.011138 0.000777 0.000910 0.002685 0.000259 0.002505 0.003573 -0.000981 0.000695 0.001169 0.000959 0.098711 -0.368739 -0.014569 -0.004718 0.008053 0.004814 -0.011880 0.020761 0.001940 0.011417 -0.001480 -0.002321 -0.002989 -0.003462 0.000107 0.000763 0.000109 -0.001600 -0.002607 -0.000238 -0.000552 -0.000599 -0.055065 0.341083 -0.008238 -0.006724 -0.001509 -0.010586 -0.008260 -0.045580 -0.002400 -0.003625 0.002908 -0.008817 0.002211 0.002553 -0.002792 -0.001022 -0.002615 -0.001972 0.003588 -0.000457 -0.000618 -0.000360 -0.043646 0.027656 0.022807 0.011442 -0.006544 0.005771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.003586 0.003398 0.001064 -0.004140 -0.058066 0.000640 -0.002649 0.001813 -0.000248 -0.001487 0.000218 0.001798 0.000075 -0.000333 0.000419 0.000128 -0.079932 -0.356775 0.016280 0.002145 0.014119 -0.006260 -0.012395 0.015130 -0.001011 0.000383 0.025139 -0.000917 -0.000700 -0.000471 0.000961 0.000067 0.000568 0.001588 -0.000005 0.000089 0.000309 0.000144 -0.064514 0.408285 -0.031435 -0.002873 -0.006278 -0.017441 0.002575 -0.032192 -0.000639 -0.003812 -0.010914 0.000338 -0.000842 -0.001121 0.000514 0.000086 0.000464 0.000327 -0.001050 0.000003 0.000087 -0.000040 -0.091297 -0.563029 -0.035149 -0.010827 -0.006428 0.005710 0.2116 -0.6168 0.7581 0.3037 0.7788 0.5489 0.929 -0.1141 -0.3521 -0.0138 -0.0115 0.0253 -7.371 -6.116 13.487 -2.63 -2.182 4.813 -2.459 -2.04 4.499 1 H 1 -0.1749 0.3656 0.9142 0.9293 0.3681 0.0306 -0.3253 0.8549 -0.4042 -0.0614 0.0267 0.0347 -8.233 3.578 4.655 -2.938 1.277 1.661 -2.746 1.193 1.553 2 C 13 0.2801 0.0671 0.9576 0.8245 -0.5277 -0.2042 0.4917 0.8467 -0.2032 -0.0027 0.0 0.0027 -1.462 0.016 1.446 -0.522 0.006 0.516 -0.488 0.005 0.482 3 H 1 0.9719 0.2173 0.0903 -0.1345 0.1981 0.9709 -0.1931 0.9558 -0.2218 -0.0087 -0.0045 0.0131 -4.632 -2.377 7.01 -1.653 -0.848 2.501 -1.545 -0.793 2.338 4 H 1 0.7222 0.6708 -0.1689 -0.1438 0.3843 0.9119 0.6766 -0.6343 0.374 -0.0612 -0.0057 0.0669 -8.218 -0.759 8.977 -2.932 -0.271 3.203 -2.741 -0.253 2.994 5 C 13 0.0475 -0.0561 0.9973 -0.0435 0.9974 0.0582 0.9979 0.0461 -0.0449 -0.0089 -0.0023 0.0112 -1.192 -0.313 1.504 -0.425 -0.112 0.537 -0.397 -0.104 0.502 6 C 13 0.4579 0.8751 0.1569 0.7173 -0.4679 0.5163 -0.5253 0.1239 0.8419 -0.0045 0.002 0.0025 -0.607 0.269 0.339 -0.217 0.096 0.121 -0.203 0.09 0.113 7 C 13 -0.3186 0.9385 0.1329 0.8575 0.2255 0.4625 -0.4041 -0.2613 0.8766 -0.0042 0.0011 0.0031 -0.568 0.152 0.417 -0.203 0.054 0.149 -0.19 0.051 0.139 8 C 13 -0.17 -0.1713 0.9704 0.0291 0.9835 0.1787 0.985 -0.0586 0.1622 -0.0031 2.0E-4 0.0029 -0.409 0.026 0.383 -0.146 0.009 0.137 -0.137 0.009 0.128 9 C 13 -0.5047 -0.4335 0.7466 0.5737 0.4778 0.6653 -0.6451 0.764 0.0076 -0.0011 -9.0E-4 0.002 -0.596 -0.482 1.078 -0.213 -0.172 0.385 -0.199 -0.161 0.359 10 H 1 -0.1 -0.1522 0.9833 -0.1244 0.9824 0.1394 0.9872 0.1084 0.1172 -0.0027 1.0E-4 0.0026 -0.368 0.02 0.348 -0.131 0.007 0.124 -0.123 0.007 0.116 11 C 13 -0.3417 0.3909 0.8547 -0.1492 0.8753 -0.46 0.9279 0.2847 0.2407 -0.0025 -0.0021 0.0045 -1.311 -1.109 2.42 -0.468 -0.396 0.864 -0.437 -0.37 0.807 12 H 1 -0.0406 0.9859 0.1625 0.9992 0.0395 0.0102 -0.0036 -0.1628 0.9867 -0.0028 -0.001 0.0038 -0.373 -0.131 0.505 -0.133 -0.047 0.18 -0.125 -0.044 0.168 13 C 13 -0.1309 -0.1993 0.9712 0.2808 0.932 0.2291 0.9508 -0.3027 0.066 -5.0E-4 -3.0E-4 8.0E-4 -0.251 -0.18 0.431 -0.089 -0.064 0.154 -0.084 -0.06 0.144 14 H 1 -0.0375 -0.4803 0.8763 -0.2736 0.8483 0.4533 0.9611 0.2228 0.1632 -7.0E-4 -6.0E-4 0.0013 -0.362 -0.342 0.704 -0.129 -0.122 0.251 -0.121 -0.114 0.235 15 H 1 -0.0974 0.9744 0.2025 -0.0854 -0.2109 0.9738 0.9916 0.0775 0.1038 -6.0E-4 -4.0E-4 0.001 -0.331 -0.194 0.525 -0.118 -0.069 0.187 -0.11 -0.065 0.175 16 H 1 0.3467 0.6919 0.6334 -0.067 -0.6552 0.7525 0.9356 -0.3033 -0.1807 -0.1787 0.0416 0.1371 -23.978 5.582 18.396 -8.556 1.992 6.564 -7.998 1.862 6.136 17 C 13 0.8505 0.0075 -0.526 0.3755 0.6916 0.617 -0.3684 0.7223 -0.5853 -0.6244 -0.3549 0.9794 -83.791 -47.631 131.422 -29.899 -16.996 46.894 -27.95 -15.888 43.838 18 C 13 0.6279 0.4583 0.629 -0.6561 0.7465 0.111 -0.4187 -0.4824 0.7694 -0.0342 -0.0278 0.062 -4.586 -3.727 8.313 -1.637 -1.33 2.966 -1.53 -1.243 2.773 19 C 13 -0.1082 0.9065 0.408 0.9813 0.0316 0.1899 -0.1593 -0.4209 0.893 -0.0119 -0.0052 0.0171 -6.324 -2.777 9.101 -2.257 -0.991 3.248 -2.109 -0.926 3.036 20 H 1 -0.4212 0.7998 0.4277 0.4873 -0.1982 0.8504 0.7649 0.5666 -0.3063 -0.0124 -0.0086 0.021 -6.607 -4.612 11.218 -2.357 -1.646 4.003 -2.204 -1.538 3.742 21 H 1 PT1913.700S Mon Nov 4 14:33:26 2024 -10.26057 -10.25972 -10.25376 -10.24161 -10.24153 -10.24122 -10.24108 -10.24090 -10.24047 -10.23952 -10.22964 -0.87440 -0.82973 -0.78340 -0.75635 -0.73699 -0.70322 -0.63136 -0.61183 -0.57584 -0.52987 -0.51079 -0.48060 -0.46632 -0.45120 -0.44510 -0.43279 -0.42872 -0.42594 -0.39598 -0.38989 -0.38291 -0.35337 -0.34915 -0.32248 -0.27581 -0.26880 -0.23985 -0.22289 -0.03812 -0.01083 -0.00021 0.05227 0.06262 0.06473 0.08155 0.08637 0.09867 0.10682 0.11453 0.11712 0.11934 0.13225 0.13591 0.14319 0.15296 0.16001 0.17601 0.19326 0.20393 0.21490 0.21670 0.22368 0.22570 0.23308 0.23574 0.24390 0.24531 0.25911 0.26661 0.27007 0.28075 0.28601 0.29943 0.30748 0.31106 0.31698 0.31945 0.33194 0.34348 0.34548 0.35317 0.35551 0.36850 0.37367 0.37864 0.38216 0.38802 0.39122 0.39529 0.40561 0.41134 0.41305 0.42198 0.42954 0.43529 0.44263 0.45285 0.45929 0.46170 0.46998 0.47802 0.49070 0.49498 0.50145 0.53623 0.54244 0.54726 0.55482 0.57109 0.58694 0.59259 0.59670 0.61349 0.62007 0.63267 0.65202 0.65977 0.66359 0.66553 0.67918 0.68168 0.71108 0.71920 0.72990 0.73841 0.75502 0.77398 0.77936 0.80945 0.81486 0.81640 0.83755 0.84344 0.86681 0.87241 0.89093 0.89641 0.90384 0.91006 0.91473 0.93047 0.94040 0.95006 0.95471 0.96367 0.96824 0.97283 0.98378 0.99865 1.00069 1.01626 1.03589 1.04708 1.05284 1.06191 1.07557 1.08129 1.09588 1.11352 1.11869 1.12917 1.13859 1.14988 1.16565 1.17090 1.18345 1.19489 1.20375 1.21487 1.22867 1.23684 1.24927 1.26078 1.27305 1.27852 1.28271 1.28753 1.30166 1.31186 1.31654 1.33005 1.33638 1.35163 1.35649 1.36798 1.37889 1.38477 1.39053 1.40333 1.40854 1.42287 1.43007 1.43834 1.44311 1.45455 1.47034 1.47650 1.50914 1.51537 1.52600 1.53672 1.54804 1.56951 1.57067 1.58383 1.59970 1.60640 1.63021 1.64142 1.65787 1.66758 1.68746 1.69950 1.70791 1.71744 1.73641 1.74673 1.77719 1.80665 1.81248 1.84178 1.86338 1.87080 1.90099 1.93748 1.94514 1.97326 1.98239 1.98971 2.02953 2.04067 2.06740 2.07452 2.08861 2.13010 2.14450 2.17957 2.19700 2.22312 2.24694 2.25498 2.29152 2.31315 2.32961 2.33390 2.34928 2.37387 2.37857 2.39656 2.43589 2.46358 2.46826 2.48410 2.49736 2.55614 2.57121 2.59300 2.61901 2.62566 2.62872 2.64361 2.64806 2.66685 2.67618 2.68277 2.69651 2.70283 2.71441 2.72838 2.73962 2.75026 2.75655 2.76587 2.78013 2.78903 2.79592 2.80713 2.81319 2.84401 2.84884 2.86175 2.87093 2.87631 2.89670 2.90564 2.91291 2.92029 2.92791 2.93150 2.94065 2.95022 2.95792 2.96500 2.96651 2.96892 2.97180 3.00727 3.01252 3.01696 3.02857 3.03832 3.05421 3.06016 3.06414 3.09267 3.10232 3.10940 3.11533 3.12479 3.13303 3.15092 3.15461 3.16061 3.16645 3.17295 3.19923 3.20566 3.21401 3.21591 3.24877 3.25749 3.26678 3.28346 3.29146 3.30103 3.31274 3.31786 3.32534 3.33263 3.34033 3.35975 3.36158 3.37752 3.38493 3.40276 3.40579 3.41424 3.42420 3.43375 3.44517 3.45765 3.46137 3.47728 3.48565 3.49279 3.50296 3.51475 3.54697 3.56167 3.57057 3.58241 3.59592 3.61689 3.63289 3.64325 3.65654 3.67072 3.68059 3.70493 3.72078 3.72686 3.73631 3.74022 3.74770 3.74893 3.75668 3.77557 3.78404 3.79268 3.79346 3.81170 3.81969 3.83677 3.85616 3.86728 3.87759 3.89172 3.89322 3.91433 3.91844 3.93840 3.94825 3.97805 3.98622 4.01596 4.02409 4.03950 4.04640 4.05229 4.06088 4.07083 4.08100 4.09639 4.09934 4.11908 4.13160 4.14936 4.15399 4.16802 4.18818 4.19278 4.20876 4.21299 4.22958 4.23527 4.24820 4.26418 4.26735 4.27595 4.28014 4.29033 4.33667 4.34074 4.36017 4.36967 4.40356 4.40646 4.43174 4.45557 4.48301 4.50287 4.52026 4.53165 4.55850 4.56582 4.59041 4.59441 4.61676 4.63801 4.66032 4.66977 4.68484 4.68761 4.70558 4.72074 4.72558 4.74505 4.75738 4.78880 4.79587 4.81679 4.82728 4.84496 4.85229 4.87608 4.90262 4.92554 4.94233 4.96144 4.98261 5.00919 5.02260 5.05022 5.06461 5.09350 5.10912 5.14734 5.15770 5.16570 5.17421 5.19605 5.20488 5.22579 5.24438 5.27800 5.32846 5.35292 5.35620 5.41953 5.49070 5.51714 5.55512 5.56371 5.57719 5.59953 5.63185 5.69575 5.77953 5.88169 5.95223 6.06521 6.07881 6.55373 22.52284 22.63060 22.89077 23.04901 23.15069 23.15866 23.21318 23.23176 23.45775 23.54326 24.02674 -10.25810 -10.25378 -10.24629 -10.24159 -10.24152 -10.24116 -10.24104 -10.24099 -10.24088 -10.24045 -10.23021 -0.87389 -0.82432 -0.77143 -0.75621 -0.73527 -0.70183 -0.62938 -0.61138 -0.56904 -0.52380 -0.50563 -0.47582 -0.46417 -0.44847 -0.43674 -0.42756 -0.42460 -0.42049 -0.39277 -0.38762 -0.38160 -0.35159 -0.34823 -0.32117 -0.27016 -0.26849 -0.23558 -0.05249 -0.03343 -0.01029 0.00886 0.05348 0.06320 0.06762 0.08208 0.08693 0.09953 0.10686 0.11591 0.11741 0.12019 0.13241 0.13622 0.14420 0.15360 0.16236 0.17861 0.19487 0.20457 0.21585 0.21725 0.22539 0.22774 0.23320 0.23575 0.24505 0.24659 0.26450 0.26935 0.27221 0.28922 0.29674 0.30175 0.30904 0.31327 0.32003 0.32774 0.33417 0.34602 0.34719 0.35566 0.35886 0.36982 0.37574 0.38138 0.38735 0.38926 0.39150 0.39648 0.40626 0.41330 0.41512 0.42466 0.43277 0.43986 0.44572 0.45397 0.46169 0.46270 0.47042 0.48066 0.49376 0.49653 0.50665 0.53599 0.54667 0.54943 0.55793 0.57481 0.58856 0.59467 0.60278 0.61468 0.62241 0.63726 0.65393 0.66060 0.66579 0.67118 0.68010 0.68236 0.71224 0.71945 0.73107 0.74238 0.75560 0.77570 0.78268 0.81278 0.81713 0.81871 0.83938 0.84428 0.86901 0.87307 0.89095 0.89739 0.90510 0.91177 0.91692 0.93723 0.94086 0.94990 0.95677 0.96549 0.96983 0.97296 0.98443 1.00057 1.00336 1.01835 1.03775 1.04779 1.05422 1.06377 1.07655 1.08343 1.09645 1.11569 1.12060 1.13133 1.13876 1.15220 1.16638 1.17501 1.18489 1.19552 1.20583 1.21592 1.22956 1.23721 1.25150 1.26337 1.27466 1.27881 1.28332 1.28870 1.30246 1.31401 1.32536 1.33053 1.33744 1.35429 1.35941 1.37142 1.38117 1.38903 1.39234 1.40493 1.41074 1.42673 1.43107 1.43876 1.44357 1.45617 1.47372 1.47735 1.50951 1.51962 1.52656 1.54040 1.54845 1.57037 1.57433 1.58715 1.60673 1.60733 1.63682 1.64346 1.65999 1.66789 1.68792 1.69946 1.70934 1.72006 1.73786 1.74826 1.77632 1.80794 1.81324 1.84470 1.86477 1.87154 1.90413 1.93869 1.94760 1.97375 1.98467 1.99254 2.03058 2.04183 2.06872 2.07634 2.09482 2.13011 2.14728 2.18319 2.19841 2.23035 2.25035 2.25644 2.29335 2.31577 2.33072 2.33641 2.35315 2.37516 2.37912 2.39850 2.43906 2.46137 2.46951 2.48356 2.50347 2.56525 2.57820 2.59943 2.62232 2.62768 2.62941 2.64470 2.65321 2.67025 2.68369 2.68893 2.69798 2.70760 2.71824 2.72922 2.74399 2.75561 2.75800 2.76935 2.78205 2.79601 2.79964 2.81380 2.81704 2.84672 2.85345 2.86864 2.87558 2.88716 2.90266 2.91213 2.92144 2.92298 2.93045 2.93834 2.94723 2.95388 2.96295 2.96712 2.96887 2.97304 2.98055 3.01004 3.01469 3.02025 3.03694 3.04215 3.06196 3.06617 3.07937 3.09984 3.11324 3.12060 3.12458 3.13072 3.13811 3.16014 3.16322 3.16692 3.17068 3.17901 3.20253 3.20971 3.21904 3.22232 3.25240 3.26303 3.27278 3.28634 3.30049 3.30422 3.31706 3.32255 3.32906 3.33495 3.34313 3.36189 3.36862 3.38563 3.38826 3.40359 3.40938 3.42015 3.43324 3.43648 3.44671 3.46003 3.46825 3.47971 3.49152 3.49518 3.51218 3.52026 3.55001 3.56280 3.57370 3.58891 3.59779 3.62101 3.63896 3.64826 3.66063 3.67320 3.68273 3.70685 3.72295 3.72812 3.74079 3.74124 3.74983 3.75089 3.75828 3.77637 3.78558 3.79288 3.79477 3.81232 3.82114 3.83564 3.85755 3.86761 3.87848 3.89231 3.89443 3.91413 3.92318 3.93973 3.95270 3.98161 3.98927 4.01722 4.02510 4.04296 4.05169 4.05415 4.06508 4.07319 4.08219 4.09893 4.10235 4.12190 4.13386 4.15122 4.15520 4.17091 4.18913 4.19560 4.20991 4.21415 4.23290 4.23711 4.25026 4.26624 4.27050 4.27838 4.28271 4.29228 4.34305 4.35276 4.36438 4.37298 4.40615 4.41084 4.43783 4.45737 4.48374 4.51295 4.52676 4.53501 4.55906 4.57058 4.59363 4.60577 4.62145 4.64440 4.66416 4.67504 4.68962 4.69415 4.70837 4.72413 4.73129 4.75003 4.76438 4.79459 4.80355 4.83299 4.83889 4.85462 4.86175 4.89049 4.90449 4.93454 4.94475 4.96025 4.98379 5.01137 5.02910 5.05447 5.06322 5.09447 5.10932 5.15354 5.15875 5.16675 5.17548 5.19697 5.20296 5.22726 5.24999 5.27938 5.33149 5.35556 5.35709 5.43659 5.49614 5.53224 5.55914 5.56432 5.58324 5.60079 5.63320 5.70389 5.78745 5.88292 5.95236 6.06546 6.08008 6.55420 22.52341 22.63160 22.89191 23.05057 23.15133 23.15968 23.21567 23.23270 23.45943 23.54522 24.02694 2-A. 0.3928 0.3420 -0.9162 1.0539 -53.7844 -60.8645 -70.1065 1.1059 -3.0999 0.3300 7.8007 0.7206 -8.5214 1.1059 -3.0999 0.3300 7.7431 2.6512 -1.3421 -9.4110 3.7438 -16.1259 4.7595 -1.3204 -4.5333 -0.8358 -2047.6796 -484.7147 -159.7959 13.6138 -43.2184 10.3203 3.3139 -11.9137 -3.0466 -447.5445 -452.2374 -117.3429 21.9297 -5.5892 -2.5199 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 FUNES 2024-11-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-425.5024957 S2=0.772455 S2-1=0. S2A=0.750196 RMSD=6.557e-09 Dipole=-0.200573,-0.0793723,0.3541278 Quadrupole=-1.9801793,1.8028047,0.1773746,0.569375,4.4250155,-4.4240139 PG=C01 [X(C11H11)] 0 -2.2413484173 -0.6810773519 -1.1825342792 0 -5.0810603829 -2.1162388288 -0.0923949625 0 -6.1703902003 -2.0871937057 -0.1825362055 0 -4.6431738966 -2.9984230633 0.3816222008 0 -4.309721704 -1.1140586494 -0.5496654069 0 -4.8898500228 0.0607452131 -1.2632520819 0 -6.018485274 -0.0723068386 -2.0879572356 0 -4.3168370763 1.3340022067 -1.1193330317 0 -6.5671381808 1.0352395085 -2.7315637053 0 -6.4626143233 -1.0588862524 -2.2408117409 0 -4.8664054717 2.44278156 -1.7621767362 0 -3.4376777075 1.4622987158 -0.4828071934 0 -5.9945149961 2.2979758364 -2.5698247299 0 -7.4431975476 0.9090634065 -3.3724040965 0 -4.4096261083 3.4265159523 -1.6293498899 0 -6.4231963495 3.1654505607 -3.0772799462 0 -2.8306934311 -1.1127894398 -0.3605384996 0 -2.2014409906 -1.5506831608 0.7175429678 0 -2.4483601574 -2.1054770336 2.0519051691 0 -3.4831780535 -1.8892568996 2.379687836 0 -2.3117937114 -3.1989568825 2.0586592903 0 -1.7570929971 -1.6803198536 2.7974332772 Gaussian 16 4-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 C1[X(C11H11)] 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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:-2.2413,-.6811,-1.1825;-5.0811,-2.1162,-.0924;-6.1704,-2.0872,-.1825;-4.6432,-2.9984,.3816;-4.3097,-1.1141,-.5497;-4.8899,.0607,-1.2633;-6.0185,-.0723,-2.088;-4.3168,1.334,-1.1193;-6.5671,1.0352,-2.7316;-6.4626,-1.0589,-2.2408;-4.8664,2.4428,-1.7622;-3.4377,1.4623,-.4828;-5.9945,2.298,-2.5698;-7.4432,.9091,-3.3724;-4.4096,3.4265,-1.6294;-6.4232,3.1655,-3.0773;-2.8307,-1.1128,-.3605;-2.2014,-1.5507,.7175;-2.4484,-2.1055,2.0519;-3.4832,-1.8893,2.3797;-2.3118,-3.199,2.0587;-1.7571,-1.6803,2.7974; chk=alk_rad.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 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 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 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 525.0533405177 22 22 22 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) -0.0212061472 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.363340 0.000000 4.291215 1.093439 0.000000 3.685843 1.093017 1.865745 0.000000 2.205938 1.344777 2.131634 2.128219 0.000000 2.751613 2.479259 2.724219 3.482093 1.491951 0.000000 3.931559 3.006442 2.777314 4.068471 2.524175 1.404158 0.000000 2.893474 3.680055 4.002228 4.596659 2.513478 1.403652 2.410715 0.000000 4.904864 4.370979 4.050252 5.446467 3.804746 2.432874 1.393524 2.784314 0.000000 4.368269 2.764486 2.319334 3.734880 2.738242 2.163974 1.092682 3.404114 2.153399 0.000000 4.121335 4.859930 4.971551 5.852556 3.798841 2.433839 2.785514 1.394512 2.411095 3.877970 0.000000 2.552427 3.957153 4.489630 4.700904 2.720762 2.163851 3.404716 1.092953 3.877217 4.312447 2.153926 0.000000 4.988546 5.143671 4.995977 6.212005 4.308312 2.816490 2.418886 2.418217 1.395908 3.405274 1.394953 3.404617 0.000000 5.863728 5.048822 4.557724 6.099287 4.677558 3.418735 2.154692 3.876987 1.092738 2.472826 3.403672 4.969912 2.161456 0.000000 4.666197 5.790957 5.966117 6.736349 4.668246 3.419511 3.878210 2.155769 3.404106 4.970662 1.092714 2.473336 2.161011 4.310262 0.000000 5.989465 6.213462 6.002810 7.288746 5.400908 3.909098 3.409637 3.409473 2.162877 4.306536 2.162255 4.306430 1.092607 2.493749 2.493817 0.000000 1.099718 2.478500 3.483493 2.718732 1.491072 2.536178 3.772081 2.961618 4.919025 4.090132 4.330219 2.648482 5.150149 5.868085 4.970735 6.212093 0.000000 2.090000 3.044349 4.104941 2.858470 2.498261 3.707802 4.962485 4.021247 6.135360 5.210693 5.403592 3.470905 6.325059 7.089008 5.929292 7.380096 1.322864 0.000000 3.540250 3.395475 4.341264 2.899035 3.348992 4.652275 5.832498 5.037656 7.050532 5.969674 6.409432 4.486930 7.302465 7.966115 6.928286 8.360056 2.636568 1.466045 0.000000 3.961220 2.952277 3.718236 2.562832 3.140894 4.364888 5.448756 4.829859 6.647434 5.560177 6.151009 4.407820 6.952511 7.523225 6.722212 7.998267 2.921896 2.126078 1.106816 0.000000 4.104877 3.669898 4.598667 2.878889 3.891256 5.320444 6.380433 5.887916 7.680014 6.347808 7.276953 5.427151 8.074749 8.526640 7.867605 9.153534 3.236336 2.127810 1.101996 1.786201 0.000000 4.131965 4.426047 5.340689 3.987857 4.247309 5.416146 6.679237 5.565922 7.815408 6.921851 6.888965 4.843593 7.911387 8.780865 7.260311 8.931196 3.383415 2.130773 1.102008 1.788165 1.777565 0.000000 C11H11(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 0 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/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/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC3C2CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;/rC:1.2943,-1.0519,1.6496;1.3459,1.7144,-.2627;.708,2.4384,-.7771;2.3969,1.9827,-.1282;.86,.5458,.1918;-.5869,.1998,.0793;-1.5814,1.1865,.1741;-.9858,-1.1296,-.1302;-2.9291,.8568,.044;-1.2969,2.2234,.3689;-2.3343,-1.4597,-.2617;-.2297,-1.9151,-.2071;-3.3112,-.4676,-.1763;-3.6874,1.6394,.1253;-2.6223,-2.4997,-.4331;-4.3682,-.726,-.275;1.7407,-.4774,.8249;2.9766,-.757,.4451;3.9807,-.406,-.5638;3.5042,.0781,-1.4376;4.7276,.293,-.1541;4.5213,-1.2981,-.9192; 2.8820014 0.6028293 0.5235188 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= 557 557 557 557 557 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.336351334205 -425.346480461881 -0.010129127676 -425.346561772011 -0.000081310129 -425.346594397483 -0.000032625473 -425.346600647981 -0.000006250498 -425.346603100632 -0.000002452651 -425.346604440707 -0.000001340075 -425.346605127252 -0.000000686545 -425.346605291728 -0.000000164475 -425.346605353263 -0.000000061536 -425.346605362671 -0.000000009407 -425.346605367316 -0.000000004646 -425.346605369560 -0.000000002244 -425.346605369890 -0.000000000329 -425.346605369952 -0.000000000062 -425.346605370 15 0.7660 4.228513540357e+02 -2.036668328420e+03 6.634415051776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526558996 LenY= 7526243714 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. 0.7660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 H C H H C C C C C H C H C H H H C C 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 0.02064 -0.00719 0.00101 0.00095 0.06967 0.00075 0.00290 -0.00002 0.00037 -0.00005 -0.00032 0.00003 0.00016 0.00011 0.00002 -0.00006 0.00068 0.24262 0.01025 0.02544 0.00237 0.01237 92.23997 -8.08021 4.51894 4.23985 78.32426 0.83801 3.25568 -0.02641 0.41567 -0.20902 -0.36260 0.15310 0.17812 0.47000 0.08251 -0.28423 0.76796 272.75283 11.52367 113.69609 10.61156 55.27971 32.91351 -2.88322 1.61247 1.51288 27.94804 0.29902 1.16171 -0.00943 0.14832 -0.07459 -0.12938 0.05463 0.06356 0.16771 0.02944 -0.10142 0.27403 97.32499 4.11193 40.56959 3.78647 19.72517 30.76794 -2.69527 1.50736 1.41426 26.12616 0.27953 1.08598 -0.00881 0.13865 -0.06972 -0.12095 0.05107 0.05942 0.15677 0.02752 -0.09481 0.25616 90.98055 3.84388 37.92493 3.53964 18.43933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.017835 0.020892 0.000493 -0.006915 0.000081 0.012965 0.001160 0.001107 0.002961 0.000272 0.002616 0.003592 -0.000998 0.000711 0.001177 0.000916 0.091819 -0.344921 -0.015247 -0.001851 0.007204 0.004375 -0.011502 0.018126 0.002050 0.010921 0.001615 -0.003083 -0.002977 -0.003342 0.000035 0.000754 0.000139 -0.001579 -0.002550 -0.000223 -0.000529 -0.000593 -0.050967 0.321723 -0.007482 -0.006849 -0.001332 -0.010018 -0.006333 -0.039018 -0.002543 -0.004006 -0.001696 -0.009882 0.001817 0.002235 -0.002995 -0.001026 -0.002754 -0.002013 0.003547 -0.000487 -0.000648 -0.000323 -0.040852 0.023198 0.022730 0.008701 -0.005872 0.005642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.001713 0.003080 0.000380 -0.003650 -0.062283 0.001150 -0.003142 0.001787 -0.000205 -0.001565 0.000279 0.001821 0.000045 -0.000345 0.000445 0.000120 -0.069139 -0.370594 0.018201 0.001704 0.013469 -0.006628 -0.013371 0.013585 -0.000596 0.000181 0.027993 -0.000886 -0.000972 -0.000460 0.001029 0.000052 0.000496 0.001640 0.000028 0.000083 0.000314 0.000128 -0.057542 0.387907 -0.038574 -0.001452 -0.005530 -0.017114 0.000486 -0.029172 -0.001114 -0.003651 -0.016129 0.000381 -0.000729 -0.001127 0.000532 0.000103 0.000483 0.000296 -0.001032 0.000015 0.000098 -0.000048 -0.072888 -0.581125 -0.037588 -0.009007 -0.006234 0.006487 0.3995 0.3123 0.8619 -0.0836 0.9487 -0.305 0.9129 -0.0498 -0.4051 -0.0124 -0.0115 0.0239 -6.591 -6.14 12.731 -2.352 -2.191 4.543 -2.199 -2.048 4.247 1 H 1 -0.1808 0.3763 0.9087 0.9394 0.3397 0.0462 -0.2913 0.862 -0.4149 -0.0538 0.0227 0.0311 -7.22 3.043 4.177 -2.576 1.086 1.49 -2.408 1.015 1.393 2 C 13 0.1478 0.2074 0.967 0.9553 -0.2832 -0.0852 0.2562 0.9364 -0.24 -0.0029 4.0E-4 0.0024 -1.533 0.232 1.302 -0.547 0.083 0.464 -0.511 0.077 0.434 3 H 1 0.9602 0.2213 0.1705 -0.2112 0.1753 0.9616 -0.183 0.9593 -0.2151 -0.0077 -0.0047 0.0124 -4.122 -2.514 6.635 -1.471 -0.897 2.368 -1.375 -0.838 2.213 4 H 1 0.7294 0.6654 -0.1585 -0.1479 0.3796 0.9133 0.6679 -0.6427 0.3753 -0.0628 -0.0129 0.0758 -8.43 -1.735 10.165 -3.008 -0.619 3.627 -2.812 -0.579 3.391 5 C 13 0.0417 -0.0624 0.9972 -0.0675 0.9956 0.0651 0.9968 0.07 -0.0373 -0.0099 -0.0031 0.0131 -1.334 -0.421 1.755 -0.476 -0.15 0.626 -0.445 -0.14 0.585 6 C 13 0.4775 0.8632 0.1639 0.2968 -0.334 0.8946 0.827 -0.3785 -0.4157 -0.0049 0.0018 0.0031 -0.651 0.237 0.414 -0.232 0.085 0.148 -0.217 0.079 0.138 7 C 13 -0.3095 0.9398 0.1446 0.8117 0.1819 0.555 -0.4953 -0.2892 0.8192 -0.0041 0.0012 0.0029 -0.551 0.16 0.391 -0.197 0.057 0.139 -0.184 0.053 0.13 8 C 13 -0.1661 -0.167 0.9719 0.0091 0.9852 0.1709 0.9861 -0.0373 0.1622 -0.0033 1.0E-4 0.0031 -0.438 0.017 0.421 -0.156 0.006 0.15 -0.146 0.006 0.14 9 C 13 -0.5827 -0.5112 0.6317 0.487 0.4026 0.7751 -0.6506 0.7593 0.0143 -0.0012 -9.0E-4 0.0021 -0.618 -0.501 1.119 -0.22 -0.179 0.399 -0.206 -0.167 0.373 10 H 1 -0.0815 -0.1507 0.9852 -0.1399 0.9805 0.1384 0.9868 0.1265 0.101 -0.0029 2.0E-4 0.0027 -0.385 0.022 0.363 -0.137 0.008 0.129 -0.128 0.007 0.121 11 C 13 -0.3443 0.3906 0.8537 -0.1488 0.8751 -0.4604 0.927 0.2856 0.2432 -0.0025 -0.002 0.0046 -1.355 -1.091 2.445 -0.483 -0.389 0.873 -0.452 -0.364 0.816 12 H 1 -0.0286 0.9863 0.1625 0.9996 0.0289 5.0E-4 0.0042 -0.1625 0.9867 -0.0027 -0.001 0.0037 -0.365 -0.134 0.499 -0.13 -0.048 0.178 -0.122 -0.045 0.166 13 C 13 -0.1261 -0.2107 0.9694 0.2894 0.9269 0.2391 0.9489 -0.3107 0.0559 -5.0E-4 -3.0E-4 8.0E-4 -0.268 -0.175 0.442 -0.095 -0.062 0.158 -0.089 -0.058 0.147 14 H 1 -0.085 -0.3081 0.9475 -0.2746 0.9214 0.275 0.9578 0.2368 0.1629 -7.0E-4 -6.0E-4 0.0013 -0.378 -0.337 0.715 -0.135 -0.12 0.255 -0.126 -0.113 0.239 15 H 1 -0.0934 0.9753 0.2001 -0.0804 -0.2077 0.9749 0.9924 0.0749 0.0978 -6.0E-4 -3.0E-4 9.0E-4 -0.328 -0.173 0.5 -0.117 -0.062 0.178 -0.109 -0.058 0.167 16 H 1 0.3457 0.6928 0.6329 -0.0423 -0.6623 0.748 0.9374 -0.2854 -0.1996 -0.1521 0.0269 0.1251 -20.405 3.615 16.791 -7.281 1.29 5.991 -6.807 1.206 5.601 17 C 13 0.8483 0.0073 -0.5295 0.3773 0.6933 0.614 -0.3716 0.7206 -0.5854 -0.5902 -0.3946 0.9849 -79.205 -52.954 132.159 -28.262 -18.895 47.157 -26.42 -17.664 44.083 18 C 13 0.7212 0.3073 0.6208 -0.5284 0.8236 0.2062 -0.4479 -0.4767 0.7564 -0.0407 -0.0286 0.0693 -5.461 -3.834 9.294 -1.949 -1.368 3.316 -1.822 -1.279 3.1 19 C 13 -0.1038 0.908 0.406 0.9854 0.0386 0.1658 -0.1348 -0.4173 0.8987 -0.0111 -0.002 0.0131 -5.907 -1.083 6.99 -2.108 -0.386 2.494 -1.971 -0.361 2.332 20 H 1 -0.4398 0.7971 0.4138 0.4816 -0.1796 0.8578 0.7581 0.5766 -0.3048 -0.012 -0.0077 0.0197 -6.404 -4.093 10.496 -2.285 -1.46 3.745 -2.136 -1.365 3.501 21 H 1 PT1757.300S Mon Nov 4 14:35:22 2024 -10.25190 -10.24831 -10.24179 -10.22908 -10.22892 -10.22852 -10.22827 -10.22776 -10.22759 -10.22679 -10.21707 -0.89006 -0.84569 -0.79767 -0.76921 -0.74949 -0.71545 -0.64091 -0.62076 -0.58405 -0.53595 -0.51731 -0.48528 -0.46992 -0.45570 -0.44811 -0.43538 -0.43122 -0.42827 -0.39876 -0.39242 -0.38579 -0.35371 -0.34982 -0.32383 -0.27489 -0.26998 -0.23870 -0.23125 -0.03951 -0.01119 -0.00005 0.06024 0.06692 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3.01979 3.02081 3.02613 3.03213 3.03768 3.06219 3.06547 3.07099 3.08658 3.09011 3.10253 3.11837 3.12637 3.14013 3.15589 3.16577 3.17592 3.18008 3.19274 3.19748 3.21435 3.22587 3.23582 3.24068 3.24335 3.26478 3.27463 3.28889 3.30936 3.31387 3.31784 3.33068 3.33840 3.35234 3.35963 3.38065 3.38597 3.38735 3.40319 3.40628 3.41606 3.41682 3.44129 3.45574 3.46976 3.47303 3.48297 3.49028 3.49495 3.51269 3.52314 3.52585 3.54804 3.55808 3.56708 3.58228 3.58995 3.62770 3.62821 3.63525 3.65364 3.65903 3.68856 3.69594 3.71224 3.72038 3.72655 3.74418 3.76895 3.77636 3.78264 3.79368 3.79588 3.80598 3.81355 3.81739 3.83617 3.85014 3.85432 3.86423 3.87563 3.88295 3.89723 3.92679 3.92890 3.94283 3.95927 3.96851 3.97804 3.98549 4.00916 4.01861 4.04385 4.05723 4.07573 4.08171 4.09927 4.10276 4.10782 4.12644 4.13370 4.15152 4.16308 4.16503 4.18463 4.19819 4.21382 4.22481 4.22731 4.25261 4.25661 4.27016 4.27249 4.29243 4.30231 4.31670 4.32786 4.33241 4.34377 4.34975 4.35371 4.40648 4.41187 4.43443 4.43945 4.47858 4.48383 4.50849 4.53423 4.56395 4.59168 4.61020 4.64851 4.65642 4.66631 4.66762 4.69664 4.72206 4.73165 4.75423 4.76096 4.76551 4.77898 4.79969 4.81670 4.82560 4.85366 4.88467 4.89301 4.90504 4.93863 4.94673 4.95691 4.98514 4.99692 5.01852 5.04088 5.05836 5.07585 5.10613 5.14550 5.17324 5.19109 5.20254 5.25196 5.25556 5.28607 5.30441 5.33475 5.34126 5.34963 5.37245 5.38719 5.41920 5.43096 5.44742 5.45916 5.46500 5.53348 5.60458 5.62019 5.62951 5.65150 5.67015 5.71698 5.73254 5.79941 5.88216 5.99973 6.06440 6.19412 6.20318 6.69083 22.62798 22.73935 22.99098 23.14989 23.25149 23.25972 23.31520 23.33233 23.56103 23.64609 24.12587 2-A. 0.3687 0.4709 -1.0179 1.1806 -53.1693 -60.2308 -70.1772 1.4655 -3.4805 0.3580 8.0231 0.9617 -8.9847 1.4655 -3.4805 0.3580 6.2337 3.2556 -1.3975 -10.3954 4.9733 -17.8367 5.1041 -1.2944 -4.8367 -0.7382 -2025.9392 -480.5287 -159.3462 17.8103 -47.9589 11.8784 3.7125 -12.7669 -3.3935 -444.6631 -453.8473 -117.2534 24.1867 -6.1721 -2.3696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 FUNES 2024-11-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-425.3466054 S2=0.766028 S2-1=0. S2A=0.750121 RMSD=9.080e-09 Dipole=-0.2606824,-0.0977063,0.3718048 Quadrupole=-2.3083594,2.0635798,0.2447796,0.8046867,4.5468104,-4.7081333 PG=C01 [X(C11H11)] 0 -2.2413484173 -0.6810773519 -1.1825342792 0 -5.0810603829 -2.1162388288 -0.0923949625 0 -6.1703902003 -2.0871937057 -0.1825362055 0 -4.6431738966 -2.9984230633 0.3816222008 0 -4.309721704 -1.1140586494 -0.5496654069 0 -4.8898500228 0.0607452131 -1.2632520819 0 -6.018485274 -0.0723068386 -2.0879572356 0 -4.3168370763 1.3340022067 -1.1193330317 0 -6.5671381808 1.0352395085 -2.7315637053 0 -6.4626143233 -1.0588862524 -2.2408117409 0 -4.8664054717 2.44278156 -1.7621767362 0 -3.4376777075 1.4622987158 -0.4828071934 0 -5.9945149961 2.2979758364 -2.5698247299 0 -7.4431975476 0.9090634065 -3.3724040965 0 -4.4096261083 3.4265159523 -1.6293498899 0 -6.4231963495 3.1654505607 -3.0772799462 0 -2.8306934311 -1.1127894398 -0.3605384996 0 -2.2014409906 -1.5506831608 0.7175429678 0 -2.4483601574 -2.1054770336 2.0519051691 0 -3.4831780535 -1.8892568996 2.379687836 0 -2.3117937114 -3.1989568825 2.0586592903 0 -1.7570929971 -1.6803198536 2.7974332772