Gaussian 16 GINC-EXP-8-09 WTGUO TitleCard Required ES64L-G16RevC.01 20-Nov-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 55 55 285 (5D, 7F) def2SVP 84 84 C1[X(C13H15O2)] C1[X(C13H15O2)] RPBE1PBE def2SVP FOpt #p opt freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 188.13789999999995 -1 1 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:30CC3C3CCCC3C3C3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=2_anion.log nprocshared=16 mem=32GB #p opt freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 12 16 16 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 13 13 13 14 14 14 15 15 15 16 16 16 2 3 9 13 4 10 5 11 5 6 15 6 16 7 12 8 17 9 14 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5278 1.5278 1.5347 1.5218 1.492 1.2077 1.492 1.2077 1.531 1.5172 1.4983 1.5172 1.4983 1.4846 1.0945 1.3454 1.095 1.5005 1.4986 1.105 1.0993 1.0993 1.1004 1.0993 1.1036 1.1036 1.101 1.1003 1.0991 1.101 1.1003 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 2 2 2 3 3 9 1 1 4 1 1 5 2 2 2 5 6 3 3 3 4 6 4 4 5 5 7 6 6 8 7 7 9 1 1 8 1 1 1 19 19 20 8 8 8 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 13 9 13 13 4 10 10 5 11 11 5 6 15 15 15 4 6 16 16 16 7 12 7 12 12 8 17 17 9 14 14 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 102.8886 110.3938 111.295 110.3935 111.2955 110.3672 110.0939 124.962 124.8726 110.0937 124.9619 124.8728 106.7207 112.2894 118.4994 124.5558 121.3949 106.721 112.2898 118.5 124.5553 121.3938 126.8513 110.5373 126.8512 110.5365 112.0265 130.4457 113.1083 116.446 125.3095 120.6991 113.9913 117.5415 107.9417 108.6814 109.9836 109.9835 111.3683 109.1107 108.1672 108.1672 111.9296 110.8624 110.8623 108.3088 108.3087 106.3602 111.0372 110.1999 111.2071 107.7836 108.3794 108.1152 111.0384 110.1981 111.2071 107.7836 108.3804 108.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 3 9 9 13 13 2 2 9 9 13 13 2 2 3 3 13 13 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 1 1 1 11 11 11 2 2 15 15 2 2 15 15 2 2 2 5 5 5 6 6 6 3 3 16 16 3 3 3 4 4 4 6 6 6 4 4 5 5 12 12 6 6 17 17 7 7 14 14 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 4 10 4 10 4 10 5 11 5 11 5 11 8 18 8 18 8 18 19 20 21 19 20 21 19 20 21 5 6 15 5 6 15 4 6 16 4 6 16 3 16 3 16 7 12 7 12 25 26 27 25 26 27 25 26 27 7 12 7 12 28 29 30 28 29 30 28 29 30 8 17 8 17 8 17 9 14 9 14 1 18 1 18 22 23 24 22 23 24 18.0998 -158.9456 -99.7042 83.2505 137.3784 -39.667 -18.1 158.9417 99.7042 -83.2542 -137.3783 39.6634 56.5423 179.8108 -56.5429 66.7256 179.9995 -56.732 -176.9707 62.8355 -57.0676 -62.8361 176.9701 57.067 60.0966 -60.0973 179.9997 -11.6644 51.8324 -158.491 165.3842 -131.1191 18.5576 11.665 -51.8319 158.4919 -165.3798 131.1233 -18.5529 -0.0004 -144.2772 144.2756 -0.0012 19.0514 160.4284 -129.6299 11.7471 58.9498 -60.4031 179.7203 -81.5337 159.1134 39.2367 -154.2306 86.4164 -33.4602 -19.0514 -160.4269 129.63 -11.7455 -58.9815 60.3709 -179.754 81.5028 -159.1448 -39.2697 154.1989 -86.4487 33.4264 -39.092 140.9087 39.0905 -140.9088 179.9983 -0.0009 0.0009 -179.999 -179.9999 0.0002 -0.0003 -122.893 179.9996 57.1069 -0.0003 -121.0536 121.0528 179.9998 58.9465 -58.9471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 300 A 285 A 480 300 1037.9140718830 30 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 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 Berny optimization. local minimum Step number 40 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00092 0.00261 0.00349 0.00560 0.00666 0.00855 0.01056 0.01379 0.01635 0.01919 0.02141 0.02394 0.02838 0.02989 0.03888 0.04305 0.05535 0.05634 0.05683 0.05702 0.05789 0.05878 0.05912 0.06831 0.07025 0.07127 0.07897 0.09073 0.10190 0.11661 0.12874 0.14741 0.15515 0.15622 0.15782 0.15887 0.15948 0.15958 0.15996 0.16012 0.16042 0.16063 0.16199 0.16315 0.16389 0.16674 0.18787 0.19680 0.20894 0.22163 0.23904 0.24753 0.25349 0.26391 0.27326 0.29028 0.29452 0.29791 0.31014 0.32020 0.32496 0.32556 0.33003 0.33238 0.33385 0.33487 0.33561 0.33578 0.33609 0.33648 0.33661 0.33717 0.33780 0.33785 0.33807 0.33832 0.34127 0.34316 0.34791 0.44986 0.52505 0.97594 1.03257 -6.93090842e-08 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.88098 2.88145 2.86233 2.86236 2.80648 2.30520 2.80646 2.30471 2.90379 2.91613 2.83596 2.91426 2.83609 2.75310 2.07342 2.63735 2.06596 2.63669 2.85995 2.06962 2.07910 2.07909 2.08152 2.08148 2.08667 2.08258 2.08396 2.08152 2.07873 2.08389 2.08154 2.07872 1.81121 1.87821 1.96705 1.88045 1.96777 1.95096 1.90163 2.20646 2.17464 1.90146 2.20742 2.17359 1.86588 2.00690 2.05144 2.16393 2.10204 1.86503 2.01000 2.04982 2.16377 2.10174 2.23241 1.89866 2.23512 1.89641 1.97331 2.17212 2.03065 2.08019 2.20032 2.04632 2.03611 2.19223 2.01437 2.07621 1.91925 1.91701 1.94921 1.90281 1.88696 1.88764 1.94692 1.94500 1.94910 1.87252 1.87981 1.86633 1.95064 1.92064 1.94771 1.87332 1.88721 1.88138 1.95049 1.92027 1.94774 1.87323 1.88742 1.88178 0.36059 -2.74964 -1.62939 1.54357 2.49481 -0.61541 -0.36332 2.73906 1.62506 -1.55574 -2.49707 0.60531 0.95796 -2.15409 -0.98525 2.18588 3.12671 0.01466 -3.12933 1.05979 -1.03445 -1.08585 3.10327 1.00903 1.03572 -1.05834 3.13060 -0.22706 0.89570 -2.75467 2.88387 -2.27656 0.35626 0.23381 -0.89022 2.75798 -2.86951 2.28964 -0.34535 -0.00415 -2.47758 2.47369 0.00026 0.36489 2.84533 -2.25199 0.22845 1.01774 -1.06187 3.13348 -1.39666 2.80691 0.71908 -2.66148 1.54209 -0.54574 -0.36289 -2.84371 2.25587 -0.22496 -1.01713 1.06202 -3.13306 1.39278 -2.81125 -0.72314 2.65880 -1.54523 0.54287 -0.67712 2.44093 0.69088 -2.47425 -3.13482 -0.01677 -0.02193 3.08680 -3.13936 -0.03063 0.02599 3.13709 -3.08290 0.02819 0.44036 -1.65213 2.54497 -2.73096 1.45974 -0.62635 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00000 -0.00009 -0.00000 -0.00009 -0.00001 -0.00001 -0.00002 0.00008 0.00001 -0.00002 -0.00017 -0.00001 0.00003 -0.00000 -0.00001 0.00001 -0.00009 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00017 0.00004 0.00002 0.00004 0.00004 0.00009 -0.00014 0.00006 0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00009 -0.00000 -0.00004 0.00001 0.00001 -0.00012 -0.00008 0.00020 -0.00020 0.00005 0.00000 0.00010 0.00002 0.00001 0.00005 -0.00006 0.00007 -0.00005 -0.00002 -0.00004 0.00006 -0.00003 -0.00004 -0.00000 0.00002 0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00005 0.00013 -0.00001 -0.00011 0.00005 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00019 -0.00043 -0.00015 -0.00039 -0.00011 -0.00035 0.00019 0.00019 0.00002 0.00002 0.00011 0.00011 -0.00003 0.00006 0.00002 0.00011 -0.00007 0.00002 0.00022 0.00023 0.00022 0.00030 0.00030 0.00029 0.00038 0.00039 0.00038 0.00013 0.00002 0.00008 0.00037 0.00026 0.00031 -0.00011 -0.00014 -0.00038 -0.00012 -0.00014 -0.00038 -0.00002 0.00028 0.00008 0.00038 0.00016 -0.00003 0.00007 -0.00012 -0.00003 -0.00001 0.00006 -0.00009 -0.00007 -0.00000 0.00004 0.00006 0.00013 0.00024 0.00003 0.00038 0.00017 -0.00036 -0.00045 -0.00036 -0.00065 -0.00073 -0.00065 -0.00055 -0.00063 -0.00055 -0.00004 -0.00006 -0.00008 -0.00010 0.00015 0.00014 -0.00012 -0.00028 -0.00011 -0.00027 0.00012 0.00003 0.00028 0.00018 -0.00018 -0.00030 -0.00019 -0.00032 -0.00044 -0.00033 -0.00004 0.00006 0.00002 -0.00000 0.00009 0.00001 0.00004 0.00001 -0.00011 0.00002 0.00003 0.00011 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00010 0.00006 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00006 -0.00016 0.00001 0.00013 -0.00004 0.00001 -0.00005 0.00007 -0.00001 -0.00002 -0.00002 0.00004 0.00005 -0.00003 -0.00007 0.00012 -0.00003 0.00003 -0.00018 0.00016 0.00007 -0.00014 0.00010 0.00001 0.00000 -0.00009 0.00001 0.00004 -0.00008 0.00003 -0.00005 0.00001 0.00005 -0.00003 0.00002 0.00001 0.00003 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00010 -0.00004 0.00010 -0.00003 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00004 -0.00002 -0.00000 -0.00010 -0.00009 -0.00021 -0.00020 -0.00010 -0.00009 0.00020 0.00037 0.00010 0.00027 0.00017 0.00034 0.00039 0.00041 0.00033 0.00036 0.00029 0.00031 -0.00017 -0.00017 -0.00013 -0.00011 -0.00011 -0.00007 0.00003 0.00003 0.00007 -0.00004 0.00004 -0.00022 -0.00005 0.00003 -0.00023 -0.00024 -0.00024 0.00011 -0.00041 -0.00041 -0.00006 0.00016 -0.00025 0.00027 -0.00014 -0.00016 0.00003 0.00012 0.00032 -0.00006 -0.00006 -0.00011 -0.00023 -0.00023 -0.00028 -0.00034 -0.00034 -0.00039 0.00004 0.00018 -0.00023 -0.00009 -0.00038 -0.00031 -0.00033 0.00003 0.00009 0.00007 -0.00000 0.00006 0.00004 0.00048 -0.00023 0.00044 -0.00026 0.00027 -0.00044 -0.00037 0.00001 0.00036 0.00074 -0.00012 -0.00014 -0.00049 -0.00052 -0.00037 -0.00028 -0.00041 -0.00003 0.00006 -0.00007 -0.00011 0.00006 -0.00007 -0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00008 -0.00033 0.00005 0.00015 -0.00000 0.00005 0.00004 -0.00007 0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00004 0.00001 0.00012 -0.00007 0.00003 -0.00016 0.00004 -0.00001 0.00006 -0.00010 0.00006 0.00000 0.00000 0.00003 0.00004 -0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00007 0.00008 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00002 0.00004 0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00029 -0.00052 -0.00036 -0.00059 -0.00022 -0.00045 0.00039 0.00057 0.00011 0.00029 0.00028 0.00046 0.00036 0.00047 0.00035 0.00047 0.00022 0.00034 0.00005 0.00006 0.00008 0.00019 0.00019 0.00022 0.00041 0.00042 0.00044 0.00009 0.00007 -0.00014 0.00032 0.00029 0.00008 -0.00035 -0.00038 -0.00027 -0.00052 -0.00055 -0.00044 0.00015 0.00003 0.00035 0.00024 -0.00000 0.00000 0.00019 0.00019 -0.00009 -0.00007 -0.00005 -0.00032 -0.00030 -0.00028 -0.00030 -0.00028 -0.00026 0.00028 0.00021 0.00015 0.00008 -0.00074 -0.00076 -0.00070 -0.00062 -0.00064 -0.00058 -0.00055 -0.00057 -0.00051 0.00044 -0.00029 0.00036 -0.00036 0.00042 -0.00030 -0.00049 -0.00027 0.00025 0.00047 0.00000 -0.00012 -0.00021 -0.00033 -0.00055 -0.00058 -0.00061 -0.00035 -0.00038 -0.00041 2.88087 2.88151 2.86226 2.86235 2.80648 2.30520 2.80649 2.30470 2.90376 2.91617 2.83597 2.91420 2.83610 2.75311 2.07342 2.63736 2.06596 2.63670 2.85997 2.06962 2.07911 2.07909 2.08152 2.08148 2.08667 2.08258 2.08395 2.08152 2.07872 2.08389 2.08153 2.07871 1.81129 1.87788 1.96710 1.88060 1.96777 1.95101 1.90166 2.20639 2.17468 1.90145 2.20744 2.17359 1.86589 2.00685 2.05146 2.16405 2.10197 1.86507 2.00983 2.04986 2.16377 2.10180 2.23231 1.89872 2.23513 1.89642 1.97334 2.17216 2.03062 2.08015 2.20034 2.04628 2.03614 2.19217 2.01446 2.07620 1.91924 1.91701 1.94921 1.90281 1.88699 1.88763 1.94688 1.94502 1.94913 1.87255 1.87977 1.86632 1.95066 1.92063 1.94772 1.87331 1.88723 1.88137 1.95045 1.92029 1.94774 1.87322 1.88741 1.88181 0.36030 -2.75016 -1.62975 1.54298 2.49460 -0.61586 -0.36293 2.73963 1.62517 -1.55546 -2.49679 0.60577 0.95832 -2.15361 -0.98490 2.18635 3.12693 0.01500 -3.12928 1.05985 -1.03437 -1.08567 3.10346 1.00924 1.03613 -1.05792 3.13105 -0.22696 0.89576 -2.75482 2.88419 -2.27627 0.35634 0.23346 -0.89060 2.75771 -2.87003 2.28909 -0.34578 -0.00400 -2.47755 2.47404 0.00050 0.36489 2.84533 -2.25180 0.22864 1.01765 -1.06194 3.13343 -1.39698 2.80661 0.71880 -2.66178 1.54181 -0.54600 -0.36261 -2.84350 2.25602 -0.22488 -1.01787 1.06126 -3.13376 1.39217 -2.81189 -0.72372 2.65825 -1.54581 0.54236 -0.67669 2.44064 0.69124 -2.47461 -3.13439 -0.01706 -0.02242 3.08653 -3.13911 -0.03016 0.02600 3.13697 -3.08312 0.02786 0.43981 -1.65271 2.54436 -2.73131 1.45936 -0.62676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001560 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.296953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 13 13 13 14 14 14 15 15 15 16 16 16 2 3 9 13 4 10 5 11 5 6 15 6 16 7 12 8 17 9 14 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5245 1.5248 1.5147 1.5147 1.4851 1.2199 1.4851 1.2196 1.5366 1.5432 1.5007 1.5422 1.5008 1.4569 1.0972 1.3956 1.0933 1.3953 1.5134 1.0952 1.1002 1.1002 1.1015 1.1015 1.1042 1.1021 1.1028 1.1015 1.1 1.1027 1.1015 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 9 1 1 4 1 1 5 2 2 2 5 6 3 3 3 4 6 4 4 5 5 7 6 6 8 7 7 9 1 1 8 1 1 1 19 19 20 8 8 8 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 13 9 13 13 4 10 10 5 11 11 5 6 15 15 15 4 6 16 16 16 7 12 7 12 12 8 17 17 9 14 14 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 103.7749 107.6135 112.7039 107.7417 112.7449 111.7815 108.9551 126.421 124.5978 108.9457 126.476 124.5376 106.9069 114.9867 117.5391 123.9843 120.4381 106.8585 115.1643 117.4459 123.9751 120.4209 127.9076 108.785 128.0632 108.6564 113.0622 124.4532 116.3475 119.1858 126.0689 117.2455 116.6607 125.6058 115.4151 118.9581 109.9646 109.8368 111.6815 109.023 108.1151 108.154 111.5503 111.4405 111.675 107.2875 107.7053 106.9328 111.7634 110.0447 111.5957 107.3335 108.1294 107.795 111.7548 110.0235 111.5974 107.328 108.1415 107.8179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 9 9 13 13 2 2 9 9 13 13 2 2 3 3 13 13 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 1 1 1 11 11 11 2 2 15 15 2 2 15 15 2 2 2 5 5 5 6 6 6 3 3 16 16 3 3 3 4 4 4 6 6 6 4 4 5 5 12 12 6 6 17 17 7 7 14 14 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 4 10 4 10 4 10 5 11 5 11 5 11 8 18 8 18 8 18 19 20 21 19 20 21 19 20 21 5 6 15 5 6 15 4 6 16 4 6 16 3 16 3 16 7 12 7 12 25 26 27 25 26 27 25 26 27 7 12 7 12 28 29 30 28 29 30 28 29 30 8 17 8 17 8 17 9 14 9 14 1 18 1 18 22 23 24 22 23 20.6602 -157.5425 -93.3573 88.4401 142.9423 -35.2604 -20.8168 156.9368 93.1088 -89.1376 -143.0717 34.6819 54.8871 -123.4202 -56.4509 125.2417 179.1472 0.8399 -179.2973 60.7217 -59.2695 -62.2147 177.8043 57.8131 59.3424 -60.6386 179.3702 -13.0095 51.3198 -157.8311 165.2336 -130.4372 20.412 13.3962 -51.0059 158.0203 -164.411 131.1869 -19.7869 -0.2376 -141.9548 141.732 0.0149 20.9069 163.0254 -129.0294 13.0891 58.3123 -60.8408 179.5354 -80.0228 160.8241 41.2003 -152.4914 88.3555 -31.2683 -20.7918 -162.9327 129.2517 -12.8892 -58.2774 60.8493 -179.5112 79.8007 -161.0726 -41.4331 152.3379 -88.5354 31.1042 -38.7963 139.855 39.5845 -141.7643 -179.6119 -0.9607 -1.2563 176.8606 -179.8719 -1.755 1.4894 179.742 -176.6373 1.6154 25.2307 -94.66 145.8158 -156.4724 83.6369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3(BJ) -0.0337703279 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:30CC3C3CCCC3C3C3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527849 0.000000 1.527849 2.389564 0.000000 2.475237 1.492021 2.425825 0.000000 2.475232 2.425820 1.492021 1.531028 0.000000 2.874082 2.499007 2.499015 1.517164 1.517165 0.000000 2.999300 3.009670 3.009679 2.684689 2.684688 1.484609 0.000000 2.595460 3.056619 3.056618 3.356805 3.356797 2.570179 1.345429 0.000000 1.534748 2.514758 2.514753 3.368131 3.368123 3.177195 2.528871 1.500452 0.000000 2.430546 1.207697 3.536424 2.396906 3.581006 3.519683 3.909284 3.830917 3.209798 0.000000 2.430544 3.536413 1.207698 3.581003 2.396907 3.519713 3.909338 3.830959 3.209819 4.623321 0.000000 3.950873 3.421841 3.421836 2.159808 2.159798 1.094489 2.149593 3.437549 4.237157 4.331323 4.331334 0.000000 1.521835 2.517765 2.517772 3.690823 3.690824 4.352326 4.498265 3.899908 2.509421 2.918351 2.918340 5.403947 0.000000 3.924543 4.443850 4.443842 4.808768 4.808756 3.911004 2.472812 1.498623 2.515113 5.039287 5.039324 4.604844 5.019418 0.000000 3.843357 2.569934 3.784800 1.498346 2.681688 2.629684 3.892195 4.714161 4.793007 2.938913 4.855307 2.703849 4.837942 6.093331 0.000000 3.843360 3.784798 2.569941 2.681681 1.498345 2.629669 3.892182 4.714144 4.792999 4.855324 2.938915 2.703808 4.837960 6.093306 3.230767 0.000000 4.092474 4.013854 4.013863 3.516033 3.516033 2.163105 1.094970 2.078782 3.486116 4.825219 4.825278 2.324836 5.584796 2.616389 4.497553 4.497535 0.000000 2.149718 3.458794 2.786132 4.252462 3.923254 3.943837 3.236830 2.129433 1.104991 4.181851 3.059499 4.977304 2.697803 2.735615 5.722280 5.202397 4.099867 0.000000 2.160517 3.470600 2.786601 4.505440 4.190080 4.921843 4.912828 4.172044 2.751057 3.981012 2.750925 5.979233 1.099276 5.122432 5.753010 5.225962 5.964104 2.474329 0.000000 2.160515 2.786586 3.470603 4.190069 4.505434 4.921832 4.912818 4.172041 2.751061 2.750917 3.981005 5.979227 1.099276 5.122436 5.225931 5.753018 5.964093 3.044832 1.791108 0.000000 2.178802 2.762094 2.762099 3.752964 3.752966 4.675245 5.129880 4.753466 3.479300 3.082069 3.082033 5.638607 1.100394 5.989029 4.664580 4.664603 6.223752 3.716626 1.781455 1.781454 0.000000 4.752792 5.086390 5.086386 5.186863 5.186854 4.077769 2.599661 2.164418 3.472930 5.702304 5.702351 4.532869 5.976119 1.099253 6.349721 6.349694 2.263903 3.747217 6.122133 6.122133 6.889604 0.000000 4.233444 4.627765 5.063424 5.230877 5.483351 4.569486 3.206476 2.154485 2.782595 4.969470 5.732800 5.301855 5.148861 1.103608 6.434876 6.864094 3.394681 3.093319 5.319270 5.012981 6.160685 1.785636 0.000000 4.233441 5.063429 4.627742 5.483351 5.230848 4.569472 3.206470 2.154483 2.782597 5.732771 4.969495 5.301833 5.148865 1.103608 6.864105 6.434829 3.394674 2.542150 5.012980 5.319288 6.160684 1.785635 1.766928 0.000000 4.089734 2.858999 4.045972 2.154432 3.145298 3.511893 4.789452 5.465241 5.276710 3.041595 5.010854 3.687499 4.774088 6.893095 1.100985 3.506206 5.497021 6.148637 5.722665 5.158046 4.362674 7.258786 7.189759 7.599527 0.000000 4.304634 2.856103 4.550254 2.143440 3.554390 3.114148 4.103982 4.874486 5.046656 2.858427 5.696260 3.148797 5.292984 6.120659 1.100332 4.263247 4.596737 6.074865 6.275467 5.475067 5.222939 6.322538 6.310535 7.007188 1.778455 0.000000 4.603324 3.501000 4.234527 2.155084 2.877491 2.780101 4.153946 5.192367 5.481525 4.007542 5.199881 2.431602 5.694059 6.533609 1.099062 2.979866 4.568078 6.352373 6.522959 6.188355 5.508487 6.642009 6.998261 7.291851 1.784147 1.780646 0.000000 4.089865 4.045886 2.859249 3.145086 2.154446 3.511803 4.789469 5.465339 5.276864 5.010740 3.041996 3.687298 4.774279 6.893211 3.505785 1.100985 5.497011 5.637292 5.158358 5.722790 4.362834 7.258868 7.599625 7.189937 3.429476 4.601030 3.365197 0.000000 4.304441 4.550173 2.855852 3.554439 2.143416 3.114349 4.104163 4.874528 5.046540 5.696195 2.858039 3.149128 5.292686 6.120717 4.263371 1.100331 4.597021 5.260350 5.474733 6.275201 5.222596 6.322688 7.007235 6.310511 4.601453 5.251099 3.954901 1.778456 0.000000 4.603389 4.234696 3.501004 2.877642 2.155082 2.779923 4.153678 5.192147 5.481439 5.200128 4.007500 2.431303 5.694226 6.533320 2.980206 1.099062 4.567717 6.014714 6.188471 6.523131 5.508758 6.641654 7.291639 6.997925 3.366160 3.954944 2.374878 1.784159 1.780642 0.000000 C13H15O2(1-) 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 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:30CC3C3CCCC3C3C3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7829676 0.5991047 0.5795148 -19.16279 -19.15022 -10.27646 -10.26529 -10.22667 -10.22124 -10.22080 -10.20901 -10.20897 -10.19620 -10.19191 -10.19143 -10.18991 -10.16576 -10.14412 -1.02516 -1.01413 -0.89408 -0.78534 -0.76182 -0.72957 -0.70521 -0.67343 -0.65098 -0.61028 -0.59638 -0.56992 -0.50850 -0.49757 -0.46658 -0.45697 -0.43730 -0.43130 -0.41592 -0.40500 -0.40207 -0.39527 -0.39187 -0.38717 -0.38004 -0.37443 -0.37116 -0.36325 -0.35376 -0.34604 -0.34048 -0.33342 -0.30852 -0.30152 -0.28400 -0.25812 -0.23540 -0.22247 -0.19721 -0.11317 0.02511 0.03830 0.08063 0.09136 0.11379 0.11742 0.13475 0.14175 0.14254 0.16321 0.16624 0.16871 0.17679 0.18329 0.18681 0.20297 0.20998 0.22279 0.23614 0.24209 0.25353 0.26077 0.26426 0.27961 0.28745 0.30988 0.32193 0.33213 0.34568 0.35626 0.36592 0.39819 0.40761 0.42552 0.44756 0.46058 0.46456 0.47401 0.48021 0.49108 0.49677 0.51443 0.52629 0.54308 0.54711 0.56233 0.58326 0.60270 0.60680 0.61743 0.62325 0.64366 0.65903 0.66793 0.67290 0.67916 0.68557 0.68620 0.69289 0.69952 0.70129 0.70445 0.70802 0.71085 0.71488 0.72369 0.72657 0.73320 0.73615 0.74295 0.74515 0.75414 0.75688 0.76277 0.76665 0.77013 0.77214 0.79030 0.79337 0.80501 0.81530 0.82768 0.83578 0.85568 0.87634 0.89101 0.89836 0.90345 0.92509 0.95100 0.96231 1.00444 1.01428 1.01922 1.05284 1.06533 1.10081 1.12246 1.15294 1.16473 1.19165 1.19814 1.21888 1.23449 1.24011 1.28466 1.29790 1.34349 1.36592 1.40696 1.43861 1.46568 1.47682 1.49606 1.51494 1.52539 1.54340 1.56158 1.56969 1.57962 1.58503 1.59406 1.59868 1.62343 1.63270 1.64979 1.66909 1.68061 1.72264 1.73220 1.74436 1.74581 1.76718 1.78778 1.79443 1.81198 1.82057 1.82535 1.83484 1.83602 1.84563 1.85081 1.85968 1.87138 1.88371 1.89603 1.89817 1.91063 1.91278 1.91996 1.93670 1.94354 1.95763 1.97055 1.98023 1.99103 2.00977 2.01308 2.02373 2.03924 2.05254 2.07886 2.08714 2.09930 2.11502 2.12199 2.14141 2.15440 2.16589 2.17785 2.20646 2.22822 2.25490 2.27647 2.28785 2.32233 2.35480 2.36790 2.38153 2.38767 2.40184 2.41130 2.44733 2.45694 2.46523 2.48764 2.50245 2.52208 2.52843 2.56676 2.59933 2.60819 2.62199 2.63166 2.67155 2.67175 2.69651 2.71864 2.74800 2.77134 2.77833 2.78147 2.80026 2.82253 2.83059 2.84197 2.87251 2.91315 2.92141 2.92698 2.93575 2.97154 2.97759 2.99187 2.99771 3.01056 3.02104 3.03250 3.04696 3.05288 3.07863 3.10441 3.19411 3.22779 3.28229 3.37374 3.44632 3.51863 3.69293 3.73063 1-A. -6.1023 -3.8360 -0.8512 7.2580 -100.6199 -99.4763 -113.3608 0.6074 -2.4054 -0.3177 3.8658 5.0094 -8.8751 0.6074 -2.4054 -0.3177 -44.8671 -3.4057 -1.6691 -16.2850 -4.6848 -7.0616 -2.6829 -21.3075 -0.2263 -3.3178 -1779.4634 -1106.4427 -980.1321 -9.9965 -17.7018 6.9799 0.7626 -1.6968 0.4269 -474.5537 -434.6833 -359.4977 -7.8308 -4.0834 9.6323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:30CC3C3CCCC3C3C3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.524549 0.000000 1.524799 2.399227 0.000000 2.449647 1.485128 2.427016 0.000000 2.449698 2.427785 1.485116 1.536619 0.000000 2.905674 2.554026 2.555692 1.543150 1.542161 0.000000 3.100690 3.104860 3.110631 2.695613 2.696502 1.456878 0.000000 2.588804 3.045796 3.060787 3.290547 3.296522 2.524047 1.395623 0.000000 1.514679 2.452755 2.454962 3.220596 3.219899 3.042302 2.487471 1.395276 0.000000 2.453693 1.219860 3.558853 2.398128 3.593560 3.576789 4.013309 3.845045 3.209222 0.000000 2.454284 3.557142 1.219602 3.590823 2.397240 3.581404 4.027433 3.874581 3.217460 4.656346 0.000000 3.969499 3.454769 3.454396 2.162319 2.159786 1.097205 2.139791 3.439363 4.119481 4.366578 4.367820 0.000000 1.514696 2.530046 2.530857 3.711369 3.712558 4.398225 4.577064 3.847457 2.508231 2.950320 2.949557 5.438180 0.000000 3.925628 4.423305 4.475736 4.744658 4.772913 3.868490 2.484376 1.513421 2.476338 5.028290 5.125349 4.618527 4.952635 0.000000 3.815078 2.553181 3.770989 1.500725 2.681673 2.641957 3.885762 4.656684 4.657450 2.919038 4.841759 2.682022 4.866188 6.030351 0.000000 3.815146 3.772787 2.551972 2.681620 1.500795 2.640928 3.887293 4.665720 4.656559 4.847948 2.914140 2.677952 4.868012 6.077052 3.214166 0.000000 4.190838 4.112101 4.126772 3.552321 3.559698 2.175197 1.093261 2.151989 3.449581 4.929082 4.958904 2.372137 5.656492 2.650828 4.517508 4.529923 0.000000 2.217565 3.264411 3.277941 4.244154 4.249264 4.133407 3.449654 2.150807 1.095197 3.776540 3.804421 5.203707 2.580791 2.634482 5.642545 5.650692 4.302577 0.000000 2.154713 3.478538 2.800160 4.516005 4.203671 4.947363 4.966498 4.097146 2.752939 4.011711 2.796618 5.998569 1.100214 5.034405 5.775199 5.258866 6.008683 2.562684 0.000000 2.153085 2.785376 3.477850 4.190254 4.510057 4.941454 4.965139 4.096257 2.761322 2.775905 4.014500 5.991875 1.100207 5.012300 5.240376 5.768961 6.003213 2.568454 1.791653 0.000000 2.177240 2.802658 2.792433 3.836502 3.833592 4.780903 5.248482 4.729816 3.474755 3.123859 3.100454 5.726345 1.101491 5.948830 4.756987 4.751920 6.341671 3.671877 1.782515 1.782948 0.000000 4.733925 5.161701 5.019395 5.205184 5.111803 4.062724 2.612898 2.174468 3.379233 5.847895 5.610613 4.599255 5.879994 1.101471 6.418769 6.260108 2.340862 3.660996 5.934497 6.035694 6.831352 0.000000 4.367812 4.614254 5.172939 5.071350 5.402640 4.380705 3.055508 2.175191 2.965567 4.965344 5.945840 5.097518 5.303890 1.104216 6.220290 6.778882 3.148842 2.992183 5.513567 5.143887 6.304442 1.776343 0.000000 4.148302 4.946908 4.712987 5.438200 5.300577 4.647197 3.352789 2.176465 2.649388 5.553893 5.152153 5.476183 4.914127 1.102056 6.814987 6.584501 3.621280 2.406709 4.771535 4.961212 5.971729 1.779354 1.772757 0.000000 4.067157 2.847230 4.023217 2.166921 3.144034 3.532672 4.802167 5.418391 5.170184 3.028146 4.980352 3.658987 4.826256 6.843125 1.102782 3.474124 5.528649 6.078573 5.773458 5.208537 4.475042 7.322766 7.037070 7.537542 0.000000 4.280401 2.838274 4.545726 2.144440 3.560472 3.136505 4.110869 4.832054 4.923783 2.824642 5.694774 3.156828 5.305432 6.059538 1.101491 4.255660 4.629962 5.844578 6.281299 5.469357 5.291793 6.462456 6.056171 6.919438 1.775728 0.000000 4.582592 3.491937 4.233272 2.162728 2.889809 2.777031 4.116256 5.130084 5.333666 3.991423 5.198149 2.384362 5.732920 6.468719 1.100015 2.982245 4.558635 6.380564 6.556463 6.208308 5.619287 6.687889 6.738689 7.303003 1.783561 1.778738 0.000000 4.067565 4.025398 2.845244 3.142239 2.166849 3.531059 4.803283 5.426855 5.169882 4.989473 3.018638 3.654558 4.828843 6.886853 3.471194 1.102745 5.539026 6.087307 5.230847 5.765897 4.469870 7.177508 7.559746 7.320066 3.373589 4.569344 3.351451 0.000000 4.279008 4.546306 2.836455 3.560783 2.144242 3.136648 4.114708 4.846724 4.921685 5.698756 2.821336 3.153893 5.305809 6.136049 4.256465 1.101502 4.651991 5.856376 5.486950 6.277451 5.281580 6.203934 6.968819 6.544380 4.572233 5.258216 3.967938 1.775645 0.000000 4.583134 4.235851 3.491145 2.890941 2.162807 2.775426 4.115862 5.135062 5.332687 5.204983 3.987331 2.379568 5.735041 6.499651 2.984542 1.100010 4.565797 6.385558 6.225457 6.548709 5.617656 6.573072 7.126993 7.142498 3.357745 3.968263 2.392725 1.783664 1.779003 0.000000 C13H15O2(1-) 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 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:30CC3C3CCCC3C3C3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7729375 0.6046126 0.5806221 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 1 -2.40083526e+00 -1.50921005e+00 -3.34878358e-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 6 6 6 6 6 6 6 6 6 8 8 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002916221 -0.003000922 -0.001447256 0.005331626 0.002649689 -0.009309487 0.002019308 0.006050519 0.021334997 -0.000285106 -0.000069130 0.000145339 0.003326648 0.002711771 -0.001330299 0.010723756 -0.004341023 0.000705762 -0.017266754 -0.027333976 0.005529557 0.004738222 0.061804586 -0.005096440 -0.005543236 -0.037265261 -0.004494427 -0.003607801 0.000933990 0.009136968 -0.000901878 0.003318054 -0.020766656 -0.000766285 -0.001093217 0.000711852 -0.001091670 -0.002146328 0.001692073 0.001667104 -0.002754982 -0.001520859 0.000572332 0.000652025 -0.001154907 0.000208278 0.000606177 0.001182739 -0.001254525 -0.002543111 0.003398311 0.007209217 0.004028729 0.004549901 0.000133524 -0.000083060 -0.000479668 0.000882473 -0.000877638 -0.000075619 -0.001519718 0.001877823 -0.000619829 0.001239127 -0.001991196 -0.001006387 -0.000659278 -0.000483752 -0.000952570 0.000873863 -0.000166668 -0.000306228 -0.001025416 0.000201314 0.000659419 -0.000146900 -0.000133197 0.000566330 -0.000568643 -0.000364797 0.000305241 -0.000800454 0.000138978 -0.000640310 0.000053972 0.000071809 -0.000423804 -0.000625565 -0.000397208 -0.000293743 0.061804586 0.009353403 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -653.732959798595 -653.732961917629 -0.000002119033 -653.732961944004 -0.000000026375 -653.732961952490 -0.000000008486 -653.732961954119 -0.000000001629 -653.732961954314 -0.000000000196 -653.732961954323 -0.000000000008 -653.732961954327 -0.000000000004 -653.732961954 8 6.470177168092e+02 -3.612084740794e+03 1.273913434388e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294778490 LenY= 4294688049 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT19271.600S 2022-11-20T15:04:03.000 Mulliken charges: 1 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 C C C C C C C C C O O H C C C C H H H H H H H H H H H H H H -0.415585 0.267588 0.244033 -0.295044 -0.279423 -0.017679 -0.108567 -0.199908 -0.207784 -0.253867 -0.276044 0.034056 0.055910 -0.009810 0.060666 0.061346 -0.033736 -0.025322 0.028789 0.021312 0.010628 0.019211 0.037355 0.037070 0.040191 0.047580 0.034465 0.040939 0.047844 0.033784 -1.00000 -19.15065 -19.14996 -10.26752 -10.26695 -10.22197 -10.21390 -10.21371 -10.20562 -10.20549 -10.20268 -10.19713 -10.19318 -10.18717 -10.16024 -10.14889 -1.01105 -1.00506 -0.88281 -0.79153 -0.76060 -0.72406 -0.70003 -0.67531 -0.65183 -0.61257 -0.59462 -0.57071 -0.50028 -0.49762 -0.46919 -0.46004 -0.43387 -0.42532 -0.41004 -0.40632 -0.39935 -0.39620 -0.39012 -0.38356 -0.38045 -0.37072 -0.36980 -0.35947 -0.34723 -0.34511 -0.34087 -0.32791 -0.31476 -0.29485 -0.29408 -0.25434 -0.23991 -0.22665 -0.19500 -0.10664 0.02977 0.04216 0.09115 0.09374 0.11395 0.11635 0.13208 0.14443 0.14785 0.16192 0.16529 0.16828 0.17956 0.18144 0.18312 0.19849 0.21473 0.21536 0.23806 0.23997 0.24665 0.26748 0.27575 0.27820 0.30044 0.30838 0.32256 0.33663 0.34497 0.36695 0.36955 0.38799 0.40605 0.43208 0.43540 0.46276 0.46730 0.47866 0.48275 0.48952 0.51030 0.52593 0.53481 0.53952 0.54283 0.56942 0.57681 0.58945 0.61069 0.61816 0.63166 0.63962 0.67069 0.67366 0.67613 0.68203 0.68511 0.68961 0.69422 0.70035 0.70210 0.70892 0.71267 0.71559 0.71698 0.71947 0.72579 0.73364 0.73792 0.74188 0.74743 0.75101 0.75991 0.76668 0.76993 0.77547 0.77871 0.78256 0.79108 0.80998 0.81106 0.81643 0.85635 0.86541 0.88160 0.88572 0.89368 0.90020 0.92555 0.94458 0.97755 0.98277 1.02343 1.02944 1.04946 1.07561 1.09152 1.13655 1.15174 1.18266 1.19253 1.20191 1.23694 1.25616 1.27816 1.28556 1.31939 1.32384 1.37743 1.41644 1.44980 1.45103 1.46538 1.49684 1.51981 1.54180 1.56077 1.57428 1.57719 1.58567 1.58750 1.59463 1.60143 1.61585 1.62633 1.65380 1.66131 1.67432 1.69114 1.73331 1.73955 1.75939 1.78185 1.79074 1.80664 1.81683 1.82489 1.82921 1.83414 1.84099 1.84504 1.85149 1.86018 1.87867 1.88267 1.90004 1.90325 1.90693 1.91182 1.92049 1.92882 1.94303 1.96875 1.97635 1.98343 1.99354 2.00140 2.00928 2.03535 2.04166 2.07248 2.08416 2.09414 2.11167 2.11787 2.13987 2.14875 2.16053 2.17148 2.18343 2.20328 2.21377 2.26137 2.27998 2.31733 2.33854 2.35269 2.35814 2.38156 2.38947 2.40946 2.42702 2.45068 2.45969 2.46621 2.48250 2.52056 2.53367 2.54636 2.56137 2.58711 2.60264 2.62267 2.63630 2.65849 2.66974 2.69117 2.71434 2.76120 2.76480 2.77532 2.78152 2.79579 2.81190 2.81995 2.86079 2.88896 2.90296 2.91010 2.92885 2.93550 2.95670 2.97938 2.98406 2.99998 3.00782 3.01338 3.02659 3.04986 3.06655 3.08001 3.10258 3.21451 3.21921 3.28634 3.42209 3.45522 3.51366 3.68149 3.72068 1-A. Mulliken charges: 1 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 C C C C C C C C C O O H C C C C H H H H H H H H H H H H H H -0.368121 0.260778 0.263026 -0.295801 -0.298303 -0.014940 -0.170860 -0.103284 -0.186961 -0.288863 -0.287633 0.028831 0.038685 -0.026026 0.059821 0.060313 -0.042073 -0.035633 0.031251 0.031577 0.023940 0.026506 0.045103 0.030764 0.034784 0.043588 0.030616 0.034612 0.043725 0.030577 -1.00000 -1.48450324e+00 -7.08751975e-01 6.28322722e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7732 -1.8015 0.1597 4.1843 -96.3457 -99.6998 -115.6557 4.4102 -0.0178 0.4731 7.5547 4.2006 -11.7553 4.4102 -0.0178 0.4731 -24.8676 6.5465 -1.4952 -11.3579 5.4408 1.6800 0.3063 -21.2239 2.2815 -1.6211 -1718.8761 -1125.9711 -995.4485 12.8362 3.3350 15.7571 3.5098 2.3186 -2.0881 -461.3064 -434.7732 -368.7296 -0.9186 -1.7245 12.2299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -653.732962 6.093E-9 9.351E-6 5.7396949,3.0029775,-8.7426724,3.2238379,-0.1965663,-0.2958584 C01 [X(C13H15O2)] -1.4975736 -0.6760331 0.1013893 -0.000002526 -0.000011815 0.000014671 0.000015309 0.000003534 -0.000019469 0.000001282 0.000019908 -0.000003851 -0.000013874 0.000014031 -0.000014067 -0.000006487 -0.000007258 0.000016897 -0.000000935 -0.000009784 -0.000002680 0.000016108 -0.000007419 -0.000018925 -0.000022943 0.000026502 0.000013344 -0.000002739 -0.000000854 0.000008208 0.000017118 -0.000009926 0.000010102 0.000000416 0.000004705 -0.000003605 -0.000005305 0.000001089 -0.000005921 -0.000000351 -0.000002158 0.000004510 0.000006734 -0.000006818 -0.000023720 0.000005482 -0.000015916 0.000012654 -0.000007138 -0.000004818 -0.000000720 -0.000007610 0.000001999 -0.000001389 0.000003007 -0.000005770 0.000003704 0.000001538 0.000003285 0.000007505 0.000002545 -0.000002423 0.000007232 -0.000000490 0.000000118 0.000012552 0.000001390 0.000000187 -0.000015683 0.000001575 -0.000001558 -0.000010237 0.000000177 -0.000003781 -0.000009960 0.000004012 -0.000003139 0.000008544 0.000003795 -0.000007847 -0.000000738 0.000000285 0.000001152 -0.000000409 -0.000002964 0.000006229 0.000009610 -0.000007433 0.000012564 0.000000214 0.000000020 0.000005983 0.000001626 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:30CC3C3CCCC3C3C3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-8-09 WTGUO Title Card Required ES64L-G16RevC.01 84 C1[X(C13H15O2)] RPBE1PBE def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/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 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:30CC3C3CCCC3C3C3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 12 12 12 12 12 12 12 12 12 16 16 1 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/wtguo/job_17667479/Gau-2305244.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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 13 13 13 14 14 14 15 15 15 16 16 16 2 3 9 13 4 10 5 11 5 6 15 6 16 7 12 8 17 9 14 18 19 20 21 22 23 24 25 26 27 28 29 30 1.5245 1.5248 1.5147 1.5147 1.4851 1.2199 1.4851 1.2196 1.5366 1.5432 1.5007 1.5422 1.5008 1.4569 1.0972 1.3956 1.0933 1.3953 1.5134 1.0952 1.1002 1.1002 1.1015 1.1015 1.1042 1.1021 1.1028 1.1015 1.1 1.1027 1.1015 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 9 1 1 4 1 1 5 2 2 2 5 6 3 3 3 4 6 4 4 5 5 7 6 6 8 7 7 9 1 1 8 1 1 1 19 19 20 8 8 8 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 9 13 9 13 13 4 10 10 5 11 11 5 6 15 15 15 4 6 16 16 16 7 12 7 12 12 8 17 17 9 14 14 8 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 103.7749 107.6135 112.7039 107.7417 112.7449 111.7815 108.9551 126.421 124.5978 108.9457 126.476 124.5376 106.9069 114.9867 117.5391 123.9843 120.4381 106.8585 115.1643 117.4459 123.9751 120.4209 127.9076 108.785 128.0632 108.6564 113.0622 124.4532 116.3475 119.1858 126.0689 117.2455 116.6607 125.6058 115.4151 118.9581 109.9646 109.8368 111.6815 109.023 108.1151 108.154 111.5503 111.4405 111.675 107.2875 107.7053 106.9328 111.7634 110.0447 111.5957 107.3335 108.1294 107.795 111.7548 110.0235 111.5974 107.328 108.1415 107.8179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 3 9 9 13 13 2 2 9 9 13 13 2 2 3 3 13 13 2 2 2 3 3 3 9 9 9 1 1 1 10 10 10 1 1 1 11 11 11 2 2 15 15 2 2 15 15 2 2 2 5 5 5 6 6 6 3 3 16 16 3 3 3 4 4 4 6 6 6 4 4 5 5 12 12 6 6 17 17 7 7 14 14 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 6 6 6 6 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 4 10 4 10 4 10 5 11 5 11 5 11 8 18 8 18 8 18 19 20 21 19 20 21 19 20 21 5 6 15 5 6 15 4 6 16 4 6 16 3 16 3 16 7 12 7 12 25 26 27 25 26 27 25 26 27 7 12 7 12 28 29 30 28 29 30 28 29 30 8 17 8 17 8 17 9 14 9 14 1 18 1 18 22 23 24 22 23 24 20.6602 -157.5425 -93.3573 88.4401 142.9423 -35.2604 -20.8168 156.9368 93.1088 -89.1376 -143.0717 34.6819 54.8871 -123.4202 -56.4509 125.2417 179.1472 0.8399 -179.2973 60.7217 -59.2695 -62.2147 177.8043 57.8131 59.3424 -60.6386 179.3702 -13.0095 51.3198 -157.8311 165.2336 -130.4372 20.412 13.3962 -51.0059 158.0203 -164.411 131.1869 -19.7869 -0.2376 -141.9548 141.732 0.0149 20.9069 163.0254 -129.0294 13.0891 58.3123 -60.8408 179.5354 -80.0228 160.8241 41.2003 -152.4914 88.3555 -31.2683 -20.7918 -162.9327 129.2517 -12.8892 -58.2774 60.8493 -179.5112 79.8007 -161.0726 -41.4331 152.3379 -88.5354 31.1042 -38.7963 139.855 39.5845 -141.7643 -179.6119 -0.9607 -1.2563 176.8606 -179.8719 -1.755 1.4894 179.742 -176.6373 1.6154 25.2307 -94.66 145.8158 -156.4724 83.6369 -35.8874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00095 0.00115 0.00224 0.00358 0.00464 0.00548 0.00773 0.01216 0.01527 0.01702 0.01736 0.01998 0.02283 0.02815 0.03214 0.03492 0.03651 0.04112 0.04189 0.04217 0.04286 0.04300 0.04371 0.05260 0.05516 0.05631 0.05990 0.06236 0.07389 0.07917 0.08653 0.10907 0.11156 0.11410 0.11671 0.11749 0.11780 0.11883 0.13472 0.13725 0.13929 0.14080 0.14187 0.14331 0.14558 0.14656 0.16042 0.16765 0.17549 0.18481 0.18892 0.20679 0.20989 0.21330 0.22182 0.26762 0.28692 0.28933 0.29131 0.32258 0.32436 0.33161 0.33401 0.33593 0.33946 0.34035 0.34232 0.34329 0.34408 0.34538 0.34580 0.34635 0.34797 0.34830 0.34841 0.34884 0.35375 0.35911 0.36502 0.41786 0.46789 0.81949 0.83469 Angle between quadratic step and forces= 75.80 degrees. 1 2 0.00078054 0.00000071 0.00000068 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.88098 2.88145 2.86233 2.86236 2.80648 2.30520 2.80646 2.30471 2.90379 2.91613 2.83596 2.91426 2.83609 2.75310 2.07342 2.63735 2.06596 2.63669 2.85995 2.06962 2.07910 2.07909 2.08152 2.08148 2.08667 2.08258 2.08396 2.08152 2.07873 2.08389 2.08154 2.07872 1.81121 1.87821 1.96705 1.88045 1.96777 1.95096 1.90163 2.20646 2.17464 1.90146 2.20742 2.17359 1.86588 2.00690 2.05144 2.16393 2.10204 1.86503 2.01000 2.04982 2.16377 2.10174 2.23241 1.89866 2.23512 1.89641 1.97331 2.17212 2.03065 2.08019 2.20032 2.04632 2.03611 2.19223 2.01437 2.07621 1.91925 1.91701 1.94921 1.90281 1.88696 1.88764 1.94692 1.94500 1.94910 1.87252 1.87981 1.86633 1.95064 1.92064 1.94771 1.87332 1.88721 1.88138 1.95049 1.92027 1.94774 1.87323 1.88742 1.88178 0.36059 -2.74964 -1.62939 1.54357 2.49481 -0.61541 -0.36332 2.73906 1.62506 -1.55574 -2.49707 0.60531 0.95796 -2.15409 -0.98525 2.18588 3.12671 0.01466 -3.12933 1.05979 -1.03445 -1.08585 3.10327 1.00903 1.03572 -1.05834 3.13060 -0.22706 0.89570 -2.75467 2.88387 -2.27656 0.35626 0.23381 -0.89022 2.75798 -2.86951 2.28964 -0.34535 -0.00415 -2.47758 2.47369 0.00026 0.36489 2.84533 -2.25199 0.22845 1.01774 -1.06187 3.13348 -1.39666 2.80691 0.71908 -2.66148 1.54209 -0.54574 -0.36289 -2.84371 2.25587 -0.22496 -1.01713 1.06202 -3.13306 1.39278 -2.81125 -0.72314 2.65880 -1.54523 0.54287 -0.67712 2.44093 0.69088 -2.47425 -3.13482 -0.01677 -0.02193 3.08680 -3.13936 -0.03063 0.02599 3.13709 -3.08290 0.02819 0.44036 -1.65213 2.54497 -2.73096 1.45974 -0.62635 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00006 0.00000 0.00000 0.00002 0.00009 -0.00001 -0.00011 0.00010 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00009 -0.00020 0.00003 0.00007 -0.00004 0.00005 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00001 0.00009 -0.00016 0.00009 0.00012 -0.00014 -0.00002 -0.00009 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00006 0.00004 0.00004 -0.00000 -0.00003 -0.00007 0.00010 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00008 -0.00003 -0.00009 -0.00002 0.00008 -0.00004 -0.00000 -0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00000 0.00005 -0.00034 -0.00066 -0.00038 -0.00070 -0.00032 -0.00064 0.00024 0.00037 0.00009 0.00021 0.00017 0.00030 0.00008 0.00034 0.00004 0.00030 0.00001 0.00027 -0.00025 -0.00024 -0.00021 -0.00014 -0.00013 -0.00010 -0.00004 -0.00003 -0.00001 0.00031 0.00032 -0.00014 0.00062 0.00063 0.00018 -0.00007 -0.00013 -0.00004 -0.00020 -0.00025 -0.00016 -0.00015 -0.00018 0.00032 0.00029 -0.00017 -0.00017 0.00023 0.00022 -0.00119 -0.00123 -0.00127 -0.00171 -0.00174 -0.00179 -0.00167 -0.00171 -0.00175 0.00015 0.00002 0.00005 -0.00008 -0.00154 -0.00157 -0.00154 -0.00152 -0.00155 -0.00152 -0.00141 -0.00144 -0.00141 0.00014 -0.00043 0.00005 -0.00051 0.00017 -0.00040 -0.00015 0.00012 0.00044 0.00070 0.00005 -0.00022 -0.00021 -0.00049 -0.00226 -0.00240 -0.00228 -0.00202 -0.00216 -0.00204 -0.00008 0.00002 -0.00006 0.00000 0.00000 0.00002 0.00009 -0.00001 -0.00011 0.00010 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00009 -0.00020 0.00003 0.00007 -0.00004 0.00005 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00001 0.00009 -0.00016 0.00009 0.00012 -0.00014 -0.00002 -0.00009 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00006 0.00004 0.00004 -0.00000 -0.00003 -0.00007 0.00010 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00008 -0.00003 -0.00009 -0.00002 0.00008 -0.00004 -0.00000 -0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00000 -0.00000 0.00005 -0.00034 -0.00066 -0.00038 -0.00070 -0.00032 -0.00064 0.00024 0.00037 0.00009 0.00021 0.00017 0.00030 0.00008 0.00034 0.00004 0.00030 0.00001 0.00027 -0.00025 -0.00024 -0.00021 -0.00014 -0.00013 -0.00010 -0.00004 -0.00003 -0.00001 0.00031 0.00032 -0.00014 0.00062 0.00063 0.00018 -0.00007 -0.00013 -0.00004 -0.00020 -0.00025 -0.00016 -0.00015 -0.00018 0.00032 0.00029 -0.00017 -0.00017 0.00023 0.00022 -0.00119 -0.00123 -0.00127 -0.00171 -0.00174 -0.00179 -0.00167 -0.00171 -0.00175 0.00015 0.00002 0.00005 -0.00008 -0.00154 -0.00157 -0.00154 -0.00152 -0.00155 -0.00152 -0.00141 -0.00144 -0.00141 0.00014 -0.00043 0.00005 -0.00051 0.00017 -0.00040 -0.00015 0.00012 0.00044 0.00070 0.00005 -0.00022 -0.00021 -0.00049 -0.00226 -0.00240 -0.00228 -0.00202 -0.00216 -0.00204 2.88090 2.88147 2.86227 2.86236 2.80649 2.30523 2.80655 2.30470 2.90368 2.91623 2.83597 2.91424 2.83611 2.75313 2.07342 2.63734 2.06595 2.63667 2.86000 2.06962 2.07911 2.07909 2.08152 2.08146 2.08667 2.08259 2.08395 2.08151 2.07872 2.08389 2.08153 2.07871 1.81130 1.87801 1.96708 1.88052 1.96773 1.95100 1.90162 2.20646 2.17466 1.90144 2.20744 2.17360 1.86597 2.00673 2.05154 2.16406 2.10190 1.86502 2.00991 2.04983 2.16380 2.10177 2.23237 1.89864 2.23516 1.89640 1.97335 2.17213 2.03059 2.08023 2.20036 2.04632 2.03608 2.19216 2.01447 2.07618 1.91926 1.91700 1.94920 1.90280 1.88699 1.88764 1.94697 1.94501 1.94908 1.87260 1.87978 1.86624 1.95062 1.92072 1.94768 1.87332 1.88718 1.88139 1.95048 1.92022 1.94775 1.87323 1.88742 1.88183 0.36024 -2.75030 -1.62977 1.54287 2.49450 -0.61605 -0.36308 2.73943 1.62515 -1.55553 -2.49690 0.60561 0.95804 -2.15375 -0.98522 2.18618 3.12672 0.01493 -3.12958 1.05956 -1.03466 -1.08599 3.10314 1.00893 1.03568 -1.05838 3.13059 -0.22675 0.89602 -2.75481 2.88449 -2.27593 0.35643 0.23373 -0.89035 2.75794 -2.86971 2.28939 -0.34551 -0.00430 -2.47776 2.47401 0.00055 0.36473 2.84516 -2.25176 0.22867 1.01655 -1.06310 3.13221 -1.39837 2.80517 0.71729 -2.66315 1.54039 -0.54748 -0.36273 -2.84369 2.25592 -0.22504 -1.01867 1.06045 -3.13460 1.39127 -2.81280 -0.72466 2.65739 -1.54668 0.54146 -0.67698 2.44050 0.69093 -2.47477 -3.13465 -0.01716 -0.02207 3.08692 -3.13892 -0.02993 0.02605 3.13687 -3.08311 0.02771 0.43810 -1.65453 2.54268 -2.73298 1.45758 -0.62839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004108 0.000781 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.805235e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 285 A 285 480 300 55 55 1037.4615007243 30 30 30 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) -0.0336915198 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.524549 0.000000 1.524799 2.399227 0.000000 2.449647 1.485128 2.427016 0.000000 2.449698 2.427785 1.485116 1.536619 0.000000 2.905674 2.554026 2.555692 1.543150 1.542161 0.000000 3.100690 3.104860 3.110631 2.695613 2.696502 1.456878 0.000000 2.588804 3.045796 3.060787 3.290547 3.296522 2.524047 1.395623 0.000000 1.514679 2.452755 2.454962 3.220596 3.219899 3.042302 2.487471 1.395276 0.000000 2.453693 1.219860 3.558853 2.398128 3.593560 3.576789 4.013309 3.845045 3.209222 0.000000 2.454284 3.557142 1.219602 3.590823 2.397240 3.581404 4.027433 3.874581 3.217460 4.656346 0.000000 3.969499 3.454769 3.454396 2.162319 2.159786 1.097205 2.139791 3.439363 4.119481 4.366578 4.367820 0.000000 1.514696 2.530046 2.530857 3.711369 3.712558 4.398225 4.577064 3.847457 2.508231 2.950320 2.949557 5.438180 0.000000 3.925628 4.423305 4.475736 4.744658 4.772913 3.868490 2.484376 1.513421 2.476338 5.028290 5.125349 4.618527 4.952635 0.000000 3.815078 2.553181 3.770989 1.500725 2.681673 2.641957 3.885762 4.656684 4.657450 2.919038 4.841759 2.682022 4.866188 6.030351 0.000000 3.815146 3.772787 2.551972 2.681620 1.500795 2.640928 3.887293 4.665720 4.656559 4.847948 2.914140 2.677952 4.868012 6.077052 3.214166 0.000000 4.190838 4.112101 4.126772 3.552321 3.559698 2.175197 1.093261 2.151989 3.449581 4.929082 4.958904 2.372137 5.656492 2.650828 4.517508 4.529923 0.000000 2.217565 3.264411 3.277941 4.244154 4.249264 4.133407 3.449654 2.150807 1.095197 3.776540 3.804421 5.203707 2.580791 2.634482 5.642545 5.650692 4.302577 0.000000 2.154713 3.478538 2.800160 4.516005 4.203671 4.947363 4.966498 4.097146 2.752939 4.011711 2.796618 5.998569 1.100214 5.034405 5.775199 5.258866 6.008683 2.562684 0.000000 2.153085 2.785376 3.477850 4.190254 4.510057 4.941454 4.965139 4.096257 2.761322 2.775905 4.014500 5.991875 1.100207 5.012300 5.240376 5.768961 6.003213 2.568454 1.791653 0.000000 2.177240 2.802658 2.792433 3.836502 3.833592 4.780903 5.248482 4.729816 3.474755 3.123859 3.100454 5.726345 1.101491 5.948830 4.756987 4.751920 6.341671 3.671877 1.782515 1.782948 0.000000 4.733925 5.161701 5.019395 5.205184 5.111803 4.062724 2.612898 2.174468 3.379233 5.847895 5.610613 4.599255 5.879994 1.101471 6.418769 6.260108 2.340862 3.660996 5.934497 6.035694 6.831352 0.000000 4.367812 4.614254 5.172939 5.071350 5.402640 4.380705 3.055508 2.175191 2.965567 4.965344 5.945840 5.097518 5.303890 1.104216 6.220290 6.778882 3.148842 2.992183 5.513567 5.143887 6.304442 1.776343 0.000000 4.148302 4.946908 4.712987 5.438200 5.300577 4.647197 3.352789 2.176465 2.649388 5.553893 5.152153 5.476183 4.914127 1.102056 6.814987 6.584501 3.621280 2.406709 4.771535 4.961212 5.971729 1.779354 1.772757 0.000000 4.067157 2.847230 4.023217 2.166921 3.144034 3.532672 4.802167 5.418391 5.170184 3.028146 4.980352 3.658987 4.826256 6.843125 1.102782 3.474124 5.528649 6.078573 5.773458 5.208537 4.475042 7.322766 7.037070 7.537542 0.000000 4.280401 2.838274 4.545726 2.144440 3.560472 3.136505 4.110869 4.832054 4.923783 2.824642 5.694774 3.156828 5.305432 6.059538 1.101491 4.255660 4.629962 5.844578 6.281299 5.469357 5.291793 6.462456 6.056171 6.919438 1.775728 0.000000 4.582592 3.491937 4.233272 2.162728 2.889809 2.777031 4.116256 5.130084 5.333666 3.991423 5.198149 2.384362 5.732920 6.468719 1.100015 2.982245 4.558635 6.380564 6.556463 6.208308 5.619287 6.687889 6.738689 7.303003 1.783561 1.778738 0.000000 4.067565 4.025398 2.845244 3.142239 2.166849 3.531059 4.803283 5.426855 5.169882 4.989473 3.018638 3.654558 4.828843 6.886853 3.471194 1.102745 5.539026 6.087307 5.230847 5.765897 4.469870 7.177508 7.559746 7.320066 3.373589 4.569344 3.351451 0.000000 4.279008 4.546306 2.836455 3.560783 2.144242 3.136648 4.114708 4.846724 4.921685 5.698756 2.821336 3.153893 5.305809 6.136049 4.256465 1.101502 4.651991 5.856376 5.486950 6.277451 5.281580 6.203934 6.968819 6.544380 4.572233 5.258216 3.967938 1.775645 0.000000 4.583134 4.235851 3.491145 2.890941 2.162807 2.775426 4.115862 5.135062 5.332687 5.204983 3.987331 2.379568 5.735041 6.499651 2.984542 1.100010 4.565797 6.385558 6.225457 6.548709 5.617656 6.573072 7.126993 7.142498 3.357745 3.968263 2.392725 1.783664 1.779003 0.000000 C13H15O2(1-) 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 0 188.13789999999995 AuxInfo=1/0/N:14,13,15,16,7,9,8,6,2,3,1,4,5,10,11/E:(3,4)(9,10)(12,13)(14,15)/CRV:5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:30CC3C3CCCC3C3C3O1O1HCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4s5;s6;s7;s1s8;s2;s3;s6;s1;s8;s4;s5;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7729375 0.6046126 0.5806221 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -653.732961954325 -653.732961954 1 6.470177147328e+02 -3.612084738771e+03 1.273913434442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294778490 LenY= 4294688049 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 9039 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=848644152. 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= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.36D-14 1.08D-09 XBig12= 1.62D+02 7.45D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.36D-14 1.08D-09 XBig12= 2.82D+01 8.44D-01. 90 vectors produced by pass 2 Test12= 1.36D-14 1.08D-09 XBig12= 2.72D-01 5.04D-02. 90 vectors produced by pass 3 Test12= 1.36D-14 1.08D-09 XBig12= 9.40D-04 2.61D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.08D-09 XBig12= 2.09D-06 1.86D-04. 72 vectors produced by pass 5 Test12= 1.36D-14 1.08D-09 XBig12= 2.65D-09 5.60D-06. 29 vectors produced by pass 6 Test12= 1.36D-14 1.08D-09 XBig12= 3.41D-12 1.79D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.08D-09 XBig12= 3.82D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 554 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.868 4.688 208.129 -0.496 1.322 164.409 224.480 2.035 236.913 -0.273 1.170 203.901 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT2538.900S 2022-11-20T15:06:44.000 -19.15065 -19.14996 -10.26752 -10.26695 -10.22197 -10.21390 -10.21371 -10.20562 -10.20549 -10.20268 -10.19713 -10.19318 -10.18717 -10.16024 -10.14889 -1.01105 -1.00506 -0.88281 -0.79153 -0.76060 -0.72406 -0.70003 -0.67531 -0.65183 -0.61257 -0.59462 -0.57071 -0.50028 -0.49762 -0.46919 -0.46004 -0.43387 -0.42532 -0.41004 -0.40632 -0.39935 -0.39620 -0.39012 -0.38356 -0.38045 -0.37072 -0.36980 -0.35947 -0.34723 -0.34511 -0.34087 -0.32791 -0.31476 -0.29485 -0.29408 -0.25434 -0.23991 -0.22665 -0.19500 -0.10664 0.02977 0.04216 0.09115 0.09374 0.11395 0.11635 0.13208 0.14443 0.14785 0.16192 0.16529 0.16828 0.17956 0.18144 0.18312 0.19849 0.21473 0.21536 0.23806 0.23997 0.24665 0.26748 0.27575 0.27820 0.30044 0.30838 0.32256 0.33663 0.34497 0.36695 0.36955 0.38799 0.40605 0.43208 0.43540 0.46276 0.46730 0.47866 0.48275 0.48952 0.51030 0.52593 0.53481 0.53952 0.54283 0.56942 0.57681 0.58945 0.61069 0.61816 0.63166 0.63963 0.67069 0.67366 0.67613 0.68203 0.68511 0.68961 0.69422 0.70035 0.70210 0.70892 0.71267 0.71559 0.71698 0.71947 0.72579 0.73364 0.73792 0.74188 0.74743 0.75101 0.75991 0.76668 0.76993 0.77547 0.77871 0.78256 0.79108 0.80998 0.81106 0.81643 0.85635 0.86541 0.88160 0.88572 0.89368 0.90020 0.92555 0.94458 0.97755 0.98277 1.02343 1.02944 1.04946 1.07561 1.09152 1.13655 1.15174 1.18266 1.19253 1.20191 1.23694 1.25616 1.27816 1.28556 1.31939 1.32384 1.37743 1.41644 1.44980 1.45103 1.46538 1.49684 1.51981 1.54180 1.56077 1.57428 1.57719 1.58567 1.58750 1.59463 1.60143 1.61585 1.62633 1.65380 1.66131 1.67432 1.69114 1.73331 1.73955 1.75939 1.78185 1.79074 1.80664 1.81683 1.82489 1.82921 1.83414 1.84099 1.84504 1.85149 1.86018 1.87867 1.88267 1.90004 1.90325 1.90693 1.91182 1.92049 1.92882 1.94303 1.96875 1.97635 1.98343 1.99354 2.00140 2.00928 2.03535 2.04166 2.07248 2.08416 2.09414 2.11167 2.11787 2.13987 2.14875 2.16053 2.17148 2.18343 2.20328 2.21377 2.26137 2.27998 2.31733 2.33854 2.35269 2.35814 2.38156 2.38947 2.40946 2.42702 2.45068 2.45969 2.46621 2.48250 2.52056 2.53367 2.54636 2.56137 2.58711 2.60264 2.62267 2.63630 2.65849 2.66974 2.69117 2.71434 2.76120 2.76480 2.77532 2.78152 2.79579 2.81190 2.81995 2.86079 2.88896 2.90296 2.91010 2.92885 2.93550 2.95670 2.97938 2.98406 2.99998 3.00782 3.01338 3.02659 3.04986 3.06655 3.08001 3.10258 3.21451 3.21921 3.28634 3.42209 3.45522 3.51366 3.68149 3.72068 1-A. Mulliken charges: 1 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 C C C C C C C C C O O H C C C C H H H H H H H H H H H H H H -0.368121 0.260777 0.263026 -0.295801 -0.298302 -0.014940 -0.170859 -0.103284 -0.186961 -0.288863 -0.287633 0.028831 0.038685 -0.026026 0.059821 0.060313 -0.042074 -0.035633 0.031251 0.031577 0.023940 0.026506 0.045103 0.030764 0.034784 0.043588 0.030616 0.034612 0.043725 0.030577 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 15 16 C C C C C C C C C O O C C C C -0.368121 0.260777 0.263026 -0.295801 -0.298302 0.013891 -0.212933 -0.103284 -0.222594 -0.288863 -0.287633 0.125454 0.076346 0.168808 0.169227 -1.00000 -1.48450264e+00 -7.08753443e-01 6.28341913e-02 2.14868026e+02 4.68849990e+00 2.08129129e+02 -4.96006823e-01 1.32232591e+00 1.64409247e+02 -20.7836 -5.6309 -0.0007 -0.0003 0.0005 33.4716 74.6837 96.0369 100.7444 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.6642 95.9975 100.5729 121.1537 140.2245 149.3956 204.4570 208.9750 215.3190 231.6013 242.8450 264.1282 278.3126 296.0704 306.5066 341.0534 425.5065 448.0450 466.8162 485.7470 509.9693 540.3110 545.8233 587.3289 612.0130 640.8412 725.3540 729.3130 774.6058 800.7881 839.4572 855.6874 882.9727 927.8081 979.5448 981.8742 1006.9261 1014.0083 1033.1975 1048.0182 1072.6232 1086.3543 1138.1420 1148.3675 1169.2776 1181.0822 1207.0869 1223.5198 1279.7536 1315.7439 1351.4420 1356.0582 1366.3743 1372.8840 1385.1388 1408.8712 1431.5572 1434.2282 1437.0245 1445.8128 1448.3114 1449.4906 1450.0302 1452.0318 1463.2741 1535.4092 1582.1314 1782.2968 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