Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 196.1599 0 2 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.4973,.5349,-.3158;-4.6479,-2.0057,-.1119;-5.5075,-2.4515,-.6219;-4.0943,-2.6468,.5719;-4.287,-.7345,-.3388;-5.0117,.0995,-1.3558;-5.5798,-.462,-2.5181;-5.1429,1.4823,-1.1679;-6.2647,.3306,-3.4369;-5.4672,-1.5307,-2.7126;-5.8293,2.2757,-2.0866;-4.7163,1.9453,-.2781;-6.3979,1.7027,-3.2241;-6.6957,-.1293,-4.3296;-5.9223,3.3487,-1.9061;-6.9336,2.3286,-3.9487;-3.1172,-.0872,.3529;-2.7367,-.1482,1.644;-3.4026,-.872,2.7707;-4.4096,-1.2074,2.4585;-2.8142,-1.7523,3.0746;-3.5015,-.2177,3.656;-1.2721,.7346,2.057;-.7086,.3622,1.1612;-.7026,.2495,3.2974;-.8917,.7931,4.2326;.052,-.9774,3.3792;.4088,-1.2654,4.4081;.3117,-1.6893,2.4164;-1.5472,2.2483,2.0212;-2.1514,2.5391,2.9013;-.5601,2.8165,2.0777;-2.0872,2.5895,1.0928; /usr/local/CompChem/Gaussian/g16/g16 Output=alk_rad_ts_relax.log chk=alk_rad_ts_relax.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 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 18 19 19 19 23 23 23 25 25 27 27 30 30 30 17 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 23 20 21 22 24 25 30 26 27 28 29 31 32 33 1.1038 1.0944 1.0887 1.3408 1.5017 1.5053 1.4103 1.4017 1.3934 1.0921 1.3945 1.09 1.3949 1.0928 1.3948 1.092 1.0971 1.3473 1.4956 1.7593 1.1064 1.1017 1.1052 1.1219 1.4485 1.5389 1.098 1.4427 1.1264 1.2253 1.1065 1.1403 1.127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 5 17 17 19 18 18 18 20 20 21 18 18 18 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 5 18 18 19 23 23 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 116.8874 121.2493 121.8556 120.7465 122.6227 116.5814 122.0995 120.1481 117.7523 120.9926 119.6632 119.3348 121.2636 119.4675 119.2598 120.3902 119.5465 120.0631 120.2826 119.4756 120.2411 119.31 120.4653 120.2206 113.5979 116.583 129.8158 128.1774 115.934 115.8886 109.8381 110.8986 110.9077 108.7683 108.905 107.4521 93.6777 111.1206 109.8346 112.0339 113.434 114.8051 119.7252 122.6111 117.5658 115.7812 124.0827 120.1361 109.7339 109.5273 113.7413 107.5988 108.3012 107.7423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 1 1 5 5 17 17 17 23 23 23 17 17 17 19 19 19 18 18 24 24 30 30 18 18 18 24 24 24 25 25 25 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 6 17 6 17 7 8 7 8 1 18 1 18 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 23 19 23 20 21 22 20 21 22 24 25 30 24 25 30 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 -3.1206 179.5247 175.8467 -1.508 -31.8958 148.0598 145.613 -34.4314 137.8539 -42.8478 -39.604 139.6944 179.0358 -2.0854 -0.9208 177.958 -178.9801 -0.0876 0.9774 179.8699 0.1996 -179.9969 -178.6828 1.1207 -0.3124 179.3937 -179.2072 0.4989 0.4913 179.7607 -179.3112 -0.0417 -0.4374 -179.7087 179.8588 0.5875 178.034 -1.9669 -1.247 178.7521 -11.937 108.3201 -132.3706 168.0639 -71.679 47.6303 -44.8445 -160.1744 71.6961 135.1547 19.8248 -108.3047 -98.9686 77.3428 157.7041 -25.9845 26.4285 -157.2601 73.5591 -168.5339 -47.9223 176.8952 -65.1977 55.4138 -52.5056 65.4015 -173.987 -177.7636 2.3117 -1.3769 178.6984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00143 0.00242 0.00366 0.00615 0.00845 0.01352 0.01508 0.01545 0.01653 0.01874 0.02035 0.02076 0.02094 0.02138 0.02145 0.02159 0.02164 0.02169 0.02210 0.02747 0.02979 0.03334 0.04373 0.04823 0.05364 0.05566 0.06325 0.06997 0.07085 0.07307 0.13739 0.14813 0.15844 0.15880 0.15936 0.15979 0.15997 0.15998 0.16000 0.16001 0.16002 0.16038 0.16048 0.16070 0.16140 0.16257 0.16295 0.18090 0.20931 0.21532 0.21968 0.22020 0.22046 0.22530 0.23556 0.24787 0.24971 0.25933 0.26954 0.29133 0.29744 0.30717 0.30931 0.31341 0.32001 0.32666 0.32803 0.33052 0.33230 0.33297 0.33396 0.33724 0.33961 0.34053 0.34325 0.34493 0.34579 0.34582 0.34822 0.34988 0.36409 0.38342 0.39651 0.41348 0.41945 0.44988 0.45883 0.46421 0.46642 0.57256 0.60795 0.92385 -2.40698215e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.07346 2.06668 2.06479 2.54075 2.82213 2.79742 2.65328 2.65256 2.63341 2.06492 2.63526 2.06555 2.63803 2.06502 2.63605 2.06501 2.06475 2.54444 2.84200 2.89180 2.07616 2.08373 2.07950 2.07814 2.82181 2.90428 2.06972 2.70651 2.10351 2.32593 2.07997 2.07970 2.07982 2.04364 2.12380 2.11572 2.11894 2.13798 2.02616 2.12143 2.09762 2.06413 2.10911 2.08828 2.08564 2.11048 2.08594 2.08667 2.09918 2.08836 2.09560 2.09759 2.08901 2.09659 2.08575 2.09836 2.09905 2.00399 2.04878 2.22946 2.17822 2.06758 2.03725 1.95441 1.93650 1.93771 1.87393 1.89418 1.86351 1.87422 1.92258 1.95445 1.87244 1.89620 1.94066 2.08525 2.13895 2.05880 2.02190 2.16277 2.09851 1.95401 1.92723 1.92118 1.88156 1.89016 1.88785 -0.04745 3.11048 3.08713 -0.03812 -0.56773 2.57143 2.55852 -0.58551 2.36854 -0.82174 -0.75752 2.33538 3.12313 -0.03744 -0.01607 3.10654 -3.12194 0.00504 0.01730 -3.13891 0.00586 3.13694 -3.11678 0.01430 -0.00830 3.13241 -3.13527 0.00544 0.00355 3.13809 -3.12749 0.00705 -0.00234 -3.13688 3.14014 0.00560 3.08986 -0.03272 -0.00196 -3.12454 -0.37348 1.72006 -2.49374 2.74940 -1.44025 0.62914 -0.15981 -2.19350 1.92037 2.99926 0.96557 -1.20375 -1.28387 1.83655 2.96451 -0.19825 0.89338 -2.26938 1.10535 -3.08123 -0.99802 -3.11065 -1.01405 1.06916 -1.05386 1.04275 3.12595 -3.12194 0.02021 -0.00122 3.14094 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 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 0.00001 -0.00001 0.00000 -0.00001 0.00002 -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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00003 -0.00007 -0.00005 -0.00009 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00014 -0.00019 -0.00011 -0.00017 -0.00013 -0.00019 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00005 -0.00005 2.07346 2.06668 2.06479 2.54075 2.82214 2.79742 2.65327 2.65256 2.63341 2.06493 2.63526 2.06555 2.63803 2.06502 2.63605 2.06501 2.06476 2.54445 2.84200 2.89181 2.07616 2.08373 2.07950 2.07814 2.82181 2.90428 2.06972 2.70651 2.10351 2.32593 2.07997 2.07970 2.07982 2.04365 2.12379 2.11573 2.11893 2.13800 2.02615 2.12143 2.09763 2.06413 2.10911 2.08827 2.08564 2.11048 2.08594 2.08668 2.09918 2.08836 2.09560 2.09759 2.08901 2.09658 2.08575 2.09836 2.09905 2.00399 2.04877 2.22947 2.17822 2.06757 2.03725 1.95441 1.93650 1.93771 1.87393 1.89418 1.86351 1.87421 1.92258 1.95445 1.87243 1.89621 1.94067 2.08524 2.13895 2.05880 2.02190 2.16277 2.09851 1.95401 1.92723 1.92118 1.88156 1.89016 1.88785 -0.04745 3.11050 3.08711 -0.03812 -0.56776 2.57136 2.55847 -0.58560 2.36857 -0.82172 -0.75748 2.33542 3.12312 -0.03746 -0.01604 3.10657 -3.12192 0.00506 0.01727 -3.13893 0.00584 3.13693 -3.11679 0.01429 -0.00829 3.13242 -3.13527 0.00544 0.00354 3.13809 -3.12750 0.00705 -0.00233 -3.13688 3.14015 0.00560 3.08986 -0.03272 -0.00195 -3.12453 -0.37345 1.72009 -2.49371 2.74943 -1.44021 0.62917 -0.15982 -2.19350 1.92036 2.99925 0.96557 -1.20375 -1.28401 1.83636 2.96440 -0.19842 0.89325 -2.26957 1.10534 -3.08124 -0.99803 -3.11067 -1.01406 1.06914 -1.05387 1.04274 3.12595 -3.12193 0.02022 -0.00126 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000501 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.141590e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 18 19 19 19 23 23 23 25 25 27 27 30 30 30 17 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 23 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0972 1.0936 1.0926 1.3445 1.4934 1.4803 1.4041 1.4037 1.3935 1.0927 1.3945 1.093 1.396 1.0928 1.3949 1.0928 1.0926 1.3465 1.5039 1.5303 1.0987 1.1027 1.1004 1.0997 1.4932 1.5369 1.0952 1.4322 1.1131 1.2308 1.1007 1.1005 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 5 17 17 19 18 18 18 20 20 21 18 18 18 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 5 18 18 19 23 23 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.0922 121.6846 121.2221 121.4064 122.4974 116.0902 121.5491 120.185 118.2658 120.8432 119.6495 119.4984 120.9217 119.5155 119.5576 120.2742 119.6541 120.069 120.1831 119.6914 120.1255 119.5047 120.2271 120.2669 114.8201 117.3862 127.7388 124.8027 118.4634 116.7256 111.9797 110.9533 111.0227 107.3683 108.5282 106.7713 107.3849 110.156 111.9818 107.2827 108.6443 111.1914 119.4758 122.5529 117.9606 115.8464 123.9176 120.236 111.9566 110.422 110.0757 107.8054 108.2982 108.1661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 1 1 5 5 17 17 17 23 23 23 17 17 17 19 19 19 18 18 24 24 30 30 18 18 18 24 24 24 25 25 25 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 6 17 6 17 7 8 7 8 1 18 1 18 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 23 19 23 20 21 22 20 21 22 24 25 30 24 25 30 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 -2.7187 178.2174 176.8797 -2.1842 -32.5286 147.332 146.5923 -33.547 135.7075 -47.0824 -43.4029 133.8072 178.9423 -2.1451 -0.9209 177.9917 -178.874 0.2888 0.9911 -179.8461 0.3356 179.7333 -178.5786 0.8191 -0.4754 179.4739 -179.6378 0.3114 0.2032 179.7991 -179.192 0.404 -0.1341 -179.7299 179.9168 0.3211 177.036 -1.8747 -0.1121 -179.0228 -21.3988 98.5522 -142.8808 157.529 -82.52 36.047 -9.1566 -125.6784 110.0289 171.8449 55.323 -68.9696 -73.5604 105.2265 169.854 -11.3592 51.187 -130.0262 63.3317 -176.5415 -57.1825 -178.2274 -58.1006 61.2584 -60.3818 59.7451 179.104 -178.8742 1.1581 -0.0698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0230087165 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 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.4973,.5349,-.3158;-4.6479,-2.0057,-.1119;-5.5075,-2.4515,-.6219;-4.0943,-2.6468,.5719;-4.287,-.7345,-.3388;-5.0117,.0995,-1.3558;-5.5798,-.462,-2.5181;-5.1429,1.4823,-1.1678;-6.2647,.3306,-3.4369;-5.4672,-1.5307,-2.7126;-5.8293,2.2757,-2.0866;-4.7163,1.9454,-.2781;-6.3979,1.7027,-3.2241;-6.6957,-.1293,-4.3296;-5.9223,3.3487,-1.9061;-6.9336,2.3286,-3.9486;-3.1172,-.0872,.3529;-2.7367,-.1482,1.644;-3.4026,-.872,2.7707;-4.4096,-1.2074,2.4585;-2.8142,-1.7523,3.0746;-3.5016,-.2177,3.656;-1.2721,.7346,2.057;-.7086,.3622,1.1612;-.7026,.2495,3.2975;-.8917,.7931,4.2326;.052,-.9774,3.3792;.4088,-1.2654,4.4081;.3117,-1.6893,2.4164;-1.5471,2.2483,2.0212;-2.1514,2.5391,2.9013;-.5601,2.8165,2.0777;-2.0872,2.5895,1.0928; 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3.874698 2.153081 3.401369 4.966478 1.092033 2.464600 2.161564 4.309040 0.000000 6.007890 6.223389 5.995806 7.297369 5.423802 3.922353 3.415662 3.413997 2.168209 4.309562 2.165519 4.305363 1.097058 2.498585 2.497023 0.000000 1.103808 2.497931 3.500531 2.748504 1.505291 2.558135 3.801003 2.979902 4.944139 4.123525 4.346260 2.662080 5.173236 5.893540 4.977681 6.237333 0.000000 2.089173 3.191511 4.256338 3.038949 2.584265 3.773034 5.050159 4.044094 6.204140 5.324102 5.418134 3.463521 6.366199 7.166419 5.914322 7.417897 1.347313 0.000000 3.510737 3.338456 4.293624 2.909132 3.235755 4.534448 5.734044 4.907485 6.940620 5.895980 6.276112 4.354089 7.179038 7.861967 6.784921 8.237753 2.557920 1.495578 0.000000 3.793284 2.702005 3.498854 2.393851 2.839649 4.076690 5.166327 4.574094 6.368856 5.287982 5.899548 4.185987 6.686836 7.243396 6.488090 7.741082 2.712675 2.141000 1.106373 0.000000 4.102013 3.685131 4.626739 2.949901 3.854397 5.280812 6.371119 5.821004 7.657952 6.370122 7.207862 5.341464 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0.000000 3.314712 0.000000 4.241450 1.093638 0.000000 3.629753 1.092642 1.865028 0.000000 2.181493 1.344506 2.132692 2.127101 0.000000 2.756409 2.476005 2.719488 3.479573 1.493406 0.000000 3.908839 3.001723 2.764000 4.065835 2.529005 1.404054 0.000000 2.951662 3.679945 4.005360 4.595688 2.511678 1.403673 2.410039 0.000000 4.897546 4.367841 4.041426 5.444527 3.808607 2.433020 1.393540 2.783588 0.000000 4.319444 2.757974 2.295116 3.732044 2.745385 2.164099 1.092711 3.403751 2.153035 0.000000 4.175304 4.860251 4.974694 5.852076 3.798576 2.434486 2.785547 1.394521 2.410957 3.878012 0.000000 2.646073 3.957007 4.495865 4.698876 2.714394 2.162590 3.403444 1.093045 3.876603 4.311284 2.154827 0.000000 5.013000 5.142721 4.994245 6.211125 4.310411 2.817165 2.419132 2.417967 1.395987 3.405238 1.394937 3.405053 0.000000 5.843602 5.045034 4.545569 6.097168 4.682334 3.418840 2.154746 3.876283 1.092760 2.472284 3.403496 4.969313 2.161381 0.000000 4.739722 5.792295 5.972261 6.736370 4.666857 3.420150 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9.071603 8.040527 8.184100 6.101827 9.209418 10.018402 8.543141 10.239681 4.197623 2.957764 2.933632 4.024277 2.716468 2.718109 2.244729 3.089842 1.095249 0.000000 4.224171 5.851429 6.922184 5.264040 5.511761 6.715098 7.812751 7.026116 8.990761 7.880616 8.317664 6.430712 9.220959 9.863470 8.746689 10.236579 4.233960 3.496099 4.183819 5.208390 3.913065 4.414784 2.565648 2.604908 1.432224 2.172970 0.000000 5.276264 6.556472 7.595295 5.833393 6.385605 7.668281 8.728796 8.051853 9.954028 8.714186 9.367392 7.466187 10.246691 10.798823 9.817999 11.277559 5.194582 4.377902 4.797493 5.832635 4.318687 4.957776 3.537337 3.703187 2.163418 2.431270 1.113128 0.000000 3.898100 5.938348 6.987874 5.489015 5.466232 6.522639 7.530129 6.829976 8.639497 7.602321 8.038116 6.324853 8.871938 9.471684 8.476543 9.849363 4.198300 3.824745 4.831958 5.762917 4.676702 5.208923 2.932210 2.479527 2.352342 3.299335 1.230828 2.033180 0.000000 3.592664 5.630935 6.637076 5.530966 4.806013 5.548574 6.938270 5.176782 7.824528 7.463909 6.315943 4.189984 7.561771 8.884244 6.387250 8.467383 3.483566 2.542515 3.193793 3.998168 3.890905 2.805661 1.536879 2.156846 2.500184 2.818871 3.699337 4.543925 4.145976 0.000000 4.347982 5.804846 6.766295 5.620021 5.155129 5.979731 7.371114 5.654535 8.292192 7.863663 6.812273 4.668900 8.054838 9.349528 6.886993 8.969769 3.989082 2.848156 2.942927 3.723029 3.617737 2.210147 2.199652 3.089373 2.786906 2.668333 4.150311 4.816605 4.837973 1.100671 0.000000 4.293247 6.620472 7.650124 6.481315 5.768460 6.472885 7.846568 6.039231 8.690736 8.381260 7.102270 5.041356 8.369816 9.748750 7.085851 9.233310 4.374468 3.495358 4.198028 5.065381 4.768144 3.763101 2.180254 2.485504 2.758626 3.099003 3.702962 4.476035 4.094803 1.100528 1.778608 0.000000 3.382076 5.570847 6.502192 5.684026 4.573185 5.035639 6.428783 4.429152 7.167672 7.086969 5.446965 3.376941 6.753735 8.249404 5.408409 7.599255 3.374481 2.771233 3.541570 4.102889 4.432281 3.243102 2.175900 2.500853 3.450997 3.852271 4.579989 5.511566 4.831222 1.100592 1.784221 1.782617 0.000000 1.0445793 0.2298390 0.2219895 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 0.7653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00126 -0.00105 0.00008 0.00006 0.00830 -0.00034 0.00031 -0.00008 0.00003 -0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00053 0.10614 -0.00271 0.00006 0.00052 0.00029 -0.04168 0.00942 0.13524 -0.01066 -0.04881 -0.00044 0.09884 0.01121 -0.00018 -0.00073 0.00014 5.64787 -1.17553 0.34896 0.28445 9.33578 -0.38322 0.34973 -0.09031 0.03485 -0.00147 -0.03641 0.02385 0.01007 0.01834 0.00010 -0.01176 -0.59742 119.31996 -3.04216 0.27336 2.30595 1.29708 -46.85745 42.09613 152.03172 -47.66389 -54.87476 -1.97786 -59.91597 12.60621 -0.81590 -3.25075 0.61637 2.01530 -0.41946 0.12452 0.10150 3.33124 -0.13674 0.12479 -0.03222 0.01243 -0.00052 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0.000464 0.000504 0.000516 0.001064 0.000226 0.000266 0.000352 0.000233 0.007141 0.048277 0.000922 0.000221 0.000382 -0.002662 0.003608 0.001772 -0.158761 -0.023385 0.002350 0.004910 -0.163223 0.003964 0.000515 0.000585 0.001882 -0.001191 -0.000110 0.000311 0.001140 0.003587 -0.000247 0.000000 -0.000466 -0.000059 0.000195 -0.000218 -0.000649 -0.000140 -0.000005 -0.000247 -0.000108 0.000311 0.030042 -0.003822 -0.000506 -0.000190 0.000335 -0.010014 -0.003397 -0.094710 0.044363 0.025596 -0.006948 -0.086024 -0.006319 -0.000590 -0.004664 -0.003153 0.2024 0.9762 0.0775 0.9166 -0.161 -0.366 0.3448 -0.1451 0.9274 -0.0035 -0.0024 0.0059 -1.847 -1.278 3.125 -0.659 -0.456 1.115 -0.616 -0.426 1.042 1 H 1 -0.6692 0.2762 0.6898 -0.1374 0.8663 -0.4802 0.7302 0.4162 0.5418 -0.0033 4.0E-4 0.0029 -0.442 0.047 0.395 -0.158 0.017 0.141 -0.148 0.016 0.132 2 C 13 0.7084 -0.2976 -0.64 -0.0967 0.8572 -0.5057 0.6991 0.4202 0.5785 -6.0E-4 -4.0E-4 0.001 -0.338 -0.219 0.557 -0.121 -0.078 0.199 -0.113 -0.073 0.186 3 H 1 -0.2909 -0.3645 0.8846 -0.6993 0.712 0.0633 0.6529 0.6002 0.462 -0.0014 -0.0012 0.0026 -0.772 -0.625 1.397 -0.276 -0.223 0.499 -0.258 -0.208 0.466 4 H 1 -0.0653 0.901 -0.4289 0.6907 -0.2694 -0.6711 0.7202 0.3401 0.6047 -0.0059 -0.003 0.009 -0.796 -0.409 1.205 -0.284 -0.146 0.43 -0.265 -0.136 0.402 5 C 13 0.7804 0.0582 -0.6226 0.0531 0.9859 0.1586 0.623 -0.1568 0.7663 -0.001 -6.0E-4 0.0016 -0.132 -0.08 0.212 -0.047 -0.028 0.076 -0.044 -0.027 0.071 6 C 13 -0.1893 0.9763 0.1045 0.7529 0.2126 -0.6228 0.6303 0.0392 0.7754 -6.0E-4 -3.0E-4 9.0E-4 -0.08 -0.035 0.115 -0.028 -0.013 0.041 -0.027 -0.012 0.038 7 C 13 0.0703 0.8965 0.4374 0.7487 0.2423 -0.617 0.6591 -0.3709 0.6542 -7.0E-4 -4.0E-4 0.001 -0.092 -0.048 0.139 -0.033 -0.017 0.05 -0.031 -0.016 0.046 8 C 13 0.7703 0.1857 -0.61 -0.0624 0.974 0.2177 0.6346 -0.1296 0.7619 -4.0E-4 -2.0E-4 6.0E-4 -0.051 -0.028 0.079 -0.018 -0.01 0.028 -0.017 -0.009 0.026 9 C 13 0.5187 0.619 -0.5897 -0.6027 0.754 0.2613 0.6063 0.2198 0.7642 -4.0E-4 -3.0E-4 7.0E-4 -0.205 -0.18 0.384 -0.073 -0.064 0.137 -0.068 -0.06 0.128 10 H 1 0.7584 0.1947 -0.622 0.081 0.9188 0.3863 0.6467 -0.3433 0.6811 -4.0E-4 -3.0E-4 7.0E-4 -0.059 -0.038 0.097 -0.021 -0.014 0.035 -0.02 -0.013 0.032 11 C 13 -0.4513 0.3882 0.8035 0.5635 0.8222 -0.0807 0.692 -0.4163 0.5897 -9.0E-4 -8.0E-4 0.0017 -0.482 -0.434 0.915 -0.172 -0.155 0.327 -0.161 -0.145 0.305 12 H 1 -0.0169 0.9427 0.3332 -0.6617 -0.2604 0.7031 0.7496 -0.2086 0.6282 -3.0E-4 -1.0E-4 4.0E-4 -0.044 -0.01 0.054 -0.016 -0.004 0.019 -0.015 -0.003 0.018 13 C 13 0.7398 0.326 -0.5885 -0.244 0.9452 0.2168 0.627 -0.0168 0.7789 -2.0E-4 -2.0E-4 4.0E-4 -0.099 -0.094 0.193 -0.035 -0.034 0.069 -0.033 -0.031 0.064 14 H 1 0.7355 0.1415 -0.6626 0.2135 0.8797 0.4249 0.643 -0.454 0.6168 -3.0E-4 -3.0E-4 6.0E-4 -0.159 -0.156 0.315 -0.057 -0.056 0.112 -0.053 -0.052 0.105 15 H 1 -0.1242 0.8797 0.4591 0.7623 0.3808 -0.5234 0.6352 -0.2849 0.7178 -2.0E-4 -2.0E-4 3.0E-4 -0.094 -0.089 0.183 -0.034 -0.032 0.065 -0.031 -0.03 0.061 16 H 1 -0.5697 0.8175 0.085 0.7754 0.5689 -0.2741 0.2724 0.0903 0.9579 -0.0237 4.0E-4 0.0233 -3.176 0.051 3.125 -1.133 0.018 1.115 -1.059 0.017 1.042 17 C 13 -0.175 -0.3062 0.9357 -0.4957 0.8486 0.1849 0.8507 0.4315 0.3003 -0.0754 -0.0481 0.1234 -10.112 -6.448 16.56 -3.608 -2.301 5.909 -3.373 -2.151 5.524 18 C 13 -0.3635 0.8754 0.3185 0.3867 -0.1693 0.9065 0.8476 0.4527 -0.277 -0.0092 0.0034 0.0058 -1.236 0.463 0.774 -0.441 0.165 0.276 -0.412 0.154 0.258 19 C 13 -0.3376 0.8574 0.3886 0.1393 -0.3627 0.9214 0.9309 0.3652 0.003 -0.0033 -0.0017 0.005 -1.751 -0.928 2.679 -0.625 -0.331 0.956 -0.584 -0.31 0.894 20 H 1 -0.1568 0.1684 0.9732 -0.6264 0.7449 -0.2298 0.7636 0.6456 0.0113 -0.0056 -0.0038 0.0095 -2.989 -2.053 5.043 -1.067 -0.733 1.799 -0.997 -0.685 1.682 21 H 1 -0.1311 0.9558 -0.2631 0.1641 0.2827 0.9451 0.9777 0.0808 -0.1939 -0.006 -0.0038 0.0098 -3.202 -2.038 5.241 -1.143 -0.727 1.87 -1.068 -0.68 1.748 22 H 1 0.8823 0.4693 0.0351 -0.4054 0.7201 0.5631 0.239 -0.5111 0.8256 -0.0261 0.0017 0.0244 -3.499 0.23 3.269 -1.249 0.082 1.166 -1.167 0.077 1.09 23 C 13 0.962 0.269 -0.0469 -0.2498 0.9363 0.2468 0.1103 -0.2257 0.9679 -0.0067 -0.0045 0.0112 -3.562 -2.4 5.962 -1.271 -0.856 2.127 -1.188 -0.801 1.989 24 H 1 0.4432 -0.4756 0.7598 -0.33 0.7015 0.6316 0.8334 0.5307 -0.154 -0.4101 -0.399 0.8091 -55.03 -53.541 108.571 -19.636 -19.105 38.741 -18.356 -17.859 36.215 25 C 13 -0.5155 0.6671 -0.5378 0.8354 0.531 -0.142 -0.1908 0.5225 0.831 -0.0533 -0.0041 0.0574 -28.431 -2.208 30.639 -10.145 -0.788 10.933 -9.484 -0.737 10.22 26 H 1 0.8134 0.5501 -0.189 0.4209 -0.3323 0.8441 -0.4016 0.7661 0.5018 -0.0658 0.0099 0.056 -8.834 1.324 7.51 -3.152 0.472 2.68 -2.947 0.442 2.505 27 C 13 0.8428 0.5354 -0.056 -0.212 0.4258 0.8796 -0.4948 0.7295 -0.4723 -0.0088 -0.0058 0.0146 -4.673 -3.111 7.784 -1.667 -1.11 2.778 -1.559 -1.038 2.597 28 H 1 0.4313 -0.6343 0.6416 -0.233 0.6088 0.7584 0.8716 0.4766 -0.1148 -0.5423 -0.5365 1.0787 39.238 38.82 -78.058 14.001 13.852 -27.853 13.088 12.949 -26.037 29 O 17 0.7469 0.145 -0.649 0.5225 0.4758 0.7076 -0.4114 0.8675 -0.2796 -0.0101 -0.0083 0.0184 -1.36 -1.115 2.476 -0.485 -0.398 0.883 -0.454 -0.372 0.826 30 C 13 -0.4273 -0.192 0.8835 0.7451 0.4788 0.4644 -0.5122 0.8567 -0.0615 -0.0043 -0.004 0.0083 -2.306 -2.126 4.431 -0.823 -0.758 1.581 -0.769 -0.709 1.478 31 H 1 -0.5647 0.3137 0.7634 0.8253 0.2128 0.523 0.0016 0.9254 -0.3791 -0.005 -0.0037 0.0087 -2.687 -1.953 4.64 -0.959 -0.697 1.656 -0.896 -0.652 1.548 32 H 1 -6.20107678e-01 1.06357224e+00 8.80243229e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 1 6 1 6 1 6 1 8 6 1 1 1 -0.002324541 -0.001708469 0.002094290 -0.002517232 -0.002699438 -0.000868258 0.000313433 0.000070423 0.000599855 0.001731673 -0.001174985 0.002120598 0.007559736 0.008034493 0.003083635 0.000636927 -0.001390705 -0.000525978 0.002697317 0.000495254 0.004315227 -0.000355776 0.000282747 -0.000033235 -0.000458998 -0.001245566 0.000239807 0.000104485 -0.000540984 0.000037672 -0.000593533 -0.000184297 -0.000319788 0.001173726 0.000895119 0.001777516 -0.000376272 0.003008528 -0.001148047 0.000238795 -0.000060808 -0.000064519 -0.000126457 0.000510680 -0.000129908 0.001323436 -0.001976143 0.001929745 -0.000784591 0.000050449 -0.002656991 0.033420937 0.023259421 0.012279472 -0.006212172 0.003276522 -0.004564382 0.003642280 -0.000397582 0.003933012 -0.000631692 -0.000623926 0.000118982 0.000786078 -0.001373689 -0.002044456 -0.050896505 -0.021924794 -0.047982795 0.003648281 0.010431647 0.014400839 0.005271771 -0.007461229 0.011643666 0.000897935 -0.000781723 -0.001718588 0.001070246 0.002444624 0.008540224 -0.002636067 0.002382785 -0.006269161 -0.000242170 -0.001172056 -0.002777474 0.013237626 0.007740793 -0.004807580 0.001160347 0.000302049 -0.003204908 -0.019688238 -0.010157903 -0.001055024 0.008929213 -0.008311236 0.013056554 0.050896505 0.009690410 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7649 0.7658 0.7662 0.7663 0.7662 0.7661 0.7661 0.7661 0.7661 0.7662 0.7663 0.7664 0.7664 0.7664 0.7665 0.7665 0.7665 0.7665 0.7665 0.7665 0.7665 open 1 1 1 -656.304279254034 -656.304280657202 -0.000001403168 -656.304280780272 -0.000000123070 -656.304280787644 -0.000000007372 -656.304280788500 -0.000000000856 -656.304280788772 -0.000000000272 -656.304280788791 -0.000000000019 -656.304280788802 -0.000000000011 -656.304280789 8 0.7665 6.488880508739e+02 -3.501039363571e+03 1.205692967599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7665 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00015 0.00108 -0.00003 -0.00006 0.00117 -0.00002 -0.00008 -0.00011 0.00005 0.00001 0.00006 0.00002 -0.00006 -0.00000 -0.00000 0.00001 0.00209 0.04765 -0.00030 -0.00011 0.00023 0.00002 -0.02838 0.00114 0.14419 -0.01089 -0.05289 -0.00027 0.11298 0.03082 -0.00034 -0.00030 0.00157 0.67525 1.21305 -0.14106 -0.28471 1.31656 -0.01950 -0.09131 -0.12526 0.06025 0.03148 0.06408 0.08134 -0.06681 -0.01704 -0.01119 0.02836 2.35430 53.56744 -0.33226 -0.49965 1.03894 0.06827 -31.90154 5.07473 162.09631 -48.67739 -59.45919 -1.20975 -68.48863 34.64225 -1.52561 -1.35003 7.00909 0.24095 0.43285 -0.05034 -0.10159 0.46978 -0.00696 -0.03258 -0.04470 0.02150 0.01123 0.02287 0.02903 -0.02384 -0.00608 -0.00399 0.01012 0.84007 19.11419 -0.11856 -0.17829 0.37072 0.02436 -11.38326 1.81079 57.84000 -17.36930 -21.21652 -0.43167 -24.43845 12.36121 -0.54438 -0.48173 2.50102 0.22524 0.40463 -0.04705 -0.09497 0.43916 -0.00650 -0.03046 -0.04178 0.02010 0.01050 0.02137 0.02713 -0.02229 -0.00568 -0.00373 0.00946 0.78531 17.86817 -0.11083 -0.16667 0.34655 0.02277 -10.64121 1.69275 54.06951 -16.23703 -19.83345 -0.40353 -22.84535 11.55541 -0.50889 -0.45032 2.33798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.000187 0.001476 0.000811 0.001004 0.002094 0.000643 -0.000125 0.000071 0.000228 0.000158 0.000217 0.000347 -0.000137 0.000070 0.000056 0.000043 -0.004066 0.037943 0.007054 0.003714 0.007489 0.005570 0.000342 -0.005695 -0.016960 -0.026490 0.006612 0.005469 0.045925 -0.008654 0.000299 -0.004216 -0.001243 -0.002740 -0.002537 -0.000579 -0.000492 -0.001285 -0.000810 -0.000206 -0.000279 -0.000352 -0.000380 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AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.3896,.3044,-.3514;-4.8056,-1.898,.196;-5.7167,-2.3237,-.2339;-4.3073,-2.4759,.978;-4.3116,-.7193,-.2215;-4.9503,.041,-1.3369;-5.5877,-.6147,-2.4024;-4.9269,1.4445,-1.3386;-6.198,.1097,-3.4246;-5.5907,-1.7067,-2.4409;-5.5387,2.1701,-2.3604;-4.434,1.9758,-.5204;-6.178,1.5054,-3.4069;-6.6848,-.4206,-4.2468;-5.5157,3.2624,-2.3371;-6.6539,2.0725,-4.2104;-3.102,-.1082,.374;-2.8115,.0403,1.6804;-3.6974,-.4022,2.8123;-4.7439,-.5124,2.4966;-3.3698,-1.3764,3.2118;-3.6575,.3131,3.6476;-1.4992,.7286,2.0621;-.9122,.8513,1.1403;-.7078,-.1448,2.979;-1.0274,-.2631,4.0199;.4523,-.8649,2.5468;.9459,-1.4978,3.3181;.9065,-.8133,1.404;-1.7358,2.1148,2.6821;-2.2942,2.0525,3.6285;-.7759,2.6115,2.8897;-2.3061,2.7479,1.9854; Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.3896,.3044,-.3514;-4.8056,-1.898,.196;-5.7167,-2.3237,-.2339;-4.3073,-2.4759,.978;-4.3116,-.7193,-.2215;-4.9503,.041,-1.3369;-5.5877,-.6147,-2.4024;-4.9269,1.4445,-1.3386;-6.198,.1097,-3.4246;-5.5907,-1.7067,-2.4409;-5.5387,2.1701,-2.3604;-4.434,1.9758,-.5204;-6.178,1.5054,-3.4069;-6.6848,-.4206,-4.2468;-5.5157,3.2624,-2.3371;-6.6539,2.0725,-4.2104;-3.102,-.1082,.374;-2.8115,.0403,1.6804;-3.6974,-.4022,2.8123;-4.7439,-.5124,2.4966;-3.3698,-1.3764,3.2118;-3.6575,.3131,3.6476;-1.4992,.7286,2.0621;-.9122,.8513,1.1403;-.7078,-.1448,2.979;-1.0274,-.2631,4.0199;.4523,-.8649,2.5468;.9459,-1.4978,3.3181;.9065,-.8133,1.404;-1.7358,2.1148,2.6821;-2.2942,2.0525,3.6285;-.7759,2.6115,2.8897;-2.3061,2.7479,1.9854; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_ts_relax.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 18 19 19 19 23 23 23 25 25 27 27 30 30 30 17 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 23 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0972 1.0936 1.0926 1.3445 1.4934 1.4803 1.4041 1.4037 1.3935 1.0927 1.3945 1.093 1.396 1.0928 1.3949 1.0928 1.0926 1.3465 1.5039 1.5303 1.0987 1.1027 1.1004 1.0997 1.4932 1.5369 1.0952 1.4322 1.1131 1.2308 1.1007 1.1005 1.1006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 5 17 17 19 18 18 18 20 20 21 18 18 18 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 1 1 5 5 17 17 17 23 23 23 17 17 17 19 19 19 18 18 24 24 30 30 18 18 18 24 24 24 25 25 25 23 23 26 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 27 6 17 6 17 7 8 7 8 1 18 1 18 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 23 19 23 20 21 22 20 21 22 24 25 30 24 25 30 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 29 -2.7187 178.2174 176.8797 -2.1842 -32.5286 147.332 146.5923 -33.547 135.7075 -47.0824 -43.4029 133.8072 178.9423 -2.1451 -0.9209 177.9917 -178.874 0.2888 0.9911 -179.8461 0.3356 179.7333 -178.5786 0.8191 -0.4754 179.4739 -179.6378 0.3114 0.2032 179.7991 -179.192 0.404 -0.1341 -179.7299 179.9168 0.3211 177.036 -1.8747 -0.1121 -179.0228 -21.3988 98.5522 -142.8808 157.529 -82.52 36.047 -9.1566 -125.6784 110.0289 171.8449 55.323 -68.9696 -73.5604 105.2265 169.854 -11.3592 51.187 -130.0262 63.3317 -176.5415 -57.1825 -178.2274 -58.1006 61.2584 -60.3818 59.7451 179.104 -178.8742 1.1581 -0.0698 179.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00156 0.00221 0.00357 0.00469 0.00642 0.01112 0.01376 0.01688 0.01763 0.01843 0.01925 0.02150 0.02369 0.02459 0.02514 0.02655 0.02785 0.02901 0.02985 0.03062 0.03276 0.04109 0.04327 0.04443 0.04563 0.04778 0.05253 0.05423 0.05669 0.07084 0.10289 0.10720 0.10949 0.11259 0.11621 0.11853 0.11995 0.12043 0.12113 0.12370 0.12463 0.12760 0.13296 0.13959 0.14110 0.14441 0.15729 0.16296 0.16787 0.18006 0.18396 0.18812 0.19256 0.19809 0.20124 0.23226 0.23549 0.24977 0.26271 0.29022 0.30038 0.31216 0.31981 0.33458 0.33632 0.34030 0.34402 0.34404 0.34448 0.34638 0.34785 0.34942 0.35160 0.35425 0.36103 0.36252 0.36360 0.36377 0.36397 0.36482 0.36499 0.36554 0.36793 0.39132 0.42931 0.43786 0.48675 0.48936 0.52403 0.62186 0.64034 0.77865 Angle between quadratic step and forces= 80.04 degrees. 1 2 0.00012256 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.07346 2.06668 2.06479 2.54075 2.82213 2.79742 2.65328 2.65256 2.63341 2.06492 2.63526 2.06555 2.63803 2.06502 2.63605 2.06501 2.06475 2.54444 2.84200 2.89180 2.07616 2.08373 2.07950 2.07814 2.82181 2.90428 2.06972 2.70651 2.10351 2.32593 2.07997 2.07970 2.07982 2.04364 2.12380 2.11572 2.11894 2.13798 2.02616 2.12143 2.09762 2.06413 2.10911 2.08828 2.08564 2.11048 2.08594 2.08667 2.09918 2.08836 2.09560 2.09759 2.08901 2.09659 2.08575 2.09836 2.09905 2.00399 2.04878 2.22946 2.17822 2.06758 2.03725 1.95441 1.93650 1.93771 1.87393 1.89418 1.86351 1.87422 1.92258 1.95445 1.87244 1.89620 1.94066 2.08525 2.13895 2.05880 2.02190 2.16277 2.09851 1.95401 1.92723 1.92118 1.88156 1.89016 1.88785 -0.04745 3.11048 3.08713 -0.03812 -0.56773 2.57143 2.55852 -0.58551 2.36854 -0.82174 -0.75752 2.33538 3.12313 -0.03744 -0.01607 3.10654 -3.12194 0.00504 0.01730 -3.13891 0.00586 3.13694 -3.11678 0.01430 -0.00830 3.13241 -3.13527 0.00544 0.00355 3.13809 -3.12749 0.00705 -0.00234 -3.13688 3.14014 0.00560 3.08986 -0.03272 -0.00196 -3.12454 -0.37348 1.72006 -2.49374 2.74940 -1.44025 0.62914 -0.15981 -2.19350 1.92037 2.99926 0.96557 -1.20375 -1.28387 1.83655 2.96451 -0.19825 0.89338 -2.26938 1.10535 -3.08123 -0.99802 -3.11065 -1.01405 1.06916 -1.05386 1.04275 3.12595 -3.12194 0.02021 -0.00122 3.14094 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00022 -0.00013 -0.00019 -0.00016 -0.00021 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00004 -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 0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 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 0.00002 -0.00002 -0.00000 -0.00006 -0.00009 -0.00007 -0.00010 0.00004 0.00004 0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00016 -0.00022 -0.00013 -0.00019 -0.00016 -0.00021 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00004 2.07345 2.06668 2.06479 2.54075 2.82214 2.79742 2.65327 2.65256 2.63341 2.06493 2.63526 2.06555 2.63803 2.06502 2.63605 2.06501 2.06476 2.54445 2.84199 2.89181 2.07616 2.08373 2.07950 2.07814 2.82181 2.90428 2.06972 2.70651 2.10351 2.32593 2.07997 2.07970 2.07982 2.04365 2.12379 2.11573 2.11893 2.13800 2.02615 2.12143 2.09763 2.06413 2.10911 2.08827 2.08564 2.11048 2.08594 2.08668 2.09918 2.08836 2.09560 2.09759 2.08901 2.09658 2.08575 2.09836 2.09905 2.00398 2.04877 2.22947 2.17822 2.06757 2.03725 1.95441 1.93650 1.93771 1.87393 1.89418 1.86351 1.87421 1.92256 1.95446 1.87243 1.89622 1.94067 2.08524 2.13895 2.05880 2.02190 2.16277 2.09851 1.95401 1.92723 1.92119 1.88156 1.89016 1.88785 -0.04745 3.11050 3.08712 -0.03812 -0.56779 2.57134 2.55845 -0.58561 2.36859 -0.82171 -0.75747 2.33543 3.12312 -0.03745 -0.01605 3.10656 -3.12193 0.00506 0.01728 -3.13892 0.00585 3.13693 -3.11679 0.01429 -0.00829 3.13241 -3.13527 0.00543 0.00354 3.13809 -3.12750 0.00705 -0.00233 -3.13688 3.14015 0.00560 3.08985 -0.03273 -0.00196 -3.12454 -0.37347 1.72008 -2.49373 2.74942 -1.44023 0.62916 -0.15980 -2.19347 1.92039 2.99926 0.96560 -1.20373 -1.28403 1.83633 2.96438 -0.19844 0.89322 -2.26960 1.10534 -3.08124 -0.99803 -3.11067 -1.01406 1.06915 -1.05386 1.04275 3.12596 -3.12193 0.02023 -0.00126 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000533 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.310032e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 5 5 6 6 7 7 8 8 9 9 11 11 13 17 18 18 19 19 19 23 23 23 25 25 27 27 30 30 30 17 3 4 5 6 17 7 8 9 10 11 12 13 14 13 15 16 18 19 23 20 21 22 24 25 30 26 27 28 29 31 32 33 1.0972 1.0936 1.0926 1.3445 1.4934 1.4803 1.4041 1.4037 1.3935 1.0927 1.3945 1.093 1.396 1.0928 1.3949 1.0928 1.0926 1.3465 1.5039 1.5303 1.0987 1.1027 1.1004 1.0997 1.4932 1.5369 1.0952 1.4322 1.1131 1.2308 1.1007 1.1005 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 1 1 5 17 17 19 18 18 18 20 20 21 18 18 18 24 24 25 23 23 26 25 25 28 23 23 23 31 31 32 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 27 27 27 30 30 30 30 30 30 4 5 5 6 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 5 18 18 19 23 23 20 21 22 21 22 22 24 25 30 25 30 30 26 27 27 28 29 29 31 32 33 32 33 33 117.0922 121.6846 121.2221 121.4064 122.4974 116.0902 121.5491 120.185 118.2658 120.8432 119.6495 119.4984 120.9217 119.5155 119.5576 120.2742 119.6541 120.069 120.1831 119.6914 120.1255 119.5047 120.2271 120.2669 114.8201 117.3862 127.7388 124.8027 118.4634 116.7256 111.9797 110.9533 111.0227 107.3683 108.5282 106.7713 107.3849 110.156 111.9818 107.2827 108.6443 111.1914 119.4758 122.5529 117.9606 115.8464 123.9176 120.236 111.9566 110.422 110.0757 107.8054 108.2982 108.1661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 4 4 2 2 17 17 2 2 6 6 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 1 1 5 5 17 17 17 23 23 23 17 17 17 19 19 19 18 18 24 24 30 30 18 18 18 24 24 24 25 25 25 23 23 26 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 5 5 5 5 6 6 6 6 17 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 30 30 30 27 27 27 6 17 6 17 7 8 7 8 1 18 1 18 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 23 19 23 20 21 22 20 21 22 24 25 30 24 25 30 26 27 26 27 26 27 31 32 33 31 32 33 31 32 33 28 29 28 -2.7187 178.2174 176.8797 -2.1842 -32.5286 147.332 146.5923 -33.547 135.7075 -47.0824 -43.4029 133.8072 178.9423 -2.1451 -0.9209 177.9917 -178.874 0.2888 0.9911 -179.8461 0.3356 179.7333 -178.5786 0.8191 -0.4754 179.4739 -179.6378 0.3114 0.2032 179.7991 -179.192 0.404 -0.1341 -179.7299 179.9168 0.3211 177.036 -1.8747 -0.1121 -179.0228 -21.3988 98.5522 -142.8808 157.529 -82.52 36.047 -9.1566 -125.6784 110.0289 171.8449 55.323 -68.9696 -73.5604 105.2265 169.854 -11.3592 51.187 -130.0262 63.3317 -176.5415 -57.1825 -178.2274 -58.1006 61.2584 -60.3818 59.7451 179.104 -178.8742 1.1581 -0.0698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231635799 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 3.314712 0.000000 4.241450 1.093638 0.000000 3.629753 1.092642 1.865028 0.000000 2.181493 1.344506 2.132692 2.127101 0.000000 2.756409 2.476005 2.719488 3.479573 1.493406 0.000000 3.908839 3.001723 2.764000 4.065835 2.529005 1.404054 0.000000 2.951662 3.679945 4.005360 4.595688 2.511678 1.403673 2.410039 0.000000 4.897546 4.367841 4.041426 5.444527 3.808607 2.433020 1.393540 2.783588 0.000000 4.319444 2.757974 2.295116 3.732044 2.745385 2.164099 1.092711 3.403751 2.153035 0.000000 4.175304 4.860251 4.974694 5.852076 3.798576 2.434486 2.785547 1.394521 2.410957 3.878012 0.000000 2.646073 3.957007 4.495865 4.698876 2.714394 2.162590 3.403444 1.093045 3.876603 4.311284 2.154827 0.000000 5.013000 5.142721 4.994245 6.211125 4.310411 2.817165 2.419132 2.417967 1.395987 3.405238 1.394937 3.405053 0.000000 5.843602 5.045034 4.545569 6.097168 4.682334 3.418840 2.154746 3.876283 1.092760 2.472284 3.403496 4.969313 2.161381 0.000000 4.739722 5.792295 5.972261 6.736370 4.666857 3.420150 3.878286 2.156026 3.404073 4.970746 1.092759 2.474998 2.161036 4.310184 0.000000 6.016857 6.212751 6.001493 7.288030 5.403020 3.909786 3.409835 3.409420 2.162949 4.306312 2.162427 4.307358 1.092621 2.493574 2.494106 0.000000 1.097225 2.477440 3.480637 2.724691 1.480331 2.523120 3.760870 2.945245 4.905337 4.083293 4.313352 2.630101 5.134306 5.855428 4.953493 6.195909 0.000000 2.091890 3.152268 4.206266 3.010306 2.538558 3.698482 4.980503 3.944775 6.126471 5.268887 5.319882 3.349991 6.273776 7.095473 5.816777 7.320923 1.346462 0.000000 3.495532 3.211046 4.129056 2.834955 3.111547 4.356930 5.550857 4.706657 6.738997 5.734394 6.063331 4.159934 6.962139 7.665243 6.576663 8.011546 2.527103 1.503921 0.000000 3.784299 2.686377 3.418002 2.520375 2.759992 3.878784 4.972204 4.309499 6.128752 5.150038 5.605129 3.922962 6.401516 7.017739 6.181372 7.437360 2.713790 2.169255 1.098658 0.000000 4.059805 3.380617 4.275266 2.660365 3.620206 5.019747 6.084271 5.575672 7.365331 6.082328 6.952000 5.128276 7.745808 8.217825 7.544091 8.818716 3.119750 2.159558 1.102661 1.773746 0.000000 4.195219 4.256833 5.124312 3.915027 4.057501 5.156661 6.417866 5.268216 7.517379 6.699785 6.563758 4.554149 7.585544 8.486681 6.925907 8.592023 3.347001 2.158725 1.100422 1.785034 1.768346 0.000000 2.607301 4.616704 5.689929 4.396552 3.901403 4.892530 6.201008 4.881316 7.250230 6.553537 6.160668 4.103477 7.239135 8.247011 6.473478 8.229375 2.473602 1.530272 2.583309 3.500982 3.041658 2.710143 0.000000 2.169546 4.858868 5.920414 4.756355 3.984576 4.806183 6.046469 4.755515 7.023342 6.423122 5.949611 4.052862 6.988078 7.997516 6.252828 7.942850 2.510486 2.134648 3.481932 4.287274 3.910617 3.756727 1.099707 0.000000 3.757924 5.254592 6.337102 4.732251 4.853907 6.054815 7.279678 6.242507 8.438760 7.460421 7.563388 5.534240 8.568894 9.381468 7.936368 9.589625 3.538238 2.479164 3.005226 4.081386 2.942270 3.059009 1.493238 2.101148 0.000000 4.613677 5.618717 6.658080 4.990720 5.383610 6.646609 7.884535 6.843678 9.071603 8.040527 8.184100 6.101827 9.209418 10.018402 8.543141 10.239681 4.197623 2.957764 2.933632 4.024277 2.716468 2.718109 2.244729 3.089842 1.095249 0.000000 4.224171 5.851429 6.922184 5.264040 5.511761 6.715098 7.812751 7.026116 8.990761 7.880616 8.317664 6.430712 9.220959 9.863470 8.746689 10.236579 4.233960 3.496099 4.183819 5.208390 3.913065 4.414784 2.565648 2.604908 1.432224 2.172970 0.000000 5.276264 6.556472 7.595295 5.833393 6.385605 7.668281 8.728796 8.051853 9.954028 8.714186 9.367392 7.466187 10.246691 10.798823 9.817999 11.277559 5.194582 4.377902 4.797493 5.832635 4.318687 4.957776 3.537337 3.703187 2.163418 2.431270 1.113128 0.000000 3.898100 5.938348 6.987874 5.489015 5.466232 6.522639 7.530129 6.829976 8.639497 7.602321 8.038116 6.324853 8.871938 9.471684 8.476543 9.849363 4.198300 3.824745 4.831958 5.762917 4.676702 5.208923 2.932210 2.479527 2.352342 3.299335 1.230828 2.033180 0.000000 3.592664 5.630935 6.637076 5.530966 4.806013 5.548574 6.938270 5.176782 7.824528 7.463909 6.315943 4.189984 7.561771 8.884244 6.387250 8.467383 3.483566 2.542515 3.193793 3.998168 3.890905 2.805661 1.536879 2.156846 2.500184 2.818871 3.699337 4.543925 4.145976 0.000000 4.347982 5.804846 6.766295 5.620021 5.155129 5.979731 7.371114 5.654535 8.292192 7.863663 6.812273 4.668900 8.054838 9.349528 6.886993 8.969769 3.989082 2.848156 2.942927 3.723029 3.617737 2.210147 2.199652 3.089373 2.786906 2.668333 4.150311 4.816605 4.837973 1.100671 0.000000 4.293247 6.620472 7.650124 6.481315 5.768460 6.472885 7.846568 6.039231 8.690736 8.381260 7.102270 5.041356 8.369816 9.748750 7.085851 9.233310 4.374468 3.495358 4.198028 5.065381 4.768144 3.763101 2.180254 2.485504 2.758626 3.099003 3.702962 4.476035 4.094803 1.100528 1.778608 0.000000 3.382076 5.570847 6.502192 5.684026 4.573185 5.035639 6.428783 4.429152 7.167672 7.086969 5.446965 3.376941 6.753735 8.249404 5.408409 7.599255 3.374481 2.771233 3.541570 4.102889 4.432281 3.243102 2.175900 2.500853 3.450997 3.852271 4.579989 5.511566 4.831222 1.100592 1.784221 1.782617 0.000000 1.0445793 0.2298390 0.2219895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 324 324 324 324 324 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.304280788805 -656.304280789 1 0.7665 6.488880512402e+02 -3.501039361747e+03 1.205692965408e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526982793 LenY= 7526876727 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7665 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9982 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4621335594. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47895 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.89D-14 1.00D-09 XBig12= 1.68D+02 3.80D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.89D-14 1.00D-09 XBig12= 1.49D+01 5.52D-01. 99 vectors produced by pass 2 Test12= 2.89D-14 1.00D-09 XBig12= 3.93D-01 1.16D-01. 99 vectors produced by pass 3 Test12= 2.89D-14 1.00D-09 XBig12= 4.75D-03 1.31D-02. 99 vectors produced by pass 4 Test12= 2.89D-14 1.00D-09 XBig12= 4.77D-05 9.29D-04. 99 vectors produced by pass 5 Test12= 2.89D-14 1.00D-09 XBig12= 4.49D-07 4.92D-05. 98 vectors produced by pass 6 Test12= 2.89D-14 1.00D-09 XBig12= 4.25D-09 4.69D-06. 52 vectors produced by pass 7 Test12= 2.89D-14 1.00D-09 XBig12= 3.20D-11 4.28D-07. 3 vectors produced by pass 8 Test12= 2.89D-14 1.00D-09 XBig12= 2.37D-13 4.59D-08. 3 vectors produced by pass 9 Test12= 2.89D-14 1.00D-09 XBig12= 2.39D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 750 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.668 4.655 242.987 51.706 -16.378 256.032 151.187 4.461 187.856 25.907 -8.292 195.734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00015 0.00108 -0.00003 -0.00006 0.00117 -0.00002 -0.00008 -0.00011 0.00005 0.00001 0.00006 0.00002 -0.00006 -0.00000 -0.00000 0.00001 0.00209 0.04765 -0.00030 -0.00011 0.00023 0.00002 -0.02838 0.00114 0.14419 -0.01089 -0.05289 -0.00027 0.11298 0.03082 -0.00034 -0.00030 0.00157 0.67528 1.21296 -0.14104 -0.28468 1.31664 -0.01953 -0.09129 -0.12525 0.06024 0.03148 0.06407 0.08134 -0.06680 -0.01704 -0.01118 0.02835 2.35422 53.56751 -0.33227 -0.49965 1.03897 0.06829 -31.90155 5.07472 162.09627 -48.67737 -59.45927 -1.20974 -68.48876 34.64230 -1.52563 -1.35005 7.00907 0.24096 0.43281 -0.05033 -0.10158 0.46981 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Gaussian 16 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.3896,.3044,-.3514;-4.8056,-1.898,.196;-5.7167,-2.3237,-.2339;-4.3073,-2.4759,.978;-4.3116,-.7193,-.2215;-4.9503,.041,-1.3369;-5.5877,-.6147,-2.4024;-4.9269,1.4445,-1.3386;-6.198,.1097,-3.4246;-5.5907,-1.7067,-2.4409;-5.5387,2.1701,-2.3604;-4.434,1.9758,-.5204;-6.178,1.5054,-3.4069;-6.6848,-.4206,-4.2468;-5.5157,3.2624,-2.3371;-6.6539,2.0725,-4.2104;-3.102,-.1082,.374;-2.8115,.0403,1.6804;-3.6974,-.4022,2.8123;-4.7439,-.5124,2.4966;-3.3698,-1.3764,3.2118;-3.6575,.3131,3.6476;-1.4992,.7286,2.0621;-.9122,.8513,1.1403;-.7078,-.1448,2.979;-1.0274,-.2631,4.0199;.4523,-.8649,2.5468;.9459,-1.4978,3.3181;.9065,-.8133,1.404;-1.7358,2.1148,2.6821;-2.2942,2.0525,3.6285;-.7759,2.6115,2.8897;-2.3061,2.7479,1.9854; chk=alk_rad_ts_relax.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_ts_relax.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 990.1814547646 33 33 33 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0231635799 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.314712 0.000000 4.241450 1.093638 0.000000 3.629753 1.092642 1.865028 0.000000 2.181493 1.344506 2.132692 2.127101 0.000000 2.756409 2.476005 2.719488 3.479573 1.493406 0.000000 3.908839 3.001723 2.764000 4.065835 2.529005 1.404054 0.000000 2.951662 3.679945 4.005360 4.595688 2.511678 1.403673 2.410039 0.000000 4.897546 4.367841 4.041426 5.444527 3.808607 2.433020 1.393540 2.783588 0.000000 4.319444 2.757974 2.295116 3.732044 2.745385 2.164099 1.092711 3.403751 2.153035 0.000000 4.175304 4.860251 4.974694 5.852076 3.798576 2.434486 2.785547 1.394521 2.410957 3.878012 0.000000 2.646073 3.957007 4.495865 4.698876 2.714394 2.162590 3.403444 1.093045 3.876603 4.311284 2.154827 0.000000 5.013000 5.142721 4.994245 6.211125 4.310411 2.817165 2.419132 2.417967 1.395987 3.405238 1.394937 3.405053 0.000000 5.843602 5.045034 4.545569 6.097168 4.682334 3.418840 2.154746 3.876283 1.092760 2.472284 3.403496 4.969313 2.161381 0.000000 4.739722 5.792295 5.972261 6.736370 4.666857 3.420150 3.878286 2.156026 3.404073 4.970746 1.092759 2.474998 2.161036 4.310184 0.000000 6.016857 6.212751 6.001493 7.288030 5.403020 3.909786 3.409835 3.409420 2.162949 4.306312 2.162427 4.307358 1.092621 2.493574 2.494106 0.000000 1.097225 2.477440 3.480637 2.724691 1.480331 2.523120 3.760870 2.945245 4.905337 4.083293 4.313352 2.630101 5.134306 5.855428 4.953493 6.195909 0.000000 2.091890 3.152268 4.206266 3.010306 2.538558 3.698482 4.980503 3.944775 6.126471 5.268887 5.319882 3.349991 6.273776 7.095473 5.816777 7.320923 1.346462 0.000000 3.495532 3.211046 4.129056 2.834955 3.111547 4.356930 5.550857 4.706657 6.738997 5.734394 6.063331 4.159934 6.962139 7.665243 6.576663 8.011546 2.527103 1.503921 0.000000 3.784299 2.686377 3.418002 2.520375 2.759992 3.878784 4.972204 4.309499 6.128752 5.150038 5.605129 3.922962 6.401516 7.017739 6.181372 7.437360 2.713790 2.169255 1.098658 0.000000 4.059805 3.380617 4.275266 2.660365 3.620206 5.019747 6.084271 5.575672 7.365331 6.082328 6.952000 5.128276 7.745808 8.217825 7.544091 8.818716 3.119750 2.159558 1.102661 1.773746 0.000000 4.195219 4.256833 5.124312 3.915027 4.057501 5.156661 6.417866 5.268216 7.517379 6.699785 6.563758 4.554149 7.585544 8.486681 6.925907 8.592023 3.347001 2.158725 1.100422 1.785034 1.768346 0.000000 2.607301 4.616704 5.689929 4.396552 3.901403 4.892530 6.201008 4.881316 7.250230 6.553537 6.160668 4.103477 7.239135 8.247011 6.473478 8.229375 2.473602 1.530272 2.583309 3.500982 3.041658 2.710143 0.000000 2.169546 4.858868 5.920414 4.756355 3.984576 4.806183 6.046469 4.755515 7.023342 6.423122 5.949611 4.052862 6.988078 7.997516 6.252828 7.942850 2.510486 2.134648 3.481932 4.287274 3.910617 3.756727 1.099707 0.000000 3.757924 5.254592 6.337102 4.732251 4.853907 6.054815 7.279678 6.242507 8.438760 7.460421 7.563388 5.534240 8.568894 9.381468 7.936368 9.589625 3.538238 2.479164 3.005226 4.081386 2.942270 3.059009 1.493238 2.101148 0.000000 4.613677 5.618717 6.658080 4.990720 5.383610 6.646609 7.884535 6.843678 9.071603 8.040527 8.184100 6.101827 9.209418 10.018402 8.543141 10.239681 4.197623 2.957764 2.933632 4.024277 2.716468 2.718109 2.244729 3.089842 1.095249 0.000000 4.224171 5.851429 6.922184 5.264040 5.511761 6.715098 7.812751 7.026116 8.990761 7.880616 8.317664 6.430712 9.220959 9.863470 8.746689 10.236579 4.233960 3.496099 4.183819 5.208390 3.913065 4.414784 2.565648 2.604908 1.432224 2.172970 0.000000 5.276264 6.556472 7.595295 5.833393 6.385605 7.668281 8.728796 8.051853 9.954028 8.714186 9.367392 7.466187 10.246691 10.798823 9.817999 11.277559 5.194582 4.377902 4.797493 5.832635 4.318687 4.957776 3.537337 3.703187 2.163418 2.431270 1.113128 0.000000 3.898100 5.938348 6.987874 5.489015 5.466232 6.522639 7.530129 6.829976 8.639497 7.602321 8.038116 6.324853 8.871938 9.471684 8.476543 9.849363 4.198300 3.824745 4.831958 5.762917 4.676702 5.208923 2.932210 2.479527 2.352342 3.299335 1.230828 2.033180 0.000000 3.592664 5.630935 6.637076 5.530966 4.806013 5.548574 6.938270 5.176782 7.824528 7.463909 6.315943 4.189984 7.561771 8.884244 6.387250 8.467383 3.483566 2.542515 3.193793 3.998168 3.890905 2.805661 1.536879 2.156846 2.500184 2.818871 3.699337 4.543925 4.145976 0.000000 4.347982 5.804846 6.766295 5.620021 5.155129 5.979731 7.371114 5.654535 8.292192 7.863663 6.812273 4.668900 8.054838 9.349528 6.886993 8.969769 3.989082 2.848156 2.942927 3.723029 3.617737 2.210147 2.199652 3.089373 2.786906 2.668333 4.150311 4.816605 4.837973 1.100671 0.000000 4.293247 6.620472 7.650124 6.481315 5.768460 6.472885 7.846568 6.039231 8.690736 8.381260 7.102270 5.041356 8.369816 9.748750 7.085851 9.233310 4.374468 3.495358 4.198028 5.065381 4.768144 3.763101 2.180254 2.485504 2.758626 3.099003 3.702962 4.476035 4.094803 1.100528 1.778608 0.000000 3.382076 5.570847 6.502192 5.684026 4.573185 5.035639 6.428783 4.429152 7.167672 7.086969 5.446965 3.376941 6.753735 8.249404 5.408409 7.599255 3.374481 2.771233 3.541570 4.102889 4.432281 3.243102 2.175900 2.500853 3.450997 3.852271 4.579989 5.511566 4.831222 1.100592 1.784221 1.782617 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.2401,.272,1.0884;.8694,-2.2488,-.7561;1.7736,-2.7937,-1.0416;-.086,-2.7577,-.9047;.9257,-1.0098,-.2371;2.2318,-.3373,.0317;3.3694,-1.0672,.4118;2.3476,1.0558,-.0956;4.5864,-.427,.6378;3.2966,-2.1487,.5497;3.5654,1.697,.129;1.4742,1.6443,-.388;4.6902,.9578,.4953;5.4584,-1.0135,.9372;3.6349,2.7817,.0159;5.644,1.4593,.6759;-.288,-.241,.1196;-1.3984,-.0635,-.6209;-1.6132,-.6332,-1.9961;-.6645,-.8853,-2.4895;-2.216,-1.5554,-1.9511;-2.1625,.0744,-2.6352;-2.5266,.7976,-.0488;-2.2793,1.0076,1.0019;-3.8109,.0358,-.0586;-4.3299,-.1335,-1.0081;-4.3905,-.5129,1.1306;-5.3401,-1.0768,.9921;-3.9007,-.3901,2.2531;-2.6671,2.1329,-.7968;-2.9462,1.9865,-1.8514;-3.4426,2.7565,-.3268;-1.716,2.6858,-.7646; 1.0445793 0.2298390 0.2219895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 822 822 822 822 822 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.689024100005 -656.848029435409 -0.159005335404 -657.012953131581 -0.164923696172 -657.013186797187 -0.000233665607 -657.013222401969 -0.000035604782 -657.013227288717 -0.000004886748 -657.013228997191 -0.000001708474 -657.013229456454 -0.000000459263 -657.013229639675 -0.000000183221 -657.013229678999 -0.000000039324 -657.013229691264 -0.000000012264 -657.013229694186 -0.000000002923 -657.013229694841 -0.000000000654 -657.013229695025 -0.000000000184 -657.013229695064 -0.000000000039 -657.013229695 15 0.7649 6.532211756695e+02 -3.506680024413e+03 1.206291554796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00016 0.00043 -0.00002 -0.00006 0.00118 -0.00005 -0.00003 -0.00007 0.00003 0.00001 0.00003 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00131 0.03586 -0.00049 -0.00013 0.00026 0.00001 -0.02003 0.00121 0.04715 -0.01081 -0.03414 -0.00050 0.03547 0.02358 -0.00041 -0.00034 0.00178 0.69878 0.48199 -0.09825 -0.27767 1.32921 -0.05518 -0.03272 -0.07578 0.03066 0.03146 0.03175 0.09073 -0.02064 -0.01690 -0.01110 0.02918 1.47462 40.31142 -0.55122 -0.57942 1.14431 0.05760 -22.52018 5.40422 53.00474 -48.29817 -38.37531 -2.23438 -21.50208 26.51197 -1.81145 -1.50161 7.97396 0.24934 0.17199 -0.03506 -0.09908 0.47430 -0.01969 -0.01168 -0.02704 0.01094 0.01123 0.01133 0.03237 -0.00736 -0.00603 -0.00396 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.0132297 S2=0.764925 S2-1=0. S2A=0.750084 RMSD=5.027e-09 Dipole=-0.9526496,0.4166465,1.4473469 Quadrupole=-14.2724233,2.317757,11.9546663,3.99154,9.3263628,-2.0884485 PG=C01 [X(C15H17O1)] 0 -2.3896260964 0.3044028345 -0.3514098014 0 -4.8056077112 -1.8980239495 0.1960079809 0 -5.7166849119 -2.3236704773 -0.2338841435 0 -4.3072860509 -2.4759338395 0.9780318231 0 -4.3116205192 -0.7192966581 -0.221453582 0 -4.9503125479 0.0409744803 -1.3369455098 0 -5.5877071675 -0.6146941015 -2.4023999616 0 -4.9269437314 1.4444518599 -1.3386351935 0 -6.1980121626 0.1096533657 -3.4245551041 0 -5.5906995087 -1.7067215542 -2.4409321567 0 -5.5386679142 2.1701039984 -2.3603553501 0 -4.4340224802 1.9758024323 -0.5204409841 0 -6.1780058616 1.5053855582 -3.4068945573 0 -6.6847652186 -0.4205853348 -4.2467738448 0 -5.5156962128 3.2623742289 -2.3371216073 0 -6.653928405 2.0725325579 -4.210426288 0 -3.1019549541 -0.1081687705 0.3740386913 0 -2.8115262706 0.0402787086 1.6803975957 0 -3.6973566729 -0.4022191115 2.8123337925 0 -4.743892149 -0.512371112 2.4966118011 0 -3.3697744659 -1.376384992 3.2117741234 0 -3.6575351195 0.3130774991 3.6476147799 0 -1.4991836223 0.7285860733 2.0621352002 0 -0.9122278696 0.8512510365 1.1402939231 0 -0.7078168573 -0.1448179482 2.9790124279 0 -1.0274085825 -0.2630784005 4.0198993216 0 0.4523090728 -0.8649377598 2.5468080765 0 0.9458950423 -1.4978295123 3.3180892052 0 0.9064940038 -0.8133090718 1.4040092869 0 -1.7357809038 2.1148365442 2.6820780994 0 -2.2942028571 2.0525340432 3.6285245505 0 -0.7759180129 2.6115228348 2.8897495579 0 -2.3060562816 2.747895538 1.9854248472 Gaussian 16 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06L def2TZVPP SP #pM06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.3896,.3044,-.3514;-4.8056,-1.898,.196;-5.7167,-2.3237,-.2339;-4.3073,-2.4759,.978;-4.3116,-.7193,-.2215;-4.9503,.041,-1.3369;-5.5877,-.6147,-2.4024;-4.9269,1.4445,-1.3386;-6.198,.1097,-3.4246;-5.5907,-1.7067,-2.4409;-5.5387,2.1701,-2.3604;-4.434,1.9758,-.5204;-6.178,1.5054,-3.4069;-6.6848,-.4206,-4.2468;-5.5157,3.2624,-2.3371;-6.6539,2.0725,-4.2104;-3.102,-.1082,.374;-2.8115,.0403,1.6804;-3.6974,-.4022,2.8123;-4.7439,-.5124,2.4966;-3.3698,-1.3764,3.2118;-3.6575,.3131,3.6476;-1.4992,.7286,2.0621;-.9122,.8513,1.1403;-.7078,-.1448,2.979;-1.0274,-.2631,4.0199;.4523,-.8649,2.5468;.9459,-1.4978,3.3181;.9065,-.8133,1.404;-1.7358,2.1148,2.6821;-2.2942,2.0525,3.6285;-.7759,2.6115,2.8897;-2.3061,2.7479,1.9854; chk=alk_rad_ts_relax.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_ts_relax.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 990.1814547646 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.314712 0.000000 4.241450 1.093638 0.000000 3.629753 1.092642 1.865028 0.000000 2.181493 1.344506 2.132692 2.127101 0.000000 2.756409 2.476005 2.719488 3.479573 1.493406 0.000000 3.908839 3.001723 2.764000 4.065835 2.529005 1.404054 0.000000 2.951662 3.679945 4.005360 4.595688 2.511678 1.403673 2.410039 0.000000 4.897546 4.367841 4.041426 5.444527 3.808607 2.433020 1.393540 2.783588 0.000000 4.319444 2.757974 2.295116 3.732044 2.745385 2.164099 1.092711 3.403751 2.153035 0.000000 4.175304 4.860251 4.974694 5.852076 3.798576 2.434486 2.785547 1.394521 2.410957 3.878012 0.000000 2.646073 3.957007 4.495865 4.698876 2.714394 2.162590 3.403444 1.093045 3.876603 4.311284 2.154827 0.000000 5.013000 5.142721 4.994245 6.211125 4.310411 2.817165 2.419132 2.417967 1.395987 3.405238 1.394937 3.405053 0.000000 5.843602 5.045034 4.545569 6.097168 4.682334 3.418840 2.154746 3.876283 1.092760 2.472284 3.403496 4.969313 2.161381 0.000000 4.739722 5.792295 5.972261 6.736370 4.666857 3.420150 3.878286 2.156026 3.404073 4.970746 1.092759 2.474998 2.161036 4.310184 0.000000 6.016857 6.212751 6.001493 7.288030 5.403020 3.909786 3.409835 3.409420 2.162949 4.306312 2.162427 4.307358 1.092621 2.493574 2.494106 0.000000 1.097225 2.477440 3.480637 2.724691 1.480331 2.523120 3.760870 2.945245 4.905337 4.083293 4.313352 2.630101 5.134306 5.855428 4.953493 6.195909 0.000000 2.091890 3.152268 4.206266 3.010306 2.538558 3.698482 4.980503 3.944775 6.126471 5.268887 5.319882 3.349991 6.273776 7.095473 5.816777 7.320923 1.346462 0.000000 3.495532 3.211046 4.129056 2.834955 3.111547 4.356930 5.550857 4.706657 6.738997 5.734394 6.063331 4.159934 6.962139 7.665243 6.576663 8.011546 2.527103 1.503921 0.000000 3.784299 2.686377 3.418002 2.520375 2.759992 3.878784 4.972204 4.309499 6.128752 5.150038 5.605129 3.922962 6.401516 7.017739 6.181372 7.437360 2.713790 2.169255 1.098658 0.000000 4.059805 3.380617 4.275266 2.660365 3.620206 5.019747 6.084271 5.575672 7.365331 6.082328 6.952000 5.128276 7.745808 8.217825 7.544091 8.818716 3.119750 2.159558 1.102661 1.773746 0.000000 4.195219 4.256833 5.124312 3.915027 4.057501 5.156661 6.417866 5.268216 7.517379 6.699785 6.563758 4.554149 7.585544 8.486681 6.925907 8.592023 3.347001 2.158725 1.100422 1.785034 1.768346 0.000000 2.607301 4.616704 5.689929 4.396552 3.901403 4.892530 6.201008 4.881316 7.250230 6.553537 6.160668 4.103477 7.239135 8.247011 6.473478 8.229375 2.473602 1.530272 2.583309 3.500982 3.041658 2.710143 0.000000 2.169546 4.858868 5.920414 4.756355 3.984576 4.806183 6.046469 4.755515 7.023342 6.423122 5.949611 4.052862 6.988078 7.997516 6.252828 7.942850 2.510486 2.134648 3.481932 4.287274 3.910617 3.756727 1.099707 0.000000 3.757924 5.254592 6.337102 4.732251 4.853907 6.054815 7.279678 6.242507 8.438760 7.460421 7.563388 5.534240 8.568894 9.381468 7.936368 9.589625 3.538238 2.479164 3.005226 4.081386 2.942270 3.059009 1.493238 2.101148 0.000000 4.613677 5.618717 6.658080 4.990720 5.383610 6.646609 7.884535 6.843678 9.071603 8.040527 8.184100 6.101827 9.209418 10.018402 8.543141 10.239681 4.197623 2.957764 2.933632 4.024277 2.716468 2.718109 2.244729 3.089842 1.095249 0.000000 4.224171 5.851429 6.922184 5.264040 5.511761 6.715098 7.812751 7.026116 8.990761 7.880616 8.317664 6.430712 9.220959 9.863470 8.746689 10.236579 4.233960 3.496099 4.183819 5.208390 3.913065 4.414784 2.565648 2.604908 1.432224 2.172970 0.000000 5.276264 6.556472 7.595295 5.833393 6.385605 7.668281 8.728796 8.051853 9.954028 8.714186 9.367392 7.466187 10.246691 10.798823 9.817999 11.277559 5.194582 4.377902 4.797493 5.832635 4.318687 4.957776 3.537337 3.703187 2.163418 2.431270 1.113128 0.000000 3.898100 5.938348 6.987874 5.489015 5.466232 6.522639 7.530129 6.829976 8.639497 7.602321 8.038116 6.324853 8.871938 9.471684 8.476543 9.849363 4.198300 3.824745 4.831958 5.762917 4.676702 5.208923 2.932210 2.479527 2.352342 3.299335 1.230828 2.033180 0.000000 3.592664 5.630935 6.637076 5.530966 4.806013 5.548574 6.938270 5.176782 7.824528 7.463909 6.315943 4.189984 7.561771 8.884244 6.387250 8.467383 3.483566 2.542515 3.193793 3.998168 3.890905 2.805661 1.536879 2.156846 2.500184 2.818871 3.699337 4.543925 4.145976 0.000000 4.347982 5.804846 6.766295 5.620021 5.155129 5.979731 7.371114 5.654535 8.292192 7.863663 6.812273 4.668900 8.054838 9.349528 6.886993 8.969769 3.989082 2.848156 2.942927 3.723029 3.617737 2.210147 2.199652 3.089373 2.786906 2.668333 4.150311 4.816605 4.837973 1.100671 0.000000 4.293247 6.620472 7.650124 6.481315 5.768460 6.472885 7.846568 6.039231 8.690736 8.381260 7.102270 5.041356 8.369816 9.748750 7.085851 9.233310 4.374468 3.495358 4.198028 5.065381 4.768144 3.763101 2.180254 2.485504 2.758626 3.099003 3.702962 4.476035 4.094803 1.100528 1.778608 0.000000 3.382076 5.570847 6.502192 5.684026 4.573185 5.035639 6.428783 4.429152 7.167672 7.086969 5.446965 3.376941 6.753735 8.249404 5.408409 7.599255 3.374481 2.771233 3.541570 4.102889 4.432281 3.243102 2.175900 2.500853 3.450997 3.852271 4.579989 5.511566 4.831222 1.100592 1.784221 1.782617 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.2401,.272,1.0884;.8694,-2.2488,-.7561;1.7736,-2.7937,-1.0416;-.086,-2.7577,-.9047;.9257,-1.0098,-.2371;2.2318,-.3373,.0317;3.3694,-1.0672,.4118;2.3476,1.0558,-.0956;4.5864,-.427,.6378;3.2966,-2.1487,.5497;3.5654,1.697,.129;1.4742,1.6443,-.388;4.6902,.9578,.4953;5.4584,-1.0135,.9372;3.6349,2.7817,.0159;5.644,1.4593,.6759;-.288,-.241,.1196;-1.3984,-.0635,-.6209;-1.6132,-.6332,-1.9961;-.6645,-.8853,-2.4895;-2.216,-1.5554,-1.9511;-2.1625,.0744,-2.6352;-2.5266,.7976,-.0488;-2.2793,1.0076,1.0019;-3.8109,.0358,-.0586;-4.3299,-.1335,-1.0081;-4.3905,-.5129,1.1306;-5.3401,-1.0768,.9921;-3.9007,-.3901,2.2531;-2.6671,2.1329,-.7968;-2.9462,1.9865,-1.8514;-3.4426,2.7565,-.3268;-1.716,2.6858,-.7646; 1.0445793 0.2298390 0.2219895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 822 822 822 822 822 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -657.113096720201 -657.124556161927 -0.011459441726 -657.134094104911 -0.009537942984 -657.135520825660 -0.001426720750 -657.135803879506 -0.000283053846 -657.135855970941 -0.000052091434 -657.135860341007 -0.000004370067 -657.135861644495 -0.000001303488 -657.135861776126 -0.000000131631 -657.135861798171 -0.000000022045 -657.135861809933 -0.000000011762 -657.135861811961 -0.000000002028 -657.135861812544 -0.000000000583 -657.135861812660 -0.000000000115 -657.135861812699 -0.000000000039 -657.135861812715 -0.000000000016 -657.135861813 16 0.7624 6.538350791452e+02 -3.507229124487e+03 1.206080955697e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00002 0.00157 -0.00006 -0.00014 0.00105 0.00000 -0.00005 -0.00011 0.00005 0.00001 0.00004 0.00003 -0.00005 -0.00000 -0.00000 0.00001 0.00268 0.03573 -0.00050 -0.00023 -0.00002 -0.00001 -0.01999 0.00137 0.12252 -0.01609 -0.03150 -0.00153 0.09363 0.02287 -0.00044 -0.00032 0.00187 0.07993 1.76542 -0.28930 -0.63045 1.17926 0.00406 -0.05418 -0.12761 0.05727 0.04681 0.04431 0.14370 -0.06108 -0.01539 -0.01175 0.05751 3.01654 40.17014 -0.56186 -1.00908 -0.06887 -0.02440 -22.47619 6.12568 137.73834 -71.91951 -35.41533 -6.82354 -56.76042 25.71014 -1.98103 -1.44518 8.35006 0.02852 0.62994 -0.10323 -0.22496 0.42079 0.00145 -0.01933 -0.04553 0.02044 0.01670 0.01581 0.05127 -0.02180 -0.00549 -0.00419 0.02052 1.07638 14.33371 -0.20049 -0.36007 -0.02458 -0.00871 -8.02006 2.18579 49.14847 -25.66267 -12.63707 -2.43481 -20.25353 9.17402 -0.70688 -0.51568 2.97951 0.02666 0.58888 -0.09650 -0.21029 0.39336 0.00135 -0.01807 -0.04257 0.01910 0.01561 0.01478 0.04793 -0.02037 -0.00513 -0.00392 0.01918 1.00621 13.39932 -0.18742 -0.33659 -0.02297 -0.00814 -7.49725 2.04331 45.94457 -23.98977 -11.81328 -2.27609 -18.93324 8.57598 -0.66080 -0.48206 2.78528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.003027 -0.003865 0.001006 0.001359 0.005433 0.001202 0.000951 0.001446 0.000463 0.000749 0.000545 0.001423 0.000665 0.000373 0.000453 0.000309 -0.003470 0.036340 0.001421 0.000919 -0.000592 -0.001112 0.003896 0.005609 -0.098186 -0.021434 -0.011211 0.004543 -0.064702 -0.013828 -0.004065 -0.003918 0.001736 -0.002859 -0.004826 -0.000485 -0.000270 0.000065 -0.000818 -0.000208 -0.000334 -0.000355 -0.000366 -0.000368 -0.000521 0.000000 -0.000193 -0.000160 -0.000137 0.005535 -0.019852 -0.002095 -0.001624 -0.001679 -0.003440 0.009036 -0.001848 0.507916 -0.018029 -0.026748 -0.001726 0.620108 0.019811 0.000142 0.010092 0.001435 -0.000169 0.008691 -0.000521 -0.001089 -0.005498 -0.000384 -0.000743 -0.001112 -0.000108 -0.000383 -0.000176 -0.000901 -0.000665 -0.000180 -0.000292 -0.000171 -0.002065 -0.016488 0.000674 0.000706 0.002272 0.004552 -0.012933 -0.003761 -0.409730 0.039464 0.037959 -0.002817 -0.555406 -0.005983 0.003923 -0.006174 -0.003171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.000896 -0.001216 -0.001356 -0.001156 -0.003169 -0.000069 -0.000042 0.000292 -0.000022 -0.000295 0.000246 0.000891 0.000097 -0.000059 0.000309 0.000063 -0.001386 -0.026529 0.000646 -0.000731 -0.002873 0.000254 -0.003822 0.008817 -0.576784 -0.017490 0.006866 0.010072 -0.799722 0.012072 0.002626 0.001006 0.004390 0.001495 -0.000330 -0.000482 -0.000416 -0.000752 -0.000201 0.000308 0.000032 -0.000043 0.000092 -0.000062 -0.000267 0.000184 0.000038 -0.000035 0.000016 0.001190 -0.024913 -0.005233 -0.002580 -0.005558 -0.004066 -0.004509 0.005697 -0.074209 0.045250 0.005069 -0.007604 -0.141788 -0.007699 -0.002052 -0.001502 -0.000612 0.000312 -0.003445 0.000122 0.000527 0.002514 0.000051 -0.000087 -0.000242 0.000026 -0.000015 0.000027 -0.000118 -0.000075 -0.000004 -0.000011 -0.000006 -0.011372 0.011585 0.001977 0.000967 0.004711 -0.000580 0.000106 0.002517 0.149627 0.021532 -0.004347 -0.005768 0.214933 -0.022409 -0.006087 -0.002190 -0.001747 -0.1382 0.9897 -0.0362 -0.3639 -0.0167 0.9313 0.9211 0.1419 0.3624 -0.003 -8.0E-4 0.0038 -1.598 -0.405 2.003 -0.57 -0.144 0.715 -0.533 -0.135 0.668 1 H 1 0.4589 0.8637 0.2085 0.8885 -0.4468 -0.1047 -0.0028 -0.2333 0.9724 -0.0063 -0.0032 0.0095 -0.846 -0.431 1.277 -0.302 -0.154 0.456 -0.282 -0.144 0.426 2 C 13 0.5247 0.8295 0.1913 0.0666 -0.264 0.9622 0.8487 -0.4921 -0.1937 -0.0013 -6.0E-4 0.0019 -0.701 -0.314 1.015 -0.25 -0.112 0.362 -0.234 -0.105 0.338 3 H 1 -0.0829 -0.5043 0.8596 0.4983 0.726 0.4739 0.863 -0.4676 -0.1911 -0.0014 -7.0E-4 0.0021 -0.725 -0.384 1.108 -0.259 -0.137 0.396 -0.242 -0.128 0.37 4 H 1 -0.0415 -0.3755 0.9259 0.4655 0.8127 0.3505 0.8841 -0.4455 -0.1411 -0.0065 -7.0E-4 0.0072 -0.87 -0.089 0.96 -0.31 -0.032 0.342 -0.29 -0.03 0.32 5 C 13 0.0237 0.9944 -0.1035 0.1274 0.0997 0.9868 0.9916 -0.0365 -0.1244 -8.0E-4 -4.0E-4 0.0012 -0.111 -0.054 0.165 -0.039 -0.019 0.059 -0.037 -0.018 0.055 6 C 13 -0.1682 0.1308 0.977 0.0681 0.9903 -0.1208 0.9834 -0.0462 0.1755 -8.0E-4 -2.0E-4 0.001 -0.108 -0.027 0.135 -0.039 -0.01 0.048 -0.036 -0.009 0.045 7 C 13 -0.0436 0.2868 0.957 -0.1518 0.9449 -0.29 0.9875 0.1579 -0.0024 -0.0012 -3.0E-4 0.0015 -0.159 -0.041 0.2 -0.057 -0.015 0.071 -0.053 -0.014 0.067 8 C 13 0.0219 0.9948 -0.0992 0.0775 0.0972 0.9922 0.9968 -0.0294 -0.0749 -4.0E-4 -1.0E-4 5.0E-4 -0.048 -0.015 0.063 -0.017 -0.005 0.022 -0.016 -0.005 0.021 9 C 13 0.2487 0.9576 -0.1456 -0.0387 0.16 0.9863 0.9678 -0.2397 0.0769 -4.0E-4 -4.0E-4 8.0E-4 -0.235 -0.207 0.442 -0.084 -0.074 0.158 -0.078 -0.069 0.148 10 H 1 -0.2492 0.9552 -0.1597 0.0262 0.1715 0.9848 0.9681 0.2412 -0.0678 -4.0E-4 -2.0E-4 6.0E-4 -0.059 -0.023 0.082 -0.021 -0.008 0.029 -0.02 -0.008 0.027 11 C 13 0.0298 0.2138 0.9764 -0.3754 0.9077 -0.1873 0.9264 0.3609 -0.1073 -9.0E-4 -9.0E-4 0.0018 -0.499 -0.462 0.961 -0.178 -0.165 0.343 -0.166 -0.154 0.321 12 H 1 -0.141 0.1247 0.9821 -0.1056 0.9845 -0.1401 0.9844 0.1235 0.1257 -7.0E-4 0.0 7.0E-4 -0.094 0.0 0.094 -0.034 0.0 0.034 -0.031 0.0 0.031 13 C 13 0.1043 0.9943 -0.0203 -0.0662 0.0273 0.9974 0.9923 -0.1027 0.0687 -2.0E-4 -2.0E-4 4.0E-4 -0.106 -0.097 0.203 -0.038 -0.035 0.073 -0.035 -0.032 0.068 14 H 1 0.2076 -0.4015 0.892 -0.3255 0.8315 0.4501 0.9225 0.3838 -0.042 -3.0E-4 -3.0E-4 6.0E-4 -0.158 -0.153 0.311 -0.056 -0.055 0.111 -0.053 -0.051 0.104 15 H 1 -0.0669 0.2754 0.959 -0.1225 0.9516 -0.2818 0.9902 0.1363 0.0299 -2.0E-4 -1.0E-4 3.0E-4 -0.093 -0.077 0.169 -0.033 -0.027 0.06 -0.031 -0.026 0.057 16 H 1 -0.0233 0.5828 0.8123 0.9943 0.0981 -0.0419 -0.1041 0.8067 -0.5818 -0.0103 -0.0037 0.0139 -1.377 -0.491 1.867 -0.491 -0.175 0.666 -0.459 -0.164 0.623 17 C 13 0.2471 0.9179 -0.3105 0.4299 0.1833 0.8841 0.8684 -0.3519 -0.3493 -0.0309 -0.0262 0.0571 -4.148 -3.516 7.664 -1.48 -1.255 2.735 -1.384 -1.173 2.556 18 C 13 0.5567 -0.5118 0.6544 0.4236 0.8525 0.3063 0.7146 -0.1067 -0.6914 -0.0053 -0.0011 0.0064 -0.715 -0.143 0.857 -0.255 -0.051 0.306 -0.238 -0.048 0.286 19 C 13 -0.2789 0.792 -0.543 0.6592 0.5691 0.4915 0.6983 -0.2209 -0.6809 -0.002 -0.0016 0.0037 -1.083 -0.873 1.956 -0.386 -0.311 0.698 -0.361 -0.291 0.652 20 H 1 0.5227 -0.4942 0.6947 0.6657 0.7457 0.0295 -0.5326 0.447 0.7187 -0.0053 -0.0041 0.0093 -2.808 -2.165 4.972 -1.002 -0.772 1.774 -0.937 -0.722 1.659 21 H 1 0.1224 0.9835 0.1329 0.8785 -0.1697 0.4465 -0.4617 -0.0621 0.8848 -0.0035 -0.0032 0.0067 -1.86 -1.722 3.582 -0.664 -0.614 1.278 -0.62 -0.574 1.195 22 H 1 0.2503 0.0369 0.9675 0.8271 0.5113 -0.2335 -0.5033 0.8586 0.0975 -0.0141 0.0028 0.0113 -1.891 0.377 1.515 -0.675 0.134 0.541 -0.631 0.126 0.505 23 C 13 -0.6061 0.6932 0.3901 -0.0336 -0.5123 0.8582 0.7947 0.507 0.3338 -0.0081 -0.0055 0.0136 -4.344 -2.927 7.271 -1.55 -1.044 2.594 -1.449 -0.976 2.425 24 H 1 0.7058 0.5008 -0.5011 0.4899 0.1659 0.8558 -0.5117 0.8495 0.1282 -0.4547 -0.4232 0.8779 -61.021 -56.789 117.81 -21.774 -20.264 42.038 -20.355 -18.943 39.297 25 C 13 0.7326 0.5185 -0.4409 -0.5219 0.8438 0.1253 0.437 0.1383 0.8888 -0.061 -0.004 0.0651 -32.572 -2.143 34.715 -11.622 -0.765 12.387 -10.865 -0.715 11.58 26 H 1 -0.3649 0.927 0.0867 0.9264 0.3708 -0.0659 0.0932 -0.0563 0.9941 -0.0299 -0.0088 0.0387 -4.007 -1.184 5.191 -1.43 -0.422 1.852 -1.336 -0.395 1.731 27 C 13 -0.5665 0.8213 0.0678 0.3979 0.2005 0.8952 0.7216 0.5341 -0.4404 -0.0091 -0.0075 0.0166 -4.881 -3.996 8.877 -1.742 -1.426 3.168 -1.628 -1.333 2.961 28 H 1 0.0849 -0.1192 0.9892 0.8343 0.5513 -0.0052 -0.5447 0.8258 0.1463 -0.5935 -0.5922 1.1857 42.944 42.854 -85.798 15.324 15.291 -30.615 14.325 14.295 -28.619 29 O 17 0.3932 0.3634 0.8446 0.8784 -0.4201 -0.2281 0.2719 0.8316 -0.4844 -0.0192 -0.0176 0.0368 -2.578 -2.362 4.94 -0.92 -0.843 1.763 -0.86 -0.788 1.648 30 C 13 0.7778 -0.5914 -0.2127 0.5824 0.5509 0.5978 -0.2363 -0.5888 0.7729 -0.0055 -0.0037 0.0092 -2.935 -1.967 4.902 -1.047 -0.702 1.749 -0.979 -0.656 1.635 31 H 1 0.4047 0.0924 0.9098 0.9107 -0.1313 -0.3917 0.0832 0.987 -0.1373 -0.0071 -0.0034 0.0105 -3.769 -1.823 5.593 -1.345 -0.651 1.996 -1.257 -0.608 1.865 32 H 1 PT3580.900S Fri Nov 8 10:32:11 2024 -18.95906 -10.11608 -10.07884 -10.06413 -10.06383 -10.06346 -10.06131 -10.05033 -10.05023 -10.04954 -10.04944 -10.04934 -10.04216 -10.04030 -10.03969 -10.03856 -1.01016 -0.82340 -0.80125 -0.76651 -0.72293 -0.70832 -0.68859 -0.67704 -0.65010 -0.59693 -0.57651 -0.56334 -0.53245 -0.49904 -0.48287 -0.46474 -0.45094 -0.43085 -0.42089 -0.41394 -0.40800 -0.39843 -0.38859 -0.38063 -0.37834 -0.37119 -0.36850 -0.35239 -0.34450 -0.33952 -0.33858 -0.32990 -0.31513 -0.30329 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1.68962 1.69350 1.70192 1.71682 1.72911 1.74507 1.74909 1.75918 1.76319 1.77369 1.78195 1.79241 1.80306 1.83659 1.84055 1.85225 1.88556 1.90081 1.92285 1.94133 1.95123 1.97551 1.97577 1.98536 1.99854 2.00333 2.01288 2.02173 2.04089 2.04945 2.06745 2.08263 2.08791 2.09180 2.09936 2.11620 2.12354 2.14081 2.15039 2.16558 2.18066 2.21286 2.22220 2.22340 2.25305 2.25972 2.26522 2.30005 2.30778 2.31057 2.32526 2.34926 2.37245 2.38938 2.39479 2.42037 2.42769 2.43571 2.44935 2.45694 2.49663 2.50351 2.51218 2.52503 2.53708 2.55346 2.56350 2.57678 2.59506 2.60157 2.63075 2.65624 2.66524 2.68255 2.68437 2.69571 2.70525 2.71030 2.72310 2.72885 2.73567 2.74087 2.75340 2.75932 2.76369 2.77935 2.78936 2.79172 2.80197 2.80956 2.81646 2.82092 2.82855 2.83286 2.83761 2.84895 2.85782 2.85859 2.86636 2.88288 2.88669 2.88854 2.91036 2.91388 2.91701 2.93086 2.94197 2.94564 2.95233 2.96165 2.96792 2.97869 2.98875 2.99432 3.00256 3.00877 3.01336 3.02437 3.02662 3.02789 3.04101 3.04596 3.04965 3.06094 3.06705 3.07041 3.07605 3.09028 3.09634 3.09683 3.10618 3.10940 3.11508 3.11864 3.13833 3.14609 3.15391 3.15961 3.16830 3.18608 3.19600 3.20281 3.20733 3.21021 3.21651 3.22411 3.23076 3.23199 3.24337 3.24894 3.25516 3.26410 3.27368 3.27748 3.28279 3.30210 3.30759 3.31199 3.31596 3.33599 3.34119 3.34911 3.36313 3.37403 3.38129 3.38682 3.39158 3.41094 3.41436 3.42539 3.43118 3.43935 3.44423 3.45329 3.45843 3.46513 3.47579 3.48060 3.48438 3.49216 3.50300 3.50649 3.51576 3.52105 3.52641 3.54307 3.54965 3.55495 3.55531 3.56618 3.57112 3.57826 3.58241 3.60039 3.60903 3.61377 3.62563 3.64006 3.64255 3.65203 3.66090 3.67409 3.68191 3.68629 3.70143 3.70820 3.71769 3.72536 3.73817 3.75177 3.75828 3.76193 3.77070 3.77963 3.78719 3.81360 3.81771 3.82455 3.84200 3.84625 3.85445 3.86126 3.86476 3.87937 3.88441 3.89467 3.89865 3.90217 3.90867 3.92221 3.92738 3.93198 3.93753 3.94507 3.95222 3.96453 3.97443 3.98255 3.99206 3.99482 4.01508 4.02377 4.03021 4.04048 4.04821 4.05721 4.06773 4.07821 4.08784 4.09944 4.10252 4.11494 4.12288 4.13193 4.14952 4.15440 4.16328 4.17596 4.19269 4.19847 4.20902 4.21250 4.21670 4.22843 4.23791 4.24417 4.25439 4.25818 4.27287 4.28164 4.28857 4.29217 4.30205 4.31202 4.31488 4.33506 4.34425 4.34834 4.36339 4.36928 4.37237 4.38070 4.38331 4.38899 4.39615 4.41074 4.41561 4.41799 4.42793 4.44057 4.44165 4.44746 4.45500 4.46924 4.47730 4.48569 4.49263 4.52259 4.53134 4.53689 4.54229 4.57621 4.57917 4.58710 4.61255 4.61416 4.64112 4.64726 4.65608 4.68615 4.69150 4.69798 4.70713 4.72930 4.73391 4.73797 4.75358 4.76537 4.77648 4.78681 4.80022 4.81272 4.81675 4.82681 4.83620 4.85372 4.86437 4.86700 4.87950 4.89224 4.89492 4.90035 4.91390 4.92606 4.93639 4.94872 4.96978 4.98186 4.98734 4.99624 5.01759 5.03616 5.04717 5.06230 5.06736 5.08445 5.09590 5.11881 5.12569 5.13118 5.14112 5.17325 5.17783 5.19741 5.20306 5.21849 5.23878 5.24222 5.25612 5.26198 5.28772 5.29420 5.31175 5.33865 5.35271 5.36102 5.36180 5.36995 5.37835 5.40036 5.41096 5.41810 5.43360 5.45046 5.46004 5.46743 5.47444 5.48284 5.50070 5.51380 5.51797 5.55454 5.57178 5.58828 5.59447 5.61847 5.66405 5.72564 5.75607 5.76559 5.78655 5.79084 5.82299 5.83066 5.83862 5.85121 5.85820 5.87326 5.90671 5.93166 5.94447 5.98608 6.10428 6.13582 6.19572 6.21292 6.31752 6.33530 6.45376 6.48904 6.70941 6.84217 6.95404 6.96396 7.18411 7.27594 22.73851 22.87083 22.97945 23.05426 23.19485 23.20500 23.28263 23.30593 23.36035 23.48148 23.53646 23.67034 23.74150 23.82168 24.17251 44.07588 2-A. -0.6056 0.8022 -4.1674 4.2869 -83.9925 -89.0680 -105.9148 -1.0254 17.0678 2.0085 8.9992 3.9238 -12.9230 -1.0254 17.0678 2.0085 -11.7565 2.4621 -23.3172 3.7678 0.7149 -37.2817 13.3405 3.1969 -1.6531 -6.6524 -4861.3335 -878.7330 -706.6115 39.8891 249.5415 15.0471 6.7433 73.5601 4.7387 -965.5024 -1159.4551 -266.6791 10.8452 -5.8956 -21.9951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-657.1358618 S2=0.762397 S2-1=0. S2A=0.750092 RMSD=7.932e-09 Dipole=-0.9304959,0.4593484,1.3295843 Quadrupole=-13.2958514,2.1265404,11.1693111,3.9283543,8.0994601,-1.6025687 PG=C01 [X(C15H17O1)] 0 -2.3896260964 0.3044028345 -0.3514098014 0 -4.8056077112 -1.8980239495 0.1960079809 0 -5.7166849119 -2.3236704773 -0.2338841435 0 -4.3072860509 -2.4759338395 0.9780318231 0 -4.3116205192 -0.7192966581 -0.221453582 0 -4.9503125479 0.0409744803 -1.3369455098 0 -5.5877071675 -0.6146941015 -2.4023999616 0 -4.9269437314 1.4444518599 -1.3386351935 0 -6.1980121626 0.1096533657 -3.4245551041 0 -5.5906995087 -1.7067215542 -2.4409321567 0 -5.5386679142 2.1701039984 -2.3603553501 0 -4.4340224802 1.9758024323 -0.5204409841 0 -6.1780058616 1.5053855582 -3.4068945573 0 -6.6847652186 -0.4205853348 -4.2467738448 0 -5.5156962128 3.2623742289 -2.3371216073 0 -6.653928405 2.0725325579 -4.210426288 0 -3.1019549541 -0.1081687705 0.3740386913 0 -2.8115262706 0.0402787086 1.6803975957 0 -3.6973566729 -0.4022191115 2.8123337925 0 -4.743892149 -0.512371112 2.4966118011 0 -3.3697744659 -1.376384992 3.2117741234 0 -3.6575351195 0.3130774991 3.6476147799 0 -1.4991836223 0.7285860733 2.0621352002 0 -0.9122278696 0.8512510365 1.1402939231 0 -0.7078168573 -0.1448179482 2.9790124279 0 -1.0274085825 -0.2630784005 4.0198993216 0 0.4523090728 -0.8649377598 2.5468080765 0 0.9458950423 -1.4978295123 3.3180892052 0 0.9064940038 -0.8133090718 1.4040092869 0 -1.7357809038 2.1148365442 2.6820780994 0 -2.2942028571 2.0525340432 3.6285245505 0 -0.7759180129 2.6115228348 2.8897495579 0 -2.3060562816 2.747895538 1.9854248472 Gaussian 16 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.3896,.3044,-.3514;-4.8056,-1.898,.196;-5.7167,-2.3237,-.2339;-4.3073,-2.4759,.978;-4.3116,-.7193,-.2215;-4.9503,.041,-1.3369;-5.5877,-.6147,-2.4024;-4.9269,1.4445,-1.3386;-6.198,.1097,-3.4246;-5.5907,-1.7067,-2.4409;-5.5387,2.1701,-2.3604;-4.434,1.9758,-.5204;-6.178,1.5054,-3.4069;-6.6848,-.4206,-4.2468;-5.5157,3.2624,-2.3371;-6.6539,2.0725,-4.2104;-3.102,-.1082,.374;-2.8115,.0403,1.6804;-3.6974,-.4022,2.8123;-4.7439,-.5124,2.4966;-3.3698,-1.3764,3.2118;-3.6575,.3131,3.6476;-1.4992,.7286,2.0621;-.9122,.8513,1.1403;-.7078,-.1448,2.979;-1.0274,-.2631,4.0199;.4523,-.8649,2.5468;.9459,-1.4978,3.3181;.9065,-.8133,1.404;-1.7358,2.1148,2.6821;-2.2942,2.0525,3.6285;-.7759,2.6115,2.8897;-2.3061,2.7479,1.9854; chk=alk_rad_ts_relax.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_ts_relax.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 990.1814547646 33 33 33 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.314712 0.000000 4.241450 1.093638 0.000000 3.629753 1.092642 1.865028 0.000000 2.181493 1.344506 2.132692 2.127101 0.000000 2.756409 2.476005 2.719488 3.479573 1.493406 0.000000 3.908839 3.001723 2.764000 4.065835 2.529005 1.404054 0.000000 2.951662 3.679945 4.005360 4.595688 2.511678 1.403673 2.410039 0.000000 4.897546 4.367841 4.041426 5.444527 3.808607 2.433020 1.393540 2.783588 0.000000 4.319444 2.757974 2.295116 3.732044 2.745385 2.164099 1.092711 3.403751 2.153035 0.000000 4.175304 4.860251 4.974694 5.852076 3.798576 2.434486 2.785547 1.394521 2.410957 3.878012 0.000000 2.646073 3.957007 4.495865 4.698876 2.714394 2.162590 3.403444 1.093045 3.876603 4.311284 2.154827 0.000000 5.013000 5.142721 4.994245 6.211125 4.310411 2.817165 2.419132 2.417967 1.395987 3.405238 1.394937 3.405053 0.000000 5.843602 5.045034 4.545569 6.097168 4.682334 3.418840 2.154746 3.876283 1.092760 2.472284 3.403496 4.969313 2.161381 0.000000 4.739722 5.792295 5.972261 6.736370 4.666857 3.420150 3.878286 2.156026 3.404073 4.970746 1.092759 2.474998 2.161036 4.310184 0.000000 6.016857 6.212751 6.001493 7.288030 5.403020 3.909786 3.409835 3.409420 2.162949 4.306312 2.162427 4.307358 1.092621 2.493574 2.494106 0.000000 1.097225 2.477440 3.480637 2.724691 1.480331 2.523120 3.760870 2.945245 4.905337 4.083293 4.313352 2.630101 5.134306 5.855428 4.953493 6.195909 0.000000 2.091890 3.152268 4.206266 3.010306 2.538558 3.698482 4.980503 3.944775 6.126471 5.268887 5.319882 3.349991 6.273776 7.095473 5.816777 7.320923 1.346462 0.000000 3.495532 3.211046 4.129056 2.834955 3.111547 4.356930 5.550857 4.706657 6.738997 5.734394 6.063331 4.159934 6.962139 7.665243 6.576663 8.011546 2.527103 1.503921 0.000000 3.784299 2.686377 3.418002 2.520375 2.759992 3.878784 4.972204 4.309499 6.128752 5.150038 5.605129 3.922962 6.401516 7.017739 6.181372 7.437360 2.713790 2.169255 1.098658 0.000000 4.059805 3.380617 4.275266 2.660365 3.620206 5.019747 6.084271 5.575672 7.365331 6.082328 6.952000 5.128276 7.745808 8.217825 7.544091 8.818716 3.119750 2.159558 1.102661 1.773746 0.000000 4.195219 4.256833 5.124312 3.915027 4.057501 5.156661 6.417866 5.268216 7.517379 6.699785 6.563758 4.554149 7.585544 8.486681 6.925907 8.592023 3.347001 2.158725 1.100422 1.785034 1.768346 0.000000 2.607301 4.616704 5.689929 4.396552 3.901403 4.892530 6.201008 4.881316 7.250230 6.553537 6.160668 4.103477 7.239135 8.247011 6.473478 8.229375 2.473602 1.530272 2.583309 3.500982 3.041658 2.710143 0.000000 2.169546 4.858868 5.920414 4.756355 3.984576 4.806183 6.046469 4.755515 7.023342 6.423122 5.949611 4.052862 6.988078 7.997516 6.252828 7.942850 2.510486 2.134648 3.481932 4.287274 3.910617 3.756727 1.099707 0.000000 3.757924 5.254592 6.337102 4.732251 4.853907 6.054815 7.279678 6.242507 8.438760 7.460421 7.563388 5.534240 8.568894 9.381468 7.936368 9.589625 3.538238 2.479164 3.005226 4.081386 2.942270 3.059009 1.493238 2.101148 0.000000 4.613677 5.618717 6.658080 4.990720 5.383610 6.646609 7.884535 6.843678 9.071603 8.040527 8.184100 6.101827 9.209418 10.018402 8.543141 10.239681 4.197623 2.957764 2.933632 4.024277 2.716468 2.718109 2.244729 3.089842 1.095249 0.000000 4.224171 5.851429 6.922184 5.264040 5.511761 6.715098 7.812751 7.026116 8.990761 7.880616 8.317664 6.430712 9.220959 9.863470 8.746689 10.236579 4.233960 3.496099 4.183819 5.208390 3.913065 4.414784 2.565648 2.604908 1.432224 2.172970 0.000000 5.276264 6.556472 7.595295 5.833393 6.385605 7.668281 8.728796 8.051853 9.954028 8.714186 9.367392 7.466187 10.246691 10.798823 9.817999 11.277559 5.194582 4.377902 4.797493 5.832635 4.318687 4.957776 3.537337 3.703187 2.163418 2.431270 1.113128 0.000000 3.898100 5.938348 6.987874 5.489015 5.466232 6.522639 7.530129 6.829976 8.639497 7.602321 8.038116 6.324853 8.871938 9.471684 8.476543 9.849363 4.198300 3.824745 4.831958 5.762917 4.676702 5.208923 2.932210 2.479527 2.352342 3.299335 1.230828 2.033180 0.000000 3.592664 5.630935 6.637076 5.530966 4.806013 5.548574 6.938270 5.176782 7.824528 7.463909 6.315943 4.189984 7.561771 8.884244 6.387250 8.467383 3.483566 2.542515 3.193793 3.998168 3.890905 2.805661 1.536879 2.156846 2.500184 2.818871 3.699337 4.543925 4.145976 0.000000 4.347982 5.804846 6.766295 5.620021 5.155129 5.979731 7.371114 5.654535 8.292192 7.863663 6.812273 4.668900 8.054838 9.349528 6.886993 8.969769 3.989082 2.848156 2.942927 3.723029 3.617737 2.210147 2.199652 3.089373 2.786906 2.668333 4.150311 4.816605 4.837973 1.100671 0.000000 4.293247 6.620472 7.650124 6.481315 5.768460 6.472885 7.846568 6.039231 8.690736 8.381260 7.102270 5.041356 8.369816 9.748750 7.085851 9.233310 4.374468 3.495358 4.198028 5.065381 4.768144 3.763101 2.180254 2.485504 2.758626 3.099003 3.702962 4.476035 4.094803 1.100528 1.778608 0.000000 3.382076 5.570847 6.502192 5.684026 4.573185 5.035639 6.428783 4.429152 7.167672 7.086969 5.446965 3.376941 6.753735 8.249404 5.408409 7.599255 3.374481 2.771233 3.541570 4.102889 4.432281 3.243102 2.175900 2.500853 3.450997 3.852271 4.579989 5.511566 4.831222 1.100592 1.784221 1.782617 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.2401,.272,1.0884;.8694,-2.2488,-.7561;1.7736,-2.7937,-1.0416;-.086,-2.7577,-.9047;.9257,-1.0098,-.2371;2.2318,-.3373,.0317;3.3694,-1.0672,.4118;2.3476,1.0558,-.0956;4.5864,-.427,.6378;3.2966,-2.1487,.5497;3.5654,1.697,.129;1.4742,1.6443,-.388;4.6902,.9578,.4953;5.4584,-1.0135,.9372;3.6349,2.7817,.0159;5.644,1.4593,.6759;-.288,-.241,.1196;-1.3984,-.0635,-.6209;-1.6132,-.6332,-1.9961;-.6645,-.8853,-2.4895;-2.216,-1.5554,-1.9511;-2.1625,.0744,-2.6352;-2.5266,.7976,-.0488;-2.2793,1.0076,1.0019;-3.8109,.0358,-.0586;-4.3299,-.1335,-1.0081;-4.3905,-.5129,1.1306;-5.3401,-1.0768,.9921;-3.9007,-.3901,2.2531;-2.6671,2.1329,-.7968;-2.9462,1.9865,-1.8514;-3.4426,2.7565,-.3268;-1.716,2.6858,-.7646; 1.0445793 0.2298390 0.2219895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 822 822 822 822 822 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.707339424633 -656.729205257572 -0.021865832939 -656.728357026673 0.000848230899 -656.729913084529 -0.001556057856 -656.729925760234 -0.000012675705 -656.729933931785 -0.000008171551 -656.729934381023 -0.000000449238 -656.729934583460 -0.000000202437 -656.729934602247 -0.000000018787 -656.729934608162 -0.000000005915 -656.729934609686 -0.000000001524 -656.729934610583 -0.000000000897 -656.729934610852 -0.000000000270 -656.729934610976 -0.000000000124 -656.729934610993 -0.000000000017 -656.729934611 15 0.7624 6.529783368909e+02 -3.506375010557e+03 1.206489511223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00007 0.00102 -0.00007 -0.00011 0.00084 0.00001 -0.00005 -0.00008 0.00004 0.00001 0.00004 0.00003 -0.00004 -0.00000 -0.00000 0.00001 0.00188 0.03433 -0.00017 -0.00012 0.00016 0.00002 -0.02136 0.00122 0.10474 -0.01551 -0.03080 -0.00144 0.05959 0.02193 -0.00038 -0.00041 0.00179 0.31283 1.15086 -0.29193 -0.50993 0.94537 0.01144 -0.06003 -0.08600 0.04754 0.04858 0.04820 0.13909 -0.04975 -0.02024 -0.01296 0.04841 2.10934 38.59796 -0.19268 -0.53938 0.71629 0.07979 -24.01154 5.43329 117.74240 -69.31505 -34.62500 -6.44539 -36.12569 24.65911 -1.70215 -1.82433 8.01070 0.11162 0.41066 -0.10417 -0.18195 0.33733 0.00408 -0.02142 -0.03069 0.01696 0.01733 0.01720 0.04963 -0.01775 -0.00722 -0.00463 0.01727 0.75267 13.77271 -0.06875 -0.19246 0.25559 0.02847 -8.56791 1.93873 42.01342 -24.73333 -12.35506 -2.29987 -12.89054 8.79898 -0.60737 -0.65097 2.85842 0.10435 0.38389 -0.09738 -0.17009 0.31534 0.00382 -0.02002 -0.02869 0.01586 0.01620 0.01608 0.04640 -0.01659 -0.00675 -0.00432 0.01615 0.70360 12.87489 -0.06427 -0.17992 0.23893 0.02662 -8.00939 1.81235 39.27464 -23.12101 -11.54966 -2.14995 -12.05023 8.22539 -0.56778 -0.60853 2.67208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.003187 -0.002980 0.000990 0.001349 0.005224 0.001149 0.000925 0.001451 0.000425 0.000727 0.000519 0.001416 0.000668 0.000369 0.000450 0.000305 -0.002681 0.035790 0.001761 0.000960 -0.000650 -0.001155 0.001896 0.006010 -0.100352 -0.021222 -0.011129 0.004222 -0.067376 -0.013374 -0.004076 -0.004028 0.001739 -0.002861 -0.003977 -0.000439 -0.000199 0.000073 -0.000849 -0.000173 -0.000326 -0.000373 -0.000356 -0.000392 -0.000538 0.000014 -0.000191 -0.000159 -0.000138 0.004801 -0.019284 -0.002077 -0.001639 -0.001602 -0.003440 0.009462 -0.001765 0.511536 -0.021360 -0.034310 -0.001917 0.613167 0.019454 0.000163 0.010315 0.001479 -0.000326 0.006957 -0.000551 -0.001150 -0.005298 -0.000300 -0.000752 -0.001124 -0.000053 -0.000370 -0.000127 -0.000878 -0.000681 -0.000178 -0.000291 -0.000167 -0.002120 -0.016506 0.000316 0.000678 0.002253 0.004595 -0.011358 -0.004245 -0.411184 0.042583 0.045440 -0.002304 -0.545791 -0.006080 0.003913 -0.006287 -0.003218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.000892 -0.001232 -0.001220 -0.001272 -0.002683 -0.000089 -0.000049 0.000298 -0.000037 -0.000291 0.000242 0.000863 0.000095 -0.000063 0.000305 0.000059 -0.001032 -0.026069 0.000847 -0.000750 -0.002818 0.000204 -0.005465 0.009116 -0.578870 -0.014580 0.015879 0.009924 -0.774218 0.013673 0.002688 0.001080 0.004550 0.001527 -0.000254 -0.000481 -0.000492 -0.000743 -0.000241 0.000307 0.000049 -0.000059 0.000080 -0.000082 -0.000258 0.000188 0.000038 -0.000034 0.000015 0.001029 -0.024074 -0.005465 -0.002655 -0.005568 -0.004151 -0.004328 0.005969 -0.077687 0.046746 0.003616 -0.008181 -0.137135 -0.008186 -0.002174 -0.001412 -0.000698 0.000351 -0.002998 0.000149 0.000522 0.002550 0.000055 -0.000098 -0.000239 0.000034 -0.000013 0.000036 -0.000107 -0.000078 -0.000004 -0.000011 -0.000006 -0.010477 0.011475 0.001785 0.000972 0.004725 -0.000614 0.000086 0.002676 0.150371 0.021106 -0.008589 -0.006188 0.205613 -0.022511 -0.006197 -0.002106 -0.001696 -0.129 0.9901 -0.0562 -0.3515 0.0074 0.9361 0.9273 0.1405 0.3471 -0.003 -9.0E-4 0.0039 -1.599 -0.478 2.078 -0.571 -0.171 0.741 -0.533 -0.16 0.693 1 H 1 0.4612 0.8601 0.2181 0.8873 -0.4454 -0.1196 0.0057 -0.2487 0.9686 -0.0054 -0.0023 0.0077 -0.724 -0.312 1.037 -0.258 -0.111 0.37 -0.242 -0.104 0.346 2 C 13 0.5171 0.831 0.205 0.0725 -0.2812 0.9569 0.8528 -0.48 -0.2056 -0.0012 -6.0E-4 0.0018 -0.62 -0.337 0.957 -0.221 -0.12 0.341 -0.207 -0.112 0.319 3 H 1 -0.0455 -0.4436 0.8951 0.5295 0.7491 0.3981 0.8471 -0.4921 -0.2008 -0.0014 -8.0E-4 0.0022 -0.738 -0.438 1.176 -0.263 -0.156 0.42 -0.246 -0.146 0.392 4 H 1 -0.0289 -0.3805 0.9243 0.4472 0.8221 0.3524 0.894 -0.4236 -0.1464 -0.0063 -3.0E-4 0.0066 -0.849 -0.039 0.888 -0.303 -0.014 0.317 -0.283 -0.013 0.296 5 C 13 0.0339 0.9959 -0.0838 0.164 0.0772 0.9834 0.9859 -0.0471 -0.1607 -9.0E-4 -3.0E-4 0.0012 -0.115 -0.045 0.16 -0.041 -0.016 0.057 -0.038 -0.015 0.053 6 C 13 -0.1683 0.1358 0.9763 0.0798 0.9891 -0.1238 0.9825 -0.0571 0.1773 -8.0E-4 -2.0E-4 0.001 -0.11 -0.022 0.132 -0.039 -0.008 0.047 -0.037 -0.007 0.044 7 C 13 -0.0494 0.2804 0.9586 -0.1528 0.9464 -0.2847 0.987 0.1605 0.0039 -0.0012 -3.0E-4 0.0015 -0.161 -0.041 0.201 -0.057 -0.014 0.072 -0.054 -0.014 0.067 8 C 13 0.0386 0.9945 -0.0978 0.1277 0.0922 0.9875 0.9911 -0.0506 -0.1235 -4.0E-4 -1.0E-4 4.0E-4 -0.051 -0.008 0.058 -0.018 -0.003 0.021 -0.017 -0.003 0.019 9 C 13 0.2503 0.9589 -0.1336 -0.0331 0.1464 0.9887 0.9676 -0.2431 0.0683 -4.0E-4 -4.0E-4 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5.29944 5.30964 5.34338 5.35025 5.36322 5.37681 5.39990 5.45404 5.51284 5.54864 5.56001 5.57281 5.60102 5.60798 5.61629 5.62952 5.63223 5.63805 5.65815 5.68048 5.71514 5.76211 5.76758 5.86988 5.89718 5.95420 6.06765 6.07648 6.08326 6.29970 6.42947 6.55529 6.62629 6.79752 6.83305 7.06086 7.10928 22.61496 22.74881 22.85309 22.93027 23.07124 23.07936 23.15551 23.17948 23.23325 23.35245 23.40350 23.53946 23.61133 23.69044 24.03623 43.86218 2-A. -0.7006 0.7171 -4.3049 4.4201 -82.8732 -89.1315 -107.2401 -0.7975 17.6739 2.1370 10.2084 3.9501 -14.1585 -0.7975 17.6739 2.1370 -15.2160 2.0240 -24.2181 5.0711 -1.0925 -36.8536 12.9483 2.9605 -2.1605 -6.5594 -4829.0631 -884.3633 -718.9048 54.3331 259.0693 15.4602 7.4890 75.5129 5.0463 -966.8430 -1174.9243 -270.5151 8.7854 -5.8782 -22.5351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.7299346 S2=0.762436 S2-1=0. S2A=0.750079 RMSD=6.737e-09 Dipole=-0.9465206,0.4282688,1.3945611 Quadrupole=-13.7522171,2.1469408,11.6052763,3.948572,8.9779419,-1.9115875 PG=C01 [X(C15H17O1)] 0 -2.3896260964 0.3044028345 -0.3514098014 0 -4.8056077112 -1.8980239495 0.1960079809 0 -5.7166849119 -2.3236704773 -0.2338841435 0 -4.3072860509 -2.4759338395 0.9780318231 0 -4.3116205192 -0.7192966581 -0.221453582 0 -4.9503125479 0.0409744803 -1.3369455098 0 -5.5877071675 -0.6146941015 -2.4023999616 0 -4.9269437314 1.4444518599 -1.3386351935 0 -6.1980121626 0.1096533657 -3.4245551041 0 -5.5906995087 -1.7067215542 -2.4409321567 0 -5.5386679142 2.1701039984 -2.3603553501 0 -4.4340224802 1.9758024323 -0.5204409841 0 -6.1780058616 1.5053855582 -3.4068945573 0 -6.6847652186 -0.4205853348 -4.2467738448 0 -5.5156962128 3.2623742289 -2.3371216073 0 -6.653928405 2.0725325579 -4.210426288 0 -3.1019549541 -0.1081687705 0.3740386913 0 -2.8115262706 0.0402787086 1.6803975957 0 -3.6973566729 -0.4022191115 2.8123337925 0 -4.743892149 -0.512371112 2.4966118011 0 -3.3697744659 -1.376384992 3.2117741234 0 -3.6575351195 0.3130774991 3.6476147799 0 -1.4991836223 0.7285860733 2.0621352002 0 -0.9122278696 0.8512510365 1.1402939231 0 -0.7078168573 -0.1448179482 2.9790124279 0 -1.0274085825 -0.2630784005 4.0198993216 0 0.4523090728 -0.8649377598 2.5468080765 0 0.9458950423 -1.4978295123 3.3180892052 0 0.9064940038 -0.8133090718 1.4040092869 0 -1.7357809038 2.1148365442 2.6820780994 0 -2.2942028571 2.0525340432 3.6285245505 0 -0.7759180129 2.6115228348 2.8897495579 0 -2.3060562816 2.747895538 1.9854248472 Gaussian 16 8-Nov-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C15H17O)] UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-2.3896,.3044,-.3514;-4.8056,-1.898,.196;-5.7167,-2.3237,-.2339;-4.3073,-2.4759,.978;-4.3116,-.7193,-.2215;-4.9503,.041,-1.3369;-5.5877,-.6147,-2.4024;-4.9269,1.4445,-1.3386;-6.198,.1097,-3.4246;-5.5907,-1.7067,-2.4409;-5.5387,2.1701,-2.3604;-4.434,1.9758,-.5204;-6.178,1.5054,-3.4069;-6.6848,-.4206,-4.2468;-5.5157,3.2624,-2.3371;-6.6539,2.0725,-4.2104;-3.102,-.1082,.374;-2.8115,.0403,1.6804;-3.6974,-.4022,2.8123;-4.7439,-.5124,2.4966;-3.3698,-1.3764,3.2118;-3.6575,.3131,3.6476;-1.4992,.7286,2.0621;-.9122,.8513,1.1403;-.7078,-.1448,2.979;-1.0274,-.2631,4.0199;.4523,-.8649,2.5468;.9459,-1.4978,3.3181;.9065,-.8133,1.404;-1.7358,2.1148,2.6821;-2.2942,2.0525,3.6285;-.7759,2.6115,2.8897;-2.3061,2.7479,1.9854; chk=alk_rad_ts_relax.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "alk_rad_ts_relax.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 831 A 734 A 734 1105 831 58 57 990.1814547646 33 33 33 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0343630639 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 3.314712 0.000000 4.241450 1.093638 0.000000 3.629753 1.092642 1.865028 0.000000 2.181493 1.344506 2.132692 2.127101 0.000000 2.756409 2.476005 2.719488 3.479573 1.493406 0.000000 3.908839 3.001723 2.764000 4.065835 2.529005 1.404054 0.000000 2.951662 3.679945 4.005360 4.595688 2.511678 1.403673 2.410039 0.000000 4.897546 4.367841 4.041426 5.444527 3.808607 2.433020 1.393540 2.783588 0.000000 4.319444 2.757974 2.295116 3.732044 2.745385 2.164099 1.092711 3.403751 2.153035 0.000000 4.175304 4.860251 4.974694 5.852076 3.798576 2.434486 2.785547 1.394521 2.410957 3.878012 0.000000 2.646073 3.957007 4.495865 4.698876 2.714394 2.162590 3.403444 1.093045 3.876603 4.311284 2.154827 0.000000 5.013000 5.142721 4.994245 6.211125 4.310411 2.817165 2.419132 2.417967 1.395987 3.405238 1.394937 3.405053 0.000000 5.843602 5.045034 4.545569 6.097168 4.682334 3.418840 2.154746 3.876283 1.092760 2.472284 3.403496 4.969313 2.161381 0.000000 4.739722 5.792295 5.972261 6.736370 4.666857 3.420150 3.878286 2.156026 3.404073 4.970746 1.092759 2.474998 2.161036 4.310184 0.000000 6.016857 6.212751 6.001493 7.288030 5.403020 3.909786 3.409835 3.409420 2.162949 4.306312 2.162427 4.307358 1.092621 2.493574 2.494106 0.000000 1.097225 2.477440 3.480637 2.724691 1.480331 2.523120 3.760870 2.945245 4.905337 4.083293 4.313352 2.630101 5.134306 5.855428 4.953493 6.195909 0.000000 2.091890 3.152268 4.206266 3.010306 2.538558 3.698482 4.980503 3.944775 6.126471 5.268887 5.319882 3.349991 6.273776 7.095473 5.816777 7.320923 1.346462 0.000000 3.495532 3.211046 4.129056 2.834955 3.111547 4.356930 5.550857 4.706657 6.738997 5.734394 6.063331 4.159934 6.962139 7.665243 6.576663 8.011546 2.527103 1.503921 0.000000 3.784299 2.686377 3.418002 2.520375 2.759992 3.878784 4.972204 4.309499 6.128752 5.150038 5.605129 3.922962 6.401516 7.017739 6.181372 7.437360 2.713790 2.169255 1.098658 0.000000 4.059805 3.380617 4.275266 2.660365 3.620206 5.019747 6.084271 5.575672 7.365331 6.082328 6.952000 5.128276 7.745808 8.217825 7.544091 8.818716 3.119750 2.159558 1.102661 1.773746 0.000000 4.195219 4.256833 5.124312 3.915027 4.057501 5.156661 6.417866 5.268216 7.517379 6.699785 6.563758 4.554149 7.585544 8.486681 6.925907 8.592023 3.347001 2.158725 1.100422 1.785034 1.768346 0.000000 2.607301 4.616704 5.689929 4.396552 3.901403 4.892530 6.201008 4.881316 7.250230 6.553537 6.160668 4.103477 7.239135 8.247011 6.473478 8.229375 2.473602 1.530272 2.583309 3.500982 3.041658 2.710143 0.000000 2.169546 4.858868 5.920414 4.756355 3.984576 4.806183 6.046469 4.755515 7.023342 6.423122 5.949611 4.052862 6.988078 7.997516 6.252828 7.942850 2.510486 2.134648 3.481932 4.287274 3.910617 3.756727 1.099707 0.000000 3.757924 5.254592 6.337102 4.732251 4.853907 6.054815 7.279678 6.242507 8.438760 7.460421 7.563388 5.534240 8.568894 9.381468 7.936368 9.589625 3.538238 2.479164 3.005226 4.081386 2.942270 3.059009 1.493238 2.101148 0.000000 4.613677 5.618717 6.658080 4.990720 5.383610 6.646609 7.884535 6.843678 9.071603 8.040527 8.184100 6.101827 9.209418 10.018402 8.543141 10.239681 4.197623 2.957764 2.933632 4.024277 2.716468 2.718109 2.244729 3.089842 1.095249 0.000000 4.224171 5.851429 6.922184 5.264040 5.511761 6.715098 7.812751 7.026116 8.990761 7.880616 8.317664 6.430712 9.220959 9.863470 8.746689 10.236579 4.233960 3.496099 4.183819 5.208390 3.913065 4.414784 2.565648 2.604908 1.432224 2.172970 0.000000 5.276264 6.556472 7.595295 5.833393 6.385605 7.668281 8.728796 8.051853 9.954028 8.714186 9.367392 7.466187 10.246691 10.798823 9.817999 11.277559 5.194582 4.377902 4.797493 5.832635 4.318687 4.957776 3.537337 3.703187 2.163418 2.431270 1.113128 0.000000 3.898100 5.938348 6.987874 5.489015 5.466232 6.522639 7.530129 6.829976 8.639497 7.602321 8.038116 6.324853 8.871938 9.471684 8.476543 9.849363 4.198300 3.824745 4.831958 5.762917 4.676702 5.208923 2.932210 2.479527 2.352342 3.299335 1.230828 2.033180 0.000000 3.592664 5.630935 6.637076 5.530966 4.806013 5.548574 6.938270 5.176782 7.824528 7.463909 6.315943 4.189984 7.561771 8.884244 6.387250 8.467383 3.483566 2.542515 3.193793 3.998168 3.890905 2.805661 1.536879 2.156846 2.500184 2.818871 3.699337 4.543925 4.145976 0.000000 4.347982 5.804846 6.766295 5.620021 5.155129 5.979731 7.371114 5.654535 8.292192 7.863663 6.812273 4.668900 8.054838 9.349528 6.886993 8.969769 3.989082 2.848156 2.942927 3.723029 3.617737 2.210147 2.199652 3.089373 2.786906 2.668333 4.150311 4.816605 4.837973 1.100671 0.000000 4.293247 6.620472 7.650124 6.481315 5.768460 6.472885 7.846568 6.039231 8.690736 8.381260 7.102270 5.041356 8.369816 9.748750 7.085851 9.233310 4.374468 3.495358 4.198028 5.065381 4.768144 3.763101 2.180254 2.485504 2.758626 3.099003 3.702962 4.476035 4.094803 1.100528 1.778608 0.000000 3.382076 5.570847 6.502192 5.684026 4.573185 5.035639 6.428783 4.429152 7.167672 7.086969 5.446965 3.376941 6.753735 8.249404 5.408409 7.599255 3.374481 2.771233 3.541570 4.102889 4.432281 3.243102 2.175900 2.500853 3.450997 3.852271 4.579989 5.511566 4.831222 1.100592 1.784221 1.782617 0.000000 C15H17O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1599 AuxInfo=1/0/N:30,19,2,13,9,11,7,8,25,27,17,23,18,5,6,29/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.1/rA:33nHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHHCHC3HC3HO1CHHH/rB:;s2;s2;s2;s5;s6;s6;s7;s7;s8;s8;s9s11;s9;s11;s13;s1s5;s17;s18;s19;s19;s19;s18;s23;s23;s25;s25;s27;s27;s23;s30;s30;s30;/rC:-.2401,.272,1.0884;.8694,-2.2488,-.7561;1.7736,-2.7937,-1.0416;-.086,-2.7577,-.9047;.9257,-1.0098,-.2371;2.2318,-.3373,.0317;3.3694,-1.0672,.4118;2.3476,1.0558,-.0956;4.5864,-.427,.6378;3.2966,-2.1487,.5497;3.5654,1.697,.129;1.4742,1.6443,-.388;4.6902,.9578,.4953;5.4584,-1.0135,.9372;3.6349,2.7817,.0159;5.644,1.4593,.6759;-.288,-.241,.1196;-1.3984,-.0635,-.6209;-1.6132,-.6332,-1.9961;-.6645,-.8853,-2.4895;-2.216,-1.5554,-1.9511;-2.1625,.0744,-2.6352;-2.5266,.7976,-.0488;-2.2793,1.0076,1.0019;-3.8109,.0358,-.0586;-4.3299,-.1335,-1.0081;-4.3905,-.5129,1.1306;-5.3401,-1.0768,.9921;-3.9007,-.3901,2.2531;-2.6671,2.1329,-.7968;-2.9462,1.9865,-1.8514;-3.4426,2.7565,-.3268;-1.716,2.6858,-.7646; 1.0445793 0.2298390 0.2219895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 822 822 822 822 822 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -656.459075871271 -656.473669207006 -0.014593335735 -656.472566357357 0.001102849650 -656.474214490491 -0.001648133134 -656.474247659752 -0.000033169262 -656.474250743884 -0.000003084131 -656.474251732052 -0.000000988169 -656.474252130623 -0.000000398570 -656.474252253552 -0.000000122929 -656.474252265914 -0.000000012362 -656.474252268440 -0.000000002526 -656.474252268736 -0.000000000295 -656.474252268838 -0.000000000102 -656.474252269 13 0.7654 6.527589318435e+02 -3.506004644257e+03 1.206628595376e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7525800452 LenY= 7525109060 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 H C H H C C C C C H C H C H H H C C C H H H C H C H C H O C H H H 1 13 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 1 13 1 13 1 13 1 17 13 1 1 1 0.00014 0.00068 -0.00004 -0.00009 0.00109 0.00001 -0.00005 -0.00010 0.00004 0.00001 0.00004 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00162 0.03424 -0.00055 -0.00018 0.00011 0.00002 -0.01952 0.00127 0.04949 -0.01101 -0.03487 -0.00045 0.02640 0.02234 -0.00040 -0.00041 0.00192 0.61416 0.76561 -0.16063 -0.41608 1.22407 0.00734 -0.05102 -0.11200 0.04869 0.04258 0.04433 0.11429 -0.03592 -0.02289 -0.01650 0.04571 1.82567 38.49382 -0.61767 -0.82662 0.48310 0.07032 -21.94535 5.69488 55.63822 -49.19760 -39.20215 -1.99852 -16.00065 25.11469 -1.79212 -1.83860 8.58176 0.21915 0.27319 -0.05732 -0.14847 0.43678 0.00262 -0.01821 -0.03997 0.01737 0.01519 0.01582 0.04078 -0.01282 -0.00817 -0.00589 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-11-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-656.4742523 S2=0.765352 S2-1=0. 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