Gaussian 16 GINC-EXP-13-45 KEVINKWY TitleCard Required ES64L-G16RevC.01 1-Nov-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 55 55 290 (5D, 7F) def2SVP 87 87 C1[X(C13H16O2)] C1[X(C13H16O2)] RPBE1PBE def2SVP FOpt #p opt freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 188.13789999999995 0 1 AuxInfo=1/0/N:17,18,15,16,6,7,3,8,2,1,9,5,4,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CC3CCCC3C3CC3HO1O1HHCCCCHHHHHHHHHHHHH/rB:s1;s2;s1;s1s4;s5;s6;s3s7;s4s8;s8;s2;s9;s1;s3;s5;s4;s7;s3;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=14a.log nprocshared=16 mem=32GB chk=14a.chk #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 31 12 12 12 12 12 12 12 12 12 1 16 16 1 1 12 12 12 12 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 1.0078250 15.9949146 15.9949146 1.0078250 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 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 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 -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 R33 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 15 15 15 16 16 16 17 17 17 18 18 18 2 4 5 13 3 11 8 14 18 5 9 16 6 15 7 19 8 17 9 10 12 20 21 22 23 24 25 26 27 28 29 30 31 1.4697 1.5171 1.515 1.0931 1.5277 1.2144 1.5337 1.1188 1.5354 1.5184 1.4681 1.5234 1.49 1.5223 1.3427 1.1011 1.5082 1.506 1.5192 1.1138 1.2123 1.1136 1.1136 1.111 1.1134 1.1137 1.1115 1.1127 1.1134 1.1135 1.1133 1.1142 1.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 2 2 2 4 5 1 1 3 2 2 2 8 8 14 1 1 5 5 9 1 1 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 5 5 5 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 3 3 3 29 29 30 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 13 13 13 3 11 11 8 14 18 14 18 18 9 16 9 16 16 6 15 6 15 15 7 19 19 8 17 17 7 9 10 9 10 10 8 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.6966 111.9612 116.1709 120.0285 121.0877 122.3553 118.7407 118.8701 108.8409 108.0355 110.6663 108.3028 112.8223 108.0345 119.5843 116.3795 114.2066 119.622 115.7461 120.1281 116.9172 115.9255 119.4176 114.1169 122.484 117.6473 119.8625 119.4798 122.8946 117.564 108.3855 108.23 112.0102 107.1227 111.162 109.7633 114.8685 123.7363 121.3928 109.8417 109.8718 113.5643 108.6014 106.5583 108.246 110.3258 109.9666 113.312 108.6883 105.9758 108.4049 112.5086 110.0757 110.0677 107.718 107.806 108.5445 111.734 110.9862 110.9727 107.4688 107.8683 107.6277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 4 4 5 5 13 13 2 2 13 13 2 2 13 13 1 1 1 11 11 11 2 2 2 14 14 14 18 18 18 2 2 2 8 8 8 14 14 14 9 9 16 16 1 1 5 5 16 16 1 1 1 5 5 5 9 9 9 1 1 4 4 15 15 1 1 1 4 4 4 6 6 6 5 5 19 19 6 6 6 17 17 17 6 6 6 8 8 8 3 3 7 7 10 10 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 5 5 5 5 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 8 8 17 17 17 17 17 17 9 9 9 9 9 9 3 11 3 11 3 11 9 16 9 16 6 15 6 15 8 14 18 8 14 18 7 9 10 7 9 10 7 9 10 29 30 31 29 30 31 29 30 31 6 15 6 15 8 12 8 12 8 12 23 24 25 23 24 25 23 24 25 7 19 7 19 7 19 20 21 22 20 21 22 20 21 22 8 17 8 17 3 9 10 3 9 10 26 27 28 26 27 28 4 12 4 12 4 12 -5.2159 176.925 -71.4909 110.6499 143.5732 -34.2859 0.7992 147.8472 -146.7099 0.3382 3.5022 -142.0317 146.4841 0.9502 35.0645 152.456 -89.458 -147.0791 -29.6875 88.3985 56.7477 -59.109 179.751 -60.474 -176.3307 62.5293 179.9895 64.1327 -57.0072 59.1148 -60.821 179.5492 -63.1071 176.9571 57.3273 177.2015 57.2657 -62.3642 -0.0691 142.6509 -143.5322 -0.8122 -28.198 152.3621 39.6236 -139.8163 -175.446 5.1141 -101.2966 138.8273 17.3379 -170.0488 70.075 -51.4143 47.0247 -72.8515 165.6592 48.8489 -130.2469 -20.0299 160.8743 -164.7149 16.1893 91.8814 -148.7117 -27.3226 160.9566 -79.6365 41.7526 -55.6882 63.7187 -174.8922 -1.5047 -178.579 177.5717 0.4974 -77.5173 39.0561 158.9676 99.7116 -143.7149 -23.8034 -1.2022 -121.3468 119.0486 -178.3293 61.5262 -58.0784 58.1479 -122.3978 -58.5282 120.9262 -179.3308 0.1235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 305 A 290 A 487 305 1063.4727177583 31 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 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00312 0.00319 0.00499 0.00681 0.01108 0.01205 0.01436 0.01685 0.01740 0.02128 0.02339 0.02591 0.02810 0.03919 0.04195 0.04749 0.04858 0.05442 0.05455 0.05475 0.05592 0.05611 0.05707 0.05763 0.05928 0.06830 0.07048 0.07261 0.08605 0.09084 0.09660 0.10271 0.14030 0.14600 0.15683 0.15883 0.15970 0.15985 0.16000 0.16000 0.16001 0.16009 0.16031 0.16037 0.16055 0.16073 0.16187 0.16465 0.17851 0.20748 0.21516 0.23233 0.24778 0.24946 0.25130 0.27408 0.27981 0.28394 0.29130 0.29689 0.30069 0.30186 0.30652 0.31504 0.31726 0.31823 0.32168 0.32192 0.32211 0.32226 0.32229 0.32236 0.32238 0.32252 0.32300 0.32317 0.32530 0.32653 0.32955 0.33519 0.34160 0.34458 0.36004 0.52725 0.97555 0.99072 -2.99178564e-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 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.81096 2.88548 2.87866 2.06678 2.87653 2.29171 2.91829 2.08272 2.88796 2.88054 2.81386 2.84013 2.81887 2.85059 2.53182 2.06769 2.85554 2.81796 2.85986 2.07711 2.29094 2.08095 2.08167 2.07345 2.07897 2.07981 2.07376 2.07757 2.08481 2.08554 2.08186 2.07749 2.07950 2.11519 2.11912 1.97634 2.03036 2.00404 2.06539 2.10675 2.10974 1.94993 1.85596 1.89776 1.89749 1.96404 1.89481 1.99221 2.10189 1.97823 2.13384 2.01428 2.06945 2.04513 2.04857 2.07833 1.99277 2.14318 2.03572 2.10420 2.05006 2.17699 2.05469 1.91767 1.89488 1.90760 1.92020 1.93869 1.88396 1.99975 2.13885 2.14454 1.91590 1.92696 1.96513 1.88135 1.88085 1.89118 1.91808 1.93426 1.95340 1.87635 1.88716 1.89229 1.95096 1.93353 1.93436 1.89379 1.88985 1.85822 1.95099 1.92306 1.92634 1.88520 1.88349 1.89310 0.20704 -2.88002 -1.04241 2.15371 2.74665 -0.34042 -0.11716 2.39551 -2.63930 -0.12664 0.05995 -2.44452 2.54464 0.04018 0.35065 2.41844 -1.82746 -2.84556 -0.77778 1.25951 1.12827 -0.97242 -3.02342 -0.91459 -3.01528 1.21690 -3.01419 1.16830 -0.88270 1.08523 -1.01116 -3.10150 -1.08455 3.10224 1.01190 3.09749 1.00110 -1.08925 0.06166 2.58635 -2.47947 0.04523 -0.54656 2.58551 0.60712 -2.54399 -3.09187 0.04020 -1.60776 2.60402 0.48931 -2.85595 1.35583 -0.75888 0.89743 -1.17397 2.99450 0.83285 -2.29565 -0.37339 2.78129 -2.92758 0.22710 1.56261 -2.64888 -0.53267 2.77054 -1.44095 0.67526 -0.96921 1.10249 -3.06449 -0.03355 -3.11594 3.09446 0.01206 -1.38800 0.69729 2.78228 1.69863 -2.49926 -0.41427 0.00783 -2.10661 2.11782 -3.07442 1.09432 -0.96443 1.10419 -2.02785 -0.99494 2.15621 -3.11298 0.03817 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00022 -0.00002 -0.00011 0.00005 -0.00003 -0.00005 0.00001 -0.00000 -0.00003 -0.00001 -0.00008 -0.00001 0.00003 -0.00002 -0.00005 0.00007 0.00020 -0.00001 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00000 0.00049 -0.00070 0.00030 0.00003 -0.00033 -0.00012 0.00002 0.00015 -0.00022 0.00019 -0.00012 0.00009 0.00006 0.00002 -0.00024 0.00022 -0.00011 0.00025 -0.00012 0.00019 -0.00041 0.00006 0.00003 0.00009 -0.00010 0.00014 -0.00004 0.00005 -0.00012 0.00008 0.00021 0.00004 0.00014 -0.00020 -0.00006 -0.00014 0.00005 0.00010 -0.00015 0.00002 0.00005 -0.00001 0.00002 -0.00002 -0.00005 -0.00007 -0.00004 0.00007 0.00012 -0.00006 -0.00002 -0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00011 0.00004 0.00003 0.00003 -0.00008 -0.00001 -0.00002 -0.00188 -0.00283 -0.00174 -0.00269 -0.00052 -0.00147 0.00108 0.00081 -0.00041 -0.00069 0.00089 0.00105 -0.00014 0.00002 0.00161 0.00171 0.00178 0.00256 0.00266 0.00272 -0.00076 -0.00067 -0.00060 -0.00091 -0.00082 -0.00076 -0.00104 -0.00095 -0.00088 -0.00084 -0.00078 -0.00080 -0.00050 -0.00045 -0.00047 -0.00067 -0.00061 -0.00063 0.00039 0.00073 0.00040 0.00075 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-0.00001 0.00010 0.00006 0.00009 -0.00004 0.00002 -0.00004 -0.00012 -0.00006 -0.00012 -0.00007 -0.00001 -0.00007 -0.00018 -0.00014 -0.00016 -0.00012 -0.00008 -0.00011 -0.00005 -0.00001 -0.00003 0.00006 -0.00012 0.00012 -0.00006 0.00007 0.00007 0.00003 0.00003 -0.00008 -0.00008 -0.00017 -0.00022 -0.00016 -0.00008 -0.00013 -0.00007 -0.00003 -0.00008 -0.00002 -0.00024 -0.00029 -0.00016 -0.00021 0.00007 0.00003 0.00099 0.00105 0.00107 0.00096 0.00103 0.00105 0.00071 0.00078 0.00080 0.00017 0.00010 0.00022 0.00015 -0.00008 -0.00009 -0.00011 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 -0.00012 -0.00011 -0.00011 -0.00018 -0.00002 -0.00002 -0.00000 -0.00000 0.00004 0.00004 2.81099 2.88541 2.87853 2.06679 2.87653 2.29170 2.91834 2.08272 2.88795 2.88062 2.81375 2.84012 2.81889 2.85057 2.53182 2.06770 2.85550 2.81800 2.85988 2.07713 2.29096 2.08097 2.08169 2.07349 2.07899 2.07983 2.07378 2.07759 2.08482 2.08555 2.08187 2.07751 2.07952 2.11521 2.11920 1.97626 2.03032 2.00407 2.06539 2.10670 2.10979 1.94988 1.85609 1.89774 1.89742 1.96408 1.89479 1.99222 2.10194 1.97829 2.13372 2.01430 2.06944 2.04522 2.04845 2.07823 1.99286 2.14320 2.03576 2.10415 2.05012 2.17694 2.05469 1.91768 1.89490 1.90763 1.92014 1.93867 1.88398 1.99977 2.13889 2.14449 1.91591 1.92701 1.96512 1.88137 1.88077 1.89117 1.91813 1.93421 1.95341 1.87639 1.88714 1.89227 1.95098 1.93355 1.93433 1.89376 1.88980 1.85829 1.95100 1.92306 1.92639 1.88517 1.88347 1.89310 0.20707 -2.88010 -1.04251 2.15350 2.74651 -0.34067 -0.11722 2.39558 -2.63917 -0.12637 0.06013 -2.44466 2.54483 0.04004 0.35065 2.41839 -1.82747 -2.84547 -0.77772 1.25960 1.12823 -0.97240 -3.02346 -0.91471 -3.01534 1.21678 -3.01426 1.16829 -0.88277 1.08506 -1.01129 -3.10166 -1.08467 3.10216 1.01179 3.09744 1.00109 -1.08928 0.06172 2.58623 -2.47935 0.04516 -0.54649 2.58558 0.60715 -2.54396 -3.09195 0.04012 -1.60794 2.60380 0.48915 -2.85604 1.35570 -0.75895 0.89740 -1.17405 2.99449 0.83261 -2.29594 -0.37355 2.78108 -2.92751 0.22712 1.56360 -2.64782 -0.53160 2.77150 -1.43992 0.67631 -0.96850 1.10327 -3.06369 -0.03338 -3.11584 3.09468 0.01222 -1.38808 0.69720 2.78217 1.69861 -2.49929 -0.41432 0.00778 -2.10665 2.11771 -3.07453 1.09422 -0.96461 1.10417 -2.02787 -0.99494 2.15621 -3.11294 0.03821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001600 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.121613e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 15 15 15 16 16 16 17 17 17 18 18 18 2 4 5 13 3 11 8 14 18 5 9 16 6 15 7 19 8 17 9 10 12 20 21 22 23 24 25 26 27 28 29 30 31 1.4875 1.5269 1.5233 1.0937 1.5222 1.2127 1.5443 1.1021 1.5282 1.5243 1.489 1.5029 1.4917 1.5085 1.3398 1.0942 1.5111 1.4912 1.5134 1.0992 1.2123 1.1012 1.1016 1.0972 1.1001 1.1006 1.0974 1.0994 1.1032 1.1036 1.1017 1.0994 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 4 5 1 1 3 2 2 2 8 8 14 1 1 5 5 9 1 1 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 5 5 5 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 3 3 3 29 29 30 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 13 13 13 3 11 11 8 14 18 14 18 18 9 16 9 16 16 6 15 6 15 15 7 19 19 8 17 17 7 9 10 9 10 10 8 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.1915 121.4168 113.2362 116.3308 114.8232 118.338 120.7076 120.8793 111.7229 106.3389 108.7335 108.7181 112.5312 108.5649 114.1454 120.4295 113.3441 122.2602 115.4097 118.5707 117.1772 117.3746 119.0793 114.177 122.7953 116.6384 120.562 117.4599 124.7321 117.7253 109.8747 108.5688 109.2974 110.0192 111.0788 107.9432 114.577 122.5473 122.8733 109.7732 110.4068 112.5935 107.7933 107.7645 108.3569 109.898 110.825 111.9216 107.5068 108.1263 108.4204 111.7818 110.7828 110.8309 108.5062 108.2803 106.4683 111.7836 110.1832 110.371 108.0142 107.9162 108.4668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 5 5 13 13 2 2 13 13 2 2 13 13 1 1 1 11 11 11 2 2 2 14 14 14 18 18 18 2 2 2 8 8 8 14 14 14 9 9 16 16 1 1 5 5 16 16 1 1 1 5 5 5 9 9 9 1 1 4 4 15 15 1 1 1 4 4 4 6 6 6 5 5 19 19 6 6 6 17 17 17 6 6 6 8 8 8 3 3 7 7 10 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 5 5 5 5 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 8 8 17 17 17 17 17 17 9 9 9 9 9 3 11 3 11 3 11 9 16 9 16 6 15 6 15 8 14 18 8 14 18 7 9 10 7 9 10 7 9 10 29 30 31 29 30 31 29 30 31 6 15 6 15 8 12 8 12 8 12 23 24 25 23 24 25 23 24 25 7 19 7 19 7 19 20 21 22 20 21 22 20 21 22 8 17 8 17 3 9 10 3 9 10 26 27 28 26 27 28 4 12 4 12 4 11.8628 -165.0132 -59.7256 123.3983 157.3717 -19.5044 -6.7125 137.2525 -151.221 -7.256 3.435 -140.0604 145.7974 2.3019 20.091 138.5662 -104.7058 -163.0386 -44.5634 72.1646 64.6454 -55.7155 -173.2294 -52.4021 -172.763 69.7231 -172.7004 66.9387 -50.5752 62.1793 -57.935 -177.703 -62.1403 177.7453 57.9774 177.4731 57.3588 -62.4092 3.5326 148.187 -142.0631 2.5912 -31.3154 148.1391 34.7855 -145.76 -177.151 2.3036 -92.1181 149.1996 28.0353 -163.6342 77.6835 -43.4808 51.419 -67.2634 171.5724 47.719 -131.5311 -21.3935 159.3564 -167.7381 13.0118 89.531 -151.7694 -30.5198 158.74 -82.5603 38.6893 -55.5318 63.1678 -175.5825 -1.9221 -178.5303 177.2994 0.6913 -79.5267 39.9519 159.4132 97.3245 -143.1969 -23.7357 0.4486 -120.6999 121.3423 -176.1514 62.7001 -55.2576 63.2653 -116.1873 -57.0059 123.5416 -178.3607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0355750436 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 0 188.13789999999995 AuxInfo=1/0/N:17,18,15,16,6,7,3,8,2,1,9,5,4,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CC3CCCC3C3CC3HO1O1HHCCCCHHHHHHHHHHHHH/rB:s1;s2;s1;s1s4;s5;s6;s3s7;s4s8;s8;s2;s9;s1;s3;s5;s4;s7;s3;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.469673 0.000000 2.626231 1.527731 0.000000 1.517096 2.528850 2.948560 0.000000 1.514965 2.473942 3.260785 1.518444 0.000000 2.604083 2.814622 3.128240 2.550312 1.489999 0.000000 3.142669 2.851949 2.467025 2.916642 2.484287 1.342658 0.000000 2.931199 2.489929 1.533747 2.517804 2.885830 2.463823 1.508190 0.000000 2.579972 2.879630 2.473503 1.468135 2.507834 2.771851 2.435529 1.519206 0.000000 4.017676 3.481219 2.207596 3.461453 3.942268 3.364773 2.174431 1.113833 2.166323 0.000000 2.313243 1.214396 2.366488 3.641642 3.320906 3.578072 3.708681 3.555069 4.092723 4.468398 0.000000 3.669895 4.018969 3.424636 2.366871 3.564781 3.818274 3.378494 2.386724 1.212316 2.527367 5.228077 0.000000 1.093069 2.184444 3.512067 2.270705 2.280357 3.541454 4.213897 3.994144 3.510511 5.060325 2.607654 4.482387 0.000000 3.477659 2.155001 1.118794 3.954578 3.977571 3.506967 2.692868 2.163753 3.441037 2.546426 2.520091 4.356856 4.326292 0.000000 2.588550 3.768360 4.754502 2.625603 1.522301 2.528061 3.778319 4.375339 3.821073 5.393310 4.368516 4.697299 2.800454 5.427870 0.000000 2.583824 3.833116 4.327099 1.523415 2.629298 3.866131 4.355022 3.901215 2.533630 4.696980 4.840722 2.828651 2.772740 5.391310 3.019201 0.000000 4.586520 4.062925 3.433067 4.411103 3.888775 2.503385 1.505966 2.577711 3.748332 2.668521 4.694073 4.478740 5.637698 3.194604 5.015182 5.817665 0.000000 3.424759 2.519361 1.535417 3.603222 4.381023 4.533222 3.858508 2.556703 3.014427 2.821958 3.188032 3.578745 4.061470 2.161675 5.825889 4.641606 4.772375 0.000000 3.456124 3.674363 4.090759 3.526260 2.226015 1.101105 2.118354 3.474787 3.837667 4.272652 4.205615 4.820095 4.246958 4.284244 2.675595 4.698880 2.726458 5.554958 0.000000 3.114958 4.044713 5.150392 3.530999 2.169882 2.763384 4.094396 4.923664 4.653768 5.957077 4.372582 5.630246 3.240899 5.641116 1.113625 4.083072 5.143682 6.351968 2.538147 0.000000 3.468517 4.622021 5.383810 3.058232 2.170286 2.825500 4.011098 4.703649 4.038688 5.600508 5.339309 4.716597 3.791647 6.063750 1.113649 3.244651 5.121334 6.461651 2.825810 1.808748 0.000000 2.729839 4.098953 5.223904 2.851860 2.214468 3.503867 4.668280 5.012577 4.245661 6.051490 4.635226 5.032773 2.527415 6.001216 1.110965 2.765610 5.999830 6.082824 3.760840 1.783138 1.802553 0.000000 3.189286 4.215533 4.488394 2.176892 3.553408 4.689430 4.935172 4.157358 2.729149 4.793558 5.238557 2.685142 3.328170 5.602186 4.112780 1.113415 6.368948 4.430081 5.617951 5.154527 4.346112 3.809113 0.000000 3.424854 4.670284 5.050063 2.172514 2.990206 4.042387 4.579279 4.321086 2.913261 5.013011 5.714045 2.963145 3.704609 6.069381 3.095134 1.113698 5.939744 5.479764 4.743196 4.208454 2.921322 2.958777 1.809603 0.000000 2.682563 4.078303 4.892905 2.212780 2.910047 4.340247 5.041514 4.712421 3.488762 5.609457 4.885110 3.914424 2.430041 5.923664 2.889612 1.111494 6.529947 5.210284 5.052292 3.855473 3.291287 2.245736 1.776609 1.804829 0.000000 5.057408 4.658218 4.311274 4.978062 4.152052 2.663076 2.188381 3.536632 4.552670 3.753176 5.151065 5.325908 6.040464 4.034158 5.006221 6.335707 1.112699 5.740901 2.411788 4.940259 5.035621 6.069342 7.023238 6.369065 6.951345 0.000000 5.275996 4.847467 4.004736 4.809959 4.525548 3.231404 2.158443 2.869805 3.893243 2.577915 5.608701 4.336858 6.358414 3.861383 5.637734 6.096859 1.113449 5.143352 3.503384 5.903111 5.573678 6.609505 6.555085 6.087589 6.935882 1.797766 0.000000 4.902950 4.053997 3.266920 4.961176 4.504026 3.218684 2.158386 2.844255 4.258181 2.815712 4.490582 5.024915 5.921160 2.683584 5.730129 6.440944 1.113509 4.529794 3.485809 5.783465 5.992853 6.657876 6.903563 6.711929 7.116158 1.798822 1.807847 0.000000 3.223629 2.789177 2.205201 3.170716 4.258115 4.719835 4.232007 2.865323 2.720361 3.221279 3.610666 3.103549 3.725323 3.108303 5.598038 3.902653 5.352793 1.113303 5.797069 6.270728 6.197071 5.695140 3.507019 4.786198 4.468311 6.300541 5.654436 5.305304 0.000000 3.859183 2.791828 2.196420 4.374805 5.019654 5.233837 4.660936 3.523538 4.026189 3.835945 3.042276 4.648698 4.285059 2.493826 6.392270 5.359702 5.512653 1.114177 6.189606 6.806503 7.151701 6.565953 5.139310 6.295637 5.754512 6.417720 5.999367 5.118590 1.795981 0.000000 4.396497 3.495095 2.196050 4.334284 5.160770 5.106939 4.191723 2.808681 3.410344 2.614875 4.165971 3.700224 5.113642 2.527381 6.649348 5.346181 4.850831 1.113913 6.115598 7.205848 7.172698 6.984089 5.043925 6.067141 6.047479 5.907547 5.020301 4.530873 1.800350 1.798299 0.000000 C13H16O2 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 0 188.13789999999995 AuxInfo=1/0/N:17,18,15,16,6,7,3,8,2,1,9,5,4,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CC3CCCC3C3CC3HO1O1HHCCCCHHHHHHHHHHHHH/rB:s1;s2;s1;s1s4;s5;s6;s3s7;s4s8;s8;s2;s9;s1;s3;s5;s4;s7;s3;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7392688 0.6321844 0.6139856 -19.19781 -19.19084 -10.31791 -10.31554 -10.27282 -10.25760 -10.25453 -10.25190 -10.24782 -10.24556 -10.23431 -10.23356 -10.23334 -10.23195 -10.23039 -1.06026 -1.05459 -0.93606 -0.85256 -0.80321 -0.75498 -0.73175 -0.72141 -0.69819 -0.66661 -0.63264 -0.61824 -0.57426 -0.53852 -0.51842 -0.49594 -0.47981 -0.46637 -0.46244 -0.45268 -0.44524 -0.43310 -0.42655 -0.41769 -0.41359 -0.40663 -0.39751 -0.39667 -0.39090 -0.38411 -0.38172 -0.37591 -0.35806 -0.35387 -0.34379 -0.32078 -0.30459 -0.26968 -0.25275 -0.23484 -0.02208 -0.00944 0.02301 0.07071 0.07987 0.09684 0.10246 0.10872 0.11883 0.12815 0.13302 0.14026 0.14561 0.14988 0.15889 0.16959 0.17590 0.17768 0.18967 0.19963 0.20602 0.21317 0.22422 0.22787 0.24030 0.26624 0.27063 0.27952 0.28365 0.29067 0.31517 0.32257 0.35257 0.37151 0.39424 0.40354 0.42067 0.42982 0.43678 0.44349 0.46070 0.47563 0.49123 0.50293 0.50736 0.52660 0.53152 0.54842 0.55515 0.58172 0.59298 0.60971 0.61036 0.61987 0.63005 0.63342 0.64090 0.64907 0.65291 0.65745 0.65978 0.66416 0.66735 0.67162 0.67799 0.68338 0.68783 0.69464 0.69614 0.70218 0.70704 0.71046 0.71368 0.72351 0.72836 0.73851 0.74012 0.74421 0.75158 0.75600 0.75708 0.76926 0.77770 0.80121 0.81270 0.81800 0.83436 0.84957 0.87461 0.90282 0.91449 0.92983 0.95245 0.95876 0.97958 0.98185 1.01402 1.04349 1.08251 1.09680 1.10475 1.14059 1.14939 1.18855 1.20298 1.23003 1.24616 1.26192 1.28224 1.30513 1.35266 1.37213 1.38316 1.43214 1.43435 1.45287 1.47093 1.49084 1.49951 1.52899 1.53498 1.53717 1.54982 1.55720 1.56071 1.56996 1.61363 1.62379 1.63303 1.65873 1.66813 1.69518 1.70370 1.71122 1.72993 1.74197 1.74799 1.75778 1.77381 1.78337 1.79105 1.79969 1.80692 1.80865 1.81171 1.81941 1.83509 1.84020 1.85112 1.85673 1.87173 1.88116 1.88821 1.90229 1.91108 1.92682 1.93769 1.94182 1.94788 1.95913 1.97356 1.98204 2.00091 2.01337 2.02713 2.03319 2.07030 2.08310 2.09063 2.09910 2.12268 2.13625 2.14174 2.15547 2.19015 2.19308 2.23635 2.25596 2.27288 2.28677 2.30885 2.32942 2.34239 2.35150 2.36948 2.37958 2.40974 2.42861 2.43567 2.45247 2.46124 2.48812 2.50580 2.51971 2.52803 2.54253 2.55340 2.58179 2.58440 2.60723 2.63011 2.66125 2.68683 2.71469 2.71677 2.73650 2.74288 2.75682 2.77577 2.79213 2.80498 2.84004 2.85278 2.86674 2.88400 2.90484 2.92288 2.93877 2.94668 2.96294 2.96693 2.98667 3.00773 3.01411 3.02594 3.03110 3.11515 3.13591 3.19851 3.22796 3.30046 3.41194 3.45337 3.65299 3.66378 1-A. -0.8048 1.4381 0.0294 1.6482 -78.5007 -84.1628 -108.7885 0.4325 -7.2332 -3.8271 11.9833 6.3212 -18.3045 0.4325 -7.2332 -3.8271 1.0791 3.4664 -8.3304 2.8476 -2.6188 -0.7796 -9.8476 13.2679 7.8049 0.2215 -1387.1287 -1057.5630 -1031.8915 0.5734 -9.4937 -0.4709 3.1934 -38.9324 -20.9585 -406.7787 -378.0203 -337.1733 -3.3425 -4.8238 3.6378 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 0 188.13789999999995 AuxInfo=1/0/N:17,18,15,16,6,7,3,8,2,1,9,5,4,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CC3CCCC3C3CC3HO1O1HHCCCCHHHHHHHHHHHHH/rB:s1;s2;s1;s1s4;s5;s6;s3s7;s4s8;s8;s2;s9;s1;s3;s5;s4;s7;s3;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487496 0.000000 2.584430 1.522193 0.000000 1.526932 2.626173 3.013454 0.000000 1.523321 2.625916 3.279238 1.524315 0.000000 2.592114 3.013345 3.152464 2.576755 1.491683 0.000000 3.115937 3.028171 2.500975 2.962767 2.486987 1.339782 0.000000 2.843133 2.538108 1.544293 2.526264 2.846201 2.438346 1.511087 0.000000 2.531563 2.911752 2.482661 1.489028 2.517842 2.801783 2.477786 1.513375 0.000000 3.908371 3.477767 2.171382 3.444616 3.891840 3.334621 2.164775 1.099161 2.126825 0.000000 2.350681 1.212720 2.383821 3.717599 3.561493 3.945297 4.031760 3.657251 4.111700 4.513756 0.000000 3.613073 3.998471 3.404075 2.372604 3.592234 3.878274 3.446607 2.398265 1.212312 2.510481 5.161453 0.000000 1.093694 2.166214 3.502607 2.238114 2.217104 3.481410 4.170030 3.922252 3.465853 4.970412 2.562125 4.425875 0.000000 3.369264 2.115577 1.102128 3.966176 3.915638 3.450114 2.667447 2.166083 3.432590 2.555066 2.580423 4.346507 4.244932 0.000000 2.587482 3.866603 4.745549 2.614210 1.508466 2.518675 3.772186 4.332828 3.844266 5.348223 4.564123 4.759386 2.694595 5.326452 0.000000 2.629624 3.882640 4.367438 1.502930 2.651034 3.885886 4.379524 3.886542 2.529134 4.653649 4.831123 2.806677 2.794796 5.386235 3.060598 0.000000 4.546669 4.216240 3.434015 4.440224 3.889805 2.509034 1.491201 2.569770 3.766210 2.660172 5.049235 4.530745 5.583210 3.163530 5.017015 5.824626 0.000000 3.487719 2.479282 1.528242 3.746380 4.464019 4.574212 3.870428 2.555199 3.047251 2.724805 3.033250 3.542488 4.198645 2.150049 5.897601 4.783889 4.709200 0.000000 3.439433 3.875636 4.112553 3.530710 2.210411 1.094174 2.117315 3.454370 3.862535 4.256356 4.634368 4.885103 4.165386 4.225769 2.643476 4.699268 2.760346 5.587307 0.000000 3.086581 4.122912 5.103814 3.506517 2.147555 2.745766 4.068814 4.855001 4.653715 5.888555 4.604142 5.669648 3.107994 5.492994 1.101192 4.108745 5.136884 6.375756 2.515250 0.000000 3.473787 4.743633 5.403699 3.069090 2.155863 2.813708 4.020517 4.698440 4.111126 5.601963 5.552939 4.854963 3.693857 5.990140 1.101575 3.305985 5.138582 6.558804 2.769941 1.779737 0.000000 2.718850 4.133613 5.187975 2.797792 2.179711 3.476115 4.640066 4.939296 4.226095 5.969894 4.718491 5.040279 2.417901 5.880054 1.097225 2.782493 5.977057 6.147397 3.717814 1.775899 1.782884 0.000000 3.151276 4.149089 4.491241 2.143503 3.540042 4.696694 4.962414 4.151262 2.734127 4.771533 5.047569 2.686314 3.272345 5.577350 4.113593 1.100146 6.381611 4.543044 5.607959 5.126708 4.405122 3.769081 0.000000 3.497746 4.751575 5.060180 2.155508 3.080001 4.109701 4.606889 4.272331 2.866084 4.918007 5.776327 2.880593 3.761042 6.041732 3.286280 1.100590 5.949213 5.542275 4.814210 4.387171 3.153699 3.137486 1.774849 0.000000 2.760108 4.152277 4.957862 2.166690 2.868106 4.293016 5.020183 4.684959 3.473431 5.558390 4.906455 3.885934 2.504633 5.927853 2.816991 1.097388 6.490566 5.427392 4.966583 3.786665 3.191700 2.167869 1.779266 1.782931 0.000000 5.018267 4.816408 4.292234 5.002057 4.153159 2.663707 2.156169 3.511078 4.571561 3.732523 5.551030 5.390173 5.972735 3.959031 5.014640 6.347674 1.099402 5.669303 2.453003 4.947234 5.053498 6.056960 7.036127 6.411730 6.900880 0.000000 5.230885 4.980809 4.007969 4.834763 4.521459 3.230655 2.146695 2.876312 3.916283 2.595802 5.910245 4.406907 6.301394 3.853219 5.645219 6.097203 1.103236 5.071241 3.525633 5.902159 5.607597 6.589066 6.581788 6.073178 6.885327 1.787675 0.000000 4.864436 4.190781 3.254779 4.989594 4.512105 3.234865 2.147588 2.823370 4.249691 2.776898 4.846624 5.026932 5.883126 2.664341 5.732671 6.442182 1.103621 4.424959 3.537840 5.778890 6.005940 6.636018 6.894675 6.703888 7.095409 1.785447 1.767887 0.000000 3.356397 2.762849 2.190615 3.360191 4.399553 4.802645 4.263614 2.848218 2.752549 3.084068 3.425778 3.028397 3.947394 3.083576 5.748445 4.106401 5.302040 1.101673 5.873421 6.375983 6.372317 5.844757 3.674195 4.887134 4.773328 6.257306 5.582218 5.206303 0.000000 3.915804 2.703018 2.168747 4.494324 5.089423 5.263050 4.661066 3.505328 4.032305 3.738206 2.791410 4.584431 4.431670 2.468579 6.445194 5.487381 5.444044 1.099362 6.212607 6.811786 7.223309 6.616949 5.218400 6.352602 5.979119 6.336351 5.920499 5.017242 1.780835 0.000000 4.423834 3.446004 2.171927 4.461794 5.199655 5.087152 4.142340 2.793492 3.448258 2.508887 4.024282 3.699520 5.220964 2.504976 6.682969 5.489424 4.706028 1.100426 6.080737 7.181840 7.237380 7.020272 5.203645 6.113314 6.254054 5.747914 4.873352 4.328275 1.780589 1.784918 0.000000 C13H16O2 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 0 188.13789999999995 AuxInfo=1/0/N:17,18,15,16,6,7,3,8,2,1,9,5,4,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CC3CCCC3C3CC3HO1O1HHCCCCHHHHHHHHHHHHH/rB:s1;s2;s1;s1s4;s5;s6;s3s7;s4s8;s8;s2;s9;s1;s3;s5;s4;s7;s3;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7258656 0.6286590 0.5937572 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 -3.16652358e-01 5.65772829e-01 1.15479477e-02 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 6 6 6 6 6 6 6 6 6 1 8 8 1 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006512727 0.014574076 -0.024447427 -0.013229346 -0.030619956 -0.009509327 -0.003191456 0.000485334 -0.006330135 0.002660594 0.004436362 0.038214968 0.014946574 0.001806459 0.015198794 -0.000057698 -0.003327691 -0.002654404 0.011922448 0.001259230 -0.013501351 0.004862034 0.006459914 0.002156449 -0.011814562 0.002674341 -0.016783403 0.002636090 -0.005112344 0.008381996 -0.001103065 -0.004645697 -0.000436057 0.000466403 0.001365089 0.005236429 0.003381741 0.001440067 -0.000570821 0.001078957 0.002611028 0.012036453 0.001872058 0.001619743 0.002063627 -0.000203659 0.005725519 0.000259607 0.001464345 0.000268456 0.000856095 -0.005060975 -0.001744780 0.003299257 -0.004837405 0.000471957 0.002081258 -0.004795339 0.006530328 0.000026115 -0.002002267 -0.007566887 0.000468338 0.000517920 0.002265926 -0.008877954 0.008201184 -0.000271594 -0.003459125 -0.006819663 -0.005443109 0.001703812 0.000751605 0.003620643 -0.009231677 -0.008193702 0.000776503 0.002604828 -0.000402888 -0.007255134 0.000510017 0.002355338 0.006370220 0.001978478 0.000996315 -0.002847861 -0.006436371 0.004694108 0.007646276 -0.000531524 0.005417040 -0.003572418 0.005693053 0.038214968 0.008152901 (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 -654.276210174776 -654.276210883751 -0.000000708975 -654.276210894609 -0.000000010858 -654.276210896648 -0.000000002039 -654.276210897096 -0.000000000448 -654.276210897180 -0.000000000083 -654.276210897173 0.000000000006 -654.276210897 7 6.475571775142e+02 -3.636482178965e+03 1.276207330646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294772268 LenY= 4294678802 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) PT5531.400S Tue Nov 1 20:53:50 2022 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 31 C C C C C C C C C H O O H H C C C C H H H H H H H H H H H H H 0.016084 0.117083 -0.089821 -0.313198 -0.228151 0.047024 -0.177170 -0.100021 0.205407 0.041266 -0.256807 -0.231588 0.077436 0.061835 0.028088 0.044990 0.009762 -0.012332 0.028522 0.067608 0.062320 0.052666 0.058026 0.056387 0.050695 0.054541 0.068657 0.066446 0.061572 0.063619 0.069055 -0.00000 -19.19886 -19.19629 -10.31935 -10.31803 -10.27158 -10.25973 -10.25319 -10.25001 -10.24567 -10.24417 -10.23153 -10.22925 -10.22916 -10.22864 -10.22660 -1.06087 -1.05763 -0.93100 -0.85106 -0.80573 -0.75965 -0.73430 -0.72283 -0.70038 -0.67110 -0.63149 -0.61735 -0.57604 -0.53549 -0.52004 -0.49564 -0.48315 -0.46567 -0.45695 -0.45443 -0.44430 -0.43561 -0.43071 -0.41991 -0.41821 -0.41038 -0.40161 -0.39914 -0.39201 -0.38918 -0.38296 -0.37530 -0.36061 -0.35543 -0.34225 -0.32387 -0.30446 -0.26808 -0.25837 -0.23411 -0.02513 -0.00882 0.02335 0.07317 0.08302 0.09694 0.10661 0.11184 0.12121 0.13070 0.13708 0.14609 0.14693 0.14890 0.15932 0.17423 0.17911 0.18492 0.19308 0.20126 0.21140 0.21253 0.22138 0.23029 0.24537 0.27125 0.27407 0.27930 0.28246 0.28892 0.32158 0.32619 0.34802 0.37008 0.39649 0.39863 0.41835 0.43233 0.43610 0.44726 0.46368 0.47471 0.49206 0.49727 0.50271 0.50948 0.52634 0.54047 0.54749 0.58193 0.59090 0.61095 0.61990 0.62399 0.63382 0.63686 0.64093 0.65119 0.65585 0.66153 0.66544 0.67084 0.67303 0.67648 0.68180 0.68356 0.69032 0.69584 0.69759 0.70571 0.71050 0.71313 0.71769 0.72524 0.73240 0.73585 0.74052 0.74330 0.75217 0.75517 0.76256 0.77644 0.77944 0.79428 0.81555 0.82210 0.83538 0.85656 0.86656 0.90074 0.90479 0.92862 0.94259 0.96205 0.98552 0.99394 1.01740 1.06574 1.07722 1.09421 1.12715 1.13146 1.14972 1.15972 1.20633 1.22871 1.23522 1.25138 1.27969 1.31554 1.34306 1.35269 1.36640 1.41882 1.44138 1.45246 1.47926 1.50033 1.50710 1.53130 1.54157 1.54427 1.55664 1.56429 1.56815 1.58097 1.60053 1.61571 1.63972 1.64831 1.66553 1.68609 1.70928 1.71939 1.73352 1.73974 1.74708 1.76429 1.77328 1.78808 1.79370 1.80091 1.81101 1.81739 1.82347 1.83097 1.84108 1.84635 1.85941 1.85968 1.86818 1.88242 1.89141 1.90474 1.91352 1.92191 1.93231 1.94457 1.94732 1.96684 1.97448 1.98864 2.00619 2.02705 2.03186 2.05082 2.07997 2.08989 2.10043 2.11458 2.12491 2.14230 2.15862 2.16278 2.18752 2.22389 2.23982 2.25964 2.26628 2.30297 2.31689 2.32675 2.33426 2.36301 2.38226 2.38875 2.41088 2.42735 2.45179 2.46566 2.47048 2.50063 2.51248 2.52916 2.54062 2.55402 2.56612 2.59242 2.60398 2.62987 2.64978 2.67755 2.68699 2.71838 2.72839 2.74741 2.76478 2.77335 2.78257 2.80290 2.81276 2.82865 2.86728 2.87821 2.90901 2.92490 2.93918 2.95884 2.96289 2.97057 2.97964 3.01039 3.01537 3.02636 3.03467 3.06188 3.11609 3.14404 3.20140 3.21242 3.31643 3.40903 3.44956 3.65203 3.66223 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 31 C C C C C C C C C H O O H H C C C C H H H H H H H H H H H H H -0.061479 0.181965 -0.134567 -0.302537 -0.211145 0.032652 -0.162288 -0.085846 0.206690 0.033359 -0.247156 -0.232554 0.064839 0.063211 0.046576 0.072910 0.033282 0.006784 0.021743 0.061527 0.058786 0.049201 0.053312 0.055182 0.044486 0.050265 0.064597 0.060155 0.056089 0.058192 0.061771 -0.00000 -3.72876463e-01 9.32218254e-01 1.32451866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9478 2.3695 0.3367 2.5741 -78.3654 -85.8242 -107.8031 2.9862 -6.0476 2.8691 12.2988 4.8401 -17.1389 2.9862 -6.0476 2.8691 0.4882 4.1024 2.5412 0.6992 -0.7935 -2.0665 -10.3009 20.9697 -3.1608 3.0362 -1404.9417 -1096.9380 -1014.3795 3.6330 -5.9058 5.5138 14.8104 -26.2462 10.1638 -416.9335 -382.1063 -349.8857 -0.4268 -12.6795 14.2780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -654.2762109 6.542E-9 8.765E-6 4.0746183,-13.8506708,9.7760525,1.5884502,2.1477115,-0.1232874 C01 [X(C13H16O2)] 0.9800263 0.1708095 -0.1896938 0.000022017 0.000024328 -0.000016236 -0.000009046 -0.000001221 0.000008252 -0.000001119 -0.000011118 0.000002829 -0.000016612 0.000002775 -0.000020508 0.000007750 -0.000029470 0.000010492 -0.000007212 0.000003316 -0.000003199 -0.000016102 0.000000804 0.000014742 0.000004176 0.000003816 -0.000007165 0.000017791 -0.000019454 0.000028928 -0.000002807 0.000004487 -0.000001272 0.000008649 0.000005920 -0.000001208 -0.000009428 0.000007633 -0.000001049 0.000001325 -0.000002832 -0.000000433 -0.000002063 0.000005643 -0.000009418 -0.000004995 0.000007334 -0.000010791 -0.000001115 -0.000005735 -0.000001893 -0.000004673 0.000007309 -0.000002836 0.000008408 -0.000002673 -0.000002864 0.000002803 0.000008322 -0.000005870 0.000006391 -0.000002756 -0.000002778 0.000000290 0.000005380 0.000001787 0.000003104 -0.000007473 0.000003765 -0.000002992 -0.000005841 0.000006734 0.000006016 0.000000034 0.000000359 0.000002349 -0.000004349 0.000006059 0.000001240 0.000005697 -0.000005527 -0.000001973 0.000009729 0.000000661 -0.000002865 -0.000001175 -0.000000772 -0.000002576 -0.000002096 0.000006390 -0.000001467 -0.000007596 0.000002153 -0.000005264 0.000001260 0.000000672 188.13789999999995 AuxInfo=1/0/N:17,18,15,16,6,7,3,8,2,1,9,5,4,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CC3CCCC3C3CC3HO1O1HHCCCCHHHHHHHHHHHHH/rB:s1;s2;s1;s1s4;s5;s6;s3s7;s4s8;s8;s2;s9;s1;s3;s5;s4;s7;s3;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-13-45 KEVINKWY Title Card Required ES64L-G16RevC.01 87 C1[X(C13H16O2)] 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 0 188.13789999999995 AuxInfo=1/0/N:17,18,15,16,6,7,3,8,2,1,9,5,4,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CC3CCCC3C3CC3HO1O1HHCCCCHHHHHHHHHHHHH/rB:s1;s2;s1;s1s4;s5;s6;s3s7;s4s8;s8;s2;s9;s1;s3;s5;s4;s7;s3;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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 31 12 12 12 12 12 12 12 12 12 1 16 16 1 1 12 12 12 12 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 1.0078250 15.9949146 15.9949146 1.0078250 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 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 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 1.0000000 5.6000000 5.6000000 1.0000000 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 (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: "14a.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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 15 15 15 16 16 16 17 17 17 18 18 18 2 4 5 13 3 11 8 14 18 5 9 16 6 15 7 19 8 17 9 10 12 20 21 22 23 24 25 26 27 28 29 30 31 1.4875 1.5269 1.5233 1.0937 1.5222 1.2127 1.5443 1.1021 1.5282 1.5243 1.489 1.5029 1.4917 1.5085 1.3398 1.0942 1.5111 1.4912 1.5134 1.0992 1.2123 1.1012 1.1016 1.0972 1.1001 1.1006 1.0974 1.0994 1.1032 1.1036 1.1017 1.0994 1.1004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 4 5 1 1 3 2 2 2 8 8 14 1 1 5 5 9 1 1 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 5 5 5 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 3 3 3 29 29 30 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 5 13 13 13 3 11 11 8 14 18 14 18 18 9 16 9 16 16 6 15 6 15 15 7 19 19 8 17 17 7 9 10 9 10 10 8 12 12 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.1915 121.4168 113.2362 116.3308 114.8232 118.338 120.7076 120.8793 111.7229 106.3389 108.7335 108.7181 112.5312 108.5649 114.1454 120.4295 113.3441 122.2602 115.4097 118.5707 117.1772 117.3746 119.0793 114.177 122.7953 116.6384 120.562 117.4599 124.7321 117.7253 109.8747 108.5688 109.2974 110.0192 111.0788 107.9432 114.577 122.5473 122.8733 109.7732 110.4068 112.5935 107.7933 107.7645 108.3569 109.898 110.825 111.9216 107.5068 108.1263 108.4204 111.7818 110.7828 110.8309 108.5062 108.2803 106.4683 111.7836 110.1832 110.371 108.0142 107.9162 108.4668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 4 4 5 5 13 13 2 2 13 13 2 2 13 13 1 1 1 11 11 11 2 2 2 14 14 14 18 18 18 2 2 2 8 8 8 14 14 14 9 9 16 16 1 1 5 5 16 16 1 1 1 5 5 5 9 9 9 1 1 4 4 15 15 1 1 1 4 4 4 6 6 6 5 5 19 19 6 6 6 17 17 17 6 6 6 8 8 8 3 3 7 7 10 10 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 18 18 18 18 18 18 18 18 18 5 5 5 5 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 8 8 17 17 17 17 17 17 9 9 9 9 9 9 3 11 3 11 3 11 9 16 9 16 6 15 6 15 8 14 18 8 14 18 7 9 10 7 9 10 7 9 10 29 30 31 29 30 31 29 30 31 6 15 6 15 8 12 8 12 8 12 23 24 25 23 24 25 23 24 25 7 19 7 19 7 19 20 21 22 20 21 22 20 21 22 8 17 8 17 3 9 10 3 9 10 26 27 28 26 27 28 4 12 4 12 4 12 11.8628 -165.0132 -59.7256 123.3983 157.3717 -19.5044 -6.7125 137.2525 -151.221 -7.256 3.435 -140.0604 145.7974 2.3019 20.091 138.5662 -104.7058 -163.0386 -44.5634 72.1646 64.6454 -55.7155 -173.2294 -52.4021 -172.763 69.7231 -172.7004 66.9387 -50.5752 62.1793 -57.935 -177.703 -62.1403 177.7453 57.9774 177.4731 57.3588 -62.4092 3.5326 148.187 -142.0631 2.5912 -31.3154 148.1391 34.7855 -145.76 -177.151 2.3036 -92.1181 149.1996 28.0353 -163.6342 77.6835 -43.4808 51.419 -67.2634 171.5724 47.719 -131.5311 -21.3935 159.3564 -167.7381 13.0118 89.531 -151.7694 -30.5198 158.74 -82.5603 38.6893 -55.5318 63.1678 -175.5825 -1.9221 -178.5303 177.2994 0.6913 -79.5267 39.9519 159.4132 97.3245 -143.1969 -23.7357 0.4486 -120.6999 121.3423 -176.1514 62.7001 -55.2576 63.2653 -116.1873 -57.0059 123.5416 -178.3607 2.1868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00176 0.00182 0.00281 0.00300 0.00540 0.00951 0.01272 0.01412 0.01685 0.01788 0.01994 0.02274 0.02570 0.03337 0.03556 0.03885 0.04009 0.04160 0.04215 0.04267 0.04306 0.04368 0.04407 0.04513 0.04802 0.05307 0.05452 0.05490 0.05837 0.06529 0.07860 0.08463 0.09986 0.10807 0.11282 0.11474 0.11852 0.11904 0.11942 0.12180 0.13133 0.13915 0.14032 0.14254 0.14511 0.14863 0.15034 0.15154 0.15789 0.17338 0.18039 0.19278 0.19836 0.20509 0.21697 0.23883 0.24393 0.24623 0.26688 0.28590 0.29748 0.30728 0.31379 0.32016 0.33425 0.33621 0.33816 0.33901 0.34151 0.34377 0.34429 0.34509 0.34594 0.34700 0.34712 0.34852 0.34976 0.35001 0.35124 0.35288 0.35689 0.35981 0.36052 0.57084 0.88398 0.89011 Angle between quadratic step and forces= 75.45 degrees. 1 2 0.00027830 0.00000014 0.00000013 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.81096 2.88548 2.87866 2.06678 2.87653 2.29171 2.91829 2.08272 2.88796 2.88054 2.81386 2.84013 2.81887 2.85059 2.53182 2.06769 2.85554 2.81796 2.85986 2.07711 2.29094 2.08095 2.08167 2.07345 2.07897 2.07981 2.07376 2.07757 2.08481 2.08554 2.08186 2.07749 2.07950 2.11519 2.11912 1.97634 2.03036 2.00404 2.06539 2.10675 2.10974 1.94993 1.85596 1.89776 1.89749 1.96404 1.89481 1.99221 2.10189 1.97823 2.13384 2.01428 2.06945 2.04513 2.04857 2.07833 1.99277 2.14318 2.03572 2.10420 2.05006 2.17699 2.05469 1.91767 1.89488 1.90760 1.92020 1.93869 1.88396 1.99975 2.13885 2.14454 1.91590 1.92696 1.96513 1.88135 1.88085 1.89118 1.91808 1.93426 1.95340 1.87635 1.88716 1.89229 1.95096 1.93353 1.93436 1.89379 1.88985 1.85822 1.95099 1.92306 1.92634 1.88520 1.88349 1.89310 0.20704 -2.88002 -1.04241 2.15371 2.74665 -0.34042 -0.11716 2.39551 -2.63930 -0.12664 0.05995 -2.44452 2.54464 0.04018 0.35065 2.41844 -1.82746 -2.84556 -0.77778 1.25951 1.12827 -0.97242 -3.02342 -0.91459 -3.01528 1.21690 -3.01419 1.16830 -0.88270 1.08523 -1.01116 -3.10150 -1.08455 3.10224 1.01190 3.09749 1.00110 -1.08925 0.06166 2.58635 -2.47947 0.04523 -0.54656 2.58551 0.60712 -2.54399 -3.09187 0.04020 -1.60776 2.60402 0.48931 -2.85595 1.35583 -0.75888 0.89743 -1.17397 2.99450 0.83285 -2.29565 -0.37339 2.78129 -2.92758 0.22710 1.56261 -2.64888 -0.53267 2.77054 -1.44095 0.67526 -0.96921 1.10249 -3.06449 -0.03355 -3.11594 3.09446 0.01206 -1.38800 0.69729 2.78228 1.69863 -2.49926 -0.41427 0.00783 -2.10661 2.11782 -3.07442 1.09432 -0.96443 1.10419 -2.02785 -0.99494 2.15621 -3.11298 0.03817 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00005 -0.00012 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00009 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00007 -0.00008 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00005 0.00010 -0.00002 -0.00004 0.00003 -0.00002 -0.00000 0.00005 0.00004 -0.00009 0.00002 -0.00000 0.00006 -0.00009 -0.00010 0.00009 0.00000 0.00004 -0.00004 0.00005 -0.00005 -0.00000 0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00001 0.00002 -0.00006 -0.00000 0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00006 0.00003 -0.00006 -0.00010 -0.00009 -0.00013 -0.00008 0.00004 0.00010 0.00022 0.00014 -0.00013 0.00013 -0.00013 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00009 -0.00005 -0.00008 -0.00006 -0.00002 -0.00005 -0.00013 -0.00010 -0.00011 -0.00007 -0.00004 -0.00006 -0.00003 0.00001 -0.00001 0.00007 -0.00007 0.00010 -0.00004 0.00006 0.00006 0.00001 0.00001 -0.00006 -0.00006 -0.00020 -0.00024 -0.00018 -0.00012 -0.00015 -0.00010 -0.00009 -0.00012 -0.00007 -0.00020 -0.00023 -0.00014 -0.00018 0.00005 0.00001 0.00111 0.00117 0.00119 0.00108 0.00114 0.00116 0.00089 0.00095 0.00097 0.00013 0.00009 0.00017 0.00013 -0.00006 -0.00006 -0.00009 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00013 -0.00011 -0.00011 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00002 -0.00005 -0.00012 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00009 -0.00010 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00007 -0.00008 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00005 0.00010 -0.00002 -0.00004 0.00003 -0.00002 -0.00000 0.00005 0.00004 -0.00009 0.00002 -0.00000 0.00006 -0.00009 -0.00010 0.00009 0.00000 0.00004 -0.00004 0.00005 -0.00005 -0.00000 0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00002 0.00004 -0.00001 0.00002 -0.00006 -0.00000 0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00005 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00006 0.00003 -0.00006 -0.00010 -0.00009 -0.00013 -0.00008 0.00004 0.00010 0.00022 0.00014 -0.00013 0.00013 -0.00013 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00009 -0.00005 -0.00008 -0.00006 -0.00002 -0.00005 -0.00013 -0.00010 -0.00011 -0.00007 -0.00004 -0.00006 -0.00003 0.00001 -0.00001 0.00007 -0.00007 0.00010 -0.00004 0.00006 0.00006 0.00001 0.00001 -0.00006 -0.00006 -0.00020 -0.00024 -0.00018 -0.00012 -0.00015 -0.00010 -0.00009 -0.00012 -0.00007 -0.00020 -0.00023 -0.00014 -0.00018 0.00005 0.00001 0.00111 0.00117 0.00119 0.00108 0.00114 0.00116 0.00089 0.00095 0.00097 0.00013 0.00009 0.00017 0.00013 -0.00006 -0.00006 -0.00009 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00013 -0.00011 -0.00011 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 2.81098 2.88543 2.87854 2.06679 2.87653 2.29170 2.91832 2.08273 2.88796 2.88063 2.81376 2.84013 2.81888 2.85058 2.53182 2.06770 2.85551 2.81799 2.85989 2.07712 2.29096 2.08097 2.08169 2.07348 2.07899 2.07983 2.07377 2.07758 2.08482 2.08555 2.08188 2.07751 2.07952 2.11520 2.11919 1.97627 2.03033 2.00407 2.06540 2.10671 2.10977 1.94988 1.85607 1.89774 1.89744 1.96407 1.89480 1.99221 2.10194 1.97827 2.13375 2.01430 2.06945 2.04519 2.04848 2.07823 1.99285 2.14318 2.03576 2.10417 2.05011 2.17694 2.05469 1.91769 1.89490 1.90762 1.92015 1.93868 1.88397 1.99976 2.13889 2.14449 1.91592 1.92700 1.96512 1.88137 1.88078 1.89118 1.91813 1.93421 1.95342 1.87638 1.88714 1.89227 1.95098 1.93354 1.93433 1.89377 1.88981 1.85827 1.95100 1.92305 1.92638 1.88517 1.88348 1.89310 0.20711 -2.88000 -1.04247 2.15361 2.74656 -0.34055 -0.11723 2.39555 -2.63921 -0.12642 0.06009 -2.44464 2.54478 0.04005 0.35062 2.41839 -1.82748 -2.84555 -0.77779 1.25952 1.12825 -0.97240 -3.02344 -0.91468 -3.01533 1.21682 -3.01425 1.16828 -0.88275 1.08510 -1.01125 -3.10162 -1.08462 3.10220 1.01184 3.09746 1.00111 -1.08926 0.06173 2.58628 -2.47937 0.04519 -0.54650 2.58557 0.60713 -2.54398 -3.09193 0.04014 -1.60797 2.60379 0.48913 -2.85608 1.35568 -0.75898 0.89734 -1.17409 2.99443 0.83265 -2.29589 -0.37353 2.78112 -2.92753 0.22711 1.56372 -2.64771 -0.53148 2.77162 -1.43981 0.67641 -0.96832 1.10344 -3.06353 -0.03342 -3.11585 3.09462 0.01219 -1.38807 0.69723 2.78219 1.69860 -2.49928 -0.41433 0.00776 -2.10668 2.11770 -3.07453 1.09422 -0.96459 1.10419 -2.02785 -0.99494 2.15620 -3.11294 0.03821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001916 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.091988e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 55 1058.4841215530 31 31 31 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) -0.0352948033 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.487496 0.000000 2.584430 1.522193 0.000000 1.526932 2.626173 3.013454 0.000000 1.523321 2.625916 3.279238 1.524315 0.000000 2.592114 3.013345 3.152464 2.576755 1.491683 0.000000 3.115937 3.028171 2.500975 2.962767 2.486987 1.339782 0.000000 2.843133 2.538108 1.544293 2.526264 2.846201 2.438346 1.511087 0.000000 2.531563 2.911752 2.482661 1.489028 2.517842 2.801783 2.477786 1.513375 0.000000 3.908371 3.477767 2.171382 3.444616 3.891840 3.334621 2.164775 1.099161 2.126825 0.000000 2.350681 1.212720 2.383821 3.717599 3.561493 3.945297 4.031760 3.657251 4.111700 4.513756 0.000000 3.613073 3.998471 3.404075 2.372604 3.592234 3.878274 3.446607 2.398265 1.212312 2.510481 5.161453 0.000000 1.093694 2.166214 3.502607 2.238114 2.217104 3.481410 4.170030 3.922252 3.465853 4.970412 2.562125 4.425875 0.000000 3.369264 2.115577 1.102128 3.966176 3.915638 3.450114 2.667447 2.166083 3.432590 2.555066 2.580423 4.346507 4.244932 0.000000 2.587482 3.866603 4.745549 2.614210 1.508466 2.518675 3.772186 4.332828 3.844266 5.348223 4.564123 4.759386 2.694595 5.326452 0.000000 2.629624 3.882640 4.367438 1.502930 2.651034 3.885886 4.379524 3.886542 2.529134 4.653649 4.831123 2.806677 2.794796 5.386235 3.060598 0.000000 4.546669 4.216240 3.434015 4.440224 3.889805 2.509034 1.491201 2.569770 3.766210 2.660172 5.049235 4.530745 5.583210 3.163530 5.017015 5.824626 0.000000 3.487719 2.479282 1.528242 3.746380 4.464019 4.574212 3.870428 2.555199 3.047251 2.724805 3.033250 3.542488 4.198645 2.150049 5.897601 4.783889 4.709200 0.000000 3.439433 3.875636 4.112553 3.530710 2.210411 1.094174 2.117315 3.454370 3.862535 4.256356 4.634368 4.885103 4.165386 4.225769 2.643476 4.699268 2.760346 5.587307 0.000000 3.086581 4.122912 5.103814 3.506517 2.147555 2.745766 4.068814 4.855001 4.653715 5.888555 4.604142 5.669648 3.107994 5.492994 1.101192 4.108745 5.136884 6.375756 2.515250 0.000000 3.473787 4.743633 5.403699 3.069090 2.155863 2.813708 4.020517 4.698440 4.111126 5.601963 5.552939 4.854963 3.693857 5.990140 1.101575 3.305985 5.138582 6.558804 2.769941 1.779737 0.000000 2.718850 4.133613 5.187975 2.797792 2.179711 3.476115 4.640066 4.939296 4.226095 5.969894 4.718491 5.040279 2.417901 5.880054 1.097225 2.782493 5.977057 6.147397 3.717814 1.775899 1.782884 0.000000 3.151276 4.149089 4.491241 2.143503 3.540042 4.696694 4.962414 4.151262 2.734127 4.771533 5.047569 2.686314 3.272345 5.577350 4.113593 1.100146 6.381611 4.543044 5.607959 5.126708 4.405122 3.769081 0.000000 3.497746 4.751575 5.060180 2.155508 3.080001 4.109701 4.606889 4.272331 2.866084 4.918007 5.776327 2.880593 3.761042 6.041732 3.286280 1.100590 5.949213 5.542275 4.814210 4.387171 3.153699 3.137486 1.774849 0.000000 2.760108 4.152277 4.957862 2.166690 2.868106 4.293016 5.020183 4.684959 3.473431 5.558390 4.906455 3.885934 2.504633 5.927853 2.816991 1.097388 6.490566 5.427392 4.966583 3.786665 3.191700 2.167869 1.779266 1.782931 0.000000 5.018267 4.816408 4.292234 5.002057 4.153159 2.663707 2.156169 3.511078 4.571561 3.732523 5.551030 5.390173 5.972735 3.959031 5.014640 6.347674 1.099402 5.669303 2.453003 4.947234 5.053498 6.056960 7.036127 6.411730 6.900880 0.000000 5.230885 4.980809 4.007969 4.834763 4.521459 3.230655 2.146695 2.876312 3.916283 2.595802 5.910245 4.406907 6.301394 3.853219 5.645219 6.097203 1.103236 5.071241 3.525633 5.902159 5.607597 6.589066 6.581788 6.073178 6.885327 1.787675 0.000000 4.864436 4.190781 3.254779 4.989594 4.512105 3.234865 2.147588 2.823370 4.249691 2.776898 4.846624 5.026932 5.883126 2.664341 5.732671 6.442182 1.103621 4.424959 3.537840 5.778890 6.005940 6.636018 6.894675 6.703888 7.095409 1.785447 1.767887 0.000000 3.356397 2.762849 2.190615 3.360191 4.399553 4.802645 4.263614 2.848218 2.752549 3.084068 3.425778 3.028397 3.947394 3.083576 5.748445 4.106401 5.302040 1.101673 5.873421 6.375983 6.372317 5.844757 3.674195 4.887134 4.773328 6.257306 5.582218 5.206303 0.000000 3.915804 2.703018 2.168747 4.494324 5.089423 5.263050 4.661066 3.505328 4.032305 3.738206 2.791410 4.584431 4.431670 2.468579 6.445194 5.487381 5.444044 1.099362 6.212607 6.811786 7.223309 6.616949 5.218400 6.352602 5.979119 6.336351 5.920499 5.017242 1.780835 0.000000 4.423834 3.446004 2.171927 4.461794 5.199655 5.087152 4.142340 2.793492 3.448258 2.508887 4.024282 3.699520 5.220964 2.504976 6.682969 5.489424 4.706028 1.100426 6.080737 7.181840 7.237380 7.020272 5.203645 6.113314 6.254054 5.747914 4.873352 4.328275 1.780589 1.784918 0.000000 C13H16O2 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 0 188.13789999999995 AuxInfo=1/0/N:17,18,15,16,6,7,3,8,2,1,9,5,4,11,12/CRV:5.3,6.3,9.3,11.3,14.1,15.1/rA:31CC3CCCC3C3CC3HO1O1HHCCCCHHHHHHHHHHHHH/rB:s1;s2;s1;s1s4;s5;s6;s3s7;s4s8;s8;s2;s9;s1;s3;s5;s4;s7;s3;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7258656 0.6286590 0.5937572 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -654.276210897178 -654.276210897 1 6.475571752876e+02 -3.636482171346e+03 1.276207325254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294772268 LenY= 4294678802 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9309 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438587. 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= 42195 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 1.08D+02 4.48D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 2.07D+01 9.31D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 2.22D-01 4.39D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 5.96D-04 1.98D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 1.23D-06 9.51D-05. 68 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 1.49D-09 2.87D-06. 19 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 1.63D-12 1.02D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 1.66D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 555 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.334 1.058 164.413 -9.959 2.872 165.503 197.966 -1.970 175.389 -9.211 0.729 205.500 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3297S Tue Nov 1 20:57:27 2022 -19.19886 -19.19629 -10.31935 -10.31803 -10.27158 -10.25973 -10.25319 -10.25002 -10.24567 -10.24417 -10.23153 -10.22925 -10.22916 -10.22864 -10.22660 -1.06087 -1.05763 -0.93100 -0.85106 -0.80573 -0.75965 -0.73430 -0.72283 -0.70038 -0.67110 -0.63149 -0.61735 -0.57604 -0.53549 -0.52004 -0.49564 -0.48315 -0.46567 -0.45695 -0.45443 -0.44430 -0.43561 -0.43071 -0.41991 -0.41821 -0.41038 -0.40161 -0.39914 -0.39201 -0.38918 -0.38296 -0.37530 -0.36061 -0.35543 -0.34225 -0.32387 -0.30446 -0.26808 -0.25837 -0.23411 -0.02513 -0.00882 0.02335 0.07317 0.08302 0.09694 0.10661 0.11184 0.12121 0.13070 0.13708 0.14609 0.14693 0.14890 0.15932 0.17423 0.17911 0.18491 0.19308 0.20126 0.21140 0.21253 0.22138 0.23029 0.24537 0.27125 0.27407 0.27930 0.28246 0.28892 0.32158 0.32619 0.34802 0.37008 0.39649 0.39863 0.41835 0.43233 0.43609 0.44726 0.46368 0.47471 0.49206 0.49727 0.50271 0.50948 0.52634 0.54047 0.54749 0.58193 0.59090 0.61095 0.61990 0.62399 0.63382 0.63686 0.64093 0.65119 0.65585 0.66153 0.66544 0.67084 0.67303 0.67648 0.68180 0.68356 0.69032 0.69584 0.69759 0.70571 0.71050 0.71313 0.71769 0.72524 0.73240 0.73585 0.74052 0.74330 0.75217 0.75517 0.76256 0.77644 0.77944 0.79428 0.81555 0.82210 0.83538 0.85656 0.86656 0.90074 0.90479 0.92862 0.94259 0.96205 0.98552 0.99394 1.01740 1.06574 1.07722 1.09421 1.12715 1.13146 1.14972 1.15972 1.20633 1.22871 1.23522 1.25138 1.27969 1.31554 1.34306 1.35269 1.36640 1.41882 1.44138 1.45246 1.47926 1.50033 1.50710 1.53130 1.54157 1.54427 1.55664 1.56429 1.56815 1.58097 1.60052 1.61571 1.63972 1.64831 1.66553 1.68609 1.70928 1.71939 1.73352 1.73974 1.74708 1.76429 1.77328 1.78808 1.79370 1.80091 1.81101 1.81739 1.82347 1.83097 1.84108 1.84635 1.85941 1.85968 1.86818 1.88242 1.89141 1.90474 1.91352 1.92191 1.93231 1.94457 1.94732 1.96684 1.97448 1.98864 2.00619 2.02705 2.03186 2.05082 2.07997 2.08989 2.10043 2.11458 2.12491 2.14230 2.15862 2.16278 2.18752 2.22389 2.23982 2.25964 2.26628 2.30297 2.31689 2.32675 2.33426 2.36301 2.38226 2.38875 2.41088 2.42735 2.45179 2.46566 2.47048 2.50063 2.51248 2.52916 2.54062 2.55402 2.56612 2.59242 2.60398 2.62987 2.64978 2.67755 2.68699 2.71838 2.72839 2.74741 2.76478 2.77335 2.78257 2.80290 2.81276 2.82865 2.86728 2.87821 2.90901 2.92490 2.93918 2.95884 2.96289 2.97057 2.97964 3.01039 3.01537 3.02636 3.03467 3.06188 3.11609 3.14404 3.20140 3.21242 3.31643 3.40903 3.44956 3.65203 3.66223 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 31 C C C C C C C C C H O O H H C C C C H H H H H H H H H H H H H -0.061479 0.181965 -0.134567 -0.302538 -0.211146 0.032652 -0.162288 -0.085846 0.206689 0.033359 -0.247156 -0.232553 0.064839 0.063211 0.046576 0.072910 0.033282 0.006784 0.021743 0.061527 0.058786 0.049201 0.053312 0.055182 0.044486 0.050265 0.064597 0.060155 0.056090 0.058192 0.061771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 12 15 16 17 18 C C C C C C C C C O O C C C C 0.003360 0.181965 -0.071356 -0.302538 -0.211146 0.054395 -0.162288 -0.052487 0.206689 -0.247156 -0.232553 0.216090 0.225890 0.208300 0.182836 0.00000 -3.72875300e-01 9.32217909e-01 1.32450298e-01 1.90334219e+02 1.05801975e+00 1.64412855e+02 -9.95854082e+00 2.87186874e+00 1.65503201e+02 -4.3404 -0.0008 0.0010 0.0011 9.7622 16.2738 59.2264 107.8003 119.4600 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 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.2152 107.7818 119.4527 131.2552 141.6745 180.3479 189.7341 218.4785 232.6950 250.8877 268.3134 284.0226 310.1058 313.5673 345.3772 410.8475 450.4784 462.8283 483.3832 497.3881 522.5832 558.0803 621.0850 639.0133 701.7081 737.7617 778.3070 795.5517 842.3180 857.1867 881.0689 936.6537 940.9013 969.0647 993.0293 996.7103 1010.9369 1022.4366 1048.6116 1069.4281 1091.5424 1092.7400 1111.0726 1137.2457 1153.9306 1204.9286 1215.7822 1239.4324 1249.3778 1278.8999 1306.6654 1332.7148 1344.3163 1364.2972 1366.9319 1381.4524 1394.1534 1397.2992 1409.5320 1430.9947 1436.2846 1438.5676 1440.4534 1447.3924 1450.3142 1453.7786 1459.5578 1479.7352 1767.1187 1834.0990 1842.2710 3041.8082 3058.9672 3061.5749 3070.4175 3088.9751 3119.4514 3121.8465 3148.1283 3154.8437 3159.6192 3164.7331 3170.5279 3180.6466 3187.5753 3194.3270 3195.1294 5.2015 5.8299 3.2402 2.8743 1.2023 1.2679 1.1314 1.5204 1.5648 1.9224 2.2598 2.6422 3.4331 2.7684 3.7877 5.1857 4.8970 4.0759 5.7694 3.8825 3.7779 4.1931 3.2557 4.8362 3.7669 3.7076 3.0780 3.2153 3.1302 1.7082 1.9729 2.0305 2.1929 1.5851 1.6020 1.6895 1.5707 1.5949 1.5588 1.7490 1.6234 1.6036 2.7107 2.2171 2.4075 2.2347 1.9530 1.9888 1.5471 1.5941 2.0392 2.0829 1.8755 1.6614 1.8770 1.2852 1.3273 1.8426 2.0862 1.0429 1.1293 1.2052 1.1442 1.1413 1.0507 1.1332 1.0759 2.1717 8.1004 12.0104 12.2017 1.0390 1.0369 1.0390 1.0383 1.0859 1.1018 1.0881 1.1042 1.1042 1.1040 1.1041 1.1049 1.1043 1.1019 1.0929 1.0922 0.0107 0.0399 0.0272 0.0292 0.0142 0.0243 0.0240 0.0428 0.0499 0.0713 0.0959 0.1256 0.1945 0.1604 0.2662 0.5157 0.5855 0.5144 0.7943 0.5659 0.6079 0.7694 0.7400 1.1635 1.0928 1.1890 1.0986 1.1990 1.3085 0.7395 0.9023 1.0496 1.1438 0.8770 0.9308 0.9889 0.9458 0.9823 1.0099 1.1785 1.1396 1.1282 1.9716 1.6895 1.8888 1.9116 1.7008 1.8000 1.4228 1.5362 2.0513 2.1797 1.9969 1.8219 2.0663 1.4451 1.5200 2.1196 2.4421 1.2582 1.3726 1.4695 1.3988 1.4087 1.3021 1.4110 1.3504 2.8016 14.9035 23.8042 24.3992 5.6640 5.7163 5.7381 5.7670 6.1048 6.3172 6.2483 6.4475 6.4754 6.4936 6.5152 6.5440 6.5824 6.5966 6.5703 6.5695 8.3797 1.8746 1.7723 2.0941 0.4735 0.2012 0.6884 1.0277 0.0877 1.8675 0.8707 0.3235 0.9763 2.7012 9.2322 7.1297 7.4729 9.8093 4.0006 9.7530 6.1120 0.8399 3.9840 7.3562 3.0425 5.5561 4.8073 0.0946 3.6823 11.9483 66.6684 18.8696 16.5914 9.2919 5.6234 17.7384 7.3903 1.4868 4.1930 45.7302 32.3644 15.3549 4.7173 4.7467 4.1602 3.8001 31.7122 15.6126 29.7381 51.1565 13.8137 46.0032 22.1625 9.3657 16.4355 9.5263 2.3545 14.2099 20.4066 12.2869 13.3993 4.1492 9.4284 29.8889 9.8019 20.7390 10.9772 34.1993 29.2205 476.8064 257.9637 26.9611 20.8649 25.1075 28.1131 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