Gaussian 16 GINC-EXP-14-28 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:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31CC3C3CC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s1;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=9.log nprocshared=16 mem=32GB chk=9.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 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 2 4 16 17 3 13 8 18 5 9 14 6 19 7 15 8 11 9 12 10 20 21 22 23 24 25 26 27 28 29 30 31 1.5094 1.5385 1.1146 1.1158 1.3424 1.5088 1.5112 1.1021 1.5124 1.5199 1.54 1.345 1.1029 1.3619 1.5141 1.5367 1.2138 1.5268 1.5399 1.2103 1.1141 1.1135 1.1141 1.1135 1.1127 1.1135 1.1139 1.1141 1.1137 1.1139 1.1127 1.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 4 4 16 1 1 3 2 2 8 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 8 8 8 20 20 21 2 2 2 23 23 24 4 4 4 26 26 27 6 6 6 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 17 16 17 17 3 13 13 8 18 18 5 9 14 9 14 14 6 19 19 7 15 15 8 11 11 7 9 12 9 12 12 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 113.9313 109.9 106.2677 109.4856 109.5815 107.4408 122.1723 115.906 121.8861 123.4923 119.4198 117.0746 110.4982 108.0014 110.4369 106.5301 109.6526 111.6451 125.9993 115.496 118.4968 121.0434 120.0031 118.9526 118.4369 121.5769 119.9814 106.3806 107.8869 110.2568 109.8406 111.8171 110.5049 110.4978 124.5262 124.969 111.1953 112.3429 111.2672 106.4366 107.9728 107.371 110.1086 112.7267 110.1357 107.5848 108.4866 107.6621 111.2054 111.3843 111.7505 107.5973 106.9542 107.7233 110.5765 112.951 110.5229 106.9153 108.7908 106.8988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 16 16 17 17 2 2 2 16 16 16 17 17 17 1 1 13 13 1 1 1 3 3 3 2 2 2 18 18 18 1 1 9 9 14 14 1 1 5 5 14 14 1 1 1 5 5 5 9 9 9 4 4 19 19 5 5 15 15 5 5 5 7 7 7 6 6 6 11 11 11 3 3 7 7 12 12 3 3 3 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 13 13 13 13 13 13 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 13 3 13 3 13 5 9 14 5 9 14 5 9 14 8 18 8 18 23 24 25 23 24 25 7 9 12 7 9 12 6 19 6 19 6 19 8 10 8 10 8 10 26 27 28 26 27 28 26 27 28 7 15 7 15 8 11 8 11 29 30 31 29 30 31 3 9 12 3 9 12 4 10 4 10 4 10 20 21 22 20 21 22 20 21 22 -9.9235 172.2081 -133.2062 48.9254 110.8378 -67.0305 -75.7722 40.387 162.7294 47.7354 163.8946 -73.763 165.3364 -78.5044 43.838 2.0928 -179.272 179.8345 -1.5302 -60.9759 178.8809 58.6205 121.149 1.0059 -119.2546 92.7072 -25.1066 -145.8674 -85.9578 156.2284 35.4677 92.8817 -88.1613 -24.1901 154.7669 -145.1571 33.7999 -65.9759 114.9498 52.7432 -126.3312 172.4264 -6.6479 59.1581 179.1702 -60.2847 -62.8397 57.1724 177.7175 179.3363 -60.6515 59.8935 -1.6986 177.9671 179.3727 -0.9616 -2.3974 178.4019 177.9335 -1.2672 -119.1189 0.6481 120.3564 60.5538 -179.6793 -59.971 -84.2309 32.2819 155.3454 94.983 -148.5042 -25.4408 57.0402 -123.8905 -58.5221 120.5473 177.6456 -3.2851 61.8041 -57.3721 -177.7933 179.9384 60.7622 -59.659 -57.3758 -176.552 63.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1046.4757547013 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 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00238 0.00286 0.00469 0.00632 0.01023 0.01079 0.01248 0.01293 0.01568 0.01692 0.01939 0.02334 0.03735 0.04022 0.04783 0.04894 0.05251 0.05460 0.05513 0.05528 0.05550 0.05713 0.06911 0.06992 0.07045 0.07207 0.07269 0.07450 0.09352 0.09679 0.09806 0.11524 0.14625 0.15531 0.15844 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16016 0.16033 0.16089 0.16151 0.16264 0.17292 0.21344 0.21817 0.23291 0.24924 0.25040 0.26557 0.26860 0.27818 0.27915 0.28517 0.28639 0.28979 0.29962 0.30651 0.30889 0.31380 0.31702 0.32017 0.32106 0.32162 0.32168 0.32183 0.32188 0.32197 0.32215 0.32234 0.32236 0.32300 0.32319 0.32636 0.33187 0.33469 0.35315 0.41032 0.51700 0.54173 0.99598 1.00195 -2.81766819e-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 2.83398 2.92424 2.08685 2.08933 2.53526 2.82511 2.87123 2.07047 2.84903 2.86998 2.87502 2.54467 2.07238 2.80278 2.82305 2.91438 2.29030 2.86688 2.86628 2.27955 2.07707 2.07532 2.07661 2.08552 2.07721 2.08481 2.08005 2.07854 2.07680 2.08126 2.07627 2.08237 1.99658 1.91950 1.90037 1.90538 1.89202 1.84356 2.11894 2.02956 2.13464 2.17805 2.09657 2.00817 1.90267 1.86887 1.93097 1.88061 1.92987 1.94881 2.19898 2.00988 2.07431 2.09239 2.15848 2.03195 2.03566 2.12972 2.11718 1.82462 1.88715 1.95295 1.89065 1.94044 1.96168 1.97174 2.15925 2.15218 1.92581 1.91990 1.93638 1.90162 1.88950 1.88974 1.92970 1.95384 1.93513 1.89182 1.85772 1.89238 1.92298 1.93975 1.93076 1.89144 1.89372 1.88386 1.93291 1.94312 1.93283 1.89927 1.85657 1.89660 -0.24316 2.90823 -2.39458 0.75680 1.87629 -1.25551 -1.27849 0.75150 2.87887 0.88052 2.91052 -1.24530 2.88066 -1.37253 0.75484 0.02786 3.13776 -3.12412 -0.01422 -1.09257 3.07939 0.96364 2.05892 -0.05232 -2.16807 1.66731 -0.34435 -2.51392 -1.44402 2.82750 0.65793 1.62444 -1.51205 -0.39803 2.74866 -2.53226 0.61444 -1.12632 2.01058 0.91824 -2.22805 3.04073 -0.10555 1.01259 3.10943 -1.08129 -1.09715 0.99969 3.09216 3.09228 -1.09407 0.99840 0.03157 -3.14026 -3.11529 -0.00394 -0.16365 3.01520 3.00604 -0.09829 -2.11857 -0.00293 2.10927 0.99374 3.10939 -1.06160 -1.35653 0.65267 2.81638 1.74809 -2.52589 -0.36218 0.90607 -2.23085 -1.06185 2.08441 3.07040 -0.06652 1.04895 -1.04962 -3.14015 3.08199 0.98342 -1.10711 -1.07840 3.10621 1.01569 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -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 -0.00001 -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 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00008 -0.00005 0.00000 -0.00003 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00003 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00002 0.00009 0.00007 0.00010 0.00007 0.00013 0.00011 -0.00007 -0.00008 -0.00010 -0.00008 -0.00008 -0.00010 -0.00012 -0.00013 -0.00015 -0.00004 0.00002 -0.00001 0.00004 -0.00014 -0.00015 -0.00019 -0.00017 -0.00017 -0.00021 -0.00005 -0.00003 -0.00000 -0.00010 -0.00008 -0.00005 0.00004 0.00007 0.00005 0.00007 0.00006 0.00008 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00000 0.00003 -0.00002 0.00001 -0.00006 -0.00016 -0.00008 -0.00019 -0.00036 -0.00032 -0.00030 -0.00034 -0.00029 -0.00027 0.00009 0.00005 0.00004 0.00020 0.00016 0.00015 0.00005 0.00004 -0.00000 -0.00001 0.00002 0.00001 -0.00011 -0.00014 -0.00011 -0.00001 -0.00005 -0.00001 -0.00005 -0.00008 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00003 -0.00006 -0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00004 0.00007 -0.00002 -0.00005 0.00002 -0.00001 0.00012 0.00012 0.00016 0.00008 0.00008 0.00012 0.00004 -0.00000 0.00000 0.00007 0.00003 0.00003 0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00007 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00001 -0.00000 0.00004 0.00005 0.00003 0.00013 0.00002 0.00011 -0.00018 -0.00018 -0.00022 -0.00017 -0.00017 -0.00021 -0.00005 -0.00002 -0.00001 -0.00014 -0.00011 -0.00010 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00005 0.00008 0.00005 0.00001 0.00003 -0.00000 0.00004 0.00007 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00000 0.00006 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00012 0.00005 0.00013 0.00006 0.00015 0.00008 -0.00009 -0.00008 -0.00007 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00006 -0.00004 0.00001 0.00003 -0.00002 -0.00002 -0.00003 -0.00009 -0.00009 -0.00010 -0.00001 -0.00003 -0.00000 -0.00002 -0.00005 -0.00002 0.00005 0.00002 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00006 -0.00002 -0.00004 -0.00006 -0.00008 -0.00054 -0.00050 -0.00051 -0.00050 -0.00045 -0.00047 0.00004 0.00004 0.00003 0.00005 0.00005 0.00005 0.00006 0.00007 -0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00007 -0.00006 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 2.83398 2.92423 2.08685 2.08932 2.53526 2.82512 2.87123 2.07047 2.84901 2.86999 2.87502 2.54465 2.07238 2.80280 2.82302 2.91434 2.29029 2.86688 2.86628 2.27954 2.07707 2.07532 2.07661 2.08552 2.07721 2.08481 2.08005 2.07855 2.07679 2.08125 2.07627 2.08238 1.99658 1.91950 1.90036 1.90538 1.89205 1.84355 2.11895 2.02955 2.13464 2.17806 2.09656 2.00817 1.90264 1.86889 1.93098 1.88062 1.92987 1.94881 2.19899 2.00988 2.07430 2.09238 2.15851 2.03193 2.03566 2.12973 2.11718 1.82468 1.88712 1.95293 1.89066 1.94042 1.96169 1.97173 2.15926 2.15218 1.92581 1.91990 1.93637 1.90163 1.88950 1.88975 1.92971 1.95385 1.93512 1.89181 1.85772 1.89239 1.92298 1.93975 1.93074 1.89144 1.89373 1.88386 1.93290 1.94313 1.93281 1.89931 1.85656 1.89659 -0.24304 2.90828 -2.39446 0.75686 1.87644 -1.25543 -1.27859 0.75142 2.87880 0.88042 2.91043 -1.24538 2.88056 -1.37262 0.75476 0.02780 3.13772 -3.12411 -0.01419 -1.09259 3.07936 0.96361 2.05883 -0.05241 -2.16817 1.66730 -0.34438 -2.51393 -1.44405 2.82745 0.65791 1.62449 -1.51203 -0.39800 2.74867 -2.53222 0.61444 -1.12633 2.01055 0.91820 -2.22810 3.04070 -0.10560 1.01257 3.10942 -1.08131 -1.09713 0.99971 3.09217 3.09229 -1.09406 0.99840 0.03156 -3.14023 -3.11527 -0.00388 -0.16368 3.01516 3.00598 -0.09837 -2.11912 -0.00342 2.10875 0.99324 3.10894 -1.06207 -1.35649 0.65271 2.81642 1.74814 -2.52584 -0.36213 0.90612 -2.23079 -1.06185 2.08442 3.07042 -0.06649 1.04890 -1.04969 -3.14021 3.08199 0.98341 -1.10712 -1.07841 3.10620 1.01567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000857 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.790131e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 2 4 16 17 3 13 8 18 5 9 14 6 19 7 15 8 11 9 12 10 20 21 22 23 24 25 26 27 28 29 30 31 1.4997 1.5474 1.1043 1.1056 1.3416 1.495 1.5194 1.0956 1.5076 1.5187 1.5214 1.3466 1.0967 1.4832 1.4939 1.5422 1.212 1.5171 1.5168 1.2063 1.0991 1.0982 1.0989 1.1036 1.0992 1.1032 1.1007 1.0999 1.099 1.1014 1.0987 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 4 4 16 1 1 3 2 2 8 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 8 8 8 20 20 21 2 2 2 23 23 24 4 4 4 26 26 27 6 6 6 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 17 16 17 17 3 13 13 8 18 18 5 9 14 9 14 14 6 19 19 7 15 15 8 11 11 7 9 12 9 12 12 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.3958 109.9794 108.8834 109.1703 108.405 105.6283 121.4065 116.2852 122.3058 124.7932 120.1248 115.0595 109.015 107.0783 110.6365 107.7511 110.5737 111.6586 125.9925 115.1579 118.8489 119.8849 123.6719 116.4221 116.6349 122.0241 121.3058 104.5431 108.1257 111.8957 108.3265 111.1793 112.3961 112.9723 123.7161 123.3111 110.3411 110.0022 110.9461 108.9547 108.2607 108.2743 110.5635 111.947 110.875 108.3934 106.4398 108.4255 110.1788 111.1396 110.6241 108.3715 108.502 107.9372 110.7475 111.3328 110.7428 108.8202 106.3735 108.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 16 16 17 17 2 2 2 16 16 16 17 17 17 1 1 13 13 1 1 1 3 3 3 2 2 2 18 18 18 1 1 9 9 14 14 1 1 5 5 14 14 1 1 1 5 5 5 9 9 9 4 4 19 19 5 5 15 15 5 5 5 7 7 7 6 6 6 11 11 11 3 3 7 7 12 12 3 3 3 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 13 13 13 13 13 13 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 13 3 13 3 13 5 9 14 5 9 14 5 9 14 8 18 8 18 23 24 25 23 24 25 7 9 12 7 9 12 6 19 6 19 6 19 8 10 8 10 8 10 26 27 28 26 27 28 26 27 28 7 15 7 15 8 11 8 11 29 30 31 29 30 31 3 9 12 3 9 12 4 10 4 10 4 10 20 21 22 20 21 22 20 21 -13.932 166.629 -137.1996 43.3614 107.5034 -71.9355 -73.2523 43.058 164.9471 50.4502 166.7605 -71.3504 165.0495 -78.6401 43.249 1.5963 179.7805 -178.9989 -0.8146 -62.5994 176.4358 55.2124 117.9671 -2.9976 -124.2211 95.5299 -19.7298 -144.0372 -82.7364 162.0039 37.6964 93.0738 -86.6341 -22.8056 157.4865 -145.0875 35.2046 -64.5333 115.1978 52.6112 -127.6577 174.2211 -6.0478 58.0173 178.1574 -61.9532 -62.862 57.2781 177.1675 177.1745 -62.6854 57.204 1.8089 -179.9237 -178.4929 -0.2255 -9.3765 172.7582 172.2335 -5.6318 -121.3853 -0.1677 120.8522 56.9373 178.155 -60.8251 -77.7236 37.3955 161.3668 100.1581 -144.7228 -20.7515 51.9138 -127.8185 -60.8395 119.4281 175.9211 -3.8112 60.1004 -60.1388 -179.9171 176.5851 56.3459 -63.4324 -61.7879 177.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0349344127 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:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31CC3C3CC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s1;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.509429 0.000000 2.497614 1.342361 0.000000 1.538531 2.555288 2.869399 0.000000 2.506807 3.183442 3.290659 1.512403 0.000000 3.390261 3.514243 3.163330 2.547084 1.344993 0.000000 3.625260 3.285392 2.440294 2.937022 2.356479 1.361900 0.000000 2.980434 2.514891 1.511240 2.503209 2.794819 2.491837 1.536668 0.000000 2.474333 2.796773 2.456044 1.519855 2.430089 2.810135 2.506971 1.526757 0.000000 3.399315 3.810880 3.442319 2.420706 3.429073 3.833872 3.471087 2.431827 1.210267 0.000000 4.766704 4.206880 3.174033 4.149942 3.467244 2.249320 1.213831 2.387245 3.581361 4.401740 0.000000 4.345486 3.711458 2.503353 3.868092 4.238760 3.767488 2.547878 1.539944 2.519832 2.797209 2.794426 0.000000 2.558326 1.508842 2.493654 3.924405 4.477251 4.789968 4.591412 3.911482 4.279975 5.220171 5.355225 4.924540 0.000000 2.528475 3.875098 4.337731 1.539971 2.495089 3.719537 4.297147 3.876837 2.531424 2.811046 5.486060 5.049576 5.080569 0.000000 4.701955 4.809837 4.482645 3.920373 2.477500 1.514067 2.478619 3.892140 4.294631 5.242902 2.746009 4.995901 5.905917 4.880907 0.000000 1.114587 2.160088 3.286115 2.180232 2.657438 3.631297 4.169345 3.857006 3.431664 4.387046 5.276507 5.309837 2.750210 2.886421 4.690149 0.000000 1.115781 2.113508 3.120783 2.182364 3.457932 4.411132 4.541307 3.624425 2.874644 3.474592 5.678947 4.773355 2.830379 2.646234 5.766183 1.797987 0.000000 3.496997 2.114206 1.102076 3.968715 4.265416 3.908660 2.986053 2.239314 3.441356 4.316401 3.341847 2.687581 2.700061 5.438415 5.055816 4.191349 4.043955 0.000000 3.058747 3.965502 4.286735 2.222552 1.102897 2.107336 3.344520 3.897088 3.404765 4.285850 4.353682 5.335297 5.088161 2.640106 2.650513 2.836105 3.940657 5.249613 0.000000 4.463006 3.830962 2.789003 4.170629 4.873298 4.638923 3.521012 2.203033 2.767783 2.750878 3.884345 1.114138 4.917461 5.209125 5.971225 5.520609 4.633952 2.929118 5.957455 0.000000 5.010327 4.100495 2.771042 4.709300 4.887175 4.188587 2.843132 2.216962 3.505136 3.903501 2.666804 1.113474 5.106988 6.011281 5.229001 5.894621 5.515155 2.515869 5.976860 1.784144 0.000000 5.019535 4.621858 3.480966 4.227144 4.474286 3.943840 2.818268 2.203903 2.814378 2.792612 2.928855 1.114084 5.932331 5.214406 5.040286 5.964896 5.452364 3.756709 5.516805 1.802359 1.794918 0.000000 2.840311 2.161388 3.223212 4.217935 4.510361 4.864536 4.924004 4.547460 4.877045 5.908911 5.681381 5.724670 1.113461 5.303856 5.774649 2.577307 3.268459 3.472155 4.915527 5.855582 5.885545 6.678750 0.000000 3.526155 2.193615 2.650296 4.744692 5.189577 5.249514 4.822495 4.161420 4.843745 5.763034 5.368379 4.923336 1.112704 6.015796 6.295099 3.796286 3.821800 2.378406 5.890133 4.906116 4.871808 5.999332 1.796253 0.000000 2.822927 2.161742 3.212948 4.287949 5.116916 5.615321 5.429527 4.538628 4.641574 5.406121 6.267419 5.449059 1.113474 5.202054 6.819105 3.057938 2.643124 3.467563 5.682025 5.231154 5.736746 6.449243 1.807171 1.797150 0.000000 2.787936 4.262879 4.954039 2.202969 2.786858 4.122583 4.935344 4.697679 3.503593 3.912943 6.123414 5.996890 5.266476 1.113854 5.077799 2.704530 2.925401 6.044132 2.510225 6.197174 6.893577 6.217982 5.272518 6.287721 5.366161 0.000000 3.509015 4.728781 4.957836 2.205451 2.743930 3.801903 4.416104 4.178222 2.814156 2.838990 5.519436 5.200782 6.040718 1.114141 4.813712 3.877955 3.708034 6.040627 2.814306 5.450438 6.200362 5.126169 6.276963 6.913705 6.233687 1.797873 0.000000 2.805256 4.103110 4.618682 2.209700 3.478610 4.635807 4.997001 4.260572 2.813563 2.758941 6.179190 5.244978 5.199359 1.113656 5.900701 3.322309 2.461929 5.682552 3.725465 5.166603 6.259563 5.450641 5.562079 6.136301 5.096364 1.790069 1.799159 0.000000 5.536271 5.632082 5.117732 4.556671 3.205165 2.172257 2.804311 4.263115 4.671559 5.448202 2.769260 5.103942 6.818727 5.411455 1.113914 5.647234 6.550871 5.640099 3.419530 6.141211 5.314451 4.918689 6.783688 7.151451 7.719059 5.722375 5.135513 6.411688 0.000000 4.908278 5.277253 5.198351 4.135151 2.624303 2.201024 3.421970 4.692533 4.822827 5.745480 3.841155 5.915300 6.304008 4.829388 1.112737 4.684095 5.947168 5.869570 2.312353 6.827267 6.242183 5.954029 6.024667 6.824068 7.159339 4.799498 4.736712 5.917401 1.788930 0.000000 5.069093 4.904559 4.550437 4.578840 3.211699 2.171608 2.799579 4.238917 4.927647 5.967063 2.776039 5.290872 5.792133 5.700770 1.113955 4.983806 6.175311 4.919063 3.422639 6.285320 5.308526 5.476450 5.574181 6.033714 6.800737 5.853334 5.772457 6.682046 1.811378 1.788772 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:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31CC3C3CC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s1;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7210405 0.6002111 0.5593264 -19.21049 -19.19345 -10.32475 -10.30884 -10.26363 -10.26334 -10.25521 -10.24899 -10.24710 -10.24072 -10.23830 -10.23174 -10.23124 -10.23085 -10.22478 -1.06882 -1.05958 -0.89756 -0.83578 -0.81720 -0.78754 -0.70666 -0.70263 -0.69235 -0.67390 -0.65953 -0.59999 -0.57360 -0.54351 -0.52588 -0.49483 -0.48305 -0.47799 -0.46173 -0.44156 -0.43651 -0.43385 -0.42549 -0.41701 -0.40601 -0.40179 -0.39770 -0.39313 -0.39082 -0.38715 -0.38270 -0.36762 -0.36716 -0.35230 -0.34565 -0.33786 -0.28190 -0.28023 -0.26643 -0.23940 -0.05795 -0.01323 0.01645 0.07270 0.08601 0.09574 0.09886 0.10527 0.10876 0.12314 0.13164 0.13433 0.14903 0.15141 0.15679 0.15854 0.16765 0.17058 0.18208 0.18382 0.19025 0.22042 0.22737 0.23428 0.24096 0.25270 0.25957 0.27164 0.27773 0.29905 0.31012 0.34562 0.35057 0.37671 0.39864 0.42545 0.43569 0.44462 0.44581 0.45389 0.46110 0.47368 0.47783 0.49131 0.49326 0.51205 0.52405 0.54236 0.55478 0.57418 0.58579 0.59654 0.60214 0.62010 0.62332 0.63109 0.63768 0.64927 0.65285 0.65671 0.66286 0.66441 0.67008 0.67355 0.67548 0.67987 0.68556 0.69230 0.69734 0.69834 0.70400 0.70800 0.71149 0.71809 0.72391 0.72466 0.73442 0.73818 0.74064 0.75035 0.75992 0.77474 0.78175 0.79384 0.80253 0.81726 0.83434 0.85498 0.87236 0.88322 0.91850 0.92547 0.94410 0.97003 0.98944 1.01243 1.03009 1.06671 1.08618 1.10212 1.11548 1.13369 1.16689 1.16877 1.19398 1.20481 1.22170 1.24688 1.27674 1.30959 1.31517 1.33492 1.34508 1.39325 1.40976 1.44126 1.46663 1.48431 1.50491 1.50823 1.52421 1.54090 1.54420 1.54968 1.55640 1.56055 1.57341 1.58211 1.59081 1.63151 1.64803 1.65914 1.68089 1.70367 1.70897 1.72349 1.73676 1.75376 1.76651 1.77306 1.78175 1.80730 1.80947 1.81447 1.81718 1.82468 1.82742 1.83344 1.84278 1.84944 1.85723 1.86910 1.88857 1.89696 1.90774 1.91349 1.91600 1.92460 1.93497 1.94932 1.96086 1.98645 1.99445 2.00547 2.01411 2.03517 2.04589 2.05744 2.07747 2.09031 2.11345 2.13179 2.13634 2.16272 2.19241 2.19422 2.23724 2.25374 2.26524 2.28219 2.30484 2.31475 2.33381 2.35143 2.37543 2.38167 2.39521 2.40673 2.42273 2.43189 2.44194 2.45389 2.46524 2.51007 2.52017 2.54945 2.57097 2.59133 2.60040 2.61756 2.63856 2.64779 2.67684 2.68793 2.70303 2.71074 2.72643 2.76003 2.76610 2.79972 2.82144 2.82564 2.85350 2.87857 2.88896 2.90278 2.92180 2.92705 2.93213 2.95075 2.96086 2.96677 3.00775 3.03034 3.05341 3.06264 3.09862 3.17079 3.18501 3.25184 3.30703 3.42479 3.50537 3.65210 3.69770 1-A. 3.4016 2.3152 -3.8159 5.6118 -91.3633 -84.3286 -94.8040 -5.7972 -3.3469 -3.6789 -1.1980 5.8367 -4.6387 -5.7972 -3.3469 -3.6789 28.5589 3.5495 -23.5973 6.1716 18.1659 -2.8472 -7.4310 -4.1551 -4.6739 4.0582 -1522.1351 -1132.1159 -1005.6319 -40.2122 0.3129 0.9826 -1.5209 -11.5486 -15.1003 -461.2941 -392.4203 -344.7072 0.5467 -1.4001 -3.6385 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:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31CC3C3CC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s1;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499679 0.000000 2.479080 1.341602 0.000000 1.547439 2.561376 2.866828 0.000000 2.487529 3.136954 3.261957 1.507641 0.000000 3.369890 3.460787 3.129319 2.544096 1.346579 0.000000 3.666096 3.301500 2.421527 2.972590 2.450165 1.483166 0.000000 2.990461 2.536677 1.519387 2.531118 2.860837 2.574703 1.542221 0.000000 2.466065 2.811159 2.458516 1.518728 2.444524 2.828888 2.480190 1.517088 0.000000 3.382720 3.831390 3.452664 2.407380 3.441016 3.857464 3.421882 2.401402 1.206284 0.000000 4.826786 4.265787 3.208242 4.180604 3.552634 2.361157 1.211973 2.406188 3.549412 4.331346 0.000000 4.326732 3.718897 2.515541 3.880405 4.298657 3.860339 2.523742 1.516769 2.521030 2.786626 2.780590 0.000000 2.543563 1.494985 2.485697 3.911930 4.372578 4.665979 4.570483 3.918123 4.292618 5.256598 5.387744 4.932091 0.000000 2.523623 3.867130 4.318125 1.521394 2.489919 3.713549 4.312983 3.875777 2.515301 2.783144 5.484942 5.036033 5.066571 0.000000 4.670134 4.698246 4.379743 3.928816 2.505123 1.493892 2.530489 3.925130 4.302471 5.268497 2.810160 5.046610 5.690433 4.920475 0.000000 1.104311 2.144824 3.281547 2.176320 2.644327 3.628961 4.262351 3.894995 3.419772 4.355882 5.398481 5.312927 2.701432 2.854741 4.690307 0.000000 1.105627 2.131831 3.108436 2.167335 3.423875 4.379133 4.548919 3.600677 2.845289 3.434982 5.703148 4.719613 2.893017 2.621052 5.726988 1.760611 0.000000 3.479533 2.115610 1.095648 3.955350 4.206426 3.829016 2.908475 2.217924 3.437297 4.331896 3.324236 2.693156 2.708996 5.413312 4.877563 4.184979 4.049619 0.000000 3.015919 3.885667 4.236456 2.209383 1.096656 2.107364 3.447125 3.955295 3.415918 4.300119 4.456786 5.392454 4.931050 2.645007 2.718726 2.786749 3.885110 5.166482 0.000000 4.413767 3.806303 2.771198 4.178603 4.913065 4.703877 3.481525 2.160491 2.792429 2.800185 3.853609 1.099141 4.903253 5.203837 5.993675 5.477316 4.556483 2.919111 5.989606 0.000000 4.972630 4.093749 2.765956 4.680883 4.879383 4.197612 2.736547 2.155506 3.468236 3.870176 2.577115 1.098212 5.109388 5.960513 5.174640 5.880504 5.461577 2.515643 5.965215 1.788394 0.000000 4.974356 4.606519 3.473625 4.211858 4.546069 4.074077 2.808236 2.167919 2.773385 2.715682 2.920832 1.098897 5.915944 5.167777 5.166399 5.947817 5.354955 3.746706 5.597989 1.781184 1.780585 0.000000 2.843018 2.147546 3.195387 4.186073 4.364197 4.685921 4.883646 4.537005 4.860932 5.913089 5.694364 5.709725 1.103609 5.276583 5.496761 2.562981 3.356031 3.448772 4.711181 5.820813 5.855637 6.641334 0.000000 3.491208 2.161393 2.625913 4.715565 5.081118 5.120020 4.776965 4.145283 4.835131 5.778760 5.387484 4.914351 1.099212 5.981589 6.058736 3.749247 3.846922 2.379620 5.733936 4.869743 4.870417 5.971567 1.786556 0.000000 2.793350 2.151166 3.232597 4.291534 5.019294 5.509518 5.430582 4.574905 4.698800 5.502722 6.315841 5.499399 1.103236 5.206999 6.621251 2.940383 2.714454 3.515683 5.516425 5.272796 5.787381 6.470424 1.767548 1.786615 0.000000 2.750419 4.213062 4.902620 2.163686 2.763797 4.101208 4.962033 4.686737 3.468767 3.868916 6.141607 5.968458 5.198161 1.100714 5.119069 2.640730 2.867744 5.984816 2.500087 6.160885 6.826441 6.168920 5.200814 6.204555 5.292055 0.000000 3.491123 4.710126 4.933766 2.175192 2.733373 3.794260 4.416320 4.178593 2.803443 2.828226 5.490655 5.205655 6.008117 1.099917 4.867261 3.833325 3.672751 6.006298 2.825388 5.480128 6.154828 5.106939 6.215118 6.863769 6.230727 1.784532 0.000000 2.788525 4.090408 4.575087 2.168021 3.449001 4.600328 4.956368 4.199904 2.752021 2.679476 6.120015 5.163922 5.214219 1.098997 5.904619 3.281215 2.436648 5.644443 3.710994 5.101541 6.159390 5.317158 5.577145 6.120123 5.149859 1.785250 1.778250 0.000000 5.503062 5.519631 5.006722 4.565397 3.230957 2.147181 2.793636 4.279145 4.682891 5.488045 2.733935 5.153998 6.605705 5.462547 1.101354 5.641241 6.512389 5.446838 3.494342 6.179064 5.242706 5.063534 6.504029 6.910323 7.536286 5.776783 5.211533 6.426106 0.000000 4.878214 5.155089 5.088569 4.149606 2.641972 2.152464 3.471262 4.723581 4.836781 5.781415 3.891216 5.959133 6.065659 4.893657 1.098717 4.678875 5.915328 5.684410 2.387449 6.846833 6.179673 6.069253 5.717290 6.564899 6.931399 4.872579 4.817987 5.953579 1.789106 0.000000 5.010443 4.747870 4.392709 4.562967 3.228503 2.147571 2.822126 4.220895 4.888824 5.940338 2.848242 5.277954 5.521432 5.716263 1.101943 4.981744 6.105403 4.670879 3.487940 6.228121 5.195873 5.545212 5.255099 5.733219 6.539455 5.881209 5.799870 6.654077 1.763944 1.787872 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:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31CC3C3CC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s1;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7132294 0.5961160 0.5719123 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 1.33831196e+00 9.10852174e-01 -1.50127331e+00 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 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009794244 0.001200115 -0.003804437 -0.007106273 -0.003481425 -0.003215603 -0.003893370 -0.006126119 -0.001389013 0.009714516 -0.007038063 0.011231179 -0.002327240 -0.010165373 0.009174524 0.047087127 -0.089866237 -0.014493193 -0.034002923 0.077715667 0.007616319 -0.005286968 0.020648774 0.014626561 0.001652504 0.000952427 -0.001322957 -0.003531842 -0.003407491 -0.010050854 -0.000911399 0.012878791 -0.007204777 0.001226083 0.006120129 -0.000846651 0.000477765 0.001594129 -0.001407455 0.002029992 -0.002401294 0.003707260 0.001231183 -0.000295754 -0.004040944 -0.001338757 0.005231001 0.004686910 0.006189594 -0.002238052 -0.004636194 0.004456437 -0.001373915 0.002415379 -0.002505963 0.003841180 0.001667014 0.006765615 -0.004557751 -0.005788871 0.004608056 -0.008485121 0.004189396 -0.008051953 -0.004342380 -0.001867200 -0.002251624 0.003727379 0.005622812 0.005828360 -0.004338731 0.004731363 0.003534736 -0.000821129 -0.006176836 -0.000894607 0.008332086 -0.000719154 -0.008532256 -0.001771563 -0.002042098 0.003909119 0.001557897 -0.008582995 -0.008141851 -0.003080412 -0.002387508 -0.005612271 0.007316108 0.003728130 0.005472456 0.002675128 0.006579893 0.089866237 0.014922131 (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 -654.279780148234 -654.279780877481 -0.000000729247 -654.279780888247 -0.000000010766 -654.279780890008 -0.000000001760 -654.279780890503 -0.000000000496 -654.279780890554 -0.000000000050 -654.279780890561 -0.000000000008 -654.279780891 7 6.475541609138e+02 -3.612947888436e+03 1.264598930093e+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) PT4652.900S Tue Nov 1 21:20:59 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 O O C C C C H H H H H H H H H H H H H H H H 0.153115 -0.186639 -0.028882 -0.378362 0.005328 -0.074837 0.155169 -0.368913 0.198387 -0.220678 -0.238758 0.041154 -0.015622 0.024670 0.009672 0.062518 0.075366 0.042357 0.059193 0.047299 0.052969 0.045743 0.065491 0.055355 0.066946 0.056426 0.054018 0.056561 0.069215 0.048389 0.067347 -0.00000 -19.20792 -19.20231 -10.32199 -10.32173 -10.25981 -10.25606 -10.25523 -10.24746 -10.24671 -10.24505 -10.23829 -10.22771 -10.22731 -10.22476 -10.22002 -1.07040 -1.06269 -0.89381 -0.83214 -0.81800 -0.78942 -0.71022 -0.70524 -0.69597 -0.67172 -0.65085 -0.59461 -0.57534 -0.54560 -0.52405 -0.49518 -0.48427 -0.47789 -0.45887 -0.44252 -0.44014 -0.43263 -0.42724 -0.41916 -0.40863 -0.40720 -0.40293 -0.39472 -0.39205 -0.39042 -0.38338 -0.37235 -0.36887 -0.35496 -0.34946 -0.33896 -0.28234 -0.27611 -0.26440 -0.24078 -0.05062 -0.01040 0.01634 0.07461 0.07866 0.09824 0.09988 0.10421 0.11153 0.12620 0.13619 0.13678 0.15091 0.15483 0.15946 0.16168 0.16618 0.17365 0.18603 0.18727 0.19349 0.22214 0.23197 0.23455 0.24298 0.24590 0.25895 0.27618 0.27692 0.29725 0.31284 0.34144 0.35116 0.38019 0.38773 0.40468 0.42729 0.43793 0.44950 0.45700 0.46264 0.47367 0.47923 0.49306 0.49518 0.51243 0.53132 0.54455 0.55594 0.57022 0.58668 0.60060 0.60909 0.62239 0.62568 0.63721 0.64360 0.65227 0.65930 0.66262 0.66499 0.66741 0.66969 0.67774 0.68175 0.68260 0.68836 0.69468 0.70032 0.70614 0.70748 0.71280 0.71572 0.71968 0.72557 0.73288 0.73591 0.73775 0.74000 0.74891 0.76013 0.77032 0.78319 0.79487 0.80162 0.80849 0.83431 0.84911 0.87028 0.88341 0.92263 0.92876 0.93765 0.96520 0.98614 0.99563 1.03549 1.06381 1.08731 1.11384 1.12062 1.13879 1.15781 1.17660 1.19720 1.20686 1.22098 1.24294 1.26728 1.30950 1.31784 1.33944 1.34592 1.40012 1.41269 1.45255 1.46298 1.49086 1.50319 1.52182 1.52683 1.54596 1.54901 1.55056 1.56379 1.56716 1.57586 1.58747 1.60307 1.63073 1.63669 1.66302 1.69199 1.70353 1.71913 1.72275 1.74126 1.74961 1.76884 1.77552 1.79493 1.80577 1.81149 1.81829 1.82698 1.83471 1.83781 1.84293 1.84823 1.85461 1.86256 1.86469 1.88696 1.89232 1.90714 1.91352 1.92410 1.93123 1.94073 1.96021 1.96794 1.97962 2.00029 2.00718 2.02317 2.04122 2.05317 2.07364 2.08870 2.09862 2.12514 2.13683 2.14746 2.17993 2.19047 2.20546 2.24046 2.24980 2.26424 2.28949 2.31102 2.32231 2.35013 2.35524 2.37357 2.38593 2.39419 2.40362 2.43500 2.43626 2.44526 2.46638 2.47480 2.52886 2.53847 2.55619 2.59242 2.60637 2.62330 2.63210 2.65112 2.66474 2.68169 2.70553 2.71638 2.72519 2.73819 2.74758 2.77988 2.81497 2.83128 2.83512 2.87285 2.88634 2.90028 2.91054 2.92276 2.94487 2.95585 2.95980 2.97381 2.98663 3.01738 3.03908 3.06593 3.07352 3.11665 3.17366 3.18645 3.24821 3.29178 3.42270 3.45884 3.65835 3.67209 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 O O C C C C H H H H H H H H H H H H H H H H 0.147834 -0.174218 -0.037442 -0.383930 0.002746 -0.121761 0.175063 -0.359590 0.193842 -0.219292 -0.228644 0.069842 0.007845 0.051945 0.025955 0.053762 0.070693 0.037444 0.050595 0.043666 0.049234 0.043628 0.063121 0.051283 0.061049 0.051249 0.048690 0.049875 0.064619 0.047474 0.063424 -0.00000 1.41156262e+00 6.39001800e-01 -1.53702269e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5878 1.6242 -3.9067 5.5473 -92.0127 -83.7378 -94.5682 -3.8805 -3.1402 -2.6642 -1.9064 6.3684 -4.4620 -3.8805 -3.1402 -2.6642 33.7905 1.6802 -23.8715 2.5487 14.5658 -3.8603 -6.9158 -3.6692 -5.5632 3.2408 -1498.9460 -1117.0221 -1051.6506 -37.9250 0.5576 11.5666 0.3810 -14.1055 -11.9721 -443.0258 -389.8420 -345.9767 1.3595 -1.6832 -4.6478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -654.2797809 5.226E-9 4.501E-6 4.4954401,1.378112,-5.8735521,-2.6022136,-0.3067172,0.4945278 C01 [X(C13H16O2)] -0.7962834 -2.0152632 -0.2606107 0.000003922 -0.000001243 0.000001248 0.000001416 0.000001310 0.000006883 -0.000002798 0.000004992 -0.000001405 -0.000003924 0.000003735 -0.000002164 -0.000008523 0.000001913 -0.000005452 0.000008715 -0.000018357 0.000003373 -0.000003629 0.000020252 0.000001704 0.000017446 -0.000009719 -0.000008528 0.000000859 0.000000432 0.000003125 -0.000000989 0.000000889 -0.000001297 -0.000002052 -0.000005903 0.000006140 0.000001466 0.000000866 -0.000002459 -0.000001867 0.000000091 -0.000001037 -0.000002500 -0.000000775 0.000000779 0.000000440 0.000003009 0.000007047 -0.000001559 0.000000354 -0.000001324 -0.000003327 0.000001616 -0.000003538 0.000000989 -0.000000610 -0.000000026 -0.000000757 -0.000001764 0.000001727 0.000002191 0.000000721 -0.000000357 0.000002161 0.000001086 -0.000000600 0.000002848 -0.000000647 0.000000457 -0.000002484 0.000002388 -0.000000625 -0.000000440 0.000002436 -0.000001119 -0.000000119 0.000003759 -0.000000551 -0.000001668 -0.000001210 0.000000105 0.000000182 -0.000001456 0.000000489 -0.000001038 0.000000247 -0.000002197 -0.000002671 -0.000001270 0.000000327 -0.000000125 -0.000002579 -0.000000606 -0.000002164 -0.000004564 -0.000000118 188.13789999999995 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31CC3C3CC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s1;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-14-28 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:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31CC3C3CC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s1;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 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 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: "9.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 2 4 16 17 3 13 8 18 5 9 14 6 19 7 15 8 11 9 12 10 20 21 22 23 24 25 26 27 28 29 30 31 1.4997 1.5474 1.1043 1.1056 1.3416 1.495 1.5194 1.0956 1.5076 1.5187 1.5214 1.3466 1.0967 1.4832 1.4939 1.5422 1.212 1.5171 1.5168 1.2063 1.0991 1.0982 1.0989 1.1036 1.0992 1.1032 1.1007 1.0999 1.099 1.1014 1.0987 1.1019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 4 4 16 1 1 3 2 2 8 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 8 8 8 20 20 21 2 2 2 23 23 24 4 4 4 26 26 27 6 6 6 29 29 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 17 16 17 17 3 13 13 8 18 18 5 9 14 9 14 14 6 19 19 7 15 15 8 11 11 7 9 12 9 12 12 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.3958 109.9794 108.8834 109.1703 108.405 105.6283 121.4065 116.2852 122.3058 124.7932 120.1248 115.0595 109.015 107.0783 110.6365 107.7511 110.5737 111.6586 125.9925 115.1579 118.8489 119.8849 123.6719 116.4221 116.6349 122.0241 121.3058 104.5431 108.1257 111.8957 108.3265 111.1793 112.3961 112.9723 123.7161 123.3111 110.3411 110.0022 110.9461 108.9547 108.2607 108.2743 110.5635 111.947 110.875 108.3934 106.4398 108.4255 110.1788 111.1396 110.6241 108.3715 108.502 107.9372 110.7475 111.3328 110.7428 108.8202 106.3735 108.667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 16 16 17 17 2 2 2 16 16 16 17 17 17 1 1 13 13 1 1 1 3 3 3 2 2 2 18 18 18 1 1 9 9 14 14 1 1 5 5 14 14 1 1 1 5 5 5 9 9 9 4 4 19 19 5 5 15 15 5 5 5 7 7 7 6 6 6 11 11 11 3 3 7 7 12 12 3 3 3 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 3 13 13 13 13 13 13 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 13 3 13 3 13 5 9 14 5 9 14 5 9 14 8 18 8 18 23 24 25 23 24 25 7 9 12 7 9 12 6 19 6 19 6 19 8 10 8 10 8 10 26 27 28 26 27 28 26 27 28 7 15 7 15 8 11 8 11 29 30 31 29 30 31 3 9 12 3 9 12 4 10 4 10 4 10 20 21 22 20 21 22 20 21 22 -13.932 166.629 -137.1996 43.3614 107.5034 -71.9355 -73.2523 43.058 164.9471 50.4502 166.7605 -71.3504 165.0495 -78.6401 43.249 1.5963 179.7805 -178.9989 -0.8146 -62.5994 176.4358 55.2124 117.9671 -2.9976 -124.2211 95.5299 -19.7298 -144.0372 -82.7364 162.0039 37.6964 93.0738 -86.6341 -22.8056 157.4865 -145.0875 35.2046 -64.5333 115.1978 52.6112 -127.6577 174.2211 -6.0478 58.0173 178.1574 -61.9532 -62.862 57.2781 177.1675 177.1745 -62.6854 57.204 1.8089 -179.9237 -178.4929 -0.2255 -9.3765 172.7582 172.2335 -5.6318 -121.3853 -0.1677 120.8522 56.9373 178.155 -60.8251 -77.7236 37.3955 161.3668 100.1581 -144.7228 -20.7515 51.9138 -127.8185 -60.8395 119.4281 175.9211 -3.8112 60.1004 -60.1388 -179.9171 176.5851 56.3459 -63.4324 -61.7879 177.9729 58.1945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00225 0.00228 0.00270 0.00354 0.00576 0.00655 0.00868 0.01212 0.01642 0.01659 0.01800 0.02252 0.03682 0.03741 0.03936 0.04022 0.04122 0.04175 0.04229 0.04274 0.04334 0.04400 0.05317 0.05343 0.05352 0.05512 0.06245 0.06540 0.07547 0.07903 0.08258 0.09607 0.11375 0.11515 0.11878 0.11934 0.12026 0.12060 0.13087 0.13316 0.13670 0.13975 0.14037 0.14270 0.14537 0.14704 0.15144 0.16330 0.17929 0.18297 0.18738 0.19261 0.19572 0.21338 0.22963 0.24638 0.26816 0.28696 0.29073 0.30206 0.31307 0.32256 0.33073 0.33128 0.33202 0.33598 0.33793 0.33858 0.34254 0.34480 0.34600 0.34749 0.34824 0.34958 0.35042 0.35080 0.35122 0.35135 0.35277 0.35352 0.35735 0.35786 0.54777 0.58161 0.87645 0.91048 Angle between quadratic step and forces= 75.71 degrees. 1 2 0.00032757 0.00000020 0.00000019 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 2.83398 2.92424 2.08685 2.08933 2.53526 2.82511 2.87123 2.07047 2.84903 2.86998 2.87502 2.54467 2.07238 2.80278 2.82305 2.91438 2.29030 2.86688 2.86628 2.27955 2.07707 2.07532 2.07661 2.08552 2.07721 2.08481 2.08005 2.07854 2.07680 2.08126 2.07627 2.08237 1.99658 1.91950 1.90037 1.90538 1.89202 1.84356 2.11894 2.02956 2.13464 2.17805 2.09657 2.00817 1.90267 1.86887 1.93097 1.88061 1.92987 1.94881 2.19898 2.00988 2.07431 2.09239 2.15848 2.03195 2.03566 2.12972 2.11718 1.82462 1.88715 1.95295 1.89065 1.94044 1.96168 1.97174 2.15925 2.15218 1.92581 1.91990 1.93638 1.90162 1.88950 1.88974 1.92970 1.95384 1.93513 1.89182 1.85772 1.89238 1.92298 1.93975 1.93076 1.89144 1.89372 1.88386 1.93291 1.94312 1.93283 1.89927 1.85657 1.89660 -0.24316 2.90823 -2.39458 0.75680 1.87629 -1.25551 -1.27849 0.75150 2.87887 0.88052 2.91052 -1.24530 2.88066 -1.37253 0.75484 0.02786 3.13776 -3.12412 -0.01422 -1.09257 3.07939 0.96364 2.05892 -0.05232 -2.16807 1.66731 -0.34435 -2.51392 -1.44402 2.82750 0.65793 1.62444 -1.51205 -0.39803 2.74866 -2.53226 0.61444 -1.12632 2.01058 0.91824 -2.22805 3.04073 -0.10555 1.01259 3.10943 -1.08129 -1.09715 0.99969 3.09216 3.09228 -1.09407 0.99840 0.03157 -3.14026 -3.11529 -0.00394 -0.16365 3.01520 3.00604 -0.09829 -2.11857 -0.00293 2.10927 0.99374 3.10939 -1.06160 -1.35653 0.65267 2.81638 1.74809 -2.52589 -0.36218 0.90607 -2.23085 -1.06185 2.08441 3.07040 -0.06652 1.04895 -1.04962 -3.14015 3.08199 0.98342 -1.10711 -1.07840 3.10621 1.01569 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00007 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00007 0.00001 -0.00006 0.00016 0.00016 0.00018 0.00017 0.00020 0.00020 -0.00014 -0.00013 -0.00010 -0.00016 -0.00015 -0.00013 -0.00013 -0.00012 -0.00010 -0.00005 -0.00002 -0.00005 -0.00002 0.00010 0.00009 0.00011 0.00010 0.00009 0.00011 -0.00001 -0.00007 -0.00002 -0.00004 -0.00010 -0.00005 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00007 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00011 0.00000 0.00014 0.00007 0.00007 -0.00006 -0.00007 -0.00137 -0.00127 -0.00135 -0.00123 -0.00113 -0.00121 -0.00006 -0.00006 -0.00003 -0.00005 -0.00006 -0.00003 0.00009 0.00012 0.00004 0.00007 0.00002 0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00005 0.00005 0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00007 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00006 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00007 0.00001 -0.00006 0.00016 0.00016 0.00018 0.00017 0.00020 0.00020 -0.00014 -0.00013 -0.00010 -0.00016 -0.00015 -0.00013 -0.00013 -0.00012 -0.00010 -0.00005 -0.00002 -0.00005 -0.00002 0.00010 0.00009 0.00011 0.00010 0.00009 0.00011 -0.00001 -0.00007 -0.00002 -0.00004 -0.00010 -0.00005 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00007 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00011 0.00000 0.00014 0.00007 0.00007 -0.00006 -0.00007 -0.00137 -0.00127 -0.00135 -0.00123 -0.00113 -0.00121 -0.00006 -0.00006 -0.00003 -0.00005 -0.00006 -0.00003 0.00009 0.00012 0.00004 0.00007 0.00002 0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00005 0.00005 0.00004 2.83398 2.92422 2.08685 2.08932 2.53526 2.82512 2.87124 2.07047 2.84902 2.86998 2.87502 2.54465 2.07238 2.80282 2.82302 2.91431 2.29029 2.86688 2.86629 2.27954 2.07707 2.07532 2.07662 2.08552 2.07721 2.08481 2.08005 2.07855 2.07680 2.08124 2.07628 2.08239 1.99658 1.91949 1.90035 1.90538 1.89207 1.84356 2.11896 2.02955 2.13462 2.17805 2.09656 2.00818 1.90264 1.86890 1.93098 1.88062 1.92986 1.94881 2.19899 2.00987 2.07431 2.09238 2.15852 2.03192 2.03565 2.12973 2.11719 1.82466 1.88711 1.95291 1.89071 1.94044 1.96168 1.97173 2.15927 2.15218 1.92581 1.91991 1.93637 1.90162 1.88950 1.88975 1.92972 1.95384 1.93512 1.89182 1.85773 1.89238 1.92299 1.93975 1.93074 1.89143 1.89372 1.88386 1.93290 1.94316 1.93279 1.89934 1.85658 1.89654 -0.24300 2.90839 -2.39441 0.75697 1.87649 -1.25532 -1.27863 0.75138 2.87877 0.88037 2.91037 -1.24542 2.88053 -1.37265 0.75474 0.02781 3.13774 -3.12417 -0.01424 -1.09246 3.07948 0.96375 2.05901 -0.05223 -2.16796 1.66730 -0.34442 -2.51394 -1.44406 2.82740 0.65788 1.62447 -1.51206 -0.39803 2.74862 -2.53225 0.61440 -1.12633 2.01054 0.91821 -2.22810 3.04069 -0.10562 1.01256 3.10940 -1.08132 -1.09714 0.99970 3.09216 3.09229 -1.09406 0.99840 0.03154 -3.14015 -3.11529 -0.00379 -0.16358 3.01527 3.00598 -0.09836 -2.11994 -0.00420 2.10792 0.99251 3.10826 -1.06281 -1.35659 0.65261 2.81635 1.74804 -2.52595 -0.36221 0.90616 -2.23074 -1.06181 2.08448 3.07042 -0.06648 1.04892 -1.04966 -3.14019 3.08198 0.98340 -1.10713 -1.07835 3.10626 1.01572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002333 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.070421e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 55 1046.5569002506 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) -0.0350769678 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.499679 0.000000 2.479080 1.341602 0.000000 1.547439 2.561376 2.866828 0.000000 2.487529 3.136954 3.261957 1.507641 0.000000 3.369890 3.460787 3.129319 2.544096 1.346579 0.000000 3.666096 3.301500 2.421527 2.972590 2.450165 1.483166 0.000000 2.990461 2.536677 1.519387 2.531118 2.860837 2.574703 1.542221 0.000000 2.466065 2.811159 2.458516 1.518728 2.444524 2.828888 2.480190 1.517088 0.000000 3.382720 3.831390 3.452664 2.407380 3.441016 3.857464 3.421882 2.401402 1.206284 0.000000 4.826786 4.265787 3.208242 4.180604 3.552634 2.361157 1.211973 2.406188 3.549412 4.331346 0.000000 4.326732 3.718897 2.515541 3.880405 4.298657 3.860339 2.523742 1.516769 2.521030 2.786626 2.780590 0.000000 2.543563 1.494985 2.485697 3.911930 4.372578 4.665979 4.570483 3.918123 4.292618 5.256598 5.387744 4.932091 0.000000 2.523623 3.867130 4.318125 1.521394 2.489919 3.713549 4.312983 3.875777 2.515301 2.783144 5.484942 5.036033 5.066571 0.000000 4.670134 4.698246 4.379743 3.928816 2.505123 1.493892 2.530489 3.925130 4.302471 5.268497 2.810160 5.046610 5.690433 4.920475 0.000000 1.104311 2.144824 3.281547 2.176320 2.644327 3.628961 4.262351 3.894995 3.419772 4.355882 5.398481 5.312927 2.701432 2.854741 4.690307 0.000000 1.105627 2.131831 3.108436 2.167335 3.423875 4.379133 4.548919 3.600677 2.845289 3.434982 5.703148 4.719613 2.893017 2.621052 5.726988 1.760611 0.000000 3.479533 2.115610 1.095648 3.955350 4.206426 3.829016 2.908475 2.217924 3.437297 4.331896 3.324236 2.693156 2.708996 5.413312 4.877563 4.184979 4.049619 0.000000 3.015919 3.885667 4.236456 2.209383 1.096656 2.107364 3.447125 3.955295 3.415918 4.300119 4.456786 5.392454 4.931050 2.645007 2.718726 2.786749 3.885110 5.166482 0.000000 4.413767 3.806303 2.771198 4.178603 4.913065 4.703877 3.481525 2.160491 2.792429 2.800185 3.853609 1.099141 4.903253 5.203837 5.993675 5.477316 4.556483 2.919111 5.989606 0.000000 4.972630 4.093749 2.765956 4.680883 4.879383 4.197612 2.736547 2.155506 3.468236 3.870176 2.577115 1.098212 5.109388 5.960513 5.174640 5.880504 5.461577 2.515643 5.965215 1.788394 0.000000 4.974356 4.606519 3.473625 4.211858 4.546069 4.074077 2.808236 2.167919 2.773385 2.715682 2.920832 1.098897 5.915944 5.167777 5.166399 5.947817 5.354955 3.746706 5.597989 1.781184 1.780585 0.000000 2.843018 2.147546 3.195387 4.186073 4.364197 4.685921 4.883646 4.537005 4.860932 5.913089 5.694364 5.709725 1.103609 5.276583 5.496761 2.562981 3.356031 3.448772 4.711181 5.820813 5.855637 6.641334 0.000000 3.491208 2.161393 2.625913 4.715565 5.081118 5.120020 4.776965 4.145283 4.835131 5.778760 5.387484 4.914351 1.099212 5.981589 6.058736 3.749247 3.846922 2.379620 5.733936 4.869743 4.870417 5.971567 1.786556 0.000000 2.793350 2.151166 3.232597 4.291534 5.019294 5.509518 5.430582 4.574905 4.698800 5.502722 6.315841 5.499399 1.103236 5.206999 6.621251 2.940383 2.714454 3.515683 5.516425 5.272796 5.787381 6.470424 1.767548 1.786615 0.000000 2.750419 4.213062 4.902620 2.163686 2.763797 4.101208 4.962033 4.686737 3.468767 3.868916 6.141607 5.968458 5.198161 1.100714 5.119069 2.640730 2.867744 5.984816 2.500087 6.160885 6.826441 6.168920 5.200814 6.204555 5.292055 0.000000 3.491123 4.710126 4.933766 2.175192 2.733373 3.794260 4.416320 4.178593 2.803443 2.828226 5.490655 5.205655 6.008117 1.099917 4.867261 3.833325 3.672751 6.006298 2.825388 5.480128 6.154828 5.106939 6.215118 6.863769 6.230727 1.784532 0.000000 2.788525 4.090408 4.575087 2.168021 3.449001 4.600328 4.956368 4.199904 2.752021 2.679476 6.120015 5.163922 5.214219 1.098997 5.904619 3.281215 2.436648 5.644443 3.710994 5.101541 6.159390 5.317158 5.577145 6.120123 5.149859 1.785250 1.778250 0.000000 5.503062 5.519631 5.006722 4.565397 3.230957 2.147181 2.793636 4.279145 4.682891 5.488045 2.733935 5.153998 6.605705 5.462547 1.101354 5.641241 6.512389 5.446838 3.494342 6.179064 5.242706 5.063534 6.504029 6.910323 7.536286 5.776783 5.211533 6.426106 0.000000 4.878214 5.155089 5.088569 4.149606 2.641972 2.152464 3.471262 4.723581 4.836781 5.781415 3.891216 5.959133 6.065659 4.893657 1.098717 4.678875 5.915328 5.684410 2.387449 6.846833 6.179673 6.069253 5.717290 6.564899 6.931399 4.872579 4.817987 5.953579 1.789106 0.000000 5.010443 4.747870 4.392709 4.562967 3.228503 2.147571 2.822126 4.220895 4.888824 5.940338 2.848242 5.277954 5.521432 5.716263 1.101943 4.981744 6.105403 4.670879 3.487940 6.228121 5.195873 5.545212 5.255099 5.733219 6.539455 5.881209 5.799870 6.654077 1.763944 1.787872 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:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31CC3C3CC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s1;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7132294 0.5961160 0.5719123 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 -654.279780890558 -654.279780891 1 6.475541593388e+02 -3.612947882927e+03 1.264598926160e+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. 9316 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438594. 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= 1.52D+02 4.62D+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= 3.13D+01 7.81D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 3.20D-01 5.18D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 1.04D-03 2.80D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 2.54D-06 1.28D-04. 68 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 3.01D-09 4.44D-06. 26 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 3.16D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 3.35D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.05D-15 Solved reduced A of dimension 562 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.508 22.130 173.710 -6.035 -5.591 163.736 236.136 37.022 187.268 -5.458 -3.919 186.138 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3036.900S Tue Nov 1 21:24:19 2022 -19.20792 -19.20231 -10.32199 -10.32173 -10.25981 -10.25606 -10.25523 -10.24746 -10.24671 -10.24505 -10.23829 -10.22771 -10.22731 -10.22476 -10.22002 -1.07040 -1.06269 -0.89381 -0.83214 -0.81800 -0.78942 -0.71022 -0.70524 -0.69597 -0.67172 -0.65085 -0.59461 -0.57534 -0.54560 -0.52405 -0.49518 -0.48427 -0.47789 -0.45887 -0.44252 -0.44014 -0.43263 -0.42724 -0.41916 -0.40863 -0.40720 -0.40293 -0.39472 -0.39205 -0.39042 -0.38338 -0.37235 -0.36887 -0.35496 -0.34946 -0.33896 -0.28234 -0.27611 -0.26440 -0.24078 -0.05062 -0.01040 0.01634 0.07461 0.07866 0.09824 0.09988 0.10421 0.11153 0.12620 0.13619 0.13678 0.15091 0.15483 0.15946 0.16168 0.16618 0.17365 0.18603 0.18727 0.19349 0.22214 0.23197 0.23455 0.24298 0.24590 0.25895 0.27618 0.27692 0.29725 0.31284 0.34144 0.35116 0.38019 0.38773 0.40468 0.42729 0.43793 0.44950 0.45700 0.46264 0.47367 0.47923 0.49306 0.49518 0.51243 0.53132 0.54455 0.55594 0.57022 0.58668 0.60060 0.60909 0.62239 0.62568 0.63721 0.64360 0.65227 0.65930 0.66262 0.66499 0.66741 0.66969 0.67774 0.68175 0.68260 0.68836 0.69468 0.70032 0.70614 0.70748 0.71280 0.71572 0.71968 0.72557 0.73288 0.73591 0.73775 0.74000 0.74891 0.76013 0.77032 0.78319 0.79487 0.80162 0.80849 0.83431 0.84911 0.87028 0.88341 0.92263 0.92876 0.93765 0.96520 0.98614 0.99563 1.03549 1.06381 1.08731 1.11384 1.12062 1.13879 1.15781 1.17660 1.19720 1.20686 1.22098 1.24294 1.26728 1.30950 1.31784 1.33944 1.34592 1.40012 1.41269 1.45255 1.46298 1.49086 1.50319 1.52182 1.52683 1.54596 1.54901 1.55056 1.56379 1.56716 1.57586 1.58747 1.60307 1.63073 1.63669 1.66302 1.69199 1.70353 1.71913 1.72275 1.74126 1.74961 1.76884 1.77552 1.79493 1.80577 1.81149 1.81829 1.82698 1.83471 1.83781 1.84293 1.84823 1.85461 1.86256 1.86469 1.88696 1.89232 1.90714 1.91352 1.92410 1.93123 1.94073 1.96021 1.96794 1.97962 2.00029 2.00718 2.02317 2.04122 2.05317 2.07364 2.08870 2.09862 2.12514 2.13683 2.14746 2.17993 2.19047 2.20546 2.24046 2.24980 2.26424 2.28949 2.31102 2.32231 2.35013 2.35524 2.37357 2.38593 2.39419 2.40362 2.43500 2.43626 2.44526 2.46638 2.47480 2.52886 2.53847 2.55619 2.59242 2.60637 2.62330 2.63210 2.65112 2.66474 2.68169 2.70553 2.71638 2.72519 2.73819 2.74758 2.77988 2.81497 2.83128 2.83512 2.87285 2.88634 2.90028 2.91054 2.92276 2.94487 2.95585 2.95980 2.97381 2.98663 3.01738 3.03908 3.06593 3.07352 3.11665 3.17366 3.18645 3.24821 3.29178 3.42270 3.45884 3.65835 3.67209 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 O O C C C C H H H H H H H H H H H H H H H H 0.147834 -0.174218 -0.037442 -0.383930 0.002746 -0.121760 0.175062 -0.359590 0.193842 -0.219291 -0.228644 0.069842 0.007845 0.051945 0.025955 0.053762 0.070693 0.037444 0.050595 0.043666 0.049234 0.043628 0.063121 0.051283 0.061049 0.051249 0.048690 0.049875 0.064619 0.047474 0.063424 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C C C O O C C C C 0.272288 -0.174218 0.000002 -0.383930 0.053341 -0.121760 0.175062 -0.359590 0.193842 -0.219291 -0.228644 0.206370 0.183297 0.201759 0.201471 0.00000 1.41156103e+00 6.39000506e-01 -1.53702233e+00 2.03507703e+02 2.21304941e+01 1.73710292e+02 -6.03456792e+00 -5.59090208e+00 1.63735690e+02 -8.9457 0.0004 0.0006 0.0010 9.1770 14.2268 75.6810 87.1446 103.7270 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 75.6749 87.1349 103.7079 143.1150 165.1680 175.3526 213.0046 236.1971 237.0861 252.1478 268.3910 269.5096 323.4029 333.9423 343.2640 358.6220 365.4435 401.7908 431.2136 448.0546 491.8430 533.0050 559.1547 573.0508 646.5144 723.9116 753.8237 808.3812 849.7111 862.6600 895.5297 898.9873 909.6622 933.0765 953.0299 968.4602 1010.0160 1022.3745 1031.3437 1044.0438 1045.9097 1054.6566 1138.3966 1160.4296 1166.4234 1182.4999 1192.7302 1227.3033 1251.7110 1280.6466 1294.2538 1360.3463 1376.0897 1379.9741 1385.5227 1389.1827 1408.2874 1409.5300 1417.8453 1428.3368 1433.1090 1438.8189 1440.5264 1442.7724 1446.1895 1448.7330 1453.9847 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