Gaussian 16 GINC-NODO02 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.4964,1.3143,-3.0772;-2.9535,3.0762,.4973;-3.6105,3.4134,1.3046;-2.2392,3.8023,.1015;-3.0425,1.8292,.0038;-4.029,.8567,.5576;-4.2307,.7354,1.9392;-4.7731,.0404,-.3043;-5.146,-.1854,2.4468;-3.643,1.3513,2.6243;-5.6969,-.8727,.2012;-4.6187,.1185,-1.383;-5.8812,-.9943,1.5792;-5.2788,-.2777,3.5275;-6.2704,-1.5,-.4854;-6.5951,-1.7199,1.9763;-2.184,1.3665,-1.105;-2.2357,1.7519,-2.3823;-3.1981,2.7199,-3.008;-3.9481,3.073,-2.2862;-2.6648,3.5976,-3.4089;-3.7207,2.2505,-3.8572; /usr/local/CompChem/Gaussian/g16/g16 Output=alk_rad_iso.log chk=alk_rad_iso.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 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 1.105 1.0941 1.0928 1.344 1.4918 1.4767 1.4015 1.4011 1.394 1.0927 1.3938 1.0924 1.3955 1.0928 1.3956 1.0926 1.0926 1.3352 1.5015 1.0992 1.1026 1.1021 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 5 1 1 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 18 18 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 18 17 19 19 20 21 22 21 22 22 117.0611 121.1392 121.7902 120.8167 121.8639 117.3183 121.1677 120.1724 118.6597 120.7012 119.4622 119.8153 120.7 119.3894 119.909 120.1622 119.7135 120.122 120.1835 119.7396 120.0746 119.5882 120.2128 120.1989 127.2502 117.4757 114.9644 127.5588 111.765 110.7778 110.5182 108.241 108.6171 106.7522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 3 4 4 2 2 17 17 2 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 1 1 1 17 17 17 2 2 2 2 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 18 18 18 5 5 5 5 6 6 6 6 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 19 19 19 6 17 6 17 7 8 7 8 18 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 1 19 20 21 22 20 21 22 -0.9447 178.6614 -179.7912 -0.1852 -43.0206 137.1321 137.3559 -42.4914 -69.7883 109.831 -179.3931 -1.0718 0.4564 178.7777 179.9487 0.4158 0.0977 -179.4353 -0.4197 179.0246 -178.7351 0.7092 -0.6907 179.8612 178.8398 -0.6083 -0.1757 179.6862 -179.6177 0.2442 0.7265 -179.1354 -179.8272 0.3109 178.7154 -1.6942 176.3481 -62.8564 55.2534 -3.2511 117.5445 -124.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 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 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00503 0.01633 0.01715 0.01868 0.01950 0.02064 0.02125 0.02141 0.02148 0.02158 0.02163 0.02214 0.02377 0.02635 0.03092 0.03407 0.05783 0.07123 0.07410 0.14548 0.15556 0.15960 0.16000 0.16000 0.16003 0.16008 0.16034 0.16056 0.16198 0.16418 0.19905 0.21981 0.22004 0.23099 0.23763 0.25158 0.28230 0.31773 0.33144 0.33402 0.33468 0.33698 0.33813 0.34349 0.34497 0.34509 0.34514 0.34516 0.34557 0.34636 0.41846 0.41994 0.45642 0.45967 0.46355 0.46692 0.48186 0.53466 0.68085 -1.20318495e-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 D42 2.08207 2.06359 2.06406 2.65038 2.83665 2.57576 2.64915 2.64992 2.63563 2.06463 2.63377 2.06603 2.63625 2.06490 2.63740 2.06488 2.06469 2.47007 2.84794 2.07699 2.08181 2.08200 2.06556 2.11464 2.10255 2.10485 2.11641 2.06192 2.10936 2.10438 2.06944 2.10586 2.09260 2.08460 2.10787 2.08503 2.09025 2.09952 2.08728 2.09637 2.09790 2.08849 2.09679 2.08577 2.09869 2.09872 3.13301 2.06571 2.02566 2.19181 1.95103 1.92603 1.92342 1.89657 1.89598 1.86858 -0.05587 3.08368 3.11786 -0.02578 -0.59213 2.55249 2.55145 -0.58712 -1.57198 1.56761 3.14044 -0.01865 -0.00411 3.11998 -3.14042 -0.00786 0.00413 3.13668 0.00108 3.13565 -3.12309 0.01148 -0.00110 3.13574 -3.13363 0.00321 0.00202 3.14146 -3.13251 0.00693 -0.00201 -3.14145 -3.13882 0.00492 3.11662 -0.03006 -3.13940 -1.02656 1.03350 0.00718 2.12002 -2.10310 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -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 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00008 0.00007 0.00004 0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 -0.00027 -0.00027 -0.00028 -0.00024 -0.00025 -0.00026 0.00001 0.00000 -0.00000 -0.00006 -0.00000 0.00010 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00012 0.00000 0.00012 0.00003 0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00015 0.00026 0.00002 0.00014 0.00004 -0.00000 -0.00007 -0.00011 -0.00018 -0.00007 -0.00005 -0.00009 -0.00001 -0.00005 0.00004 0.00010 0.00000 0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00005 0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 0.00007 0.00008 0.00008 0.00006 -0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00006 -0.00001 0.00008 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00000 0.00005 -0.00003 -0.00002 0.00002 -0.00007 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00015 0.00001 0.00014 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00023 0.00033 0.00006 0.00016 0.00002 -0.00004 -0.00008 -0.00014 -0.00014 -0.00004 -0.00009 -0.00011 -0.00003 -0.00005 0.00009 0.00012 0.00003 0.00006 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00005 0.00004 -0.00005 -0.00004 -0.00005 -0.00004 0.00002 0.00010 -0.00019 -0.00020 -0.00022 -0.00026 -0.00027 -0.00030 2.08209 2.06359 2.06405 2.65032 2.83664 2.57584 2.64914 2.64995 2.63565 2.06463 2.63375 2.06602 2.63624 2.06490 2.63741 2.06488 2.06469 2.47008 2.84789 2.07699 2.08181 2.08199 2.06561 2.11461 2.10253 2.10488 2.11634 2.06196 2.10937 2.10437 2.06944 2.10586 2.09259 2.08460 2.10787 2.08503 2.09025 2.09951 2.08727 2.09638 2.09790 2.08849 2.09679 2.08578 2.09869 2.09871 3.13306 2.06556 2.02567 2.19195 1.95106 1.92603 1.92343 1.89655 1.89598 1.86856 -0.05565 3.08400 3.11792 -0.02562 -0.59211 2.55245 2.55137 -0.58726 -1.57212 1.56757 3.14035 -0.01877 -0.00414 3.11992 -3.14033 -0.00774 0.00416 3.13675 0.00107 3.13564 -3.12307 0.01149 -0.00109 3.13575 -3.13365 0.00319 0.00206 3.14149 -3.13246 0.00697 -0.00206 -3.14148 -3.13887 0.00488 3.11664 -0.02997 -3.13959 -1.02676 1.03328 0.00691 2.11974 -2.10340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.001037 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.412132e-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 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 1.1018 1.092 1.0923 1.4025 1.5011 1.363 1.4019 1.4023 1.3947 1.0926 1.3937 1.0933 1.395 1.0927 1.3957 1.0927 1.0926 1.3071 1.5071 1.0991 1.1016 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 1 1 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 18 18 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 18 17 19 19 20 21 22 21 22 22 118.348 121.1599 120.4672 120.5993 121.2613 118.1393 120.8575 120.572 118.5703 120.6569 119.897 119.4386 120.7722 119.4634 119.7623 120.2934 119.5921 120.1132 120.2006 119.6615 120.1373 119.5061 120.2462 120.2476 179.5085 118.3563 116.0615 125.5816 111.7859 110.3536 110.2036 108.6657 108.6315 107.0618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 3 4 4 2 2 17 17 2 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 1 1 1 17 17 2 2 2 2 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 18 18 5 5 5 5 6 6 6 6 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 19 19 6 17 6 17 7 8 7 8 18 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 1 19 20 21 22 20 21 -3.2012 176.6816 178.64 -1.4772 -33.9263 146.2468 146.1873 -33.6397 -90.0679 89.8177 179.9341 -1.0688 -0.2356 178.7616 -179.9326 -0.4504 0.2365 179.7188 0.0618 179.6594 -178.94 0.6577 -0.0632 179.6644 -179.5439 0.1837 0.1157 179.9925 -179.4799 0.3969 -0.115 -179.9917 -179.8413 0.2819 178.5693 -1.7225 -179.8746 -58.8177 59.2152 0.4113 121.4681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0124114704 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.4964,1.3143,-3.0772;-2.9535,3.0762,.4973;-3.6105,3.4134,1.3046;-2.2392,3.8023,.1015;-3.0425,1.8292,.0038;-4.029,.8567,.5576;-4.2307,.7354,1.9392;-4.7731,.0404,-.3043;-5.146,-.1854,2.4468;-3.643,1.3513,2.6243;-5.6969,-.8727,.2012;-4.6187,.1185,-1.383;-5.8812,-.9943,1.5792;-5.2788,-.2777,3.5275;-6.2704,-1.5,-.4854;-6.5951,-1.7199,1.9763;-2.184,1.3665,-1.105;-2.2357,1.7519,-2.3823;-3.1981,2.7199,-3.008;-3.9481,3.073,-2.2862;-2.6648,3.5976,-3.4089;-3.7207,2.2505,-3.8572; 0.000000 4.243144 0.000000 5.298659 1.094125 0.000000 4.104377 1.092804 1.865273 0.000000 3.485424 1.344019 2.127056 2.132630 0.000000 4.453656 2.467004 2.696229 3.476754 1.491790 0.000000 5.742464 3.031404 2.821154 4.092579 2.520696 1.401538 0.000000 4.477494 3.628943 3.913748 4.553809 2.507877 1.401076 2.410578 0.000000 6.788420 4.386958 4.076010 5.463696 3.801482 2.429554 1.394042 2.785432 0.000000 6.092307 2.823930 2.448410 3.787169 2.730544 2.159808 1.092692 3.401824 2.156867 0.000000 5.759725 4.817350 4.892934 5.815568 3.792680 2.428923 2.785031 1.393795 2.412107 3.877595 0.000000 3.748179 3.880220 4.369911 4.629923 2.708129 2.158402 3.401237 1.092443 3.877817 4.304668 2.157440 0.000000 6.799832 5.129354 4.965789 6.201215 4.302531 2.810794 2.417785 2.417893 1.395498 3.406390 1.395572 3.406868 0.000000 7.775789 5.083078 4.620483 6.133809 4.675080 3.416030 2.155829 3.878122 1.092755 2.479001 3.404818 4.970467 2.161501 0.000000 6.117835 5.736557 5.866875 6.686468 4.662768 3.415501 3.877643 2.155780 3.404373 4.970205 1.092625 2.480541 2.160954 4.310473 0.000000 7.793577 6.200825 5.975725 7.278943 5.395082 3.903370 3.408841 3.408724 2.162338 4.308924 2.162257 4.309324 1.092600 2.493703 2.492702 0.000000 2.089301 2.466265 3.468561 2.718802 1.476692 2.535358 3.722146 3.017098 4.878183 4.004538 4.365800 2.750027 5.142689 5.808700 5.029796 6.203001 0.000000 1.104963 3.249741 4.271272 3.220732 2.520002 3.558129 4.867122 3.699396 5.961794 5.216020 5.053982 3.057034 6.043572 6.950222 5.518299 7.074931 1.335229 0.000000 2.208156 3.531824 4.387448 3.429271 3.144580 4.107936 5.429492 4.119452 6.479932 5.813214 5.426713 3.380223 6.483541 7.485152 5.797365 7.489572 2.545899 1.501511 0.000000 3.119191 2.955826 3.622667 3.025389 2.758836 3.606343 4.837208 3.715544 5.869716 5.212500 4.981372 3.161461 5.934754 6.840860 5.435840 6.938819 2.723915 2.164887 1.099192 0.000000 2.586258 3.951451 4.811023 3.542038 3.862240 5.010692 6.264766 5.170812 7.399814 6.511735 6.496940 4.475109 7.504160 8.364542 6.894402 8.527803 3.243090 2.155161 1.102554 1.783969 0.000000 2.536180 4.497952 5.292302 4.502641 3.942645 4.639803 6.012803 4.314459 6.906859 6.543986 5.489056 3.387229 6.689566 7.959436 5.651155 7.619363 3.273789 2.151529 1.102062 1.787795 1.769357 0.000000 2.3748891 0.6836739 0.5750327 -10.30316 -10.30291 -10.30270 -10.30233 -10.30209 -10.29433 -0.96096 -0.91578 -0.86516 -0.83868 -0.82167 -0.77213 -0.71262 -0.69276 -0.66562 -0.61918 -0.58036 -0.54709 -0.54197 -0.53326 -0.52400 -0.50857 -0.50380 -0.49035 -0.47084 -0.46344 -0.44356 -0.42648 -0.42339 -0.39132 -0.34535 -0.33529 -0.32912 -0.30176 0.03554 0.05629 0.07753 0.12394 0.14850 0.16548 0.18665 0.19988 0.20653 0.21073 0.21898 0.22956 0.23293 0.24311 0.25272 0.25522 0.30503 0.34349 0.35277 0.36886 0.37713 0.37980 0.39058 0.41801 0.43561 0.45299 0.47892 0.48860 0.49459 0.49920 0.52668 0.53047 0.55467 0.55965 0.57115 0.57626 0.58396 0.58655 0.59957 0.60533 0.63088 0.63773 0.64462 0.65838 0.67509 0.68185 0.69069 0.70429 0.71208 0.73408 0.73669 0.74480 0.74993 0.75889 0.76045 0.77591 0.78189 0.78535 0.79205 0.79693 0.79736 0.80649 0.83150 0.83524 0.84463 0.85632 0.86913 0.89435 0.91249 0.92981 0.96310 0.97757 1.02010 1.04452 1.05185 1.11390 1.15876 1.19068 1.23085 1.25348 1.28307 1.29965 1.33059 1.35005 1.35432 1.37635 1.38333 1.39916 1.44319 1.44869 1.49861 1.60229 1.62551 1.63063 1.66512 1.69273 1.72452 1.75640 1.76687 1.76941 1.77963 1.80293 1.81346 1.82642 1.83354 1.83972 1.84675 1.86219 1.87764 1.88544 1.89232 1.90728 1.91491 1.94388 1.95217 1.97330 1.98753 1.99013 1.99703 2.03417 2.03534 2.06341 2.07035 2.07962 2.13846 2.16462 2.19508 2.20524 2.23041 2.23838 2.24257 2.27802 2.30503 2.31822 2.35581 2.36023 2.39081 2.39347 2.40536 2.41115 2.43316 2.46641 2.48321 2.51018 2.52593 2.60199 2.63385 2.64112 2.68465 2.71627 2.71894 2.73662 2.78600 2.81870 2.82421 2.82667 2.86339 2.93863 2.95145 2.96297 2.97300 3.02629 3.07789 3.10486 3.14362 3.18755 3.22516 3.31362 3.39752 3.72744 -10.32508 -10.31281 -10.30883 -10.30802 -10.30333 -10.30291 -10.30271 -10.30250 -10.30246 -10.30219 -10.29318 -0.96020 -0.90838 -0.86150 -0.83880 -0.81871 -0.75664 -0.71009 -0.69254 -0.66090 -0.61683 -0.57763 -0.54536 -0.53914 -0.52624 -0.51849 -0.50447 -0.49513 -0.49107 -0.46704 -0.46321 -0.43973 -0.42415 -0.42035 -0.37881 -0.33802 -0.33360 -0.31023 -0.02543 0.04447 0.05625 0.08929 0.13514 0.14881 0.16606 0.18811 0.20033 0.20856 0.21166 0.22056 0.22990 0.23343 0.24396 0.25328 0.25581 0.30915 0.34461 0.35362 0.36928 0.37819 0.38111 0.39356 0.42051 0.43787 0.45909 0.48026 0.49140 0.49678 0.50472 0.53045 0.53220 0.55608 0.56509 0.57610 0.58318 0.58828 0.59795 0.60257 0.61246 0.63395 0.64359 0.64903 0.66027 0.68020 0.68532 0.69263 0.70769 0.71574 0.73689 0.73859 0.74637 0.75278 0.75968 0.76136 0.77833 0.78293 0.78731 0.79430 0.79659 0.79999 0.80796 0.83232 0.83596 0.84562 0.85877 0.87176 0.89494 0.91426 0.93086 0.96704 0.98030 1.02333 1.04669 1.05406 1.11607 1.15910 1.19312 1.23272 1.25482 1.28341 1.30614 1.33074 1.35084 1.35572 1.37771 1.38373 1.39963 1.45121 1.45635 1.50668 1.60235 1.62554 1.63178 1.66737 1.69470 1.72870 1.76286 1.76705 1.77348 1.78903 1.81053 1.81375 1.82845 1.83658 1.84030 1.84700 1.86316 1.87760 1.88732 1.89387 1.90947 1.92443 1.95076 1.96741 1.97817 1.99042 2.00049 2.00754 2.03554 2.03769 2.06470 2.07062 2.07960 2.14716 2.16758 2.19945 2.21282 2.23147 2.23865 2.25244 2.28575 2.30926 2.32335 2.35903 2.36442 2.39124 2.39587 2.41062 2.41731 2.43300 2.47220 2.48704 2.51322 2.53031 2.60880 2.63483 2.64217 2.68769 2.71799 2.72020 2.73703 2.79056 2.81869 2.82542 2.83936 2.86684 2.94432 2.95425 2.96413 2.97397 3.02761 3.08205 3.11222 3.14596 3.19351 3.22621 3.31766 3.40208 3.72750 -1.1006 1.1100 -0.4097 1.6160 -58.6837 -58.7178 -54.6265 0.0892 -0.1122 -1.7538 -1.3411 -1.3751 2.7162 0.0892 -0.1122 -1.7538 736.4592 -170.1156 1.0327 234.7181 -94.7386 7.2554 215.7213 -50.6215 -1.8840 7.3831 -6618.6220 -1115.5639 -1105.5985 767.4856 204.7724 418.5489 245.4313 214.0154 210.5045 -1246.1705 -1159.6484 -368.5857 39.4343 82.8534 129.4152 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.3966,1.4387,-2.555;-2.9212,3.1723,.966;-3.3343,3.2659,1.9726;-2.258,3.9601,.6023;-3.2595,2.09,.1406;-4.1463,.9902,.6476;-4.1003,.591,1.9907;-5.0374,.3371,-.216;-4.9272,-.4305,2.4577;-3.3997,1.0711,2.6779;-5.8637,-.6836,.2507;-5.0886,.6398,-1.2653;-5.8127,-1.071,1.5906;-4.873,-.7316,3.5067;-6.5553,-1.1765,-.4369;-6.46,-1.8712,1.9572;-2.7984,2.0055,-1.1393;-2.3653,1.93,-2.3703;-3.0831,2.4567,-3.5863;-4.0375,2.9334,-3.322;-2.4552,3.1929,-4.1129;-3.2833,1.637,-4.2947; 0.000000 4.210395 0.000000 5.252805 1.092004 0.000000 4.131330 1.092254 1.875682 0.000000 3.340745 1.402522 2.178184 2.171079 0.000000 4.244899 2.522634 2.755650 3.519751 1.501092 0.000000 5.356504 3.017167 2.782497 4.083307 2.525306 1.401872 0.000000 4.465482 3.730067 4.033356 4.639104 2.522083 1.402279 2.410784 0.000000 6.409856 4.385085 4.054139 5.463088 3.808344 2.429895 1.394717 2.783838 0.000000 5.615183 2.752088 2.306189 3.736028 2.737818 2.164666 1.092556 3.405170 2.153320 0.000000 5.686117 4.902840 4.996146 5.889807 3.806235 2.430784 2.785981 1.393729 2.410779 3.878376 0.000000 3.991615 4.011136 4.522955 4.746008 2.724897 2.160984 3.402978 1.093294 3.877111 4.311224 2.156517 0.000000 6.556410 5.172574 5.009646 6.238983 4.314313 2.813226 2.419568 2.418114 1.395045 3.404917 1.395653 3.406893 0.000000 7.317079 5.050180 4.549812 6.106254 4.679284 3.415646 2.155087 3.876498 1.092699 2.471321 3.403706 4.969783 2.160954 0.000000 6.159409 5.838337 5.992912 6.777314 4.676110 3.416703 3.878643 2.154935 3.403771 4.971054 1.092686 2.477189 2.161746 4.310430 0.000000 7.546772 6.240306 6.013275 7.314175 5.406901 3.905814 3.410469 3.409228 2.162276 4.306057 2.162838 4.309305 1.092588 2.493627 2.494645 0.000000 2.071339 2.410194 3.399952 2.673193 1.363033 2.457850 3.673271 2.940978 4.837814 3.975615 4.308114 2.669446 5.099310 5.777630 4.973202 6.166390 0.000000 1.101783 3.603238 4.645843 3.601266 2.670111 3.628112 4.880719 3.784009 5.953542 5.224115 5.093108 3.209690 6.048042 6.921805 5.562778 7.067016 1.307103 0.000000 2.223548 4.611041 5.623044 4.526041 3.748987 4.605145 5.968114 4.435238 6.947404 6.423354 5.684754 3.565171 6.833392 7.979929 5.930883 7.801571 2.504429 1.507065 0.000000 3.129994 4.437362 5.351397 4.429540 3.647719 4.421080 5.806502 4.169887 6.746265 6.314504 5.402056 3.255047 6.581751 7.794930 5.617325 7.538046 2.675882 2.169968 1.099093 0.000000 2.573917 5.100296 6.149057 4.781231 4.467121 5.511342 6.835972 5.478138 7.900183 7.176936 6.759237 4.643542 7.872961 8.905380 7.029670 8.861721 3.220232 2.154015 1.101646 1.787920 0.000000 2.574040 5.492132 6.475698 5.516216 4.458419 5.058688 6.424038 4.626368 7.250678 6.996481 5.718861 3.664895 6.954720 8.306604 5.788369 7.841293 3.213617 2.152196 1.101744 1.787617 1.771917 0.000000 2.1268976 0.6647776 0.5291205 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 0.7855 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 0.01504 0.05882 -0.00268 -0.00382 0.00279 0.01015 -0.00612 -0.00596 0.00200 0.00031 0.00180 0.00028 -0.00251 -0.00013 -0.00014 0.00021 0.51842 -0.00538 0.05414 -0.00103 -0.00253 -0.00251 67.22962 66.12171 -11.95992 -17.09152 3.13618 11.41475 -6.88526 -6.69473 2.24356 1.36811 2.02284 1.23313 -2.82613 -0.56011 -0.61401 0.94835 582.80149 -6.04552 60.86552 -4.58916 -11.28899 -11.24038 23.98920 23.59387 -4.26760 -6.09868 1.11907 4.07307 -2.45683 -2.38885 0.80056 0.48817 0.72180 0.44001 -1.00843 -0.19986 -0.21909 0.33839 207.95807 -2.15719 21.71833 -1.63753 -4.02819 -4.01085 22.42539 22.05583 -3.98940 -5.70112 1.04612 3.80755 -2.29668 -2.23312 0.74837 0.45635 0.67475 0.41133 -0.94270 -0.18683 -0.20481 0.31634 194.40165 -2.01657 20.30255 -1.53078 -3.76560 -3.74939 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.011433 0.043824 0.006179 0.004024 -0.022531 0.010425 -0.006162 0.006722 0.002000 -0.001552 0.003756 0.008237 -0.003959 -0.000250 0.001150 -0.000022 0.203369 -0.043387 0.002198 0.001142 -0.002531 -0.001796 -0.010709 -0.133269 -0.015422 0.004463 0.041843 0.000062 -0.002628 -0.011088 0.001534 -0.001068 0.001556 -0.002116 -0.003149 -0.000546 0.000019 -0.000461 0.207531 -0.065888 0.007148 -0.002386 0.002467 -0.002225 0.022142 0.089445 0.009243 -0.008487 -0.019311 -0.010487 0.008791 0.004366 -0.003533 0.002620 -0.005312 -0.006121 0.007108 0.000796 -0.001169 0.000483 -0.410900 0.109274 -0.009347 0.001244 0.000065 0.004021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.000473 -0.064879 -0.013054 0.013835 0.014684 -0.009422 0.013355 0.014425 -0.005632 0.000826 -0.004546 0.005045 0.011866 0.000109 0.001220 0.000286 -0.497405 -0.106933 -0.045893 -0.007271 0.001425 -0.000186 -0.003296 0.215668 -0.011799 -0.001580 -0.142995 -0.008746 0.001325 -0.002308 -0.001227 -0.003194 -0.000258 0.002653 -0.001635 -0.001056 0.000101 -0.000125 0.236671 -0.004277 0.031241 0.001948 0.000266 0.006057 -0.005957 -0.059256 0.008574 -0.006974 0.086328 -0.003076 -0.003723 -0.001515 -0.001131 -0.002542 -0.000404 0.000902 0.000352 -0.000692 0.000227 0.000127 -0.175184 -0.064598 -0.034127 -0.001568 -0.005748 0.000591 0.6937 0.695 0.189 0.714 -0.6981 -0.0534 -0.0948 -0.172 0.9805 -0.0119 -0.0116 0.0235 -6.327 -6.215 12.542 -2.257 -2.218 4.475 -2.11 -2.073 4.183 1 H 1 0.6091 0.7065 -0.3603 -0.442 0.6796 0.5855 0.6585 -0.1974 0.7262 -0.159 -0.1421 0.3011 -21.335 -19.072 40.407 -7.613 -6.805 14.418 -7.116 -6.362 13.478 2 C 13 0.3818 0.9179 -0.1082 0.6528 -0.1849 0.7346 -0.6543 0.3511 0.6698 -0.0219 -0.0034 0.0253 -11.664 -1.815 13.479 -4.162 -0.647 4.81 -3.891 -0.605 4.496 3 H 1 -0.4017 0.5861 0.7037 0.63 -0.3808 0.6768 0.6646 0.7152 -0.2163 -0.0134 -0.006 0.0194 -7.146 -3.219 10.366 -2.55 -1.149 3.699 -2.384 -1.074 3.458 4 H 1 0.6401 -0.3069 0.7043 0.5521 0.8213 -0.1439 -0.5343 0.4809 0.6952 -0.1869 0.0366 0.1503 -25.08 4.91 20.17 -8.949 1.752 7.197 -8.366 1.638 6.728 5 C 13 0.4082 0.3908 0.825 0.2701 0.8116 -0.5181 0.872 -0.4343 -0.2257 -0.0163 -0.0011 0.0174 -2.184 -0.149 2.332 -0.779 -0.053 0.832 -0.728 -0.05 0.778 6 C 13 0.74 -0.6605 -0.1269 0.5462 0.48 0.6865 -0.3925 -0.5774 0.716 -0.0183 0.0072 0.0111 -2.457 0.972 1.485 -0.877 0.347 0.53 -0.819 0.324 0.495 7 C 13 -0.4866 0.8736 0.0085 0.2146 0.11 0.9705 0.8469 0.474 -0.241 -0.0191 0.0037 0.0155 -2.568 0.494 2.074 -0.916 0.176 0.74 -0.857 0.165 0.692 8 C 13 0.5174 0.5315 0.6707 -0.4586 -0.4895 0.7417 0.7225 -0.6913 -0.0095 -0.0054 -0.002 0.0074 -0.721 -0.272 0.994 -0.257 -0.097 0.355 -0.241 -0.091 0.331 9 C 13 0.7821 0.3083 0.5416 -0.4583 0.8735 0.1646 -0.4224 -0.3769 0.8243 -0.0034 -0.002 0.0054 -1.835 -1.057 2.891 -0.655 -0.377 1.032 -0.612 -0.352 0.964 10 H 1 0.084 0.1127 0.9901 0.6129 0.7776 -0.1406 0.7857 -0.6186 0.0037 -0.0054 -0.002 0.0073 -0.722 -0.262 0.984 -0.258 -0.094 0.351 -0.241 -0.087 0.328 11 C 13 -0.1762 3.0E-4 0.9844 -0.3642 0.929 -0.0655 0.9145 0.37 0.1636 -0.0066 -0.0042 0.0108 -3.519 -2.218 5.737 -1.256 -0.791 2.047 -1.174 -0.74 1.914 12 H 1 0.7193 -0.6919 0.0627 0.2941 0.3851 0.8748 0.6294 0.6107 -0.4805 -0.0155 0.0067 0.0088 -2.082 0.901 1.181 -0.743 0.321 0.422 -0.695 0.3 0.394 13 C 13 0.6119 0.569 0.5494 -0.6294 0.771 -0.0974 -0.479 -0.2861 0.8299 -0.0011 -5.0E-4 0.0016 -0.585 -0.292 0.877 -0.209 -0.104 0.313 -0.195 -0.097 0.293 14 H 1 0.0988 -0.2719 0.9572 -0.5349 0.7967 0.2815 0.8391 0.5398 0.0667 -0.0012 -7.0E-4 0.0019 -0.652 -0.384 1.036 -0.233 -0.137 0.37 -0.218 -0.128 0.346 15 H 1 -0.4474 0.8815 -0.151 0.874 0.4667 0.1355 -0.1899 0.0714 0.9792 -6.0E-4 1.0E-4 5.0E-4 -0.335 0.059 0.276 -0.119 0.021 0.098 -0.112 0.02 0.092 16 H 1 -0.312 0.016 0.9499 0.6508 0.732 0.2014 0.6922 -0.6811 0.2389 -0.4916 -0.2829 0.7745 -65.967 -37.959 103.927 -23.539 -13.545 37.084 -22.004 -12.662 34.666 17 C 13 0.6333 0.7521 0.1826 0.7437 -0.526 -0.4126 0.2142 -0.3971 0.8924 -0.1716 0.0346 0.137 -23.029 4.646 18.383 -8.217 1.658 6.559 -7.682 1.55 6.132 18 C 13 0.6909 0.7173 0.0904 -0.4004 0.2755 0.874 -0.602 0.64 -0.4775 -0.0414 -0.0344 0.0758 -5.55 -4.618 10.168 -1.98 -1.648 3.628 -1.851 -1.541 3.392 19 C 13 0.6177 0.7864 0.0032 -0.2817 0.2174 0.9346 0.7342 -0.5782 0.3558 -0.0081 3.0E-4 0.0078 -4.324 0.156 4.168 -1.543 0.056 1.487 -1.442 0.052 1.39 20 H 1 -0.4052 0.6004 0.6895 0.9091 0.1848 0.3733 0.0967 0.7781 -0.6207 -0.0051 -0.0021 0.0072 -2.719 -1.138 3.857 -0.97 -0.406 1.376 -0.907 -0.38 1.286 21 H 1 -4.32998815e-01 4.36724485e-01 -1.61201891e-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 -0.001522893 0.001884800 0.000997284 0.003835382 0.009159843 0.003139485 -0.001271465 0.000152634 -0.001219451 0.001709137 -0.000870096 0.000168443 0.013795191 -0.021433201 -0.005950526 -0.000284212 -0.002444640 0.001302284 0.000615722 -0.000148241 0.000465854 0.000558870 -0.001623951 -0.000328250 -0.000560052 -0.000019339 0.000056101 -0.000050663 0.000147559 0.000272252 -0.000017144 -0.000312874 -0.000073736 -0.000270434 0.000078255 -0.000538997 -0.000452731 0.000592717 0.000127471 -0.000034802 0.000028357 -0.000029378 -0.000075523 0.000043572 -0.000075162 -0.000032594 0.000022961 0.000022615 -0.032570818 0.031602293 -0.003708199 0.019423102 -0.016575368 0.003023257 -0.003922087 0.000648797 0.001946783 -0.000199033 0.000277950 -0.000293486 0.000850456 -0.000789768 0.000485949 0.000476593 -0.000422261 0.000209408 0.032570818 0.007361302 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7928 0.8074 0.8039 0.8036 0.7974 0.7958 0.7956 0.7949 0.7950 0.7950 0.7950 0.7950 open 1 1 1 -425.256607318442 -425.256608151150 -0.000000832708 -425.256608206858 -0.000000055708 -425.256608208231 -0.000000001373 -425.256608208741 -0.000000000510 -425.256608208781 -0.000000000040 -425.256608208793 -0.000000000012 -425.256608208799 -0.000000000005 -425.256608209 8 0.7949 4.202432442568e+02 -2.027099505403e+03 6.596606793219e+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. 0.7949 (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 0.01861 0.13425 -0.01001 -0.00988 -0.08189 0.01631 -0.00766 -0.00665 0.00354 0.00046 0.00363 0.00049 -0.00386 -0.00019 -0.00021 0.00038 0.11709 -0.04758 0.06044 -0.00067 -0.00137 -0.00130 83.20183 150.92408 -44.73914 -44.14231 -92.06073 18.33674 -8.60575 -7.47460 3.98046 2.07337 4.08535 2.19614 -4.33604 -0.84644 -0.91970 1.70683 131.63205 -53.48631 67.94231 -2.99079 -6.13051 -5.79895 29.68848 53.85346 -15.96404 -15.75107 -32.84956 6.54300 -3.07074 -2.66712 1.42033 0.73983 1.45775 0.78364 -1.54721 -0.30203 -0.32817 0.60904 46.96959 -19.08524 24.24350 -1.06719 -2.18752 -2.06921 27.75314 50.34285 -14.92337 -14.72429 -30.70815 6.11648 -2.87057 -2.49326 1.32774 0.69160 1.36273 0.73255 -1.44635 -0.28234 -0.30678 0.56934 43.90773 -17.84111 22.66311 -0.99762 -2.04492 -1.93432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002647 0.319268 -0.005532 0.014209 -0.109794 0.006369 -0.009961 0.000751 0.002240 -0.003014 0.003939 0.004489 -0.005972 -0.000791 0.000720 -0.000327 0.324626 0.005056 -0.020096 0.000417 -0.002642 -0.003862 -0.005442 -0.095362 -0.038762 0.014725 0.024041 0.007120 0.002709 -0.009296 0.003195 0.002458 0.002636 0.000954 -0.004389 0.000196 0.000309 -0.000511 -0.056577 -0.060330 -0.023416 -0.004590 -0.001280 -0.001227 0.008088 -0.223906 0.044294 -0.028934 0.085753 -0.013489 0.007252 0.008545 -0.005435 0.000556 -0.006575 -0.005443 0.010361 0.000594 -0.001029 0.000838 -0.268049 0.055275 0.043512 0.004172 0.003921 0.005089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.002172 -0.450633 -0.022691 0.025679 0.126159 -0.011142 0.020560 0.021133 -0.008171 0.002768 -0.007276 0.006769 0.018505 0.000184 0.001149 0.000090 -0.338649 -0.045256 -0.007367 -0.004557 0.002016 0.000726 -0.006280 0.317567 -0.023249 -0.007541 -0.082137 -0.010373 0.010109 0.005234 -0.004004 -0.002980 -0.003406 0.000842 0.005160 -0.000722 0.000336 0.000611 0.265359 -0.012846 0.019978 0.004492 -0.001816 0.001762 0.002335 -0.207453 -0.001781 -0.030326 0.067176 0.002327 -0.009452 -0.011352 0.001653 -0.007176 0.003008 0.000767 -0.005643 -0.001241 0.000584 0.000187 -0.130780 -0.007499 -0.018447 -0.002926 -0.003657 0.003197 0.6224 0.7697 0.1422 0.6596 -0.6136 0.434 -0.4213 0.1764 0.8896 -0.0068 -0.0048 0.0115 -3.61 -2.539 6.149 -1.288 -0.906 2.194 -1.204 -0.847 2.051 1 H 1 0.4602 0.8637 0.2053 -0.4155 0.0053 0.9096 0.7845 -0.5039 0.3613 -0.3848 -0.3702 0.755 -51.635 -49.675 101.309 -18.425 -17.725 36.15 -17.224 -16.57 33.793 2 C 13 0.4889 0.8619 0.1341 0.7811 -0.5011 0.3725 -0.3883 0.0774 0.9183 -0.0519 -0.0021 0.054 -27.697 -1.101 28.798 -9.883 -0.393 10.276 -9.239 -0.367 9.606 3 H 1 -0.0994 0.4843 0.8692 0.7964 -0.485 0.3613 0.5965 0.7282 -0.3375 -0.045 -0.0048 0.0498 -23.994 -2.587 26.581 -8.562 -0.923 9.485 -8.003 -0.863 8.867 4 H 1 0.8027 -0.5008 0.3239 0.5963 0.6851 -0.4185 -0.0124 0.529 0.8485 -0.2216 0.0928 0.1288 -29.742 12.454 17.288 -10.613 4.444 6.169 -9.921 4.154 5.767 5 C 13 0.4278 0.1059 0.8977 0.5545 0.7536 -0.3531 0.7139 -0.6488 -0.2636 -0.0182 -0.0022 0.0203 -2.437 -0.291 2.728 -0.869 -0.104 0.973 -0.813 -0.097 0.91 6 C 13 0.7482 -0.5667 -0.345 0.4162 -0.0041 0.9093 0.5167 0.8239 -0.2327 -0.0302 0.0119 0.0183 -4.052 1.6 2.452 -1.446 0.571 0.875 -1.351 0.534 0.818 7 C 13 -0.576 0.7592 0.3029 0.4938 0.0278 0.8691 0.6514 0.6502 -0.391 -0.0299 0.0112 0.0187 -4.007 1.497 2.51 -1.43 0.534 0.896 -1.337 0.499 0.837 8 C 13 0.5602 0.3033 0.7709 0.4655 0.6544 -0.5958 -0.6852 0.6926 0.2254 -0.0077 -0.0041 0.0118 -1.032 -0.553 1.586 -0.368 -0.197 0.566 -0.344 -0.185 0.529 9 C 13 0.2381 0.5889 0.7723 0.9247 -0.3806 0.0051 0.297 0.713 -0.6352 -0.0058 -0.0042 0.01 -3.113 -2.225 5.338 -1.111 -0.794 1.905 -1.038 -0.742 1.78 10 H 1 0.1918 -0.1473 0.9703 0.6701 0.742 -0.0199 0.717 -0.6541 -0.241 -0.0077 -0.004 0.0117 -1.034 -0.539 1.573 -0.369 -0.192 0.561 -0.345 -0.18 0.525 11 C 13 -0.0141 -0.1029 0.9946 -0.6143 0.7857 0.0726 0.7889 0.61 0.0743 -0.0055 -0.0043 0.0098 -2.953 -2.277 5.23 -1.054 -0.813 1.866 -0.985 -0.76 1.745 12 H 1 0.7042 -0.6785 -0.2091 0.3588 0.086 0.9294 0.6127 0.7295 -0.304 -0.0253 0.0118 0.0135 -3.4 1.588 1.812 -1.213 0.567 0.647 -1.134 0.53 0.604 13 C 13 0.7396 0.3842 0.5526 -0.6244 0.6981 0.3504 -0.2512 -0.6042 0.7562 -0.0012 -6.0E-4 0.0018 -0.658 -0.316 0.974 -0.235 -0.113 0.348 -0.22 -0.105 0.325 14 H 1 0.0753 -0.3968 0.9148 0.6737 -0.6561 -0.34 0.7351 0.6419 0.218 -0.0013 -6.0E-4 0.0018 -0.67 -0.303 0.973 -0.239 -0.108 0.347 -0.223 -0.101 0.325 15 H 1 0.9144 -0.164 -0.37 0.103 0.9784 -0.1791 0.3914 0.1257 0.9116 -6.0E-4 -5.0E-4 0.0011 -0.315 -0.286 0.601 -0.112 -0.102 0.214 -0.105 -0.095 0.2 16 H 1 -0.3535 0.0083 0.9354 0.4445 0.8813 0.1601 0.823 -0.4724 0.3153 -0.3695 -0.2512 0.6207 -49.584 -33.703 83.287 -17.693 -12.026 29.719 -16.539 -11.242 27.782 17 C 13 0.459 0.8839 0.0895 0.8477 -0.4659 0.2534 -0.2657 0.0404 0.9632 -0.0846 0.0261 0.0585 -11.352 3.501 7.851 -4.051 1.249 2.801 -3.786 1.168 2.619 18 C 13 0.5099 0.8568 0.077 0.8154 -0.4529 -0.3606 0.2741 -0.2466 0.9296 -0.0295 -0.0248 0.0543 -3.953 -3.333 7.286 -1.411 -1.189 2.6 -1.319 -1.112 2.43 19 C 13 0.4972 0.8673 0.0265 -0.6521 0.3533 0.6708 0.5724 -0.3508 0.7412 -0.0073 -0.0017 0.009 -3.89 -0.926 4.816 -1.388 -0.33 1.718 -1.298 -0.309 1.606 20 H 1 0.7166 -0.6818 -0.147 0.6433 0.5647 0.5171 -0.2695 -0.4651 0.8432 -0.0042 -0.0023 0.0065 -2.234 -1.244 3.478 -0.797 -0.444 1.241 -0.745 -0.415 1.16 21 H 1 PT3988S Mon Nov 4 14:28:18 2024 -10.30307 -10.30293 -10.30267 -10.30243 -10.30163 -10.29506 -0.96107 -0.91618 -0.87041 -0.83873 -0.82390 -0.77312 -0.72145 -0.69363 -0.67640 -0.61911 -0.58355 -0.55992 -0.54372 -0.52641 -0.52256 -0.50571 -0.50092 -0.49214 -0.47652 -0.46551 -0.45257 -0.42910 -0.42359 -0.40837 -0.34482 -0.33416 -0.32460 -0.26360 0.03851 0.05766 0.09221 0.12760 0.15259 0.16978 0.18787 0.19844 0.20110 0.21601 0.22191 0.22785 0.23042 0.24281 0.25202 0.26168 0.31320 0.33213 0.35452 0.36182 0.37476 0.37767 0.38713 0.39846 0.42433 0.44164 0.44808 0.48426 0.49362 0.50309 0.52836 0.53219 0.55256 0.56164 0.56727 0.57270 0.58119 0.58573 0.60016 0.61771 0.62499 0.62958 0.65060 0.67183 0.68439 0.68954 0.69864 0.71194 0.73240 0.73322 0.73635 0.74615 0.75583 0.76269 0.76648 0.76760 0.77815 0.78416 0.78989 0.79822 0.81631 0.82966 0.83909 0.84911 0.85939 0.88072 0.89029 0.91270 0.92796 0.96105 0.96406 1.00221 1.02838 1.04425 1.09463 1.12438 1.16429 1.17515 1.23572 1.25012 1.28187 1.29966 1.33173 1.35955 1.36637 1.37227 1.38087 1.40687 1.44524 1.51055 1.55742 1.57771 1.60739 1.62567 1.65863 1.68294 1.69568 1.72655 1.74227 1.76493 1.77511 1.79373 1.79660 1.81354 1.82837 1.84231 1.84509 1.85595 1.86358 1.87284 1.88433 1.89290 1.91325 1.92642 1.95682 1.97972 1.98273 2.00036 2.00796 2.02372 2.03914 2.05580 2.07040 2.07918 2.09986 2.13820 2.18805 2.19273 2.21905 2.23268 2.24003 2.29395 2.29650 2.31152 2.33365 2.35044 2.37317 2.38375 2.39140 2.41941 2.43442 2.48555 2.49004 2.51217 2.53392 2.59376 2.63660 2.64996 2.68908 2.70739 2.72022 2.73674 2.76262 2.81973 2.82382 2.84879 2.88786 2.95686 2.96226 2.96751 3.01377 3.02136 3.10703 3.12274 3.21178 3.22345 3.26768 3.33273 3.48187 3.72955 -10.32878 -10.31604 -10.31352 -10.30663 -10.30326 -10.30299 -10.30268 -10.30251 -10.30186 -10.29610 -10.29407 -0.96033 -0.90848 -0.86683 -0.83887 -0.81922 -0.75806 -0.71419 -0.69281 -0.67147 -0.61751 -0.57825 -0.55660 -0.54225 -0.52428 -0.51670 -0.50444 -0.49375 -0.49181 -0.47225 -0.46313 -0.44941 -0.42855 -0.42298 -0.39018 -0.33964 -0.33362 -0.31256 -0.00127 0.04928 0.05711 0.09926 0.14006 0.15543 0.17506 0.19038 0.19910 0.20426 0.21732 0.22337 0.22837 0.23214 0.24394 0.25220 0.26322 0.31446 0.33257 0.35532 0.36338 0.37499 0.37812 0.38878 0.39989 0.42604 0.44220 0.45290 0.48458 0.49396 0.50464 0.52919 0.53642 0.55483 0.56534 0.56945 0.57663 0.58214 0.59332 0.60318 0.62721 0.63037 0.64797 0.65302 0.67143 0.68875 0.69230 0.70411 0.71789 0.73353 0.73607 0.73935 0.74999 0.75950 0.76441 0.76773 0.77044 0.77949 0.78445 0.78914 0.80033 0.81760 0.83003 0.84065 0.85122 0.86169 0.88164 0.89226 0.91450 0.92855 0.96246 0.96560 1.00558 1.03075 1.04529 1.09883 1.12609 1.16455 1.17693 1.23660 1.25098 1.28207 1.31594 1.33262 1.35983 1.36781 1.37335 1.38113 1.40725 1.44811 1.52150 1.56012 1.58391 1.60748 1.62564 1.66195 1.68536 1.70411 1.73361 1.75131 1.76659 1.79108 1.79677 1.80038 1.81326 1.82922 1.84261 1.84720 1.85639 1.86454 1.87417 1.88712 1.89563 1.91732 1.93640 1.96633 1.98428 1.99088 2.01001 2.01181 2.02676 2.04184 2.06275 2.07243 2.07943 2.10319 2.14593 2.19131 2.19543 2.21876 2.23271 2.24117 2.29686 2.30571 2.32621 2.34092 2.35597 2.37484 2.38402 2.39104 2.42049 2.43443 2.48913 2.49486 2.51812 2.53879 2.59597 2.63781 2.65273 2.69145 2.70766 2.72317 2.73819 2.76630 2.81971 2.82410 2.85243 2.89053 2.96220 2.96413 2.96998 3.01706 3.02254 3.10878 3.12618 3.21514 3.22840 3.27227 3.33468 3.48805 3.72959 -1.81546578e-02 -4.33530574e-02 -3.37476634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0461 -0.1102 -0.8578 0.8661 -63.5420 -63.8752 -53.0231 5.2098 1.9326 -2.9403 -3.3953 -3.7284 7.1237 5.2098 1.9326 -2.9403 767.5613 -206.5017 -7.7885 258.5469 -117.6546 -11.7674 221.5808 -56.6056 -0.5283 13.4369 -6826.2854 -1279.7326 -1297.3098 886.7960 329.3117 554.9678 266.7311 228.8037 210.1051 -1357.0667 -1257.4784 -412.3419 8.7117 72.6777 160.5938 0 -425.2566082 0.794949 0. 0.750697 8.637E-9 5.226E-5 -2.5242999,-2.7719735,5.2962734,3.8733681,1.4368135,-2.186008 C01 [X(C11H11)] -0.0181547 -0.0433531 -0.3374766 0.000001905 -0.000005356 0.000005473 -0.000000516 -0.000014522 -0.000020452 0.000003654 -0.000006201 0.000003555 -0.000000141 -0.000003512 -0.000002226 -0.000099896 -0.000124604 0.000036983 0.000008505 -0.000001858 0.000011003 0.000000202 0.000005014 -0.000005858 -0.000010859 -0.000004714 -0.000006047 -0.000007925 -0.000008002 -0.000001483 0.000003121 -0.000003025 -0.000000952 0.000001444 0.000006120 -0.000005662 0.000001098 -0.000000979 0.000002366 0.000005404 0.000002351 0.000005476 0.000001514 -0.000001759 -0.000001178 -0.000000887 -0.000000015 0.000000260 -0.000002750 0.000000982 -0.000000963 0.000192638 0.000290274 0.000016825 -0.000104452 -0.000130793 -0.000043127 0.000009743 -0.000008789 0.000009652 -0.000000622 0.000003256 -0.000000815 -0.000000617 0.000002292 -0.000000750 -0.000000565 0.000003839 -0.000002079 132.1177 AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.3966,1.4387,-2.555;-2.9212,3.1723,.966;-3.3343,3.2659,1.9726;-2.258,3.9601,.6023;-3.2595,2.09,.1406;-4.1463,.9902,.6476;-4.1003,.591,1.9907;-5.0374,.3371,-.216;-4.9272,-.4305,2.4577;-3.3997,1.0711,2.6779;-5.8637,-.6836,.2507;-5.0886,.6398,-1.2653;-5.8127,-1.071,1.5906;-4.873,-.7316,3.5067;-6.5553,-1.1765,-.4369;-6.46,-1.8712,1.9572;-2.7984,2.0055,-1.1393;-2.3653,1.93,-2.3703;-3.0831,2.4567,-3.5863;-4.0375,2.9334,-3.322;-2.4552,3.1929,-4.1129;-3.2833,1.637,-4.2947; Gaussian 16 GINC-NODO02 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.3966,1.4387,-2.555;-2.9212,3.1723,.966;-3.3343,3.2659,1.9726;-2.258,3.9601,.6023;-3.2595,2.09,.1406;-4.1463,.9902,.6476;-4.1003,.591,1.9907;-5.0374,.3371,-.216;-4.9272,-.4305,2.4577;-3.3997,1.0711,2.6779;-5.8637,-.6836,.2507;-5.0886,.6398,-1.2653;-5.8127,-1.071,1.5906;-4.873,-.7316,3.5067;-6.5553,-1.1765,-.4369;-6.46,-1.8712,1.9572;-2.7984,2.0055,-1.1393;-2.3653,1.93,-2.3703;-3.0831,2.4567,-3.5863;-4.0375,2.9334,-3.322;-2.4552,3.1929,-4.1129;-3.2833,1.637,-4.2947; 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_iso.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 18 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 20 21 22 1.1018 1.092 1.0923 1.4025 1.5011 1.363 1.4019 1.4023 1.3947 1.0926 1.3937 1.0933 1.395 1.0927 1.3957 1.0927 1.0926 1.3071 1.5071 1.0991 1.1016 1.1017 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 1 1 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 18 18 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 18 17 19 19 20 21 22 21 22 22 118.348 121.1599 120.4672 120.5993 121.2613 118.1393 120.8575 120.572 118.5703 120.6569 119.897 119.4386 120.7722 119.4634 119.7623 120.2934 119.5921 120.1132 120.2006 119.6615 120.1373 119.5061 120.2462 120.2476 179.5085 118.3563 116.0615 125.5816 111.7859 110.3536 110.2036 108.6657 108.6315 107.0618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3 3 4 4 2 2 17 17 2 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 5 5 1 1 1 17 17 17 2 2 2 2 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 18 18 18 5 5 5 5 6 6 6 6 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 19 19 19 6 17 6 17 7 8 7 8 18 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 1 19 20 21 22 20 21 22 -3.2012 176.6816 178.64 -1.4772 -33.9263 146.2468 146.1873 -33.6397 -90.0679 89.8177 179.9341 -1.0688 -0.2356 178.7616 -179.9326 -0.4504 0.2365 179.7188 0.0618 179.6594 -178.94 0.6577 -0.0632 179.6644 -179.5439 0.1837 0.1157 179.9925 -179.4799 0.3969 -0.115 -179.9917 -179.8413 0.2819 178.5693 -1.7225 -179.8746 -58.8177 59.2152 0.4113 121.4681 -120.499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00000 0.00169 0.00339 0.01504 0.01707 0.01829 0.01923 0.02108 0.02286 0.02363 0.02479 0.02524 0.02630 0.02766 0.02990 0.03065 0.03365 0.05217 0.05572 0.05678 0.09957 0.10540 0.10726 0.11293 0.11645 0.11887 0.12071 0.12134 0.12207 0.12521 0.14141 0.16145 0.16814 0.18285 0.19220 0.19598 0.19737 0.23549 0.29964 0.31694 0.33539 0.34045 0.34148 0.34455 0.34874 0.35196 0.36236 0.36349 0.36397 0.36487 0.36593 0.36687 0.37194 0.43051 0.43744 0.48875 0.49014 0.52491 0.54643 0.69474 Angle between NR and scaled steps= 0.15 degrees. Angle between quadratic step and forces= 88.37 degrees. 1 2 3 4 0.00152403 0.00024312 0.00000873 0.00000000 0.00646847 0.00000114 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D42 2.08207 2.06359 2.06406 2.65038 2.83665 2.57576 2.64915 2.64992 2.63563 2.06463 2.63377 2.06603 2.63625 2.06490 2.63740 2.06488 2.06469 2.47007 2.84794 2.07699 2.08181 2.08200 2.06556 2.11464 2.10255 2.10485 2.11641 2.06192 2.10936 2.10438 2.06944 2.10586 2.09260 2.08460 2.10787 2.08503 2.09025 2.09952 2.08728 2.09637 2.09790 2.08849 2.09679 2.08577 2.09869 2.09872 3.13301 2.06571 2.02566 2.19181 1.95103 1.92603 1.92342 1.89657 1.89598 1.86858 -0.05587 3.08368 3.11786 -0.02578 -0.59213 2.55249 2.55145 -0.58712 -1.57198 1.56761 3.14044 -0.01865 -0.00411 3.11998 -3.14042 -0.00786 0.00413 3.13668 0.00108 3.13565 -3.12309 0.01148 -0.00110 3.13574 -3.13363 0.00321 0.00202 3.14146 -3.13251 0.00693 -0.00201 -3.14145 -3.13882 0.00492 3.11662 -0.03006 -3.13940 -1.02656 1.03350 0.00718 2.12002 -2.10310 0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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2.02565 2.19185 1.95106 1.92607 1.92339 1.89655 1.89599 1.86856 -0.05568 3.08423 3.11792 -0.02536 -0.59192 2.55253 2.55130 -0.58743 -1.72258 1.41737 3.14023 -0.01887 -0.00416 3.11991 -3.14020 -0.00760 0.00419 3.13679 0.00108 3.13564 -3.12308 0.01148 -0.00113 3.13574 -3.13370 0.00317 0.00206 3.14151 -3.13246 0.00698 -0.00204 -3.14148 -3.13888 0.00486 -3.01619 0.12053 -3.13952 -1.02667 1.03337 0.00684 2.11969 -2.10345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.005474 0.001635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.695044e-07 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 -0.0112423591 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 4.210395 0.000000 5.252805 1.092004 0.000000 4.131330 1.092254 1.875682 0.000000 3.340745 1.402522 2.178184 2.171079 0.000000 4.244899 2.522634 2.755650 3.519751 1.501092 0.000000 5.356504 3.017167 2.782497 4.083307 2.525306 1.401872 0.000000 4.465482 3.730067 4.033356 4.639104 2.522083 1.402279 2.410784 0.000000 6.409856 4.385085 4.054139 5.463088 3.808344 2.429895 1.394717 2.783838 0.000000 5.615183 2.752088 2.306189 3.736028 2.737818 2.164666 1.092556 3.405170 2.153320 0.000000 5.686117 4.902840 4.996146 5.889807 3.806235 2.430784 2.785981 1.393729 2.410779 3.878376 0.000000 3.991615 4.011136 4.522955 4.746008 2.724897 2.160984 3.402978 1.093294 3.877111 4.311224 2.156517 0.000000 6.556410 5.172574 5.009646 6.238983 4.314313 2.813226 2.419568 2.418114 1.395045 3.404917 1.395653 3.406893 0.000000 7.317079 5.050180 4.549812 6.106254 4.679284 3.415646 2.155087 3.876498 1.092699 2.471321 3.403706 4.969783 2.160954 0.000000 6.159409 5.838337 5.992912 6.777314 4.676110 3.416703 3.878643 2.154935 3.403771 4.971054 1.092686 2.477189 2.161746 4.310430 0.000000 7.546772 6.240306 6.013275 7.314175 5.406901 3.905814 3.410469 3.409228 2.162276 4.306057 2.162838 4.309305 1.092588 2.493627 2.494645 0.000000 2.071339 2.410194 3.399952 2.673193 1.363033 2.457850 3.673271 2.940978 4.837814 3.975615 4.308114 2.669446 5.099310 5.777630 4.973202 6.166390 0.000000 1.101783 3.603238 4.645843 3.601266 2.670111 3.628112 4.880719 3.784009 5.953542 5.224115 5.093108 3.209690 6.048042 6.921805 5.562778 7.067016 1.307103 0.000000 2.223548 4.611041 5.623044 4.526041 3.748987 4.605145 5.968114 4.435238 6.947404 6.423354 5.684754 3.565171 6.833392 7.979929 5.930883 7.801571 2.504429 1.507065 0.000000 3.129994 4.437362 5.351397 4.429540 3.647719 4.421080 5.806502 4.169887 6.746265 6.314504 5.402056 3.255047 6.581751 7.794930 5.617325 7.538046 2.675882 2.169968 1.099093 0.000000 2.573917 5.100296 6.149057 4.781231 4.467121 5.511342 6.835972 5.478138 7.900183 7.176936 6.759237 4.643542 7.872961 8.905380 7.029670 8.861721 3.220232 2.154015 1.101646 1.787920 0.000000 2.574040 5.492132 6.475698 5.516216 4.458419 5.058688 6.424038 4.626368 7.250678 6.996481 5.718861 3.664895 6.954720 8.306604 5.788369 7.841293 3.213617 2.152196 1.101744 1.787617 1.771917 0.000000 2.1268976 0.6647776 0.5291205 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 -425.256608208802 -425.256608209 1 0.7949 4.202432445067e+02 -2.027099502735e+03 6.596606764046e+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. 0.7949 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. 6627 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=984633762. 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= 1.65D+02 3.42D+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= 1.07D+01 4.07D-01. 66 vectors produced by pass 2 Test12= 1.90D-14 1.45D-09 XBig12= 1.77D-01 7.59D-02. 66 vectors produced by pass 3 Test12= 1.90D-14 1.45D-09 XBig12= 2.52D-03 9.36D-03. 66 vectors produced by pass 4 Test12= 1.90D-14 1.45D-09 XBig12= 2.86D-05 7.87D-04. 66 vectors produced by pass 5 Test12= 1.90D-14 1.45D-09 XBig12= 3.54D-07 6.49D-05. 66 vectors produced by pass 6 Test12= 1.90D-14 1.45D-09 XBig12= 3.32D-09 6.77D-06. 40 vectors produced by pass 7 Test12= 1.90D-14 1.45D-09 XBig12= 2.46D-11 6.41D-07. 3 vectors produced by pass 8 Test12= 1.90D-14 1.45D-09 XBig12= 1.64D-13 3.83D-08. 2 vectors produced by pass 9 Test12= 1.90D-14 1.45D-09 XBig12= 1.30D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 507 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.831 45.153 146.682 -15.555 -2.687 237.202 106.494 28.640 113.117 -5.994 -0.983 166.700 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 0.01861 0.13425 -0.01001 -0.00988 -0.08189 0.01631 -0.00766 -0.00665 0.00354 0.00046 0.00363 0.00049 -0.00386 -0.00019 -0.00021 0.00038 0.11709 -0.04758 0.06044 -0.00067 -0.00137 -0.00130 83.20168 150.92425 -44.73921 -44.14237 -92.06065 18.33668 -8.60574 -7.47460 3.98046 2.07337 4.08535 2.19613 -4.33603 -0.84644 -0.91970 1.70683 131.63168 -53.48608 67.94220 -2.99078 -6.13046 -5.79892 29.68843 53.85352 -15.96406 -15.75110 -32.84953 6.54298 -3.07074 -2.66712 1.42033 0.73983 1.45775 0.78364 -1.54721 -0.30203 -0.32817 0.60904 46.96945 -19.08516 24.24347 -1.06718 -2.18750 -2.06920 27.75309 50.34291 -14.92339 -14.72431 -30.70813 6.11646 -2.87057 -2.49326 1.32774 0.69160 1.36272 0.73255 -1.44635 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AuxInfo=1/0/N:19,2,18,13,9,11,17,7,8,5,6/E:(5,6)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.3966,1.4387,-2.555;-2.9212,3.1723,.966;-3.3343,3.2659,1.9726;-2.258,3.9601,.6023;-3.2595,2.09,.1406;-4.1463,.9902,.6476;-4.1003,.591,1.9907;-5.0374,.3371,-.216;-4.9272,-.4305,2.4577;-3.3997,1.0711,2.6779;-5.8637,-.6836,.2507;-5.0886,.6398,-1.2653;-5.8127,-1.071,1.5906;-4.873,-.7316,3.5067;-6.5553,-1.1765,-.4369;-6.46,-1.8712,1.9572;-2.7984,2.0055,-1.1393;-2.3653,1.93,-2.3703;-3.0831,2.4567,-3.5863;-4.0375,2.9334,-3.322;-2.4552,3.1929,-4.1129;-3.2833,1.637,-4.2947; 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.3966,1.4387,-2.555;-2.9212,3.1723,.966;-3.3343,3.2659,1.9726;-2.258,3.9601,.6023;-3.2595,2.09,.1406;-4.1463,.9902,.6476;-4.1003,.591,1.9907;-5.0374,.3371,-.216;-4.9272,-.4305,2.4577;-3.3997,1.0711,2.6779;-5.8637,-.6836,.2507;-5.0886,.6398,-1.2653;-5.8127,-1.071,1.5906;-4.873,-.7316,3.5067;-6.5553,-1.1765,-.4369;-6.46,-1.8712,1.9572;-2.7984,2.0055,-1.1393;-2.3653,1.93,-2.3703;-3.0831,2.4567,-3.5863;-4.0375,2.9334,-3.322;-2.4552,3.1929,-4.1129;-3.2833,1.637,-4.2947; chk=alk_rad_iso.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_iso.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 521.9534226401 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 -0.0112423591 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.210395 0.000000 5.252805 1.092004 0.000000 4.131330 1.092254 1.875682 0.000000 3.340745 1.402522 2.178184 2.171079 0.000000 4.244899 2.522634 2.755650 3.519751 1.501092 0.000000 5.356504 3.017167 2.782497 4.083307 2.525306 1.401872 0.000000 4.465482 3.730067 4.033356 4.639104 2.522083 1.402279 2.410784 0.000000 6.409856 4.385085 4.054139 5.463088 3.808344 2.429895 1.394717 2.783838 0.000000 5.615183 2.752088 2.306189 3.736028 2.737818 2.164666 1.092556 3.405170 2.153320 0.000000 5.686117 4.902840 4.996146 5.889807 3.806235 2.430784 2.785981 1.393729 2.410779 3.878376 0.000000 3.991615 4.011136 4.522955 4.746008 2.724897 2.160984 3.402978 1.093294 3.877111 4.311224 2.156517 0.000000 6.556410 5.172574 5.009646 6.238983 4.314313 2.813226 2.419568 2.418114 1.395045 3.404917 1.395653 3.406893 0.000000 7.317079 5.050180 4.549812 6.106254 4.679284 3.415646 2.155087 3.876498 1.092699 2.471321 3.403706 4.969783 2.160954 0.000000 6.159409 5.838337 5.992912 6.777314 4.676110 3.416703 3.878643 2.154935 3.403771 4.971054 1.092686 2.477189 2.161746 4.310430 0.000000 7.546772 6.240306 6.013275 7.314175 5.406901 3.905814 3.410469 3.409228 2.162276 4.306057 2.162838 4.309305 1.092588 2.493627 2.494645 0.000000 2.071339 2.410194 3.399952 2.673193 1.363033 2.457850 3.673271 2.940978 4.837814 3.975615 4.308114 2.669446 5.099310 5.777630 4.973202 6.166390 0.000000 1.101783 3.603238 4.645843 3.601266 2.670111 3.628112 4.880719 3.784009 5.953542 5.224115 5.093108 3.209690 6.048042 6.921805 5.562778 7.067016 1.307103 0.000000 2.223548 4.611041 5.623044 4.526041 3.748987 4.605145 5.968114 4.435238 6.947404 6.423354 5.684754 3.565171 6.833392 7.979929 5.930883 7.801571 2.504429 1.507065 0.000000 3.129994 4.437362 5.351397 4.429540 3.647719 4.421080 5.806502 4.169887 6.746265 6.314504 5.402056 3.255047 6.581751 7.794930 5.617325 7.538046 2.675882 2.169968 1.099093 0.000000 2.573917 5.100296 6.149057 4.781231 4.467121 5.511342 6.835972 5.478138 7.900183 7.176936 6.759237 4.643542 7.872961 8.905380 7.029670 8.861721 3.220232 2.154015 1.101646 1.787920 0.000000 2.574040 5.492132 6.475698 5.516216 4.458419 5.058688 6.424038 4.626368 7.250678 6.996481 5.718861 3.664895 6.954720 8.306604 5.788369 7.841293 3.213617 2.152196 1.101744 1.787617 1.771917 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:3.2209,-.291,1.7297;.847,2.3581,-.5228;-.0275,2.9004,-.8884;1.8139,2.866,-.5333;.7463,1.0295,-.085;-.5855,.3384,-.0407;-1.7544,1.049,.2659;-.6851,-1.0356,-.3023;-2.9899,.403,.3046;-1.6991,2.1162,.4934;-1.9197,-1.6812,-.2637;.2166,-1.6031,-.5475;-3.0779,-.9637,.039;-3.8892,.9726,.551;-1.9771,-2.7515,-.476;-4.0461,-1.4691,.0696;1.8474,.3291,.3087;2.9047,-.3461,.6757;3.7458,-1.2152,-.2234;3.3701,-1.2176,-1.2563;4.7898,-.8637,-.2288;3.7556,-2.2517,.15; 2.1268976 0.6647776 0.5291205 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.501265629105 -425.603742225674 -0.102476596569 -425.709811948357 -0.106069722684 -425.709929156191 -0.000117207834 -425.709945658471 -0.000016502280 -425.709947213489 -0.000001555019 -425.709947710349 -0.000000496860 -425.709947867287 -0.000000156938 -425.709947937275 -0.000000069988 -425.709947957694 -0.000000020419 -425.709947962626 -0.000000004932 -425.709947964339 -0.000000001713 -425.709947965139 -0.000000000800 -425.709947965257 -0.000000000118 -425.709947965297 -0.000000000040 -425.709947965305 -0.000000000009 -425.709947965 16 0.7929 4.231534867597e+02 -2.030928356868e+03 6.601259485523e+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. 0.7929 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 0.01986 0.04856 -0.00994 -0.00971 -0.04635 0.00972 -0.00414 -0.00324 0.00166 0.00046 0.00176 0.00047 -0.00110 -0.00017 -0.00019 0.00038 0.03789 -0.03092 0.04737 -0.00067 -0.00137 -0.00130 88.75673 54.58613 -44.45022 -43.38113 -52.10750 10.92296 -4.65581 -3.63900 1.86613 2.03846 1.97434 2.08492 -1.23987 -0.76464 -0.86761 1.69398 42.59164 -34.76164 53.24748 -3.01610 -6.10167 -5.80118 31.67061 19.47769 -15.86095 -15.47947 -18.59325 3.89758 -1.66131 -1.29849 0.66588 0.72737 0.70449 0.74395 -0.44242 -0.27284 -0.30958 0.60445 15.19775 -12.40382 19.00003 -1.07622 -2.17723 -2.07000 29.60606 18.20797 -14.82700 -14.47039 -17.38119 3.64351 -1.55301 -1.21384 0.62247 0.67996 0.65857 0.69545 -0.41358 -0.25506 -0.28940 0.56505 14.20704 -11.59524 17.76145 -1.00606 -2.03530 -1.93506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.003655 -0.353306 0.016695 0.029226 0.091855 -0.004056 0.012240 0.017016 -0.003902 0.008812 -0.005182 0.000194 0.012625 0.001684 -0.000427 -0.000159 -0.336672 0.007739 0.011065 -0.001622 0.005932 -0.001406 -0.001956 -0.264073 -0.021873 -0.020695 0.088661 -0.013455 0.012548 0.006900 -0.006480 -0.005377 -0.005022 0.003590 0.010796 -0.001149 0.001005 0.000737 -0.189232 -0.029441 0.003250 -0.001274 -0.001815 0.004887 -0.001699 0.617379 0.005178 -0.008531 -0.180516 0.017511 -0.024787 -0.023916 0.010382 -0.003435 0.010204 -0.003785 -0.023421 -0.000535 -0.000578 -0.000578 0.525904 0.021702 -0.014315 0.002896 -0.004116 -0.003482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.006632 -0.072940 -0.044101 0.035781 0.002525 0.004874 0.005087 0.004063 0.000204 0.001677 0.001254 0.007076 0.001645 -0.000170 0.001278 -0.000560 0.011893 -0.063333 -0.037012 -0.005530 -0.001549 -0.003569 0.005345 -0.186072 0.019350 -0.008113 0.044676 0.005566 -0.012464 -0.003067 0.001892 -0.003339 0.003109 0.001816 -0.004313 -0.000508 0.000364 -0.000207 -0.114983 0.020181 -0.020616 -0.002633 -0.001060 -0.000490 -0.003621 0.362529 -0.000068 0.013126 -0.104404 -0.008017 0.007207 0.014137 -0.004152 0.000006 -0.003482 0.002164 0.007022 -0.000177 0.000181 0.000338 0.303486 0.014628 0.019717 0.004840 0.000535 -0.001287 0.5381 0.842 0.0371 -0.3937 0.2122 0.8944 0.7452 -0.4959 0.4457 -0.0064 -0.0049 0.0113 -3.39 -2.62 6.011 -1.21 -0.935 2.145 -1.131 -0.874 2.005 1 H 1 0.5241 0.8279 -0.1996 0.8339 -0.4512 0.318 -0.1732 0.3331 0.9268 -0.3977 -0.3848 0.7825 -53.362 -51.637 104.999 -19.041 -18.425 37.466 -17.8 -17.224 35.024 2 C 13 0.5634 0.8047 -0.1873 -0.1813 0.3415 0.9222 0.8061 -0.4856 0.3383 -0.0527 0.0013 0.0514 -28.135 0.72 27.415 -10.039 0.257 9.782 -9.385 0.24 9.145 3 H 1 -0.4314 0.8171 -0.3824 -0.1585 0.3486 0.9238 0.8881 0.4592 -0.0209 -0.0457 -0.0022 0.0479 -24.4 -1.166 25.566 -8.707 -0.416 9.122 -8.139 -0.389 8.528 4 H 1 -0.1361 0.3164 0.9388 0.9249 0.3803 0.0059 -0.3551 0.8691 -0.3444 -0.2222 0.0932 0.129 -29.815 12.504 17.311 -10.639 4.462 6.177 -9.945 4.171 5.774 5 C 13 -0.4069 0.8755 0.2607 0.8956 0.4385 -0.0748 0.1798 -0.203 0.9625 -0.0181 -0.0021 0.0202 -2.43 -0.286 2.716 -0.867 -0.102 0.969 -0.811 -0.096 0.906 6 C 13 0.2975 -0.1929 0.9351 -0.5079 0.7973 0.326 0.8084 0.5719 -0.1392 -0.0302 0.0123 0.018 -4.058 1.644 2.413 -1.448 0.587 0.861 -1.354 0.548 0.805 7 C 13 0.0924 -0.3666 0.9258 -0.3944 0.8402 0.3721 0.9143 0.3996 0.067 -0.0298 0.0113 0.0186 -4.002 1.51 2.491 -1.428 0.539 0.889 -1.335 0.504 0.831 8 C 13 -0.1771 0.9546 0.2396 0.9774 0.1992 -0.0711 0.1156 -0.2216 0.9683 -0.0076 -0.004 0.0116 -1.014 -0.536 1.551 -0.362 -0.191 0.553 -0.338 -0.179 0.517 9 C 13 -0.1688 0.9524 -0.2539 0.204 0.2858 0.9363 0.9643 0.1062 -0.2425 -0.0057 -0.0042 0.0098 -3.028 -2.22 5.248 -1.08 -0.792 1.873 -1.01 -0.741 1.751 10 H 1 0.6861 -0.6819 -0.2535 0.7082 0.7058 0.0182 0.1665 -0.192 0.9672 -0.0076 -0.0039 0.0114 -1.017 -0.517 1.534 -0.363 -0.184 0.547 -0.339 -0.172 0.512 11 C 13 0.7924 -0.6046 -0.0813 -0.061 -0.2111 0.9756 0.607 0.768 0.2042 -0.0054 -0.0044 0.0098 -2.877 -2.33 5.206 -1.026 -0.831 1.858 -0.96 -0.777 1.737 12 H 1 0.119 -0.1946 0.9736 -0.4768 0.849 0.2279 0.8709 0.4913 -0.0083 -0.0254 0.0118 0.0136 -3.402 1.578 1.824 -1.214 0.563 0.651 -1.135 0.526 0.608 13 C 13 0.1108 0.9406 0.321 0.1828 -0.3368 0.9237 0.9769 -0.0437 -0.2092 -0.0012 -6.0E-4 0.0018 -0.656 -0.305 0.96 -0.234 -0.109 0.343 -0.219 -0.102 0.32 14 H 1 0.8327 -0.4447 -0.3299 0.2166 -0.2868 0.9332 0.5096 0.8486 0.1425 -0.0013 -5.0E-4 0.0018 -0.669 -0.293 0.962 -0.239 -0.105 0.343 -0.223 -0.098 0.321 15 H 1 0.2366 -0.1362 0.962 0.8727 0.465 -0.1488 -0.427 0.8748 0.2289 -7.0E-4 -4.0E-4 0.0011 -0.361 -0.225 0.587 -0.129 -0.08 0.209 -0.121 -0.075 0.196 16 H 1 0.8386 -0.4755 0.2658 0.5345 0.8124 -0.233 -0.1051 0.3375 0.9354 -0.3799 -0.2685 0.6483 -50.973 -36.024 86.997 -18.188 -12.854 31.043 -17.003 -12.016 29.019 17 C 13 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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-NODO02 FUNES 2024-11-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-425.709948 S2=0.792858 S2-1=0. S2A=0.750632 RMSD=6.024e-09 Dipole=-0.0279766,-0.0544414,-0.3549234 Quadrupole=-2.8887598,-2.7239935,5.6127534,3.7255161,-1.1075193,-1.5843082 PG=C01 [X(C11H11)] 0 -1.3965510593 1.4387051403 -2.5549888782 0 -2.9212476441 3.1722639594 0.9660199624 0 -3.3342690692 3.2658612326 1.972560923 0 -2.257958524 3.960138497 0.602262343 0 -3.2594625038 2.0900055069 0.1405525826 0 -4.1463017982 0.9901636844 0.6476421905 0 -4.1003100849 0.5909512811 1.9906829045 0 -5.0374219589 0.3371038578 -0.2159578796 0 -4.9271827912 -0.4305329394 2.4576795298 0 -3.3996758904 1.0711430797 2.6778562066 0 -5.86371668 -0.6836475685 0.2507152203 0 -5.088622665 0.6398489686 -1.2652510861 0 -5.8126984581 -1.0709613847 1.5905780954 0 -4.872977397 -0.7315910331 3.5066872371 0 -6.5552883896 -1.1765079018 -0.4368752401 0 -6.4600126658 -1.871157527 1.9572088807 0 -2.7983925516 2.005475202 -1.1393410737 0 -2.3652901826 1.9299865783 -2.3702926574 0 -3.0830525592 2.4566964672 -3.5862850585 0 -4.0374870965 2.9333667111 -3.3220008972 0 -2.4551562365 3.1929400066 -4.1128925537 0 -3.2832547939 1.6370231816 -4.2947307514 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.3966,1.4387,-2.555;-2.9212,3.1723,.966;-3.3343,3.2659,1.9726;-2.258,3.9601,.6023;-3.2595,2.09,.1406;-4.1463,.9902,.6476;-4.1003,.591,1.9907;-5.0374,.3371,-.216;-4.9272,-.4305,2.4577;-3.3997,1.0711,2.6779;-5.8637,-.6836,.2507;-5.0886,.6398,-1.2653;-5.8127,-1.071,1.5906;-4.873,-.7316,3.5067;-6.5553,-1.1765,-.4369;-6.46,-1.8712,1.9572;-2.7984,2.0055,-1.1393;-2.3653,1.93,-2.3703;-3.0831,2.4567,-3.5863;-4.0375,2.9334,-3.322;-2.4552,3.1929,-4.1129;-3.2833,1.637,-4.2947; chk=alk_rad_iso.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_iso.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 521.9534226401 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 4.210395 0.000000 5.252805 1.092004 0.000000 4.131330 1.092254 1.875682 0.000000 3.340745 1.402522 2.178184 2.171079 0.000000 4.244899 2.522634 2.755650 3.519751 1.501092 0.000000 5.356504 3.017167 2.782497 4.083307 2.525306 1.401872 0.000000 4.465482 3.730067 4.033356 4.639104 2.522083 1.402279 2.410784 0.000000 6.409856 4.385085 4.054139 5.463088 3.808344 2.429895 1.394717 2.783838 0.000000 5.615183 2.752088 2.306189 3.736028 2.737818 2.164666 1.092556 3.405170 2.153320 0.000000 5.686117 4.902840 4.996146 5.889807 3.806235 2.430784 2.785981 1.393729 2.410779 3.878376 0.000000 3.991615 4.011136 4.522955 4.746008 2.724897 2.160984 3.402978 1.093294 3.877111 4.311224 2.156517 0.000000 6.556410 5.172574 5.009646 6.238983 4.314313 2.813226 2.419568 2.418114 1.395045 3.404917 1.395653 3.406893 0.000000 7.317079 5.050180 4.549812 6.106254 4.679284 3.415646 2.155087 3.876498 1.092699 2.471321 3.403706 4.969783 2.160954 0.000000 6.159409 5.838337 5.992912 6.777314 4.676110 3.416703 3.878643 2.154935 3.403771 4.971054 1.092686 2.477189 2.161746 4.310430 0.000000 7.546772 6.240306 6.013275 7.314175 5.406901 3.905814 3.410469 3.409228 2.162276 4.306057 2.162838 4.309305 1.092588 2.493627 2.494645 0.000000 2.071339 2.410194 3.399952 2.673193 1.363033 2.457850 3.673271 2.940978 4.837814 3.975615 4.308114 2.669446 5.099310 5.777630 4.973202 6.166390 0.000000 1.101783 3.603238 4.645843 3.601266 2.670111 3.628112 4.880719 3.784009 5.953542 5.224115 5.093108 3.209690 6.048042 6.921805 5.562778 7.067016 1.307103 0.000000 2.223548 4.611041 5.623044 4.526041 3.748987 4.605145 5.968114 4.435238 6.947404 6.423354 5.684754 3.565171 6.833392 7.979929 5.930883 7.801571 2.504429 1.507065 0.000000 3.129994 4.437362 5.351397 4.429540 3.647719 4.421080 5.806502 4.169887 6.746265 6.314504 5.402056 3.255047 6.581751 7.794930 5.617325 7.538046 2.675882 2.169968 1.099093 0.000000 2.573917 5.100296 6.149057 4.781231 4.467121 5.511342 6.835972 5.478138 7.900183 7.176936 6.759237 4.643542 7.872961 8.905380 7.029670 8.861721 3.220232 2.154015 1.101646 1.787920 0.000000 2.574040 5.492132 6.475698 5.516216 4.458419 5.058688 6.424038 4.626368 7.250678 6.996481 5.718861 3.664895 6.954720 8.306604 5.788369 7.841293 3.213617 2.152196 1.101744 1.787617 1.771917 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:3.2209,-.291,1.7297;.847,2.3581,-.5228;-.0275,2.9004,-.8884;1.8139,2.866,-.5333;.7463,1.0295,-.085;-.5855,.3384,-.0407;-1.7544,1.049,.2659;-.6851,-1.0356,-.3023;-2.9899,.403,.3046;-1.6991,2.1162,.4934;-1.9197,-1.6812,-.2637;.2166,-1.6031,-.5475;-3.0779,-.9637,.039;-3.8892,.9726,.551;-1.9771,-2.7515,-.476;-4.0461,-1.4691,.0696;1.8474,.3291,.3087;2.9047,-.3461,.6757;3.7458,-1.2152,-.2234;3.3701,-1.2176,-1.2563;4.7898,-.8637,-.2288;3.7556,-2.2517,.15; 2.1268976 0.6647776 0.5291205 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.783262056851 -425.797464149835 -0.014202092984 -425.797902315413 -0.000438165579 -425.798140705387 -0.000238389974 -425.798242347415 -0.000101642028 -425.798271532263 -0.000029184848 -425.798272628144 -0.000001095881 -425.798273215188 -0.000000587043 -425.798273268614 -0.000000053426 -425.798273301911 -0.000000033296 -425.798273307595 -0.000000005684 -425.798273310103 -0.000000002508 -425.798273310382 -0.000000000280 -425.798273310527 -0.000000000145 -425.798273310555 -0.000000000027 -425.798273310552 0.000000000003 -425.798273311 16 0.7816 4.235607438458e+02 -2.031370491791e+03 6.600612586846e+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. 0.7816 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 0.02191 0.10457 -0.01298 -0.01242 -0.05446 0.00913 -0.00475 -0.00390 0.00174 0.00046 0.00188 0.00040 -0.00221 -0.00015 -0.00017 0.00044 0.09881 -0.04681 0.05086 -0.00073 -0.00153 -0.00148 97.95111 117.55657 -58.01212 -55.51464 -61.22835 10.26377 -5.34188 -4.38207 1.95308 2.03856 2.10901 1.77070 -2.48242 -0.65868 -0.76337 1.97354 111.07607 -52.61817 57.17326 -3.27691 -6.85842 -6.62037 34.95139 41.94711 -20.70017 -19.80900 -21.84780 3.66237 -1.90612 -1.56363 0.69691 0.72741 0.75255 0.63183 -0.88579 -0.23503 -0.27239 0.70421 39.63470 -18.77547 20.40084 -1.16928 -2.44726 -2.36231 32.67297 39.21265 -19.35076 -18.51769 -20.42358 3.42362 -1.78186 -1.46170 0.65148 0.67999 0.70349 0.59064 -0.82805 -0.21971 -0.25463 0.65830 37.05099 -17.55153 19.07095 -1.09306 -2.28772 -2.20832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.005068 -0.334444 0.017393 0.031381 0.066748 -0.001247 0.010358 0.013619 -0.001767 0.008683 -0.003062 0.000110 0.009889 0.001660 -0.000191 -0.000044 -0.338894 0.003690 0.010281 -0.001409 0.006449 -0.001629 -0.001159 -0.265967 -0.021744 -0.020749 0.074046 -0.009577 0.009376 0.005203 -0.004543 -0.005195 -0.003115 0.003794 0.008252 -0.001046 0.000851 0.000565 -0.180764 -0.031612 0.003304 -0.001394 -0.001992 0.005303 -0.003910 0.600412 0.004351 -0.010633 -0.140794 0.010825 -0.019734 -0.018823 0.006309 -0.003488 0.006177 -0.003904 -0.018140 -0.000615 -0.000660 -0.000521 0.519657 0.027923 -0.013585 0.002803 -0.004457 -0.003673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.007351 -0.072663 -0.048109 0.039966 0.003656 0.004298 0.004233 0.004642 0.000349 0.001328 0.001477 0.007097 0.001342 -0.000013 0.001298 -0.000367 0.025957 -0.065517 -0.035490 -0.005829 -0.001346 -0.003676 0.005135 -0.179311 0.021414 -0.008980 0.034134 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4 H 1 -0.1381 0.3159 0.9387 0.9652 0.2554 0.056 -0.222 0.9138 -0.3402 -0.1737 0.0697 0.104 -23.309 9.353 13.956 -8.317 3.337 4.98 -7.775 3.12 4.655 5 C 13 -0.3993 0.8733 0.2791 0.8938 0.4386 -0.0934 0.2039 -0.2121 0.9557 -0.0134 4.0E-4 0.013 -1.803 0.06 1.743 -0.643 0.021 0.622 -0.601 0.02 0.582 6 C 13 0.2968 -0.1698 0.9397 -0.4369 0.8509 0.2918 0.8491 0.4972 -0.1784 -0.0237 0.0088 0.0149 -3.185 1.18 2.005 -1.136 0.421 0.715 -1.062 0.394 0.669 7 C 13 0.1026 -0.3746 0.9215 -0.4792 0.7932 0.3758 0.8717 0.4801 0.0982 -0.0236 0.0077 0.0159 -3.171 1.034 2.137 -1.131 0.369 0.762 -1.058 0.345 0.713 8 C 13 -0.1744 0.9537 0.245 0.9775 0.1977 -0.0737 0.1187 -0.2267 0.9667 -0.0053 -0.0018 0.0071 -0.714 -0.239 0.953 -0.255 -0.085 0.34 -0.238 -0.08 0.318 9 C 13 -0.1549 0.9417 -0.2987 0.1935 0.3255 0.9255 0.9688 0.0856 -0.2327 -0.0054 -0.0041 0.0096 -2.906 -2.192 5.098 -1.037 -0.782 1.819 -0.969 -0.731 1.701 10 H 1 -0.6785 0.6865 0.2615 0.7104 0.7038 -0.0041 0.1868 -0.183 0.9652 -0.0054 -0.0016 0.007 -0.727 -0.216 0.943 -0.259 -0.077 0.337 -0.242 -0.072 0.315 11 C 13 0.7996 -0.5812 -0.1511 -0.0016 -0.2537 0.9673 0.6006 0.7732 0.2038 -0.0054 -0.0045 0.0099 -2.882 -2.39 5.272 -1.028 -0.853 1.881 -0.961 -0.797 1.759 12 H 1 0.1136 -0.2015 0.9729 -0.4743 0.8494 0.2313 0.873 0.4877 -0.001 -0.0197 0.009 0.0106 -2.64 1.212 1.428 -0.942 0.433 0.51 -0.881 0.404 0.476 13 C 13 0.0614 0.9375 0.3426 0.1812 -0.348 0.9198 0.9815 0.0056 -0.1912 -0.0011 -6.0E-4 0.0017 -0.587 -0.346 0.933 -0.209 -0.124 0.333 -0.196 -0.116 0.311 14 H 1 0.7962 -0.4895 -0.3557 0.2252 -0.3059 0.925 0.5616 0.8166 0.1333 -0.0011 -6.0E-4 0.0018 -0.603 -0.342 0.946 -0.215 -0.122 0.337 -0.201 -0.114 0.315 15 H 1 0.1779 -0.1713 0.969 0.8895 0.4491 -0.0839 -0.4208 0.8769 0.2323 -6.0E-4 -2.0E-4 8.0E-4 -0.32 -0.114 0.434 -0.114 -0.041 0.155 -0.107 -0.038 0.145 16 H 1 0.8323 -0.485 0.2686 0.5446 0.806 -0.2319 -0.104 0.3393 0.9349 -0.3923 -0.25 0.6423 -52.639 -33.546 86.185 -18.783 -11.97 30.753 -17.558 -11.19 28.748 17 C 13 0.5962 0.7729 -0.2171 0.0553 0.2302 0.9716 0.8009 -0.5912 0.0945 -0.0875 0.0334 0.0541 -11.745 4.487 7.257 -4.191 1.601 2.59 -3.918 1.497 2.421 18 C 13 0.6052 0.7752 -0.1812 0.4124 -0.1106 0.9043 0.6809 -0.622 -0.3866 -0.029 -0.0254 0.0544 -3.892 -3.407 7.3 -1.389 -1.216 2.605 -1.298 -1.137 2.435 19 C 13 0.6327 0.75 -0.1928 0.6024 -0.3202 0.7311 -0.4866 0.5787 0.6544 -0.0075 -0.0014 0.0089 -4.026 -0.742 4.768 -1.436 -0.265 1.701 -1.343 -0.248 1.59 20 H 1 0.0702 -0.188 0.9797 0.1735 0.9694 0.1736 0.9823 -0.1578 -0.1007 -0.0046 -0.0021 0.0068 -2.481 -1.134 3.614 -0.885 -0.404 1.29 -0.827 -0.378 1.206 21 H 1 PT1158.300S Mon Nov 4 14:32:53 2024 -10.07531 -10.06635 -10.05985 -10.05806 -10.05105 -10.05092 -10.05075 -10.05037 -10.05025 -10.04955 -10.04613 -0.82541 -0.78271 -0.73873 -0.70911 -0.69533 -0.64616 -0.59352 -0.56661 -0.54984 -0.48808 -0.45749 -0.43231 -0.41877 -0.40318 -0.39813 -0.38228 -0.37811 -0.37203 -0.35518 -0.34345 -0.33424 -0.31119 -0.30585 -0.29291 -0.23834 -0.23313 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2.96600 2.96885 2.98411 2.99387 3.00396 3.00950 3.01506 3.02358 3.03049 3.03346 3.04595 3.04978 3.06174 3.07331 3.07467 3.08692 3.10305 3.11049 3.12797 3.13198 3.13797 3.14975 3.17846 3.18102 3.21139 3.21616 3.22583 3.23113 3.23462 3.24952 3.26255 3.27493 3.27994 3.28416 3.31599 3.32464 3.33565 3.34579 3.37200 3.37594 3.38639 3.39437 3.41087 3.41936 3.42544 3.43747 3.44832 3.45901 3.47659 3.48586 3.50243 3.50665 3.52181 3.53486 3.54475 3.54690 3.55724 3.56726 3.56954 3.57712 3.58976 3.59878 3.61268 3.63243 3.65082 3.67085 3.67842 3.69217 3.70278 3.71962 3.74165 3.77007 3.78042 3.79652 3.81058 3.84283 3.84964 3.85416 3.86677 3.87323 3.88895 3.89608 3.90110 3.91096 3.91748 3.92400 3.92551 3.94091 3.94591 3.95565 3.96564 3.98958 4.01098 4.01535 4.02364 4.03954 4.04374 4.06356 4.07785 4.09507 4.10866 4.11698 4.13962 4.16246 4.18149 4.20240 4.21674 4.22961 4.24138 4.24260 4.25504 4.26907 4.27220 4.28731 4.31817 4.33199 4.34379 4.35652 4.36322 4.36995 4.37870 4.38474 4.38735 4.40299 4.42936 4.44120 4.44827 4.46819 4.47706 4.48286 4.50465 4.52834 4.55976 4.58128 4.58599 4.60339 4.65097 4.67451 4.69242 4.71913 4.73004 4.73123 4.74546 4.75490 4.77687 4.78818 4.81299 4.83134 4.84815 4.85631 4.87440 4.89565 4.91064 4.91968 4.92697 4.95439 4.97351 4.99411 5.00462 5.03242 5.06100 5.06941 5.07327 5.09858 5.12906 5.16686 5.18627 5.21056 5.24397 5.26514 5.27447 5.28188 5.30889 5.34571 5.36462 5.38599 5.39448 5.41306 5.45218 5.46245 5.47898 5.48651 5.50455 5.51601 5.54348 5.55694 5.59530 5.69957 5.73193 5.76700 5.78859 5.81379 5.81909 5.85732 5.91115 5.98819 6.10014 6.19329 6.31214 6.33382 6.84651 22.73354 23.03352 23.18582 23.24375 23.28030 23.28619 23.35348 23.43107 23.62179 23.83715 24.19549 2-A. 0.5598 -0.7573 0.0317 0.9423 -54.1710 -59.8188 -68.2602 -2.7976 0.1577 0.6517 6.5790 0.9312 -7.5102 -2.7976 0.1577 0.6517 5.1288 -4.3271 2.6313 -5.3135 -11.0793 8.4915 8.5778 -1.5871 -4.5011 -3.4308 -1906.7485 -655.0513 -142.6847 -24.9119 -2.7695 0.4953 -2.0961 8.2436 2.1578 -436.0779 -387.2577 -147.5640 2.7919 -0.3949 -9.3720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 FUNES 2024-11-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-425.7982733 S2=0.781598 S2-1=0. S2A=0.750515 RMSD=7.431e-09 Dipole=-0.0325775,-0.0625709,-0.3639477 Quadrupole=-2.5485805,-2.4791528,5.0277333,3.1063738,-1.1443821,-1.5641707 PG=C01 [X(C11H11)] 0 -1.3965510593 1.4387051403 -2.5549888782 0 -2.9212476441 3.1722639594 0.9660199624 0 -3.3342690692 3.2658612326 1.972560923 0 -2.257958524 3.960138497 0.602262343 0 -3.2594625038 2.0900055069 0.1405525826 0 -4.1463017982 0.9901636844 0.6476421905 0 -4.1003100849 0.5909512811 1.9906829045 0 -5.0374219589 0.3371038578 -0.2159578796 0 -4.9271827912 -0.4305329394 2.4576795298 0 -3.3996758904 1.0711430797 2.6778562066 0 -5.86371668 -0.6836475685 0.2507152203 0 -5.088622665 0.6398489686 -1.2652510861 0 -5.8126984581 -1.0709613847 1.5905780954 0 -4.872977397 -0.7315910331 3.5066872371 0 -6.5552883896 -1.1765079018 -0.4368752401 0 -6.4600126658 -1.871157527 1.9572088807 0 -2.7983925516 2.005475202 -1.1393410737 0 -2.3652901826 1.9299865783 -2.3702926574 0 -3.0830525592 2.4566964672 -3.5862850585 0 -4.0374870965 2.9333667111 -3.3220008972 0 -2.4551562365 3.1929400066 -4.1128925537 0 -3.2832547939 1.6370231816 -4.2947307514 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.3966,1.4387,-2.555;-2.9212,3.1723,.966;-3.3343,3.2659,1.9726;-2.258,3.9601,.6023;-3.2595,2.09,.1406;-4.1463,.9902,.6476;-4.1003,.591,1.9907;-5.0374,.3371,-.216;-4.9272,-.4305,2.4577;-3.3997,1.0711,2.6779;-5.8637,-.6836,.2507;-5.0886,.6398,-1.2653;-5.8127,-1.071,1.5906;-4.873,-.7316,3.5067;-6.5553,-1.1765,-.4369;-6.46,-1.8712,1.9572;-2.7984,2.0055,-1.1393;-2.3653,1.93,-2.3703;-3.0831,2.4567,-3.5863;-4.0375,2.9334,-3.322;-2.4552,3.1929,-4.1129;-3.2833,1.637,-4.2947; chk=alk_rad_iso.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_iso.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 521.9534226401 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 4.210395 0.000000 5.252805 1.092004 0.000000 4.131330 1.092254 1.875682 0.000000 3.340745 1.402522 2.178184 2.171079 0.000000 4.244899 2.522634 2.755650 3.519751 1.501092 0.000000 5.356504 3.017167 2.782497 4.083307 2.525306 1.401872 0.000000 4.465482 3.730067 4.033356 4.639104 2.522083 1.402279 2.410784 0.000000 6.409856 4.385085 4.054139 5.463088 3.808344 2.429895 1.394717 2.783838 0.000000 5.615183 2.752088 2.306189 3.736028 2.737818 2.164666 1.092556 3.405170 2.153320 0.000000 5.686117 4.902840 4.996146 5.889807 3.806235 2.430784 2.785981 1.393729 2.410779 3.878376 0.000000 3.991615 4.011136 4.522955 4.746008 2.724897 2.160984 3.402978 1.093294 3.877111 4.311224 2.156517 0.000000 6.556410 5.172574 5.009646 6.238983 4.314313 2.813226 2.419568 2.418114 1.395045 3.404917 1.395653 3.406893 0.000000 7.317079 5.050180 4.549812 6.106254 4.679284 3.415646 2.155087 3.876498 1.092699 2.471321 3.403706 4.969783 2.160954 0.000000 6.159409 5.838337 5.992912 6.777314 4.676110 3.416703 3.878643 2.154935 3.403771 4.971054 1.092686 2.477189 2.161746 4.310430 0.000000 7.546772 6.240306 6.013275 7.314175 5.406901 3.905814 3.410469 3.409228 2.162276 4.306057 2.162838 4.309305 1.092588 2.493627 2.494645 0.000000 2.071339 2.410194 3.399952 2.673193 1.363033 2.457850 3.673271 2.940978 4.837814 3.975615 4.308114 2.669446 5.099310 5.777630 4.973202 6.166390 0.000000 1.101783 3.603238 4.645843 3.601266 2.670111 3.628112 4.880719 3.784009 5.953542 5.224115 5.093108 3.209690 6.048042 6.921805 5.562778 7.067016 1.307103 0.000000 2.223548 4.611041 5.623044 4.526041 3.748987 4.605145 5.968114 4.435238 6.947404 6.423354 5.684754 3.565171 6.833392 7.979929 5.930883 7.801571 2.504429 1.507065 0.000000 3.129994 4.437362 5.351397 4.429540 3.647719 4.421080 5.806502 4.169887 6.746265 6.314504 5.402056 3.255047 6.581751 7.794930 5.617325 7.538046 2.675882 2.169968 1.099093 0.000000 2.573917 5.100296 6.149057 4.781231 4.467121 5.511342 6.835972 5.478138 7.900183 7.176936 6.759237 4.643542 7.872961 8.905380 7.029670 8.861721 3.220232 2.154015 1.101646 1.787920 0.000000 2.574040 5.492132 6.475698 5.516216 4.458419 5.058688 6.424038 4.626368 7.250678 6.996481 5.718861 3.664895 6.954720 8.306604 5.788369 7.841293 3.213617 2.152196 1.101744 1.787617 1.771917 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:3.2209,-.291,1.7297;.847,2.3581,-.5228;-.0275,2.9004,-.8884;1.8139,2.866,-.5333;.7463,1.0295,-.085;-.5855,.3384,-.0407;-1.7544,1.049,.2659;-.6851,-1.0356,-.3023;-2.9899,.403,.3046;-1.6991,2.1162,.4934;-1.9197,-1.6812,-.2637;.2166,-1.6031,-.5475;-3.0779,-.9637,.039;-3.8892,.9726,.551;-1.9771,-2.7515,-.476;-4.0461,-1.4691,.0696;1.8474,.3291,.3087;2.9047,-.3461,.6757;3.7458,-1.2152,-.2234;3.3701,-1.2176,-1.2563;4.7898,-.8637,-.2288;3.7556,-2.2517,.15; 2.1268976 0.6647776 0.5291205 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.501055436162 -425.515683760191 -0.014628324029 -425.515816617072 -0.000132856881 -425.515910296731 -0.000093679659 -425.515922779702 -0.000012482971 -425.515926940474 -0.000004160772 -425.515927345208 -0.000000404734 -425.515927500048 -0.000000154840 -425.515927570740 -0.000000070691 -425.515927599654 -0.000000028914 -425.515927609800 -0.000000010146 -425.515927610906 -0.000000001106 -425.515927611446 -0.000000000540 -425.515927611508 -0.000000000062 -425.515927611527 -0.000000000019 -425.515927612 15 0.7875 4.229724243848e+02 -2.030738254879e+03 6.602996869325e+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. 0.7875 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 0.02160 0.08636 -0.01231 -0.01203 -0.04888 0.00906 -0.00432 -0.00339 0.00190 0.00055 0.00199 0.00055 -0.00203 -0.00017 -0.00019 0.00046 0.07484 -0.03980 0.04885 -0.00086 -0.00179 -0.00175 96.54518 97.08861 -55.04107 -53.77357 -54.94775 10.18056 -4.85569 -3.81653 2.13089 2.47843 2.23969 2.47097 -2.28267 -0.76626 -0.85295 2.04564 84.13211 -44.74774 54.91304 -3.83765 -8.00141 -7.83839 34.44972 34.64363 -19.64002 -19.18775 -19.60672 3.63268 -1.73263 -1.36183 0.76035 0.88436 0.79918 0.88170 -0.81451 -0.27342 -0.30435 0.72994 30.02043 -15.96711 19.59434 -1.36937 -2.85510 -2.79693 32.20401 32.38527 -18.35973 -17.93693 -18.32860 3.39587 -1.61968 -1.27306 0.71079 0.82671 0.74708 0.82423 -0.76142 -0.25560 -0.28451 0.68235 28.06345 -14.92624 18.31702 -1.28010 -2.66898 -2.61461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.005482 -0.339418 0.020320 0.034377 0.082501 -0.003564 0.012233 0.015887 -0.003267 0.008782 -0.004686 0.000082 0.011653 0.001755 -0.000370 -0.000242 -0.344553 0.006496 0.011061 -0.001385 0.006375 -0.001588 -0.000922 -0.270362 -0.020959 -0.019925 0.083657 -0.011931 0.011075 0.006796 -0.006042 -0.005399 -0.004440 0.003694 0.010086 -0.001116 0.001060 0.000649 -0.179478 -0.037774 0.003381 -0.001320 -0.002052 0.005215 -0.004561 0.609780 0.000639 -0.014452 -0.166157 0.015495 -0.023308 -0.022682 0.009309 -0.003384 0.009125 -0.003776 -0.021739 -0.000639 -0.000690 -0.000407 0.524031 0.031278 -0.014442 0.002706 -0.004324 -0.003627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.007589 -0.073584 -0.048429 0.040923 0.001953 0.004165 0.004592 0.004381 0.000131 0.001386 0.001358 0.007185 0.001374 -0.000183 0.001320 -0.000571 0.032815 -0.078121 -0.035957 -0.005757 -0.001350 -0.003628 0.005134 -0.181856 0.023014 -0.007907 0.041423 0.004993 -0.011558 -0.002743 0.001689 -0.003163 0.002906 0.001837 -0.004004 -0.000520 0.000343 -0.000160 -0.123260 0.021585 -0.020215 -0.002584 -0.000915 -0.000338 -0.004226 0.361541 -0.003832 0.011368 -0.097466 -0.007185 0.006104 0.012891 -0.003795 -0.000023 -0.003137 0.002105 0.006651 -0.000135 0.000221 0.000292 0.304423 0.021200 0.019075 0.004780 0.000460 -0.001599 -0.0312 0.5233 0.8516 0.6341 0.669 -0.3878 0.7726 -0.5279 0.3527 -0.0073 -0.0057 0.013 -3.919 -3.023 6.942 -1.398 -1.079 2.477 -1.307 -1.008 2.316 1 H 1 0.2652 0.9221 -0.2818 0.9485 -0.1969 0.2482 -0.1734 0.3331 0.9268 -0.402 -0.3717 0.7738 -53.948 -49.884 103.832 -19.25 -17.8 37.05 -17.995 -16.64 34.635 2 C 13 0.572 0.7997 -0.1824 -0.1829 0.3412 0.922 0.7996 -0.494 0.3415 -0.0547 -0.0053 0.0601 -29.199 -2.852 32.051 -10.419 -1.018 11.437 -9.74 -0.951 10.691 3 H 1 -0.4418 0.811 -0.3835 -0.1615 0.3486 0.9232 0.8824 0.4699 -0.0231 -0.0476 -0.0088 0.0564 -25.396 -4.683 30.078 -9.062 -1.671 10.733 -8.471 -1.562 10.033 4 H 1 -0.1372 0.3175 0.9383 0.9355 0.3528 0.0175 -0.3255 0.8802 -0.3455 -0.2052 0.084 0.1212 -27.536 11.273 16.262 -9.825 4.023 5.803 -9.185 3.76 5.425 5 C 13 -0.4002 0.8777 0.2637 0.898 0.433 -0.0785 0.1831 -0.2054 0.9614 -0.016 -0.002 0.018 -2.146 -0.267 2.413 -0.766 -0.095 0.861 -0.716 -0.089 0.805 6 C 13 0.2902 -0.1807 0.9397 -0.4181 0.8594 0.2944 0.8608 0.4784 -0.1739 -0.0281 0.0109 0.0171 -3.764 1.467 2.297 -1.343 0.523 0.82 -1.256 0.489 0.766 7 C 13 0.0939 -0.357 0.9294 -0.447 0.819 0.3598 0.8896 0.4492 0.0827 -0.0279 0.0101 0.0178 -3.745 1.351 2.394 -1.336 0.482 0.854 -1.249 0.451 0.799 8 C 13 -0.1415 0.9609 0.2382 0.9829 0.1649 -0.0815 0.1176 -0.2226 0.9678 -0.007 -0.0034 0.0104 -0.94 -0.454 1.394 -0.335 -0.162 0.497 -0.313 -0.152 0.465 9 C 13 -0.1341 0.974 -0.1824 0.2122 0.2081 0.9548 0.968 0.0893 -0.2346 -0.0056 -0.0041 0.0097 -2.98 -2.183 5.163 -1.063 -0.779 1.842 -0.994 -0.728 1.722 10 H 1 0.6977 -0.6694 -0.2552 0.6957 0.7181 0.0187 0.1707 -0.1906 0.9667 -0.0071 -0.0032 0.0103 -0.946 -0.43 1.376 -0.338 -0.154 0.491 -0.316 -0.143 0.459 11 C 13 0.7966 -0.5917 -0.1235 -0.0233 -0.2342 0.9719 0.6041 0.7714 0.2003 -0.0055 -0.0043 0.0099 -2.956 -2.309 5.265 -1.055 -0.824 1.879 -0.986 -0.77 1.756 12 H 1 0.1183 -0.1971 0.9732 -0.4707 0.8518 0.2298 0.8743 0.4853 -0.008 -0.0236 0.0111 0.0125 -3.163 1.492 1.671 -1.129 0.533 0.596 -1.055 0.498 0.557 13 C 13 0.1181 0.9325 0.3414 0.169 -0.3577 0.9184 0.9785 -0.0508 -0.1999 -0.0012 -7.0E-4 0.0019 -0.634 -0.364 0.998 -0.226 -0.13 0.356 -0.212 -0.121 0.333 14 H 1 0.8262 -0.444 -0.3468 0.2313 -0.2941 0.9274 0.5138 0.8464 0.1403 -0.0012 -7.0E-4 0.0019 -0.653 -0.36 1.012 -0.233 -0.128 0.361 -0.218 -0.12 0.338 15 H 1 0.8762 0.3413 0.3402 -0.2192 -0.3464 0.9121 -0.4291 0.8738 0.2288 -5.0E-4 -5.0E-4 0.001 -0.281 -0.256 0.537 -0.1 -0.091 0.192 -0.094 -0.085 0.179 16 H 1 0.83 -0.4878 0.2703 0.5478 0.8042 -0.2307 -0.1048 0.3395 0.9347 -0.404 -0.2445 0.6484 -54.209 -32.804 87.014 -19.343 -11.705 31.049 -18.082 -10.942 29.025 17 C 13 0.5932 0.7752 -0.217 0.0093 0.2629 0.9648 0.805 -0.5743 0.1488 -0.1035 0.0373 0.0662 -13.887 5.0 8.887 -4.955 1.784 3.171 -4.632 1.668 2.964 18 C 13 0.61 0.7746 -0.1672 0.3934 -0.1128 0.9124 0.6879 -0.6224 -0.3735 -0.0291 -0.0255 0.0546 -3.899 -3.424 7.323 -1.391 -1.222 2.613 -1.301 -1.142 2.443 19 C 13 0.6334 0.7495 -0.1923 0.6001 -0.3188 0.7337 -0.4886 0.5801 0.6517 -0.0074 -0.0015 0.0089 -3.955 -0.793 4.747 -1.411 -0.283 1.694 -1.319 -0.264 1.584 20 H 1 0.0643 -0.1526 0.9862 0.1681 0.9758 0.14 0.9837 -0.1568 -0.0884 -0.0045 -0.0022 0.0067 -2.377 -1.184 3.56 -0.848 -0.422 1.27 -0.793 -0.395 1.188 21 H 1 PT1753.900S Mon Nov 4 14:34:48 2024 -10.26537 -10.25766 -10.25144 -10.24953 -10.24195 -10.24187 -10.24129 -10.24119 -10.24090 -10.24034 -10.23324 -0.87588 -0.83099 -0.78641 -0.75657 -0.74208 -0.69182 -0.64063 -0.61406 -0.59673 -0.53897 -0.50509 -0.48146 -0.46740 -0.45029 -0.44616 -0.42995 -0.42554 -0.41721 -0.40131 -0.38864 -0.37894 -0.35739 -0.35130 -0.33488 -0.27858 -0.26805 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1.12468 1.13823 1.14957 1.16300 1.17207 1.18923 1.20104 1.20865 1.21417 1.22106 1.23413 1.23744 1.26140 1.26439 1.27785 1.28629 1.29640 1.30135 1.30516 1.32195 1.32571 1.33501 1.34741 1.35175 1.36490 1.37947 1.39046 1.40009 1.40985 1.41342 1.42115 1.42330 1.44005 1.44504 1.44933 1.45665 1.48410 1.50852 1.52020 1.52880 1.53513 1.55269 1.56683 1.58826 1.59834 1.60977 1.62854 1.63901 1.65611 1.66357 1.67228 1.68850 1.70429 1.71052 1.72701 1.74245 1.75066 1.78192 1.80975 1.84616 1.86542 1.88807 1.91198 1.92801 1.94111 1.94844 1.96861 1.98381 1.99924 2.02368 2.02521 2.02897 2.06682 2.08331 2.09603 2.16333 2.19096 2.19339 2.24219 2.26192 2.27093 2.29610 2.32366 2.32427 2.34963 2.37684 2.39179 2.41084 2.43668 2.47123 2.48200 2.48789 2.51310 2.52913 2.55017 2.56700 2.60943 2.62189 2.63243 2.63655 2.63980 2.66104 2.67158 2.68802 2.69430 2.70981 2.71409 2.71780 2.72039 2.73661 2.74971 2.75866 2.76659 2.76897 2.78552 2.78665 2.80025 2.80773 2.81695 2.84134 2.85528 2.86232 2.88500 2.89015 2.90144 2.90577 2.92650 2.93149 2.93581 2.94105 2.94493 2.94738 2.96494 2.96722 2.96940 2.97869 2.98435 2.99558 3.01059 3.01899 3.03533 3.03680 3.04364 3.05810 3.08573 3.09325 3.11081 3.11921 3.12830 3.13191 3.13892 3.15108 3.16146 3.16829 3.18223 3.18438 3.21051 3.22406 3.22668 3.24108 3.25883 3.27465 3.27940 3.29432 3.29820 3.30627 3.31035 3.32441 3.33715 3.34805 3.36052 3.37963 3.38726 3.39127 3.40527 3.41717 3.42343 3.43454 3.43936 3.44457 3.45075 3.45531 3.47871 3.48385 3.49504 3.50520 3.53369 3.54065 3.55279 3.56588 3.58060 3.58959 3.61691 3.63790 3.64649 3.66191 3.68078 3.70397 3.71372 3.71835 3.73029 3.73448 3.74412 3.75136 3.75562 3.76586 3.77484 3.78251 3.78900 3.79352 3.80085 3.81044 3.82533 3.84466 3.86264 3.87236 3.87521 3.89360 3.89478 3.91682 3.92796 3.94631 3.94804 3.96500 3.98929 4.01224 4.02521 4.03946 4.05412 4.06922 4.07500 4.07969 4.08897 4.10379 4.10773 4.12714 4.15026 4.16530 4.17881 4.18656 4.19409 4.20188 4.20784 4.21243 4.21684 4.23171 4.25405 4.25925 4.27701 4.28893 4.30256 4.30442 4.32327 4.35980 4.37285 4.39932 4.41051 4.41809 4.46862 4.47412 4.50241 4.52911 4.53991 4.55092 4.55792 4.57732 4.59150 4.61435 4.62732 4.64371 4.65826 4.66845 4.70044 4.70922 4.71579 4.73850 4.74644 4.75983 4.77654 4.80041 4.82302 4.83607 4.84704 4.85326 4.87819 4.89293 4.91789 4.96221 4.97985 5.01664 5.04282 5.04934 5.06682 5.07236 5.12790 5.15338 5.16005 5.16778 5.17729 5.20491 5.22574 5.24318 5.27201 5.28192 5.30085 5.31442 5.33472 5.36588 5.39315 5.49140 5.53265 5.55792 5.56857 5.58147 5.59951 5.63961 5.67248 5.76451 5.85948 5.95059 6.05998 6.07097 6.55906 22.61017 22.90899 23.05994 23.11641 23.15375 23.16101 23.22644 23.30008 23.49366 23.69565 24.05802 -10.26778 -10.25732 -10.25121 -10.24404 -10.24196 -10.24189 -10.24143 -10.24127 -10.24051 -10.23328 -10.23235 -0.87534 -0.82464 -0.78402 -0.75669 -0.73792 -0.67753 -0.63402 -0.61331 -0.59319 -0.53709 -0.50059 -0.47878 -0.46551 -0.44792 -0.44028 -0.42834 -0.41951 -0.41702 -0.39566 -0.38660 -0.37651 -0.35640 -0.35091 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1.09061 1.09605 1.11868 1.12449 1.13883 1.15384 1.16340 1.17171 1.18938 1.20160 1.20795 1.21375 1.22210 1.23446 1.23739 1.25992 1.26346 1.27730 1.28456 1.29624 1.30114 1.30514 1.32166 1.32572 1.33418 1.34584 1.35102 1.36518 1.38123 1.39184 1.40028 1.41035 1.41486 1.41943 1.42545 1.44230 1.44728 1.44900 1.45456 1.48273 1.50973 1.52311 1.52897 1.53359 1.55285 1.56704 1.58876 1.59758 1.61024 1.63258 1.63964 1.65936 1.66497 1.67328 1.68924 1.70554 1.71220 1.72789 1.74479 1.75112 1.78159 1.80871 1.84795 1.86443 1.89071 1.91238 1.92899 1.94073 1.94841 1.96815 1.98441 1.99912 2.02382 2.02632 2.02908 2.06668 2.08650 2.10089 2.16191 2.19263 2.19870 2.24165 2.26175 2.27041 2.29767 2.32404 2.32479 2.35004 2.37650 2.39314 2.41315 2.43649 2.46984 2.48217 2.49004 2.50439 2.52091 2.55376 2.56153 2.59979 2.61948 2.62605 2.63498 2.63698 2.65548 2.67076 2.67890 2.69345 2.69938 2.71413 2.71762 2.71857 2.72801 2.74627 2.75229 2.76403 2.77445 2.78237 2.79174 2.80152 2.80436 2.82174 2.84603 2.85928 2.86436 2.88674 2.89540 2.90367 2.91195 2.92851 2.93084 2.93776 2.94198 2.94671 2.95242 2.96618 2.96799 2.97124 2.98448 2.98733 3.00175 3.01176 3.02550 3.03761 3.03897 3.04909 3.06305 3.09096 3.09628 3.11586 3.12285 3.13022 3.13933 3.14035 3.15191 3.16159 3.17605 3.18442 3.18850 3.21472 3.22748 3.23285 3.24184 3.26110 3.27839 3.28128 3.29540 3.29837 3.30748 3.31253 3.32499 3.33798 3.35163 3.36109 3.37836 3.38703 3.39493 3.40558 3.41716 3.42446 3.43354 3.44089 3.44612 3.45119 3.45705 3.47936 3.48671 3.49580 3.50814 3.53599 3.54624 3.55615 3.56587 3.57944 3.59202 3.61927 3.63984 3.64806 3.66272 3.68001 3.70407 3.71571 3.71734 3.72978 3.73478 3.74299 3.75312 3.75654 3.76621 3.77477 3.78348 3.78592 3.79410 3.80106 3.80918 3.82354 3.84499 3.86331 3.87211 3.87508 3.89124 3.89673 3.91772 3.92833 3.94457 3.94941 3.96586 3.98811 4.01231 4.02516 4.04123 4.05374 4.06924 4.07549 4.07807 4.08727 4.10498 4.10856 4.12887 4.15424 4.16300 4.17841 4.18355 4.19681 4.20249 4.20777 4.21219 4.21551 4.23061 4.25543 4.26352 4.27654 4.28988 4.30285 4.30517 4.32337 4.36171 4.37271 4.39772 4.41055 4.41526 4.46771 4.47634 4.49986 4.52845 4.54103 4.55117 4.55569 4.57356 4.59051 4.59917 4.62248 4.64177 4.65321 4.65989 4.69230 4.70496 4.70995 4.72324 4.72907 4.75329 4.77101 4.79657 4.81283 4.83477 4.84594 4.86443 4.87839 4.89191 4.92328 4.96554 4.98008 5.01694 5.04114 5.05152 5.06525 5.07592 5.11020 5.13756 5.15653 5.16439 5.16709 5.20550 5.22619 5.24130 5.26496 5.27692 5.29243 5.30619 5.32869 5.34706 5.37874 5.48577 5.51961 5.55732 5.56484 5.58510 5.59751 5.63987 5.67555 5.76301 5.86464 5.95124 6.06215 6.08093 6.55892 22.61021 22.91009 23.06031 23.11625 23.15278 23.15831 23.22639 23.30135 23.49307 23.70028 24.05835 2-A. 0.5263 -0.7169 0.0401 0.8903 -54.0476 -59.6745 -69.2029 -2.8140 0.1555 0.6833 6.9274 1.3005 -8.2279 -2.8140 0.1555 0.6833 3.3505 -3.6480 2.8104 -5.8510 -11.6685 9.1716 9.1441 -1.5513 -5.0295 -3.7364 -1914.0777 -657.7833 -147.8463 -25.2400 -3.6976 2.2219 -2.4928 8.8206 2.1420 -438.2660 -392.8292 -150.1759 3.4795 -0.6958 -9.6926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 FUNES 2024-11-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-425.5159276 S2=0.787451 S2-1=0. S2A=0.750655 RMSD=6.949e-09 Dipole=-0.0284636,-0.0625212,-0.3434595 Quadrupole=-2.7339128,-2.5723779,5.3062907,3.4985478,-1.1312915,-1.5637507 PG=C01 [X(C11H11)] 0 -1.3965510593 1.4387051403 -2.5549888782 0 -2.9212476441 3.1722639594 0.9660199624 0 -3.3342690692 3.2658612326 1.972560923 0 -2.257958524 3.960138497 0.602262343 0 -3.2594625038 2.0900055069 0.1405525826 0 -4.1463017982 0.9901636844 0.6476421905 0 -4.1003100849 0.5909512811 1.9906829045 0 -5.0374219589 0.3371038578 -0.2159578796 0 -4.9271827912 -0.4305329394 2.4576795298 0 -3.3996758904 1.0711430797 2.6778562066 0 -5.86371668 -0.6836475685 0.2507152203 0 -5.088622665 0.6398489686 -1.2652510861 0 -5.8126984581 -1.0709613847 1.5905780954 0 -4.872977397 -0.7315910331 3.5066872371 0 -6.5552883896 -1.1765079018 -0.4368752401 0 -6.4600126658 -1.871157527 1.9572088807 0 -2.7983925516 2.005475202 -1.1393410737 0 -2.3652901826 1.9299865783 -2.3702926574 0 -3.0830525592 2.4566964672 -3.5862850585 0 -4.0374870965 2.9333667111 -3.3220008972 0 -2.4551562365 3.1929400066 -4.1128925537 0 -3.2832547939 1.6370231816 -4.2947307514 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:-1.3966,1.4387,-2.555;-2.9212,3.1723,.966;-3.3343,3.2659,1.9726;-2.258,3.9601,.6023;-3.2595,2.09,.1406;-4.1463,.9902,.6476;-4.1003,.591,1.9907;-5.0374,.3371,-.216;-4.9272,-.4305,2.4577;-3.3997,1.0711,2.6779;-5.8637,-.6836,.2507;-5.0886,.6398,-1.2653;-5.8127,-1.071,1.5906;-4.873,-.7316,3.5067;-6.5553,-1.1765,-.4369;-6.46,-1.8712,1.9572;-2.7984,2.0055,-1.1393;-2.3653,1.93,-2.3703;-3.0831,2.4567,-3.5863;-4.0375,2.9334,-3.322;-2.4552,3.1929,-4.1129;-3.2833,1.637,-4.2947; chk=alk_rad_iso.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_iso.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 561 A 495 A 495 748 561 39 38 521.9534226401 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) -0.0204614680 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 4.210395 0.000000 5.252805 1.092004 0.000000 4.131330 1.092254 1.875682 0.000000 3.340745 1.402522 2.178184 2.171079 0.000000 4.244899 2.522634 2.755650 3.519751 1.501092 0.000000 5.356504 3.017167 2.782497 4.083307 2.525306 1.401872 0.000000 4.465482 3.730067 4.033356 4.639104 2.522083 1.402279 2.410784 0.000000 6.409856 4.385085 4.054139 5.463088 3.808344 2.429895 1.394717 2.783838 0.000000 5.615183 2.752088 2.306189 3.736028 2.737818 2.164666 1.092556 3.405170 2.153320 0.000000 5.686117 4.902840 4.996146 5.889807 3.806235 2.430784 2.785981 1.393729 2.410779 3.878376 0.000000 3.991615 4.011136 4.522955 4.746008 2.724897 2.160984 3.402978 1.093294 3.877111 4.311224 2.156517 0.000000 6.556410 5.172574 5.009646 6.238983 4.314313 2.813226 2.419568 2.418114 1.395045 3.404917 1.395653 3.406893 0.000000 7.317079 5.050180 4.549812 6.106254 4.679284 3.415646 2.155087 3.876498 1.092699 2.471321 3.403706 4.969783 2.160954 0.000000 6.159409 5.838337 5.992912 6.777314 4.676110 3.416703 3.878643 2.154935 3.403771 4.971054 1.092686 2.477189 2.161746 4.310430 0.000000 7.546772 6.240306 6.013275 7.314175 5.406901 3.905814 3.410469 3.409228 2.162276 4.306057 2.162838 4.309305 1.092588 2.493627 2.494645 0.000000 2.071339 2.410194 3.399952 2.673193 1.363033 2.457850 3.673271 2.940978 4.837814 3.975615 4.308114 2.669446 5.099310 5.777630 4.973202 6.166390 0.000000 1.101783 3.603238 4.645843 3.601266 2.670111 3.628112 4.880719 3.784009 5.953542 5.224115 5.093108 3.209690 6.048042 6.921805 5.562778 7.067016 1.307103 0.000000 2.223548 4.611041 5.623044 4.526041 3.748987 4.605145 5.968114 4.435238 6.947404 6.423354 5.684754 3.565171 6.833392 7.979929 5.930883 7.801571 2.504429 1.507065 0.000000 3.129994 4.437362 5.351397 4.429540 3.647719 4.421080 5.806502 4.169887 6.746265 6.314504 5.402056 3.255047 6.581751 7.794930 5.617325 7.538046 2.675882 2.169968 1.099093 0.000000 2.573917 5.100296 6.149057 4.781231 4.467121 5.511342 6.835972 5.478138 7.900183 7.176936 6.759237 4.643542 7.872961 8.905380 7.029670 8.861721 3.220232 2.154015 1.101646 1.787920 0.000000 2.574040 5.492132 6.475698 5.516216 4.458419 5.058688 6.424038 4.626368 7.250678 6.996481 5.718861 3.664895 6.954720 8.306604 5.788369 7.841293 3.213617 2.152196 1.101744 1.787617 1.771917 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:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3/rA:22nHC3HHC3C3C3C3C3HC3HC3HHHC2C3CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s5;s1s17;s18;s19;s19;s19;/rC:3.2209,-.291,1.7297;.847,2.3581,-.5228;-.0275,2.9004,-.8884;1.8139,2.866,-.5333;.7463,1.0295,-.085;-.5855,.3384,-.0407;-1.7544,1.049,.2659;-.6851,-1.0356,-.3023;-2.9899,.403,.3046;-1.6991,2.1162,.4934;-1.9197,-1.6812,-.2637;.2166,-1.6031,-.5475;-3.0779,-.9637,.039;-3.8892,.9726,.551;-1.9771,-2.7515,-.476;-4.0461,-1.4691,.0696;1.8474,.3291,.3087;2.9047,-.3461,.6757;3.7458,-1.2152,-.2234;3.3701,-1.2176,-1.2563;4.7898,-.8637,-.2288;3.7556,-2.2517,.15; 2.1268976 0.6647776 0.5291205 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -425.350142585295 -425.359943050883 -0.009800465588 -425.360008322978 -0.000065272095 -425.360057340581 -0.000049017603 -425.360068614435 -0.000011273854 -425.360071430110 -0.000002815675 -425.360072314695 -0.000000884586 -425.360072656705 -0.000000342010 -425.360072795554 -0.000000138849 -425.360072835057 -0.000000039503 -425.360072842762 -0.000000007705 -425.360072844155 -0.000000001393 -425.360072844343 -0.000000000188 -425.360072844407 -0.000000000065 -425.360072844 14 0.7912 4.228590177307e+02 -2.030515483097e+03 6.603666380401e+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. 0.7912 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 0.02004 0.05119 -0.01039 -0.01001 -0.04855 0.01001 -0.00456 -0.00371 0.00180 0.00045 0.00191 0.00045 -0.00143 -0.00019 -0.00022 0.00042 0.04238 -0.03438 0.04759 -0.00073 -0.00131 -0.00124 89.55885 57.55290 -46.44115 -44.75780 -54.57612 11.25317 -5.13189 -4.16658 2.02341 2.00723 2.15108 2.01826 -1.60336 -0.86133 -0.97497 1.88676 47.64175 -38.65130 53.50365 -3.24868 -5.84959 -5.54315 31.95682 20.53630 -16.57136 -15.97070 -19.47412 4.01541 -1.83119 -1.48674 0.72200 0.71623 0.76756 0.72017 -0.57212 -0.30734 -0.34789 0.67324 16.99976 -13.79174 19.09143 -1.15921 -2.08728 -1.97794 29.87362 19.19758 -15.49110 -14.92960 -18.20464 3.75365 -1.71181 -1.38982 0.67494 0.66954 0.71752 0.67322 -0.53482 -0.28731 -0.32522 0.62936 15.89158 -12.89269 17.84689 -1.08364 -1.95121 -1.84900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.003874 -0.353931 0.014952 0.027233 0.089123 -0.004273 0.012763 0.017427 -0.004256 0.008956 -0.005563 0.000220 0.013298 0.001660 -0.000462 -0.000147 -0.332391 0.007476 0.010954 -0.001453 0.005735 -0.001313 -0.001517 -0.262880 -0.021833 -0.020622 0.087730 -0.013528 0.012805 0.007366 -0.006771 -0.005439 -0.005339 0.003609 0.011380 -0.001171 0.000995 0.000790 -0.187538 -0.027641 0.003536 -0.001135 -0.001705 0.004694 -0.002358 0.616811 0.006881 -0.006611 -0.176853 0.017802 -0.025569 -0.024793 0.011027 -0.003517 0.010901 -0.003829 -0.024679 -0.000489 -0.000533 -0.000644 0.519929 0.020165 -0.014490 0.002587 -0.004029 -0.003380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.006578 -0.072762 -0.042766 0.034310 0.003257 0.004901 0.005118 0.004263 0.000140 0.001762 0.001188 0.007159 0.001715 -0.000174 0.001277 -0.000576 0.010149 -0.061711 -0.036738 -0.005598 -0.001611 -0.003547 0.004810 -0.186561 0.018156 -0.008336 0.043708 0.005534 -0.012664 -0.003238 0.002037 -0.003268 0.003358 0.001782 -0.004531 -0.000504 0.000378 -0.000228 -0.112522 0.018608 -0.021065 -0.002727 -0.001048 -0.000543 -0.003573 0.362680 0.001083 0.013662 -0.102522 -0.008041 0.007288 0.014481 -0.004371 0.000049 -0.003657 0.002115 0.007450 -0.000189 0.000172 0.000369 0.300554 0.014557 0.019916 0.004796 0.000581 -0.001218 0.4527 0.8578 0.2435 -0.4765 0.0019 0.8792 0.7536 -0.514 0.4096 -0.006 -0.005 0.011 -3.203 -2.653 5.856 -1.143 -0.947 2.09 -1.068 -0.885 1.953 1 H 1 0.5637 0.8051 -0.1843 0.8075 -0.4904 0.3278 -0.1735 0.3336 0.9266 -0.3969 -0.3855 0.7823 -53.254 -51.726 104.98 -19.002 -18.457 37.459 -17.764 -17.254 35.018 2 C 13 0.564 0.804 -0.1884 -0.1817 0.3434 0.9214 0.8056 -0.4854 0.3398 -0.0521 0.0037 0.0484 -27.79 1.976 25.813 -9.916 0.705 9.211 -9.27 0.659 8.61 3 H 1 -0.4313 0.8169 -0.3829 -0.1577 0.3496 0.9235 0.8883 0.4588 -0.022 -0.0451 -0.0 0.0452 -24.087 -0.008 24.094 -8.595 -0.003 8.597 -8.034 -0.003 8.037 4 H 1 -0.137 0.3164 0.9387 0.9357 0.3522 0.0179 -0.325 0.8808 -0.3444 -0.2178 0.0912 0.1266 -29.226 12.236 16.99 -10.429 4.366 6.063 -9.749 4.081 5.667 5 C 13 -0.4103 0.8746 0.2584 0.8949 0.4406 -0.0701 0.1752 -0.2025 0.9635 -0.0182 -0.0023 0.0205 -2.443 -0.308 2.751 -0.872 -0.11 0.981 -0.815 -0.103 0.917 6 C 13 0.2933 -0.1901 0.9369 -0.4939 0.809 0.3187 0.8186 0.5562 -0.1434 -0.031 0.0126 0.0185 -4.161 1.684 2.477 -1.485 0.601 0.884 -1.388 0.562 0.826 7 C 13 0.0943 -0.3625 0.9272 -0.4101 0.8345 0.368 0.9072 0.415 0.0699 -0.0308 0.0117 0.0191 -4.131 1.564 2.567 -1.474 0.558 0.916 -1.378 0.522 0.856 8 C 13 -0.171 0.9558 0.2393 0.9783 0.1936 -0.0744 0.1174 -0.2213 0.9681 -0.0079 -0.0044 0.0123 -1.059 -0.588 1.647 -0.378 -0.21 0.588 -0.353 -0.196 0.549 9 C 13 -0.1734 0.9467 -0.2714 0.1918 0.3027 0.9336 0.966 0.1099 -0.2341 -0.0058 -0.0042 0.0099 -3.082 -2.226 5.308 -1.1 -0.794 1.894 -1.028 -0.743 1.771 10 H 1 0.6943 -0.6733 -0.2544 0.6994 0.7146 0.0174 0.17 -0.19 0.967 -0.0079 -0.0043 0.0122 -1.066 -0.572 1.639 -0.38 -0.204 0.585 -0.356 -0.191 0.547 11 C 13 0.7909 -0.607 -0.0774 -0.0609 -0.204 0.9771 0.6089 0.7681 0.1983 -0.0054 -0.0044 0.0098 -2.907 -2.338 5.245 -1.037 -0.834 1.872 -0.97 -0.78 1.75 12 H 1 0.1186 -0.1957 0.9735 -0.478 0.8481 0.2287 0.8703 0.4924 -0.007 -0.0267 0.0124 0.0143 -3.587 1.667 1.92 -1.28 0.595 0.685 -1.196 0.556 0.64 13 C 13 0.1094 0.9456 0.3063 0.1885 -0.3223 0.9277 0.976 -0.0438 -0.2135 -0.0013 -5.0E-4 0.0018 -0.668 -0.281 0.949 -0.238 -0.1 0.338 -0.223 -0.094 0.316 14 H 1 0.8368 -0.4447 -0.3194 0.2066 -0.2838 0.9364 0.507 0.8495 0.1456 -0.0013 -5.0E-4 0.0018 -0.685 -0.267 0.953 -0.245 -0.095 0.34 -0.229 -0.089 0.318 15 H 1 0.2231 -0.1471 0.9636 0.8777 0.4604 -0.1329 -0.4241 0.8754 0.2318 -8.0E-4 -4.0E-4 0.0012 -0.402 -0.221 0.623 -0.143 -0.079 0.222 -0.134 -0.074 0.208 16 H 1 0.8397 -0.474 0.2652 0.5329 0.8131 -0.2342 -0.1046 0.338 0.9353 -0.3737 -0.2675 0.6411 -50.141 -35.89 86.031 -17.891 -12.807 30.698 -16.725 -11.972 28.697 17 C 13 0.5954 0.7716 -0.2239 -0.0217 0.294 0.9556 0.8031 -0.5641 0.1918 -0.0795 0.0242 0.0553 -10.666 3.25 7.416 -3.806 1.16 2.646 -3.558 1.084 2.474 18 C 13 0.6135 0.773 -0.1615 0.3942 -0.1226 0.9108 0.6842 -0.6225 -0.3799 -0.0298 -0.0263 0.0561 -3.997 -3.528 7.525 -1.426 -1.259 2.685 -1.333 -1.177 2.51 19 C 13 0.641 0.7445 -0.187 0.594 -0.3268 0.7351 -0.4861 0.5822 0.6517 -0.0072 -0.0017 0.0089 -3.82 -0.933 4.753 -1.363 -0.333 1.696 -1.274 -0.311 1.585 20 H 1 0.0743 -0.1793 0.981 0.2224 0.9619 0.1589 0.9721 -0.2064 -0.1114 -0.0042 -0.002 0.0062 -2.249 -1.058 3.306 -0.802 -0.377 1.18 -0.75 -0.353 1.103 21 H 1 PT1399.100S Mon Nov 4 14:36:21 2024 -10.25370 -10.24587 -10.24302 -10.23789 -10.23001 -10.22927 -10.22908 -10.22869 -10.22845 -10.22751 -10.21846 -0.89162 -0.84723 -0.80123 -0.76932 -0.75470 -0.70383 -0.65096 -0.62294 -0.60592 -0.54489 -0.51132 -0.48649 -0.47075 -0.45399 -0.44886 -0.43241 -0.42793 -0.41950 -0.40324 -0.39138 -0.38068 -0.35759 -0.35211 -0.33744 -0.27681 -0.26881 -0.26035 -0.20178 -0.02788 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1.20553 1.22091 1.23221 1.23811 1.24384 1.25878 1.26611 1.26962 1.29704 1.31257 1.31683 1.33773 1.33945 1.34951 1.35314 1.36178 1.36450 1.37650 1.38917 1.40087 1.42532 1.43059 1.43693 1.45124 1.45315 1.46309 1.46884 1.47950 1.48584 1.49814 1.50435 1.51293 1.52396 1.54793 1.55212 1.56624 1.57351 1.59361 1.60521 1.62846 1.63262 1.65010 1.65160 1.68784 1.69295 1.70029 1.71379 1.71660 1.73758 1.74892 1.76752 1.77403 1.80774 1.83110 1.86408 1.88347 1.90489 1.92253 1.94607 1.96206 1.97791 2.00168 2.00819 2.02093 2.03678 2.05817 2.06063 2.06492 2.10302 2.12098 2.13453 2.20437 2.23018 2.23801 2.28746 2.30459 2.31692 2.33737 2.37582 2.37915 2.39266 2.42216 2.45244 2.45418 2.50569 2.53125 2.53962 2.56584 2.58201 2.58671 2.59640 2.62448 2.64534 2.65624 2.67467 2.68505 2.70125 2.71075 2.72063 2.74432 2.75093 2.75742 2.77266 2.78161 2.79412 2.79678 2.80303 2.81410 2.82302 2.83315 2.84585 2.84925 2.86398 2.86860 2.87154 2.89347 2.90993 2.92584 2.94656 2.94979 2.95983 2.96424 2.98799 2.99236 2.99644 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4.44232 4.47176 4.48417 4.49074 4.54542 4.55329 4.59176 4.61270 4.63109 4.64838 4.65704 4.67479 4.67684 4.70795 4.72804 4.73008 4.73997 4.75781 4.77334 4.78703 4.79789 4.82681 4.84640 4.86200 4.88027 4.90360 4.92346 4.94476 4.96472 4.98574 5.00494 5.01196 5.02749 5.08809 5.11273 5.16280 5.16411 5.19354 5.21326 5.22731 5.25987 5.28397 5.31047 5.33312 5.33875 5.35365 5.37331 5.39392 5.40624 5.41948 5.43199 5.44493 5.44972 5.47489 5.50798 5.59319 5.62149 5.63826 5.66066 5.68287 5.71812 5.73997 5.78074 5.83845 5.98140 6.06299 6.18932 6.20027 6.69674 22.71218 23.00973 23.15918 23.21714 23.25389 23.26078 23.32617 23.40165 23.59541 23.79889 24.15728 -10.25748 -10.24529 -10.23970 -10.23339 -10.22947 -10.22921 -10.22874 -10.22849 -10.22777 -10.21949 -10.21734 -0.89085 -0.83937 -0.79781 -0.76948 -0.75009 -0.68882 -0.64366 -0.62219 -0.60146 -0.54325 -0.50632 -0.48354 -0.46948 -0.45195 -0.44365 -0.43093 -0.42143 -0.41931 -0.39913 -0.38998 -0.37778 -0.35715 -0.35158 -0.32091 -0.27315 -0.26773 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1.16631 1.17508 1.18832 1.20000 1.20808 1.22250 1.23591 1.23975 1.24545 1.26212 1.26742 1.27625 1.30040 1.31365 1.31788 1.33880 1.34102 1.35285 1.35470 1.36426 1.36667 1.38112 1.39065 1.40222 1.42854 1.43272 1.44512 1.45503 1.46028 1.46402 1.46971 1.48120 1.49399 1.49932 1.51027 1.51488 1.52932 1.55094 1.55498 1.57419 1.57512 1.59603 1.60654 1.63248 1.63723 1.65339 1.66364 1.69004 1.69944 1.70400 1.71609 1.71936 1.74399 1.75252 1.77524 1.78027 1.81037 1.83520 1.86544 1.89040 1.90806 1.92721 1.94849 1.96609 1.97944 2.00212 2.01063 2.02259 2.03848 2.05983 2.06332 2.06658 2.10308 2.12602 2.13945 2.20729 2.23094 2.24182 2.28743 2.30494 2.31932 2.34420 2.37648 2.38044 2.39554 2.42448 2.45767 2.45848 2.50939 2.53462 2.54285 2.56796 2.58843 2.59328 2.60225 2.62693 2.64809 2.65791 2.67719 2.69131 2.70619 2.71731 2.72399 2.74846 2.75411 2.76172 2.77727 2.78437 2.80102 2.80691 2.80898 2.82043 2.83200 2.83918 2.84847 2.85432 2.86832 2.87302 2.88292 2.90246 2.91535 2.92819 2.95074 2.95608 2.96798 2.96905 2.99240 2.99726 2.99899 3.01041 3.01208 3.01986 3.02366 3.03758 3.03827 3.04428 3.05810 3.06645 3.07390 3.08517 3.09388 3.10511 3.10885 3.12245 3.14890 3.16005 3.17290 3.17507 3.18972 3.19319 3.20458 3.20728 3.23124 3.23934 3.24705 3.26311 3.28380 3.28955 3.29394 3.31565 3.31979 3.33030 3.33943 3.35328 3.35856 3.36880 3.37489 3.38733 3.40254 3.40775 3.41713 3.43801 3.44640 3.46367 3.46886 3.47785 3.48588 3.49890 3.50276 3.50458 3.52217 3.53086 3.55163 3.55536 3.55950 3.56951 3.59613 3.61855 3.62893 3.63666 3.64460 3.65902 3.68052 3.69919 3.70817 3.72309 3.74828 3.76031 3.76984 3.77438 3.78494 3.79449 3.79613 3.81311 3.81486 3.82536 3.83586 3.84265 3.84884 3.85336 3.85623 3.87191 3.88963 3.91115 3.92583 3.92826 3.94438 3.95617 3.97810 3.98960 4.00118 4.01107 4.02052 4.02202 4.05298 4.07893 4.08325 4.09398 4.10627 4.11847 4.13908 4.14604 4.15977 4.16192 4.16870 4.19555 4.21321 4.22484 4.23953 4.25191 4.25694 4.26567 4.27219 4.27470 4.27834 4.29298 4.31517 4.32267 4.33800 4.35476 4.36739 4.37431 4.38893 4.43428 4.44370 4.47462 4.48715 4.49308 4.54686 4.55425 4.59338 4.61414 4.63625 4.64927 4.65842 4.67700 4.67777 4.70940 4.72989 4.73176 4.74081 4.75813 4.77619 4.78852 4.79910 4.82905 4.85041 4.86435 4.88409 4.90744 4.92761 4.94783 4.96669 4.98615 5.00660 5.01870 5.03682 5.09079 5.11479 5.16471 5.16529 5.19363 5.21412 5.22858 5.26074 5.28574 5.31192 5.33387 5.33911 5.35396 5.37415 5.39604 5.40795 5.42413 5.43446 5.44608 5.45344 5.47597 5.51035 5.59510 5.62279 5.63902 5.66206 5.68549 5.71826 5.74053 5.78747 5.83869 5.98215 6.06296 6.18984 6.20125 6.69682 22.71223 23.00801 23.15986 23.21722 23.25443 23.26451 23.32586 23.40537 23.59729 23.80572 24.15833 2-A. 0.5721 -0.7202 0.0201 0.9200 -53.3245 -58.9882 -69.2682 -2.9655 0.1178 0.7618 7.2025 1.5388 -8.7413 -2.9655 0.1178 0.7618 2.0164 -3.6374 2.9631 -6.5072 -12.0538 9.7274 9.7880 -1.5558 -5.3270 -3.9572 -1897.7396 -652.6899 -147.5312 -25.0759 -4.1190 2.8211 -2.3586 9.5139 2.2452 -434.7052 -392.7665 -150.3840 3.6743 -0.6197 -10.2053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 FUNES 2024-11-04T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-425.3600728 S2=0.791232 S2-1=0. S2A=0.75061 RMSD=8.304e-09 Dipole=-0.0270099,-0.0489138,-0.3576063 Quadrupole=-2.8991389,-2.7124327,5.6115716,3.7295437,-1.0935242,-1.6024966 PG=C01 [X(C11H11)] 0 -1.3965510593 1.4387051403 -2.5549888782 0 -2.9212476441 3.1722639594 0.9660199624 0 -3.3342690692 3.2658612326 1.972560923 0 -2.257958524 3.960138497 0.602262343 0 -3.2594625038 2.0900055069 0.1405525826 0 -4.1463017982 0.9901636844 0.6476421905 0 -4.1003100849 0.5909512811 1.9906829045 0 -5.0374219589 0.3371038578 -0.2159578796 0 -4.9271827912 -0.4305329394 2.4576795298 0 -3.3996758904 1.0711430797 2.6778562066 0 -5.86371668 -0.6836475685 0.2507152203 0 -5.088622665 0.6398489686 -1.2652510861 0 -5.8126984581 -1.0709613847 1.5905780954 0 -4.872977397 -0.7315910331 3.5066872371 0 -6.5552883896 -1.1765079018 -0.4368752401 0 -6.4600126658 -1.871157527 1.9572088807 0 -2.7983925516 2.005475202 -1.1393410737 0 -2.3652901826 1.9299865783 -2.3702926574 0 -3.0830525592 2.4566964672 -3.5862850585 0 -4.0374870965 2.9333667111 -3.3220008972 0 -2.4551562365 3.1929400066 -4.1128925537 0 -3.2832547939 1.6370231816 -4.2947307514