Gaussian 16 GINC-EXP-9-53 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:14,16,15,17,2,10,1,9,5,3,8,6,4,11,7/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1/rA:31C3C3CCCC3O1C3C3C3O1HHCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s3;s5;s1;s5;s9;s4;s2;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=8.log nprocshared=16 mem=32GB chk=8.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 16 12 12 12 16 1 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 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 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 -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 2 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 2 3 14 4 18 5 8 12 6 10 17 6 13 15 7 9 11 10 16 19 20 21 22 23 24 25 26 27 28 29 30 31 1.339 1.5066 1.5037 1.5085 1.1002 1.5414 1.5292 1.1176 1.5285 1.514 1.5402 1.5239 1.1202 1.5361 1.2108 1.3641 1.2144 1.3478 1.5176 1.1035 1.1134 1.1136 1.1128 1.1138 1.1139 1.1134 1.1126 1.114 1.114 1.1142 1.1138 1.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 1 1 1 5 5 8 2 2 2 6 6 10 3 3 3 6 6 13 4 4 5 3 3 9 8 8 10 4 4 9 1 1 1 20 20 21 5 5 5 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 14 4 18 18 5 8 12 8 12 12 6 10 17 10 17 17 6 13 15 13 15 15 5 7 7 9 11 11 10 16 16 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.7698 123.8983 119.3101 118.4581 121.3046 120.147 109.6896 109.7293 108.2333 113.0387 107.2938 108.7156 109.057 107.8215 110.0807 107.439 111.143 111.1914 111.3842 107.6809 112.404 104.7505 112.1936 107.9711 115.0918 123.4099 121.4974 121.1579 117.352 121.4901 123.5857 117.5059 118.9084 128.3962 114.373 117.2304 110.1211 109.9298 112.2437 108.6524 107.8554 107.936 111.6369 111.0015 111.2954 107.2576 107.5584 107.8945 113.3113 110.5591 110.6312 106.6222 106.6413 108.8657 111.3775 111.9893 111.1541 107.0034 107.3911 107.6876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 14 14 2 2 2 14 14 14 2 2 2 3 3 3 1 1 1 18 18 18 1 1 1 8 8 8 12 12 12 1 1 5 5 12 12 2 2 10 10 17 17 2 2 6 6 17 17 2 2 2 6 6 6 10 10 10 3 3 13 13 15 15 3 3 3 6 6 6 13 13 13 3 3 11 11 8 8 16 16 8 8 8 10 10 10 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 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 3 3 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 16 16 4 18 4 18 5 8 12 5 8 12 20 21 22 20 21 22 6 10 17 6 10 17 6 13 15 6 13 15 6 13 15 9 11 9 11 9 11 5 7 5 7 5 7 9 19 9 19 9 19 29 30 31 29 30 31 29 30 31 4 7 4 7 4 7 23 24 25 23 24 25 23 24 25 10 16 10 16 4 19 4 19 26 27 28 26 27 28 -2.0046 -178.5554 176.2824 -0.2684 -49.0307 75.7133 -165.7941 132.5999 -102.6561 15.8364 120.4482 -119.8721 0.2735 -61.3058 58.3739 178.5196 48.7593 -67.6065 170.9402 -134.6487 108.9855 -12.4679 50.1382 -64.1808 177.0234 -72.6678 173.0132 54.2174 167.4909 53.1719 -65.6239 -59.8666 120.1215 62.9174 -117.0945 -178.0604 1.9277 -42.9724 136.6701 73.6374 -106.7201 -164.5103 15.1323 56.0787 -124.1318 -61.3391 118.4504 176.8387 -3.3717 58.6832 178.4677 -61.0286 179.6211 -60.5943 59.9093 -60.738 59.0465 179.5502 -4.5435 175.8065 111.5849 -68.0651 -131.5434 48.8065 172.5353 52.9219 -67.2693 -61.0141 179.3725 59.1813 53.9099 -65.7036 174.1053 0.5991 -179.4811 -179.3885 0.5313 0.0457 -179.7387 -179.873 0.3426 179.856 60.233 -60.4454 -0.2204 -119.8433 119.4783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1049.4895277730 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 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00248 0.00280 0.00404 0.00535 0.00719 0.01128 0.01275 0.01540 0.01727 0.01782 0.01879 0.02230 0.03365 0.03877 0.04387 0.04769 0.04889 0.05438 0.05489 0.05548 0.05574 0.05614 0.05740 0.06162 0.06975 0.07049 0.07073 0.07130 0.07309 0.09133 0.10622 0.11925 0.15041 0.15485 0.15854 0.15986 0.15997 0.15998 0.16000 0.16000 0.16006 0.16014 0.16029 0.16039 0.16050 0.16149 0.16252 0.18219 0.19763 0.22544 0.23565 0.24864 0.25183 0.25458 0.25764 0.27026 0.28531 0.28725 0.28957 0.29071 0.29221 0.30160 0.30478 0.30989 0.31607 0.31979 0.32009 0.32155 0.32168 0.32183 0.32193 0.32201 0.32219 0.32234 0.32238 0.32278 0.32310 0.32573 0.33172 0.33597 0.33945 0.39563 0.50634 0.54514 0.99425 1.00729 -2.56404968e-09 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 2.52602 2.86372 2.81657 2.86136 2.06831 2.90561 2.87202 2.07552 2.92195 2.86025 2.87241 2.86702 2.08833 2.87643 2.27938 2.81353 2.29908 2.55201 2.82784 2.07248 2.08506 2.08499 2.07740 2.07677 2.07886 2.08157 2.07621 2.08196 2.08137 2.07928 2.07568 2.07822 2.03299 2.18691 2.06328 2.09940 2.12835 2.05544 1.91710 1.90933 1.92396 1.97064 1.90129 1.84015 1.88284 1.96235 1.95335 1.79536 1.93289 1.93034 1.96395 1.84668 1.99554 1.80586 1.94797 1.88898 2.01840 2.12792 2.13682 2.08067 2.10455 2.09780 2.14898 2.00952 2.12468 2.23043 2.00482 2.04738 1.93391 1.92840 1.95233 1.85736 1.89546 1.89334 1.91999 1.93345 1.94575 1.89334 1.88153 1.88814 1.94121 1.93694 1.93108 1.89895 1.89843 1.85468 1.92179 1.93589 1.93153 1.89698 1.89147 1.88501 -0.02960 3.11390 3.11028 -0.02940 -0.83657 1.33562 -2.93177 2.30661 -1.80439 0.21141 2.09804 -2.13097 -0.01974 -1.04529 1.00889 3.12012 0.82209 -1.14535 2.95267 -2.32134 1.99442 -0.19076 0.84478 -1.11524 3.09092 -1.29147 3.03170 0.95468 2.95370 0.99368 -1.08334 -1.16374 1.99739 0.97685 -2.14521 3.05074 -0.07132 -0.73473 2.41577 1.34242 -1.79026 -2.87789 0.27262 0.86147 -2.31745 -1.15936 1.94490 3.05916 -0.11976 1.10728 -3.07542 -0.98353 -3.07424 -0.97375 1.11814 -1.09545 1.00504 3.09693 -0.05923 3.07340 1.92588 -1.22468 -2.32994 0.80269 3.09521 1.00202 -1.10165 -0.93381 -3.02700 1.15252 1.04221 -1.05098 3.12854 0.13016 -3.01066 -3.03089 0.11148 0.01690 -3.08658 -3.12552 0.05419 3.12592 1.00922 -1.04522 -0.01490 -2.13161 2.09715 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00000 -0.00002 0.00005 -0.00003 0.00003 -0.00008 0.00004 -0.00003 0.00009 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00000 0.00003 0.00002 0.00002 0.00004 0.00004 0.00013 0.00004 0.00005 0.00015 0.00006 0.00007 -0.00010 -0.00014 -0.00010 -0.00011 -0.00015 -0.00010 -0.00016 -0.00020 -0.00015 -0.00006 -0.00008 -0.00007 -0.00009 -0.00005 -0.00008 -0.00024 -0.00025 -0.00019 -0.00020 -0.00015 -0.00016 -0.00008 -0.00006 -0.00006 -0.00004 -0.00010 -0.00008 0.00004 0.00003 0.00004 -0.00009 -0.00010 -0.00009 0.00002 0.00001 0.00002 0.00023 0.00024 0.00026 0.00027 0.00023 0.00024 0.00007 0.00011 0.00010 0.00009 0.00012 0.00011 0.00009 0.00012 0.00011 0.00003 0.00008 0.00006 0.00010 0.00005 0.00003 0.00000 -0.00002 0.00005 0.00008 0.00005 0.00010 0.00013 0.00009 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 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-0.00003 0.00004 -0.00008 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00001 -0.00005 0.00000 0.00003 0.00006 -0.00002 0.00002 0.00005 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00003 0.00012 0.00008 0.00005 0.00019 0.00014 0.00011 -0.00012 -0.00016 -0.00013 -0.00011 -0.00016 -0.00012 -0.00017 -0.00021 -0.00017 -0.00008 -0.00004 -0.00009 -0.00005 -0.00008 -0.00004 -0.00024 -0.00025 -0.00019 -0.00020 -0.00016 -0.00018 -0.00018 -0.00015 -0.00014 -0.00011 -0.00015 -0.00012 0.00008 0.00006 0.00008 -0.00004 -0.00006 -0.00004 0.00002 0.00000 0.00002 0.00024 0.00025 0.00025 0.00027 0.00025 0.00026 0.00002 0.00005 0.00004 0.00003 0.00006 0.00005 0.00005 0.00008 0.00007 0.00001 0.00010 -0.00003 0.00006 0.00014 0.00011 0.00004 0.00002 0.00006 0.00008 0.00003 0.00015 0.00017 0.00012 2.52603 2.86373 2.81658 2.86136 2.06831 2.90562 2.87200 2.07553 2.92194 2.86023 2.87241 2.86704 2.08833 2.87643 2.27937 2.81354 2.29907 2.55201 2.82784 2.07248 2.08506 2.08498 2.07740 2.07678 2.07886 2.08157 2.07622 2.08196 2.08137 2.07928 2.07568 2.07822 2.03299 2.18689 2.06330 2.09940 2.12830 2.05548 1.91708 1.90931 1.92395 1.97069 1.90125 1.84019 1.88276 1.96240 1.95333 1.79541 1.93288 1.93034 1.96397 1.84667 1.99553 1.80589 1.94796 1.88896 2.01838 2.12794 2.13683 2.08063 2.10456 2.09782 2.14899 2.00952 2.12468 2.23045 2.00481 2.04737 1.93391 1.92839 1.95232 1.85739 1.89545 1.89333 1.91999 1.93344 1.94576 1.89331 1.88154 1.88815 1.94123 1.93695 1.93108 1.89892 1.89840 1.85471 1.92178 1.93591 1.93154 1.89696 1.89147 1.88501 -0.02960 3.11383 3.11029 -0.02945 -0.83657 1.33565 -2.93170 2.30659 -1.80437 0.21146 2.09804 -2.13095 -0.01973 -1.04528 1.00892 3.12015 0.82221 -1.14527 2.95272 -2.32115 1.99456 -0.19065 0.84466 -1.11540 3.09080 -1.29158 3.03155 0.95456 2.95353 0.99348 -1.08351 -1.16382 1.99735 0.97676 -2.14526 3.05066 -0.07136 -0.73497 2.41552 1.34223 -1.79046 -2.87805 0.27244 0.86130 -2.31760 -1.15950 1.94480 3.05901 -0.11988 1.10736 -3.07536 -0.98345 -3.07427 -0.97381 1.11810 -1.09542 1.00505 3.09695 -0.05899 3.07365 1.92613 -1.22442 -2.32969 0.80295 3.09523 1.00206 -1.10161 -0.93378 -3.02694 1.15257 1.04227 -1.05089 3.12861 0.13016 -3.01056 -3.03092 0.11154 0.01704 -3.08646 -3.12548 0.05420 3.12598 1.00930 -1.04518 -0.01475 -2.13144 2.09727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000764 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.856907e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 2 3 14 4 18 5 8 12 6 10 17 6 13 15 7 9 11 10 16 19 20 21 22 23 24 25 26 27 28 29 30 31 1.3367 1.5154 1.4905 1.5142 1.0945 1.5376 1.5198 1.0983 1.5462 1.5136 1.52 1.5172 1.1051 1.5221 1.2062 1.4889 1.2166 1.3505 1.4964 1.0967 1.1034 1.1033 1.0993 1.099 1.1001 1.1015 1.0987 1.1017 1.1014 1.1003 1.0984 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 1 1 1 5 5 8 2 2 2 6 6 10 3 3 3 6 6 13 4 4 5 3 3 9 8 8 10 4 4 9 1 1 1 20 20 21 5 5 5 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 14 4 18 18 5 8 12 8 12 12 6 10 17 10 17 17 6 13 15 13 15 15 5 7 7 9 11 11 10 16 16 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.4818 125.3006 118.2175 120.2869 121.9453 117.7678 109.842 109.3965 110.2345 112.9092 108.9356 105.4328 107.8787 112.4341 111.9186 102.8665 110.7463 110.6006 112.5258 105.8068 114.3363 103.4682 111.6102 108.2304 115.646 121.921 122.4309 119.2134 120.5817 120.1954 123.1277 115.1371 121.7351 127.7941 114.8677 117.306 110.8048 110.489 111.8602 106.4189 108.6018 108.4802 110.0072 110.7784 111.4831 108.4802 107.8039 108.1827 111.2233 110.9785 110.643 108.8018 108.7723 106.2654 110.1104 110.9182 110.6685 108.6891 108.3732 108.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 2 2 2 14 14 14 2 2 2 3 3 3 1 1 1 18 18 18 1 1 1 8 8 8 12 12 12 1 1 5 5 12 12 2 2 10 10 17 17 2 2 6 6 17 17 2 2 2 6 6 6 10 10 10 3 3 13 13 15 15 3 3 3 6 6 6 13 13 13 3 3 11 11 8 8 16 16 8 8 8 10 10 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 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 3 3 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 16 4 18 4 18 5 8 12 5 8 12 20 21 22 20 21 22 6 10 17 6 10 17 6 13 15 6 13 15 6 13 15 9 11 9 11 9 11 5 7 5 7 5 7 9 19 9 19 9 19 29 30 31 29 30 31 29 30 31 4 7 4 7 4 7 23 24 25 23 24 25 23 24 25 10 16 10 16 4 19 4 19 26 27 28 26 27 -1.6958 178.4136 178.2061 -1.6845 -47.9321 76.5253 -167.9778 132.1588 -103.3838 12.113 120.2091 -122.0955 -1.1307 -59.8906 57.8049 178.7696 47.1021 -65.6235 169.1754 -133.0027 114.2716 -10.9295 48.4022 -63.8983 177.0969 -73.9957 173.7038 54.6991 169.2344 56.934 -62.0708 -66.6774 114.4418 55.9695 -122.9113 174.7945 -4.0862 -42.0972 138.4137 76.9149 -102.5742 -164.8909 15.6199 49.3588 -132.78 -66.4264 111.4348 175.2772 -6.8617 63.4425 -176.2083 -56.3519 -176.1409 -55.7917 64.0648 -62.7644 57.5848 177.4412 -3.3936 176.0928 110.3446 -70.169 -133.4955 45.9908 177.3423 57.4113 -63.12 -53.5033 -173.4343 66.0344 59.7145 -60.2165 179.2522 7.4574 -172.4979 -173.6575 6.3872 0.9683 -176.8478 -179.0793 3.1046 179.1022 57.824 -59.8864 -0.8538 -122.132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0355968416 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:14,16,15,17,2,10,1,9,5,3,8,6,4,11,7/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1/rA:31C3C3CCCC3O1C3C3C3O1HHCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s3;s5;s1;s5;s9;s4;s2;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.338979 0.000000 1.506625 2.424878 0.000000 2.448138 1.508490 2.736859 0.000000 2.492171 2.858726 1.541449 2.575654 0.000000 2.868786 2.473365 2.532033 1.528501 1.523867 0.000000 4.034149 3.517814 3.670436 2.416708 2.390861 1.210808 0.000000 2.482726 3.089886 1.529214 3.043157 2.561163 3.173324 4.262933 0.000000 3.039608 3.065412 2.521514 2.577484 3.150059 3.107427 4.079521 1.364142 0.000000 2.996992 2.442461 2.906907 1.513979 3.126735 2.452648 3.311291 2.389893 1.347797 0.000000 3.383463 4.199117 2.349381 4.257302 3.436205 4.288673 5.324605 1.214358 2.250812 3.491125 0.000000 2.138334 3.326347 1.117551 3.827176 2.156195 3.465507 4.510088 2.164287 3.417550 3.992165 2.446095 0.000000 2.746154 3.178036 2.163311 3.198645 1.120241 2.108649 2.713987 3.500330 4.190171 4.065780 4.288084 2.411178 0.000000 1.503744 2.509987 2.597948 3.874263 3.745823 4.317435 5.441531 3.497206 4.233568 4.360044 4.043683 2.624642 3.725318 0.000000 3.872163 4.307602 2.557478 3.758430 1.536125 2.539745 2.940115 3.014601 3.629416 3.900508 3.517785 2.819920 2.162522 5.034180 0.000000 4.449097 4.470551 3.899392 3.931468 4.548773 4.494209 5.322149 2.464997 1.517599 2.469254 2.717176 4.627034 5.625985 5.470132 4.708157 0.000000 3.741581 2.498675 4.254621 1.540246 3.904332 2.531211 2.801559 4.531122 3.829250 2.519997 5.737557 5.321558 4.341760 5.004456 5.012232 4.942177 0.000000 2.129361 1.100205 3.453311 2.270024 3.904191 3.387980 4.281026 4.073915 3.939998 3.201150 5.131132 4.250689 4.071943 2.766518 5.382290 5.219473 2.649071 0.000000 4.007415 3.256194 4.009532 2.211079 4.131372 3.228941 3.824210 3.358981 2.096540 1.103538 4.347141 5.089002 5.059155 5.311447 4.783223 2.609583 2.563621 3.781058 0.000000 2.157049 3.231304 2.896038 4.506096 3.819496 4.620088 5.652314 4.068353 4.989925 5.144323 4.510276 2.576092 3.509218 1.113411 5.024582 6.279412 5.645005 3.534371 6.156564 0.000000 2.154744 3.226088 2.872025 4.466785 4.278916 4.971876 6.153455 3.361788 4.180969 4.598867 3.612727 2.733992 4.435026 1.113586 5.371707 5.191445 5.688493 3.529940 5.522081 1.809101 0.000000 2.183193 2.672999 3.546980 4.172554 4.560470 4.852843 5.918033 4.363603 4.867006 4.777311 4.990246 3.713111 4.482167 1.112759 5.955288 6.066394 5.020170 2.460165 5.598302 1.799356 1.800419 0.000000 4.691892 4.962771 3.528657 4.266929 2.204989 2.830123 2.762267 4.080195 4.539259 4.595484 4.621563 3.787612 2.482532 5.873272 1.113805 5.593233 5.288749 5.982501 5.369483 5.774300 6.328515 6.731323 0.000000 4.189740 4.908529 2.773092 4.622172 2.197022 3.508769 3.995437 3.258703 4.179026 4.696773 3.414384 2.582448 2.551042 5.094194 1.113890 5.159759 5.972829 5.975993 5.641860 4.929686 5.303443 6.114492 1.793722 0.000000 4.235518 4.555316 2.890561 3.787292 2.200385 2.810345 3.203862 2.755373 3.104011 3.519573 3.185335 3.319459 3.104386 5.485656 1.113416 3.922963 5.016074 5.644164 4.267426 5.663303 5.682666 6.392481 1.796802 1.800722 0.000000 5.103383 4.848664 4.727549 4.122899 5.211425 4.846597 5.531762 3.417282 2.208473 2.614213 3.815880 5.569012 6.289538 6.188810 5.417041 1.112603 4.813003 5.470249 2.265552 7.063820 5.991290 6.650855 6.184437 6.010145 4.586712 0.000000 5.088246 5.240098 4.236181 4.588229 4.716763 4.825718 5.538787 2.782895 2.175230 3.203183 2.738849 4.829992 5.819602 6.133728 4.506904 1.114041 5.654222 6.096032 3.381227 6.820040 5.833284 6.853133 5.346328 4.867703 3.571824 1.785527 0.000000 4.639973 4.808840 4.243475 4.586331 5.187735 5.283061 6.222782 2.785450 2.176110 3.201819 2.736174 4.823017 6.200976 5.392013 5.444504 1.113993 5.626013 5.450185 3.381207 6.256308 4.910147 5.945441 6.417594 5.741240 4.750258 1.785710 1.812358 0.000000 4.069669 2.761985 4.806112 2.205665 4.752851 3.507947 3.902277 4.916688 4.086889 2.802805 6.080435 5.869675 5.220646 5.155963 5.910793 5.022673 1.114216 2.565206 2.599930 5.940182 5.751857 4.989972 6.294243 6.819011 5.839048 4.763697 5.883136 5.559039 0.000000 4.625918 3.482266 4.867689 2.213072 4.307051 2.818935 2.714277 4.968456 4.110588 2.798659 6.140937 5.953910 4.840188 5.981583 5.137835 5.031688 1.113823 3.748291 2.543614 6.598064 6.611999 6.082847 5.273552 6.187499 4.994134 4.744729 5.617501 5.858747 1.791064 0.000000 3.998216 2.777396 4.643387 2.202877 4.132317 2.800930 2.865006 5.225817 4.730990 3.493503 6.438512 5.615612 4.284854 5.128832 5.333414 5.956515 1.114270 2.732942 3.666287 5.615307 5.973938 5.043518 5.471463 6.267893 5.542787 5.900247 6.638089 6.615837 1.795897 1.798988 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:14,16,15,17,2,10,1,9,5,3,8,6,4,11,7/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1/rA:31C3C3CCCC3O1C3C3C3O1HHCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s3;s5;s1;s5;s9;s4;s2;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7404722 0.6000290 0.5713003 -19.20675 -19.18978 -10.32582 -10.30520 -10.26464 -10.26437 -10.25227 -10.24481 -10.24367 -10.24039 -10.23347 -10.23238 -10.23057 -10.23020 -10.23008 -1.06660 -1.05732 -0.89818 -0.83190 -0.81094 -0.78814 -0.71857 -0.70041 -0.69346 -0.67249 -0.64829 -0.61272 -0.56335 -0.53127 -0.52612 -0.50406 -0.49754 -0.46734 -0.46192 -0.44579 -0.43725 -0.43036 -0.42532 -0.41768 -0.41154 -0.40585 -0.39410 -0.39353 -0.38910 -0.38460 -0.37287 -0.37036 -0.35577 -0.35383 -0.34714 -0.33607 -0.29844 -0.27060 -0.25723 -0.23636 -0.06420 -0.01642 0.02999 0.07504 0.07910 0.08891 0.09337 0.10237 0.10951 0.11675 0.13067 0.13286 0.14235 0.15181 0.15598 0.15891 0.16717 0.17036 0.17358 0.18431 0.19746 0.23111 0.23814 0.24056 0.24673 0.25636 0.26547 0.27394 0.28463 0.29186 0.30879 0.34093 0.36194 0.37099 0.39458 0.41468 0.43211 0.44141 0.45049 0.45531 0.46033 0.47203 0.47857 0.48563 0.50730 0.52787 0.54066 0.55536 0.56422 0.57579 0.58572 0.59112 0.61256 0.62088 0.62167 0.62730 0.64253 0.64510 0.65086 0.65908 0.66367 0.66749 0.67299 0.67589 0.68149 0.68451 0.68825 0.69116 0.69670 0.70479 0.71117 0.71263 0.71423 0.72308 0.72342 0.72794 0.72878 0.73826 0.74174 0.74773 0.76402 0.77231 0.77999 0.79102 0.80884 0.81341 0.83925 0.84147 0.87798 0.88534 0.90358 0.90613 0.93772 0.95568 0.97104 1.00488 1.01798 1.05492 1.09825 1.10283 1.12007 1.13117 1.16649 1.19790 1.20772 1.23224 1.24284 1.25643 1.27848 1.28183 1.32225 1.33908 1.36275 1.39302 1.41324 1.43895 1.45545 1.47973 1.50391 1.52592 1.52923 1.54404 1.54636 1.55957 1.56210 1.57507 1.58133 1.61466 1.62293 1.63449 1.65241 1.67098 1.68336 1.72576 1.72937 1.74463 1.75783 1.76101 1.76181 1.77374 1.78190 1.79886 1.80360 1.80647 1.81432 1.82183 1.82948 1.83820 1.84811 1.86076 1.86604 1.87567 1.88473 1.89130 1.89942 1.91836 1.92395 1.92814 1.93885 1.95111 1.97186 1.98054 1.99288 2.00385 2.01417 2.04521 2.05434 2.06859 2.07051 2.09280 2.09844 2.12130 2.12607 2.15851 2.18799 2.19217 2.22321 2.25848 2.26809 2.27785 2.30566 2.32503 2.33283 2.35593 2.36356 2.38443 2.39660 2.41121 2.42149 2.43264 2.44884 2.45981 2.47305 2.51467 2.52339 2.54071 2.56138 2.58596 2.59649 2.63008 2.65230 2.65959 2.69477 2.70407 2.71507 2.72076 2.74557 2.75274 2.76819 2.78650 2.79988 2.81408 2.84302 2.87590 2.88188 2.90845 2.92649 2.93116 2.93743 2.94960 2.95080 2.98954 3.00785 3.01559 3.06459 3.07745 3.09292 3.18785 3.20457 3.26793 3.31437 3.40395 3.49756 3.65528 3.69249 1-A. -0.9957 1.3653 -2.3083 2.8608 -105.5802 -82.4294 -85.2857 -2.6216 3.9105 4.1509 -14.4817 8.6690 5.8127 -2.6216 3.9105 4.1509 -16.8133 1.9331 6.6020 8.7364 8.1599 -22.9271 3.0639 2.5981 -5.8251 -4.3713 -1573.1242 -1091.9082 -977.6035 -15.8607 4.9677 6.6675 6.1674 10.7011 6.3377 -422.3607 -409.0252 -335.5980 14.0521 5.1077 -8.5365 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:14,16,15,17,2,10,1,9,5,3,8,6,4,11,7/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1/rA:31C3C3CCCC3O1C3C3C3O1HHCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s3;s5;s1;s5;s9;s4;s2;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.336711 0.000000 1.515416 2.426898 0.000000 2.474073 1.514168 2.776808 0.000000 2.498484 2.852913 1.537580 2.592925 0.000000 2.876982 2.474082 2.540333 1.546232 1.517162 0.000000 4.039251 3.514000 3.676712 2.412061 2.391542 1.206195 0.000000 2.477108 3.087360 1.519807 3.092187 2.548193 3.191917 4.278906 0.000000 3.134031 3.110102 2.595240 2.572930 3.119076 3.055540 3.989022 1.488859 0.000000 3.099510 2.516514 2.979357 1.513580 3.096015 2.392500 3.199834 2.497626 1.350467 0.000000 3.370409 4.178680 2.381476 4.302415 3.493976 4.346489 5.390709 1.216620 2.349240 3.578759 0.000000 2.157339 3.333498 1.098320 3.856462 2.160204 3.468499 4.515876 2.098693 3.463375 4.039229 2.432241 0.000000 2.713913 3.137975 2.123933 3.179877 1.105099 2.074611 2.704131 3.457682 4.149981 4.015645 4.320029 2.413003 0.000000 1.490466 2.512146 2.579510 3.891006 3.726285 4.304137 5.424810 3.475118 4.357593 4.482485 3.999601 2.626839 3.667668 0.000000 3.883602 4.297566 2.570992 3.769213 1.522142 2.513903 2.908726 3.039311 3.591452 3.849355 3.655485 2.830151 2.142575 5.020924 0.000000 4.531128 4.528368 3.920929 3.935662 4.459393 4.413305 5.190701 2.519686 1.496428 2.487769 2.756372 4.610165 5.531324 5.604681 4.584498 0.000000 3.756621 2.514245 4.271913 1.520011 3.893549 2.523164 2.770796 4.569179 3.802770 2.494061 5.766472 5.331711 4.298493 5.019686 4.984073 4.946678 0.000000 2.129068 1.094501 3.455023 2.243844 3.881480 3.360256 4.241468 4.084193 4.004347 3.282977 5.114107 4.264555 4.009242 2.792146 5.354257 5.325697 2.638261 0.000000 4.133433 3.369926 4.070899 2.211291 4.054372 3.120383 3.626042 3.470584 2.094135 1.096712 4.441808 5.124604 4.964801 5.483489 4.654497 2.658154 2.549772 3.932249 0.000000 2.146423 3.230212 2.866929 4.514551 3.794778 4.595831 5.626842 4.030992 5.088259 5.235363 4.474363 2.585593 3.454897 1.103365 4.998631 6.372011 5.645692 3.547762 6.279004 0.000000 2.142438 3.236389 2.846965 4.500145 4.249967 4.962826 6.139121 3.343865 4.347416 4.759074 3.550099 2.699910 4.362733 1.103327 5.357374 5.383297 5.724904 3.576140 5.747917 1.767185 0.000000 2.156417 2.673242 3.520401 4.180577 4.536033 4.837610 5.900437 4.333206 4.980053 4.899952 4.920531 3.704603 4.421142 1.099311 5.931374 6.212138 5.040742 2.495509 5.793764 1.788779 1.787383 0.000000 4.658314 4.882384 3.511296 4.177512 2.160864 2.712863 2.628833 4.061398 4.403236 4.419712 4.735586 3.808118 2.471796 5.831565 1.098980 5.370919 5.146173 5.873707 5.085399 5.740599 6.289443 6.670748 0.000000 4.225721 4.914484 2.819684 4.647542 2.171442 3.469378 3.929293 3.347629 4.235970 4.711640 3.653037 2.635552 2.487208 5.106622 1.100083 5.138310 5.946911 5.964717 5.586196 4.914320 5.328428 6.109665 1.784480 0.000000 4.234554 4.558550 2.874748 3.837338 2.181363 2.835038 3.239447 2.756066 3.043507 3.488788 3.272839 3.258255 3.076121 5.451307 1.101518 3.763125 5.048587 5.639022 4.167271 5.608109 5.641938 6.356600 1.778025 1.783194 0.000000 5.194031 4.924899 4.738991 4.119457 5.093245 4.736143 5.352061 3.465527 2.153312 2.607512 3.841916 5.541329 6.165536 6.344138 5.240984 1.098685 4.821896 5.608691 2.302573 7.167332 6.210530 6.833965 5.883177 5.930151 4.390298 0.000000 5.100553 5.253007 4.189597 4.593100 4.580074 4.733047 5.410134 2.786630 2.152577 3.224978 2.753773 4.723295 5.669448 6.172650 4.339143 1.101725 5.672248 6.152123 3.430673 6.810966 5.917464 6.906321 5.102097 4.785716 3.374794 1.789176 0.000000 4.729439 4.862525 4.267023 4.572287 5.109194 5.203094 6.095788 2.796642 2.148146 3.210191 2.701206 4.821209 6.124592 5.560809 5.337187 1.101415 5.612960 5.565246 3.436884 6.390516 5.145882 6.125387 6.223444 5.748556 4.585462 1.788594 1.762572 0.000000 4.099136 2.795005 4.819217 2.161298 4.730513 3.481782 3.849477 4.931841 4.039595 2.764813 6.066544 5.879556 5.178968 5.210847 5.863231 5.022624 1.100307 2.612123 2.613373 5.983098 5.826786 5.064853 6.131483 6.791071 5.833321 4.784596 5.895075 5.542072 0.000000 4.608397 3.469815 4.844771 2.170050 4.231662 2.743446 2.594737 4.996130 4.054616 2.734643 6.172168 5.913845 4.724913 5.964316 5.044173 5.016131 1.098400 3.722404 2.469434 6.550827 6.626515 6.077719 5.044863 6.093312 4.990234 4.731584 5.631972 5.825755 1.786531 0.000000 3.968459 2.747351 4.633096 2.167929 4.125616 2.807065 2.882557 5.231412 4.691169 3.454855 6.441335 5.607797 4.248082 5.086348 5.312698 5.940171 1.099747 2.649576 3.635425 5.568313 5.945288 5.000734 5.358518 6.225530 5.582763 5.889558 6.627934 6.584207 1.784083 1.778373 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:14,16,15,17,2,10,1,9,5,3,8,6,4,11,7/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1/rA:31C3C3CCCC3O1C3C3C3O1HHCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s3;s5;s1;s5;s9;s4;s2;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7361911 0.6111049 0.5595925 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 -3.91722300e-01 5.37158521e-01 -9.08173199e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 6 6 6 6 6 8 6 6 6 8 1 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010005161 -0.010570495 -0.000516571 -0.011111871 0.005358257 -0.003633541 -0.014027801 0.006521424 0.005141824 0.002205145 -0.023766241 0.002104390 0.001642503 0.004858897 0.001480640 0.000586021 0.014917603 0.008142982 -0.002280341 -0.005255163 -0.007872711 -0.066021873 0.068249801 -0.000110406 0.071587231 -0.070204296 0.002678098 0.007592629 -0.009578068 0.012019489 0.003135071 0.012310919 -0.016683045 0.012155519 -0.007978211 -0.001727240 0.006874814 -0.003515533 -0.006749303 0.000357860 -0.000804132 0.001387777 0.003110102 0.003537881 0.002910932 0.002466638 -0.000357457 -0.003594847 0.005511623 -0.002735736 0.003713827 0.004047678 0.002854244 0.002517052 -0.002755619 0.004130400 0.000674329 0.003525345 -0.003246392 -0.005402201 -0.002590501 0.000907518 0.006751138 0.005196307 0.006865003 0.000182995 -0.002399136 -0.004789272 -0.007943730 0.002680685 -0.007818223 0.003054621 -0.006545745 0.001638559 0.003353884 -0.008252590 0.005209812 0.003004812 -0.006828943 -0.005399677 -0.002981119 0.003535724 0.005082021 0.006763369 -0.000450252 0.009108348 0.002072549 -0.008494560 0.002058903 -0.003362749 0.005553499 0.002409308 -0.007377244 0.071587231 0.015680100 (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 -654.270207267738 -654.270208833439 -0.000001565701 -654.270208859835 -0.000000026397 -654.270208864535 -0.000000004700 -654.270208866486 -0.000000001951 -654.270208866695 -0.000000000209 -654.270208866697 -0.000000000002 -654.270208867 7 6.475573079381e+02 -3.615593376116e+03 1.265901347188e+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) PT5086.800S Tue Nov 1 21:21:10 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 O C C C O H H C C C C H H H H H H H H H H H H H H -0.141698 -0.047389 -0.034261 -0.297954 -0.135176 0.167449 -0.232390 0.087108 -0.093386 0.013002 -0.243859 0.031209 0.094649 0.016239 -0.020149 0.002362 0.021535 0.040457 0.057377 0.067250 0.067341 0.053519 0.062839 0.061079 0.058939 0.048122 0.065888 0.065951 0.054181 0.055359 0.054408 -0.00000 -19.20507 -19.19799 -10.32428 -10.31785 -10.26120 -10.25663 -10.25019 -10.24757 -10.24753 -10.24522 -10.23418 -10.22923 -10.22611 -10.22540 -10.22365 -1.06835 -1.05804 -0.89374 -0.83131 -0.80789 -0.79053 -0.72247 -0.70498 -0.69782 -0.67176 -0.63055 -0.61440 -0.56488 -0.52961 -0.52368 -0.50660 -0.49722 -0.46992 -0.45971 -0.44789 -0.43508 -0.43090 -0.42607 -0.42047 -0.41551 -0.41257 -0.40059 -0.39794 -0.39170 -0.38671 -0.37382 -0.37016 -0.35975 -0.35493 -0.34906 -0.33625 -0.29674 -0.27324 -0.25456 -0.23850 -0.05585 -0.01124 0.02928 0.06530 0.07693 0.09003 0.09562 0.10404 0.11323 0.11811 0.13472 0.13533 0.14632 0.15296 0.15834 0.16220 0.17153 0.17427 0.17692 0.18892 0.19891 0.23229 0.24051 0.24285 0.24587 0.25332 0.26245 0.27212 0.28548 0.29335 0.30229 0.34047 0.35556 0.37406 0.39502 0.40910 0.41600 0.43554 0.44954 0.45458 0.46305 0.47164 0.47356 0.48454 0.50505 0.52833 0.53571 0.55736 0.56206 0.58123 0.58784 0.59663 0.62040 0.62196 0.62781 0.63145 0.64496 0.65229 0.66129 0.66507 0.66729 0.66994 0.67502 0.67934 0.68201 0.68639 0.69022 0.69586 0.69811 0.70667 0.70993 0.71638 0.71985 0.72147 0.72692 0.73032 0.73399 0.73783 0.74134 0.74865 0.76745 0.77391 0.77805 0.78717 0.80932 0.81311 0.83228 0.85049 0.87276 0.88293 0.90010 0.91499 0.93497 0.96021 0.97144 1.00205 1.01550 1.05452 1.10199 1.10361 1.11684 1.13566 1.15778 1.20019 1.20702 1.22276 1.23871 1.24814 1.27327 1.28224 1.32084 1.34744 1.37232 1.40360 1.42173 1.44195 1.45095 1.47682 1.50374 1.53059 1.53835 1.55038 1.55127 1.56215 1.56880 1.57574 1.59180 1.60097 1.62213 1.63265 1.64782 1.67398 1.67466 1.71954 1.74123 1.74648 1.76242 1.76612 1.77220 1.77374 1.77845 1.80104 1.80680 1.81473 1.81763 1.82022 1.82949 1.84194 1.85093 1.85820 1.87326 1.87657 1.88563 1.89533 1.90446 1.90686 1.92577 1.92881 1.94166 1.95268 1.98057 1.98692 1.99585 2.01301 2.03658 2.05094 2.06072 2.07944 2.08989 2.10069 2.11117 2.12374 2.13755 2.15767 2.19023 2.20484 2.22528 2.24622 2.26974 2.28855 2.31445 2.32550 2.35036 2.35414 2.36640 2.39082 2.39323 2.42996 2.43534 2.44436 2.46175 2.46789 2.47249 2.51832 2.54116 2.56091 2.57640 2.59898 2.61663 2.64819 2.66128 2.67037 2.69205 2.70471 2.72045 2.72424 2.76384 2.76652 2.78369 2.80226 2.80791 2.82502 2.84469 2.87968 2.89119 2.91759 2.94308 2.95593 2.95738 2.96046 2.96830 3.00506 3.01357 3.02779 3.06619 3.08816 3.10718 3.18076 3.20527 3.25203 3.30299 3.41116 3.44147 3.65945 3.66603 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 O C C C O H H C C C C H H H H H H H H H H H H H H -0.143944 -0.035985 -0.019601 -0.299392 -0.115413 0.140600 -0.232174 0.122190 -0.152762 0.003760 -0.238600 0.025730 0.089878 0.037460 -0.000609 0.019296 0.047640 0.037143 0.050842 0.063394 0.062436 0.050596 0.057593 0.056138 0.055835 0.047423 0.059936 0.063318 0.049486 0.051092 0.046695 -0.00000 -3.51470721e-01 6.25951264e-01 -6.25825250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8933 1.5910 -1.5907 2.4207 -104.9181 -81.8404 -86.0756 -2.3299 5.3635 3.8465 -13.9734 9.1043 4.8691 -2.3299 5.3635 3.8465 -18.3838 3.4934 8.3741 8.8412 8.2138 -18.5700 4.6089 3.2088 -5.9577 -3.9464 -1571.6725 -1137.1266 -940.2214 -15.5174 12.1237 10.9265 4.8391 9.6076 5.7189 -425.1698 -398.7078 -338.6050 12.4731 6.0819 -7.8890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -654.2702089 9.004E-9 3.92E-6 6.7141773,3.9987136,-10.7128909,-1.8394317,-2.6305985,3.5048358 C01 [X(C13H16O2)] -0.6451829 -0.7002925 0.0182562 0.000001041 0.000003856 -0.000001411 0.000008122 -0.000004212 0.000009607 0.000008355 -0.000000043 -0.000010616 -0.000000718 0.000000337 -0.000010478 -0.000003110 0.000000078 0.000004425 0.000004600 -0.000000414 0.000011706 -0.000004729 0.000001348 -0.000006112 -0.000002922 0.000001268 -0.000009004 -0.000007317 -0.000007002 0.000000961 0.000002533 0.000004238 0.000004069 0.000001895 -0.000004390 0.000004037 -0.000001178 0.000000857 0.000001595 0.000000019 0.000003195 -0.000004115 -0.000002553 0.000001443 -0.000003679 0.000000096 -0.000003836 -0.000005686 -0.000003411 0.000003445 0.000001424 -0.000002818 0.000004649 0.000003004 -0.000005527 0.000003998 0.000001506 0.000000465 0.000001562 0.000003689 -0.000000171 -0.000000899 -0.000000101 0.000001267 -0.000003157 -0.000000130 -0.000000379 -0.000001067 0.000000998 0.000000331 0.000003662 -0.000001700 0.000000155 0.000002157 -0.000002547 0.000000486 0.000000537 -0.000002253 0.000002195 -0.000003980 -0.000000553 0.000003093 -0.000004323 0.000001175 0.000000776 -0.000007005 0.000000934 0.000000310 0.000001112 0.000003049 0.000000766 0.000000273 0.000003199 -0.000001672 0.000002312 0.000003007 188.13789999999995 AuxInfo=1/0/N:14,16,15,17,2,10,1,9,5,3,8,6,4,11,7/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1/rA:31C3C3CCCC3O1C3C3C3O1HHCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s3;s5;s1;s5;s9;s4;s2;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-9-53 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:14,16,15,17,2,10,1,9,5,3,8,6,4,11,7/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1/rA:31C3C3CCCC3O1C3C3C3O1HHCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s3;s5;s1;s5;s9;s4;s2;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/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 16 12 12 12 16 1 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 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 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 5.6000000 3.6000000 3.6000000 3.6000000 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 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: "8.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 2 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 2 3 14 4 18 5 8 12 6 10 17 6 13 15 7 9 11 10 16 19 20 21 22 23 24 25 26 27 28 29 30 31 1.3367 1.5154 1.4905 1.5142 1.0945 1.5376 1.5198 1.0983 1.5462 1.5136 1.52 1.5172 1.1051 1.5221 1.2062 1.4889 1.2166 1.3505 1.4964 1.0967 1.1034 1.1033 1.0993 1.099 1.1001 1.1015 1.0987 1.1017 1.1014 1.1003 1.0984 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 4 1 1 1 5 5 8 2 2 2 6 6 10 3 3 3 6 6 13 4 4 5 3 3 9 8 8 10 4 4 9 1 1 1 20 20 21 5 5 5 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 14 4 18 18 5 8 12 8 12 12 6 10 17 10 17 17 6 13 15 13 15 15 5 7 7 9 11 11 10 16 16 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.4818 125.3006 118.2175 120.2869 121.9453 117.7678 109.842 109.3965 110.2345 112.9092 108.9356 105.4328 107.8787 112.4341 111.9186 102.8665 110.7463 110.6006 112.5258 105.8068 114.3363 103.4682 111.6102 108.2304 115.646 121.921 122.4309 119.2134 120.5817 120.1954 123.1277 115.1371 121.7351 127.7941 114.8677 117.306 110.8048 110.489 111.8602 106.4189 108.6018 108.4802 110.0072 110.7784 111.4831 108.4802 107.8039 108.1827 111.2233 110.9785 110.643 108.8018 108.7723 106.2654 110.1104 110.9182 110.6685 108.6891 108.3732 108.0031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 14 14 2 2 2 14 14 14 2 2 2 3 3 3 1 1 1 18 18 18 1 1 1 8 8 8 12 12 12 1 1 5 5 12 12 2 2 10 10 17 17 2 2 6 6 17 17 2 2 2 6 6 6 10 10 10 3 3 13 13 15 15 3 3 3 6 6 6 13 13 13 3 3 11 11 8 8 16 16 8 8 8 10 10 10 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 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 3 3 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 16 16 4 18 4 18 5 8 12 5 8 12 20 21 22 20 21 22 6 10 17 6 10 17 6 13 15 6 13 15 6 13 15 9 11 9 11 9 11 5 7 5 7 5 7 9 19 9 19 9 19 29 30 31 29 30 31 29 30 31 4 7 4 7 4 7 23 24 25 23 24 25 23 24 25 10 16 10 16 4 19 4 19 26 27 28 26 27 28 -1.6958 178.4136 178.2061 -1.6845 -47.9321 76.5253 -167.9778 132.1588 -103.3838 12.113 120.2091 -122.0955 -1.1307 -59.8906 57.8049 178.7696 47.1021 -65.6235 169.1754 -133.0027 114.2716 -10.9295 48.4022 -63.8983 177.0969 -73.9957 173.7038 54.6991 169.2344 56.934 -62.0708 -66.6774 114.4418 55.9695 -122.9113 174.7945 -4.0862 -42.0972 138.4137 76.9149 -102.5742 -164.8909 15.6199 49.3588 -132.78 -66.4264 111.4348 175.2772 -6.8617 63.4425 -176.2083 -56.3519 -176.1409 -55.7917 64.0648 -62.7644 57.5848 177.4412 -3.3936 176.0928 110.3446 -70.169 -133.4955 45.9908 177.3423 57.4113 -63.12 -53.5033 -173.4343 66.0344 59.7145 -60.2165 179.2522 7.4574 -172.4979 -173.6575 6.3872 0.9683 -176.8478 -179.0793 3.1046 179.1022 57.824 -59.8864 -0.8538 -122.132 120.1576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00206 0.00212 0.00253 0.00306 0.00315 0.00408 0.00885 0.00976 0.01368 0.01669 0.01728 0.01902 0.02016 0.03261 0.03712 0.03836 0.04036 0.04105 0.04239 0.04318 0.04367 0.04385 0.04682 0.04903 0.05284 0.05323 0.05357 0.05415 0.05499 0.05892 0.07957 0.08757 0.09749 0.11004 0.11450 0.11800 0.11901 0.12008 0.12046 0.12173 0.13305 0.13929 0.14010 0.14134 0.14538 0.14644 0.14811 0.15547 0.17130 0.17553 0.18087 0.18476 0.19063 0.20167 0.22015 0.22600 0.24843 0.26652 0.26878 0.27858 0.30418 0.31087 0.31704 0.33085 0.33300 0.33444 0.33693 0.33854 0.34293 0.34403 0.34439 0.34657 0.34762 0.34832 0.34845 0.34913 0.34993 0.35096 0.35181 0.35240 0.35404 0.35664 0.36055 0.53121 0.58426 0.86793 0.90335 Angle between quadratic step and forces= 68.86 degrees. 1 2 0.00014162 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.52602 2.86372 2.81657 2.86136 2.06831 2.90561 2.87202 2.07552 2.92195 2.86025 2.87241 2.86702 2.08833 2.87643 2.27938 2.81353 2.29908 2.55201 2.82784 2.07248 2.08506 2.08499 2.07740 2.07677 2.07886 2.08157 2.07621 2.08196 2.08137 2.07928 2.07568 2.07822 2.03299 2.18691 2.06328 2.09940 2.12835 2.05544 1.91710 1.90933 1.92396 1.97064 1.90129 1.84015 1.88284 1.96235 1.95335 1.79536 1.93289 1.93034 1.96395 1.84668 1.99554 1.80586 1.94797 1.88898 2.01840 2.12792 2.13682 2.08067 2.10455 2.09780 2.14898 2.00952 2.12468 2.23043 2.00482 2.04738 1.93391 1.92840 1.95233 1.85736 1.89546 1.89334 1.91999 1.93345 1.94575 1.89334 1.88153 1.88814 1.94121 1.93694 1.93108 1.89895 1.89843 1.85468 1.92179 1.93589 1.93153 1.89698 1.89147 1.88501 -0.02960 3.11390 3.11028 -0.02940 -0.83657 1.33562 -2.93177 2.30661 -1.80439 0.21141 2.09804 -2.13097 -0.01974 -1.04529 1.00889 3.12012 0.82209 -1.14535 2.95267 -2.32134 1.99442 -0.19076 0.84478 -1.11524 3.09092 -1.29147 3.03170 0.95468 2.95370 0.99368 -1.08334 -1.16374 1.99739 0.97685 -2.14521 3.05074 -0.07132 -0.73473 2.41577 1.34242 -1.79026 -2.87789 0.27262 0.86147 -2.31745 -1.15936 1.94490 3.05916 -0.11976 1.10728 -3.07542 -0.98353 -3.07424 -0.97375 1.11814 -1.09545 1.00504 3.09693 -0.05923 3.07340 1.92588 -1.22468 -2.32994 0.80269 3.09521 1.00202 -1.10165 -0.93381 -3.02700 1.15252 1.04221 -1.05098 3.12854 0.13016 -3.01066 -3.03089 0.11148 0.01690 -3.08658 -3.12552 0.05419 3.12592 1.00922 -1.04522 -0.01490 -2.13161 2.09715 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00005 -0.00002 -0.00003 -0.00000 0.00006 -0.00004 0.00004 -0.00009 0.00006 -0.00001 0.00004 -0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00010 -0.00001 -0.00009 0.00001 0.00005 0.00008 0.00000 0.00004 0.00007 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 0.00014 0.00011 0.00007 0.00022 0.00019 0.00014 -0.00014 -0.00019 -0.00016 -0.00013 -0.00018 -0.00014 -0.00019 -0.00024 -0.00020 -0.00009 -0.00002 -0.00010 -0.00003 -0.00009 -0.00002 -0.00026 -0.00027 -0.00021 -0.00022 -0.00019 -0.00020 -0.00027 -0.00023 -0.00021 -0.00018 -0.00023 -0.00019 0.00010 0.00007 0.00009 -0.00003 -0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00027 0.00028 0.00028 0.00029 0.00028 0.00030 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00005 0.00004 -0.00003 0.00012 -0.00010 0.00006 0.00024 0.00020 0.00008 0.00004 0.00006 0.00007 0.00002 0.00021 0.00022 0.00017 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00005 -0.00002 -0.00003 -0.00000 0.00006 -0.00004 0.00004 -0.00009 0.00006 -0.00001 0.00004 -0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00010 -0.00001 -0.00009 0.00001 0.00005 0.00008 0.00000 0.00004 0.00007 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 0.00014 0.00011 0.00007 0.00022 0.00019 0.00014 -0.00014 -0.00019 -0.00016 -0.00013 -0.00018 -0.00014 -0.00019 -0.00024 -0.00020 -0.00009 -0.00002 -0.00010 -0.00003 -0.00009 -0.00002 -0.00026 -0.00027 -0.00021 -0.00022 -0.00019 -0.00020 -0.00027 -0.00023 -0.00021 -0.00018 -0.00023 -0.00019 0.00010 0.00007 0.00009 -0.00003 -0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00027 0.00028 0.00028 0.00029 0.00028 0.00030 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00005 0.00004 -0.00003 0.00012 -0.00010 0.00006 0.00024 0.00020 0.00008 0.00004 0.00006 0.00007 0.00002 0.00021 0.00022 0.00017 2.52603 2.86372 2.81658 2.86134 2.06831 2.90563 2.87200 2.07553 2.92196 2.86023 2.87241 2.86704 2.08833 2.87643 2.27937 2.81353 2.29907 2.55201 2.82784 2.07248 2.08506 2.08498 2.07740 2.07678 2.07886 2.08157 2.07622 2.08196 2.08137 2.07928 2.07568 2.07822 2.03299 2.18688 2.06331 2.09941 2.12829 2.05549 1.91708 1.90930 1.92395 1.97070 1.90124 1.84019 1.88275 1.96241 1.95334 1.79540 1.93288 1.93035 1.96398 1.84666 1.99552 1.80590 1.94795 1.88897 2.01838 2.12794 2.13683 2.08063 2.10457 2.09782 2.14900 2.00952 2.12467 2.23045 2.00480 2.04737 1.93392 1.92839 1.95231 1.85738 1.89545 1.89333 1.92000 1.93345 1.94576 1.89331 1.88154 1.88815 1.94123 1.93697 1.93108 1.89893 1.89840 1.85471 1.92178 1.93591 1.93154 1.89696 1.89147 1.88501 -0.02961 3.11381 3.11028 -0.02949 -0.83656 1.33567 -2.93168 2.30661 -1.80434 0.21149 2.09805 -2.13094 -0.01972 -1.04528 1.00893 3.12014 0.82223 -1.14523 2.95274 -2.32112 1.99460 -0.19061 0.84463 -1.11543 3.09077 -1.29160 3.03153 0.95454 2.95351 0.99345 -1.08354 -1.16383 1.99736 0.97675 -2.14524 3.05065 -0.07134 -0.73500 2.41550 1.34221 -1.79048 -2.87808 0.27242 0.86120 -2.31768 -1.15957 1.94473 3.05893 -0.11995 1.10738 -3.07534 -0.98343 -3.07427 -0.97380 1.11811 -1.09543 1.00504 3.09695 -0.05896 3.07368 1.92616 -1.22439 -2.32965 0.80299 3.09519 1.00202 -1.10165 -0.93382 -3.02698 1.15253 1.04224 -1.05093 3.12858 0.13012 -3.01054 -3.03099 0.11153 0.01714 -3.08637 -3.12544 0.05423 3.12599 1.00929 -1.04520 -0.01469 -2.13139 2.09731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000856 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.369630e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 2 3 14 4 18 5 8 12 6 10 17 6 13 15 7 9 11 10 16 19 20 21 22 23 24 25 26 27 28 29 30 31 1.3367 1.5154 1.4905 1.5142 1.0945 1.5376 1.5198 1.0983 1.5462 1.5136 1.52 1.5172 1.1051 1.5221 1.2062 1.4889 1.2166 1.3505 1.4964 1.0967 1.1034 1.1033 1.0993 1.099 1.1001 1.1015 1.0987 1.1017 1.1014 1.1003 1.0984 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 1 1 1 5 5 8 2 2 2 6 6 10 3 3 3 6 6 13 4 4 5 3 3 9 8 8 10 4 4 9 1 1 1 20 20 21 5 5 5 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 14 4 18 18 5 8 12 8 12 12 6 10 17 10 17 17 6 13 15 13 15 15 5 7 7 9 11 11 10 16 16 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.4818 125.3006 118.2175 120.2869 121.9453 117.7678 109.842 109.3965 110.2345 112.9092 108.9356 105.4328 107.8787 112.4341 111.9186 102.8665 110.7463 110.6006 112.5258 105.8068 114.3363 103.4682 111.6102 108.2304 115.646 121.921 122.4309 119.2134 120.5817 120.1954 123.1277 115.1371 121.7351 127.7941 114.8677 117.306 110.8048 110.489 111.8602 106.4189 108.6018 108.4802 110.0072 110.7784 111.4831 108.4802 107.8039 108.1827 111.2233 110.9785 110.643 108.8018 108.7723 106.2654 110.1104 110.9182 110.6685 108.6891 108.3732 108.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 2 2 2 14 14 14 2 2 2 3 3 3 1 1 1 18 18 18 1 1 1 8 8 8 12 12 12 1 1 5 5 12 12 2 2 10 10 17 17 2 2 6 6 17 17 2 2 2 6 6 6 10 10 10 3 3 13 13 15 15 3 3 3 6 6 6 13 13 13 3 3 11 11 8 8 16 16 8 8 8 10 10 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 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 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 3 3 3 3 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 16 4 18 4 18 5 8 12 5 8 12 20 21 22 20 21 22 6 10 17 6 10 17 6 13 15 6 13 15 6 13 15 9 11 9 11 9 11 5 7 5 7 5 7 9 19 9 19 9 19 29 30 31 29 30 31 29 30 31 4 7 4 7 4 7 23 24 25 23 24 25 23 24 25 10 16 10 16 4 19 4 19 26 27 28 26 27 -1.6958 178.4136 178.2061 -1.6845 -47.9321 76.5253 -167.9778 132.1588 -103.3838 12.113 120.2091 -122.0955 -1.1307 -59.8906 57.8049 178.7696 47.1021 -65.6235 169.1754 -133.0027 114.2716 -10.9295 48.4022 -63.8983 177.0969 -73.9957 173.7038 54.6991 169.2344 56.934 -62.0708 -66.6774 114.4418 55.9695 -122.9113 174.7945 -4.0862 -42.0972 138.4137 76.9149 -102.5742 -164.8909 15.6199 49.3588 -132.78 -66.4264 111.4348 175.2772 -6.8617 63.4425 -176.2083 -56.3519 -176.1409 -55.7917 64.0648 -62.7644 57.5848 177.4412 -3.3936 176.0928 110.3446 -70.169 -133.4955 45.9908 177.3423 57.4113 -63.12 -53.5033 -173.4343 66.0344 59.7145 -60.2165 179.2522 7.4574 -172.4979 -173.6575 6.3872 0.9683 -176.8478 -179.0793 3.1046 179.1022 57.824 -59.8864 -0.8538 -122.132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 55 1047.9069382079 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) -0.0356446360 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.336711 0.000000 1.515416 2.426898 0.000000 2.474073 1.514168 2.776808 0.000000 2.498484 2.852913 1.537580 2.592925 0.000000 2.876982 2.474082 2.540333 1.546232 1.517162 0.000000 4.039251 3.514000 3.676712 2.412061 2.391542 1.206195 0.000000 2.477108 3.087360 1.519807 3.092187 2.548193 3.191917 4.278906 0.000000 3.134031 3.110102 2.595240 2.572930 3.119076 3.055540 3.989022 1.488859 0.000000 3.099510 2.516514 2.979357 1.513580 3.096015 2.392500 3.199834 2.497626 1.350467 0.000000 3.370409 4.178680 2.381476 4.302415 3.493976 4.346489 5.390709 1.216620 2.349240 3.578759 0.000000 2.157339 3.333498 1.098320 3.856462 2.160204 3.468499 4.515876 2.098693 3.463375 4.039229 2.432241 0.000000 2.713913 3.137975 2.123933 3.179877 1.105099 2.074611 2.704131 3.457682 4.149981 4.015645 4.320029 2.413003 0.000000 1.490466 2.512146 2.579510 3.891006 3.726285 4.304137 5.424810 3.475118 4.357593 4.482485 3.999601 2.626839 3.667668 0.000000 3.883602 4.297566 2.570992 3.769213 1.522142 2.513903 2.908726 3.039311 3.591452 3.849355 3.655485 2.830151 2.142575 5.020924 0.000000 4.531128 4.528368 3.920929 3.935662 4.459393 4.413305 5.190701 2.519686 1.496428 2.487769 2.756372 4.610165 5.531324 5.604681 4.584498 0.000000 3.756621 2.514245 4.271913 1.520011 3.893549 2.523164 2.770796 4.569179 3.802770 2.494061 5.766472 5.331711 4.298493 5.019686 4.984073 4.946678 0.000000 2.129068 1.094501 3.455023 2.243844 3.881480 3.360256 4.241468 4.084193 4.004347 3.282977 5.114107 4.264555 4.009242 2.792146 5.354257 5.325697 2.638261 0.000000 4.133433 3.369926 4.070899 2.211291 4.054372 3.120383 3.626042 3.470584 2.094135 1.096712 4.441808 5.124604 4.964801 5.483489 4.654497 2.658154 2.549772 3.932249 0.000000 2.146423 3.230212 2.866929 4.514551 3.794778 4.595831 5.626842 4.030992 5.088259 5.235363 4.474363 2.585593 3.454897 1.103365 4.998631 6.372011 5.645692 3.547762 6.279004 0.000000 2.142438 3.236389 2.846965 4.500145 4.249967 4.962826 6.139121 3.343865 4.347416 4.759074 3.550099 2.699910 4.362733 1.103327 5.357374 5.383297 5.724904 3.576140 5.747917 1.767185 0.000000 2.156417 2.673242 3.520401 4.180577 4.536033 4.837610 5.900437 4.333206 4.980053 4.899952 4.920531 3.704603 4.421142 1.099311 5.931374 6.212138 5.040742 2.495509 5.793764 1.788779 1.787383 0.000000 4.658314 4.882384 3.511296 4.177512 2.160864 2.712863 2.628833 4.061398 4.403236 4.419712 4.735586 3.808118 2.471796 5.831565 1.098980 5.370919 5.146173 5.873707 5.085399 5.740599 6.289443 6.670748 0.000000 4.225721 4.914484 2.819684 4.647542 2.171442 3.469378 3.929293 3.347629 4.235970 4.711640 3.653037 2.635552 2.487208 5.106622 1.100083 5.138310 5.946911 5.964717 5.586196 4.914320 5.328428 6.109665 1.784480 0.000000 4.234554 4.558550 2.874748 3.837338 2.181363 2.835038 3.239447 2.756066 3.043507 3.488788 3.272839 3.258255 3.076121 5.451307 1.101518 3.763125 5.048587 5.639022 4.167271 5.608109 5.641938 6.356600 1.778025 1.783194 0.000000 5.194031 4.924899 4.738991 4.119457 5.093245 4.736143 5.352061 3.465527 2.153312 2.607512 3.841916 5.541329 6.165536 6.344138 5.240984 1.098685 4.821896 5.608691 2.302573 7.167332 6.210530 6.833965 5.883177 5.930151 4.390298 0.000000 5.100553 5.253007 4.189597 4.593100 4.580074 4.733047 5.410134 2.786630 2.152577 3.224978 2.753773 4.723295 5.669448 6.172650 4.339143 1.101725 5.672248 6.152123 3.430673 6.810966 5.917464 6.906321 5.102097 4.785716 3.374794 1.789176 0.000000 4.729439 4.862525 4.267023 4.572287 5.109194 5.203094 6.095788 2.796642 2.148146 3.210191 2.701206 4.821209 6.124592 5.560809 5.337187 1.101415 5.612960 5.565246 3.436884 6.390516 5.145882 6.125387 6.223444 5.748556 4.585462 1.788594 1.762572 0.000000 4.099136 2.795005 4.819217 2.161298 4.730513 3.481782 3.849477 4.931841 4.039595 2.764813 6.066544 5.879556 5.178968 5.210847 5.863231 5.022624 1.100307 2.612123 2.613373 5.983098 5.826786 5.064853 6.131483 6.791071 5.833321 4.784596 5.895075 5.542072 0.000000 4.608397 3.469815 4.844771 2.170050 4.231662 2.743446 2.594737 4.996130 4.054616 2.734643 6.172168 5.913845 4.724913 5.964316 5.044173 5.016131 1.098400 3.722404 2.469434 6.550827 6.626515 6.077719 5.044863 6.093312 4.990234 4.731584 5.631972 5.825755 1.786531 0.000000 3.968459 2.747351 4.633096 2.167929 4.125616 2.807065 2.882557 5.231412 4.691169 3.454855 6.441335 5.607797 4.248082 5.086348 5.312698 5.940171 1.099747 2.649576 3.635425 5.568313 5.945288 5.000734 5.358518 6.225530 5.582763 5.889558 6.627934 6.584207 1.784083 1.778373 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:14,16,15,17,2,10,1,9,5,3,8,6,4,11,7/CRV:5.3,6.3,7.3,8.3,11.3,12.3,14.1,15.1/rA:31C3C3CCCC3O1C3C3C3O1HHCCCCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s3;s5;s1;s5;s9;s4;s2;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7361911 0.6111049 0.5595925 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 -654.270208866708 -654.270208867 1 6.475573112218e+02 -3.615593385628e+03 1.265901353415e+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. 9330 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438608. 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= 1.71D+02 6.17D+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= 3.88D+01 8.53D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 4.98D-01 1.07D-01. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 1.74D-03 6.51D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 5.13D-06 1.67D-04. 69 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 6.17D-09 7.04D-06. 22 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 6.32D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 6.10D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 559 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.253 7.032 167.956 15.296 6.776 159.074 252.880 15.556 176.832 17.371 6.135 173.272 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT2860.800S Tue Nov 1 21:24:12 2022 -19.20507 -19.19799 -10.32428 -10.31785 -10.26120 -10.25663 -10.25019 -10.24757 -10.24753 -10.24522 -10.23418 -10.22923 -10.22611 -10.22540 -10.22365 -1.06835 -1.05804 -0.89374 -0.83131 -0.80789 -0.79053 -0.72247 -0.70498 -0.69782 -0.67176 -0.63055 -0.61440 -0.56488 -0.52961 -0.52368 -0.50660 -0.49722 -0.46992 -0.45971 -0.44789 -0.43508 -0.43090 -0.42607 -0.42047 -0.41551 -0.41257 -0.40059 -0.39794 -0.39170 -0.38671 -0.37382 -0.37016 -0.35975 -0.35493 -0.34906 -0.33625 -0.29674 -0.27324 -0.25456 -0.23850 -0.05585 -0.01124 0.02928 0.06530 0.07693 0.09003 0.09562 0.10404 0.11323 0.11811 0.13472 0.13533 0.14632 0.15296 0.15834 0.16220 0.17153 0.17427 0.17692 0.18892 0.19891 0.23229 0.24051 0.24285 0.24587 0.25332 0.26245 0.27212 0.28548 0.29335 0.30229 0.34047 0.35556 0.37406 0.39502 0.40910 0.41600 0.43554 0.44954 0.45458 0.46305 0.47164 0.47356 0.48454 0.50505 0.52833 0.53571 0.55736 0.56206 0.58123 0.58784 0.59663 0.62040 0.62196 0.62781 0.63145 0.64496 0.65229 0.66129 0.66507 0.66729 0.66994 0.67502 0.67934 0.68201 0.68639 0.69022 0.69586 0.69811 0.70667 0.70993 0.71638 0.71985 0.72147 0.72692 0.73032 0.73399 0.73783 0.74134 0.74865 0.76745 0.77391 0.77805 0.78717 0.80932 0.81311 0.83228 0.85049 0.87276 0.88293 0.90010 0.91499 0.93497 0.96021 0.97144 1.00205 1.01550 1.05452 1.10199 1.10361 1.11684 1.13566 1.15778 1.20019 1.20702 1.22276 1.23871 1.24814 1.27327 1.28224 1.32084 1.34744 1.37232 1.40360 1.42173 1.44195 1.45095 1.47682 1.50374 1.53059 1.53835 1.55038 1.55127 1.56215 1.56880 1.57574 1.59180 1.60097 1.62213 1.63265 1.64782 1.67398 1.67466 1.71954 1.74123 1.74648 1.76242 1.76612 1.77220 1.77374 1.77845 1.80104 1.80680 1.81473 1.81763 1.82022 1.82949 1.84194 1.85093 1.85820 1.87326 1.87657 1.88563 1.89533 1.90446 1.90686 1.92577 1.92881 1.94166 1.95268 1.98057 1.98692 1.99585 2.01301 2.03658 2.05094 2.06072 2.07944 2.08989 2.10069 2.11117 2.12374 2.13755 2.15767 2.19023 2.20484 2.22528 2.24622 2.26974 2.28855 2.31445 2.32550 2.35036 2.35414 2.36640 2.39082 2.39323 2.42996 2.43534 2.44436 2.46175 2.46789 2.47249 2.51832 2.54116 2.56091 2.57640 2.59898 2.61663 2.64819 2.66128 2.67037 2.69205 2.70471 2.72045 2.72424 2.76384 2.76652 2.78369 2.80226 2.80791 2.82502 2.84469 2.87968 2.89119 2.91759 2.94308 2.95593 2.95738 2.96046 2.96830 3.00506 3.01357 3.02779 3.06619 3.08816 3.10718 3.18076 3.20527 3.25203 3.30299 3.41116 3.44147 3.65945 3.66603 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 O C C C O H H C C C C H H H H H H H H H H H H H H -0.143944 -0.035985 -0.019601 -0.299392 -0.115413 0.140600 -0.232175 0.122191 -0.152761 0.003760 -0.238601 0.025730 0.089878 0.037460 -0.000609 0.019296 0.047640 0.037143 0.050842 0.063394 0.062436 0.050596 0.057593 0.056138 0.055835 0.047423 0.059936 0.063318 0.049486 0.051092 0.046695 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 15 16 17 C C C C C C O C C C O C C C C -0.143944 0.001157 0.006129 -0.299392 -0.025535 0.140600 -0.232175 0.122191 -0.152761 0.054601 -0.238601 0.213886 0.168958 0.189972 0.194913 0.00000 -3.51469332e-01 6.25951191e-01 -6.25824937e-01 2.05252886e+02 7.03185643e+00 1.67955516e+02 1.52963117e+01 6.77556474e+00 1.59073692e+02 -6.7256 0.0005 0.0007 0.0009 8.3624 10.8774 57.3570 79.3697 105.9034 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 57.2418 79.3594 105.8970 119.4952 169.1091 201.9429 219.2705 236.0007 245.5490 253.5548 259.8300 283.4405 315.4789 332.2264 354.4237 363.0362 372.3166 424.6161 448.4710 468.7702 501.7849 529.9875 579.2776 629.2958 702.8346 728.8550 744.0735 778.5390 810.7039 854.2133 891.5416 904.3101 946.0047 955.4764 980.1522 992.1393 1019.7558 1038.3859 1046.5832 1050.7320 1055.0647 1098.6471 1133.9603 1162.9009 1165.8077 1175.3911 1209.3588 1248.5993 1254.6767 1267.2927 1296.5065 1327.6002 1345.4192 1360.3826 1378.1740 1380.9612 1387.7324 1397.2302 1407.0973 1428.5258 1432.6261 1437.9200 1439.4979 1448.4946 1449.3797 1453.3064 1462.1407 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