Gaussian 16 GINC-NODE001 QSB14101 Anthracene + Me radical ES64L-G16RevC.01 10-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 28 28 (5D, 7F) 6-311++G(d,p) UM062X 6-311++G(d,p) FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 180.16049999999996 0 2 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;s7;;s25;s25;s25;/rC:-2.9626,-2.1518,-.0945;-1.6008,-2.1688,-.065;-.8588,-.9421,-.0318;-1.5687,.3006,-.0299;-2.9981,.2721,-.0613;-3.6715,-.9113,-.0925;.5298,-.9028,-.0012;-.8476,1.4966,.0023;.5488,1.5148,.0327;1.2634,.2754,.031;2.6967,.2967,.0624;3.234,-.6449,.061;3.3696,1.4804,.0936;2.6564,2.7185,.0954;1.295,2.7342,.066;-3.52,-3.0806,-.1198;-1.0588,-3.108,-.0664;-3.5352,1.2146,-.0598;-4.7548,-.9201,-.1161;-1.3876,2.4386,.0037;4.4528,1.4926,.1173;3.2106,3.6492,.1208;.7523,3.6735,.0674;1.0736,-1.8394,-.0024;1.8062,-3.3715,-.0064;2.8371,-3.0471,.0203;1.3629,-3.738,.9095;1.4034,-3.7139,-.9499; g16 Output=anth_rad_CH4_d_r_sCH_32ts_ircr.log nprocshared=20 mem=90GB chk=anth_rad_CH4_d_r_sCH_32ts_ircr #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf 1/18=20,19=15,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1111,11=2,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1111,11=2,25=1,30=1,70=2105,71=1,72=12,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Anthracene + Me radical 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 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 16 3 17 4 7 5 8 6 18 19 10 24 9 20 10 15 11 12 13 14 21 15 22 23 25 26 27 28 1.3622 1.4288 1.0836 1.434 1.0844 1.4312 1.3895 1.4301 1.3969 1.3619 1.0848 1.0835 1.3883 1.083 1.3969 1.0858 1.4306 1.43 1.4339 1.084 1.3619 1.4288 1.0836 1.3618 1.0835 1.0848 1.6983 1.081 1.0815 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 16 16 3 17 17 4 7 7 5 8 8 6 18 18 5 19 19 10 24 24 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.4528 120.2663 119.2809 120.4746 120.692 118.8334 119.0829 122.8105 118.1066 118.5859 119.1712 122.2429 120.8001 118.5217 120.6782 120.6036 119.2736 120.1228 123.5437 118.5079 117.9484 121.8461 119.0845 119.0694 119.2095 122.2228 118.5677 118.123 122.7759 119.1011 118.8444 120.4852 120.6704 120.4326 120.2739 119.2935 120.5978 119.2761 120.1261 120.8155 118.5135 120.671 98.081 97.2906 97.2902 118.146 118.1464 118.6064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 7 7 24 24 25 25 12 12 -1 -2 184.5813 estimate D2E/DX2|estimate D2E/DX2 179.9518 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 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 24 24 3 3 3 10 10 10 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 25 25 25 25 25 25 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 24 10 24 6 18 6 18 9 20 9 20 1 19 1 19 9 11 9 11 26 27 28 26 27 28 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 23 -0.0077 -179.9997 179.9824 -0.0095 0.0065 -179.9945 -179.9837 0.0152 0.0009 -179.989 179.993 0.0031 0.007 -179.9918 179.9974 -0.0015 179.9901 -0.0094 0.0002 -179.9994 -0.0083 179.996 179.9905 -0.0052 0.0036 -179.9992 -179.9952 0.002 0.0017 -179.9972 179.9972 -0.0017 -0.0009 179.9953 179.9987 -0.0051 -179.9986 -59.9167 59.9107 -0.0298 120.0522 -120.1205 -0.0044 -179.9915 179.9985 0.0113 0.0029 -179.9935 179.9906 -0.0058 179.9868 -0.0057 -0.0004 -179.9929 0.0074 -179.99 -179.9964 0.0062 -0.0003 179.998 -179.9976 0.0006 -0.0062 179.9828 179.9956 -0.0154 0.0065 179.9988 -179.9825 0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 421 RedAO= T EigKep= 3.07D-06 NBF= 421 NBsUse= 413 1.00D-06 EigRej= 8.89D-07 NBFU= 413 Berny optimization. local minimum Step number 97 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00103 0.00173 0.00432 0.01305 0.01562 0.01607 0.01669 0.01850 0.01887 0.01945 0.01975 0.01991 0.02043 0.02083 0.02114 0.02128 0.02149 0.02154 0.02197 0.02239 0.02282 0.02366 0.02398 0.02444 0.02493 0.02977 0.05714 0.06620 0.11304 0.13609 0.15379 0.15584 0.15843 0.15999 0.16001 0.16008 0.16018 0.16100 0.17103 0.21055 0.21869 0.22013 0.22504 0.22679 0.23603 0.23928 0.24606 0.24890 0.34779 0.35189 0.35368 0.35432 0.35452 0.35550 0.35567 0.35573 0.35595 0.35610 0.35795 0.36303 0.36896 0.37767 0.38730 0.39061 0.39500 0.40011 0.40193 0.40459 0.43826 0.45245 0.46022 0.48413 0.50121 0.50410 0.51445 0.52659 0.56121 -3.10235114e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.57322 2.69900 2.04754 2.70496 2.04984 2.71192 2.63785 2.70504 2.63819 2.57325 2.04986 2.04754 2.63687 2.05207 2.63702 2.05215 2.71094 2.70390 2.70361 2.04992 2.57343 2.69894 2.04759 2.57370 2.04767 2.05001 7.76988 2.04040 2.04090 2.03980 2.10278 2.09784 2.08257 2.10874 2.10716 2.06729 2.07167 2.12948 2.08203 2.07164 2.08214 2.12941 2.10868 2.06746 2.10705 2.10286 2.08236 2.09796 2.11861 2.08233 2.08216 2.11848 2.08207 2.08258 2.08244 2.12836 2.07217 2.08261 2.12819 2.07211 2.06770 2.10837 2.10707 2.10273 2.09817 2.08229 2.10284 2.08255 2.09780 2.10809 2.06785 2.10721 1.97624 1.31335 1.40226 2.09243 2.09477 2.09543 2.88989 0.93729 0.00077 -3.14125 -3.14117 0.00000 -0.00020 3.14111 -3.14145 -0.00015 -0.00045 3.13773 3.14156 -0.00345 -0.00042 3.13844 -3.13869 0.00017 -3.13005 -0.00202 0.00811 3.13614 0.00099 -3.14078 -3.13780 0.00362 -0.00868 -3.13853 3.13009 0.00024 -0.00069 3.14119 3.14108 -0.00023 -0.00790 3.10799 -3.13594 -0.02004 -2.03675 -0.01206 2.09617 0.11155 2.13623 -2.03873 0.00890 -3.11047 3.13874 0.01938 -0.00060 -3.11732 3.11949 0.00276 3.10956 -0.02328 -0.00993 3.14042 0.02206 -3.10980 3.13810 0.00624 -0.00829 3.13409 -3.13993 0.00245 0.00105 -3.13938 -3.14132 0.00143 0.00817 3.14080 -3.13460 -0.00196 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00002 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00004 -0.00002 0.00002 -0.00001 -0.00003 0.00001 -0.00000 -0.00133 -0.00004 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00000 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00067 -0.00013 -0.00001 -0.00010 -0.00005 0.00016 -0.00015 -0.00003 -0.00001 -0.00005 -0.00000 -0.00005 0.00003 0.00003 0.00002 0.00002 -0.00001 0.00002 0.00004 0.00006 0.00001 0.00007 -0.00002 0.00004 -0.00002 0.00009 0.00000 0.00012 0.00001 -0.00002 -0.00006 -0.00009 -0.00006 -0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00004 0.00000 -0.00015 -0.00011 0.00031 -0.00001 0.00018 0.00027 -0.00005 0.00015 0.00002 -0.00003 0.00002 -0.00004 0.00003 -0.00001 0.00008 0.00004 -0.00000 0.00001 -0.00005 -0.00005 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00003 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 0.00001 -0.00000 -0.00000 -0.00009 -0.00000 0.00002 -0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00014 0.00006 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00005 0.00002 -0.00002 -0.00000 -0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00015 -0.00017 0.00003 0.00023 -0.00009 -0.00015 -0.00005 -0.00004 -0.00001 0.00001 -0.00006 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00020 0.00000 0.00017 0.00001 -0.00003 -0.00016 -0.00020 0.00004 -0.00017 0.00021 -0.00000 -0.00005 0.00001 -0.00002 0.00005 0.00009 0.00003 0.00005 -0.00001 0.00007 0.00006 -0.00000 -0.00001 -0.00012 -0.00009 0.00010 0.00012 -0.00011 0.00017 0.00001 -0.00007 0.00021 0.00006 0.00001 0.00002 0.00007 0.00008 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00005 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00005 -0.00004 -0.00008 0.00003 0.00002 0.00006 0.00006 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00147 0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00008 0.00008 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00052 -0.00030 0.00001 0.00013 -0.00014 0.00001 -0.00020 -0.00007 -0.00003 -0.00004 -0.00006 -0.00008 -0.00000 0.00001 0.00003 0.00004 0.00002 0.00022 0.00004 0.00024 0.00001 0.00004 -0.00018 -0.00015 0.00002 -0.00008 0.00022 0.00011 -0.00004 -0.00001 -0.00007 -0.00004 0.00003 -0.00002 0.00006 0.00000 0.00004 0.00003 0.00001 -0.00000 -0.00016 -0.00009 -0.00005 0.00002 0.00020 0.00016 0.00019 0.00021 0.00017 0.00020 0.00003 -0.00002 0.00008 0.00004 0.00003 -0.00004 0.00008 0.00001 -0.00002 -0.00000 -0.00006 -0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00000 -0.00004 -0.00002 -0.00002 -0.00005 -0.00005 -0.00008 0.00007 0.00005 0.00010 0.00008 2.57323 2.69901 2.04754 2.70496 2.04984 2.71192 2.63784 2.70504 2.63816 2.57325 2.04986 2.04754 2.63683 2.05205 2.63703 2.05215 2.71093 2.70388 2.70359 2.04991 2.57345 2.69894 2.04759 2.57370 2.04767 2.05001 7.76842 2.04042 2.04091 2.03977 2.10278 2.09784 2.08257 2.10874 2.10718 2.06726 2.07167 2.12947 2.08204 2.07164 2.08213 2.12941 2.10868 2.06747 2.10704 2.10286 2.08237 2.09795 2.11861 2.08225 2.08225 2.11847 2.08206 2.08260 2.08245 2.12834 2.07218 2.08260 2.12820 2.07210 2.06769 2.10837 2.10709 2.10273 2.09817 2.08228 2.10283 2.08256 2.09779 2.10809 2.06786 2.10720 1.97676 1.31305 1.40227 2.09256 2.09463 2.09544 2.88969 0.93722 0.00074 -3.14129 -3.14123 -0.00007 -0.00020 3.14111 -3.14142 -0.00011 -0.00043 3.13795 -3.14159 -0.00321 -0.00040 3.13849 -3.13887 0.00002 -3.13003 -0.00210 0.00833 3.13626 0.00094 -3.14079 -3.13787 0.00358 -0.00865 -3.13856 3.13014 0.00024 -0.00065 3.14122 3.14108 -0.00023 -0.00806 3.10790 -3.13599 -0.02002 -2.03655 -0.01191 2.09636 0.11175 2.13640 -2.03852 0.00893 -3.11048 3.13883 0.01942 -0.00056 -3.11736 3.11956 0.00277 3.10954 -0.02328 -0.00999 3.14037 0.02204 -3.10983 3.13815 0.00628 -0.00832 3.13409 -3.13998 0.00243 0.00103 -3.13943 -3.14137 0.00135 0.00823 3.14086 -3.13450 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.001725 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.545930e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 16 3 17 4 7 5 8 6 18 19 10 24 9 20 10 15 11 12 13 14 21 15 22 23 25 26 27 28 1.3617 1.4283 1.0835 1.4314 1.0847 1.4351 1.3959 1.4314 1.3961 1.3617 1.0847 1.0835 1.3954 1.0859 1.3955 1.086 1.4346 1.4308 1.4307 1.0848 1.3618 1.4282 1.0835 1.3619 1.0836 1.0848 4.1116 1.0797 1.08 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 16 16 3 17 17 4 7 7 5 8 8 6 18 18 5 19 19 10 24 24 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.4802 120.1974 119.3224 120.822 120.7312 118.4468 118.6981 122.01 119.2916 118.6961 119.2977 122.006 120.8185 118.4566 120.7249 120.4851 119.3105 120.2044 121.3876 119.3088 119.2991 121.3798 119.2938 119.3231 119.3153 121.946 118.7268 119.3246 121.9365 118.7229 118.4706 120.8009 120.7262 120.4774 120.2162 119.3065 120.4838 119.3213 120.1949 120.7848 118.4793 120.734 113.2299 75.2496 80.3433 119.8875 120.0215 120.0593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 7 24 25 12 -1 165.5785 -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 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 24 24 3 3 3 10 10 10 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 25 25 25 25 25 25 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 24 10 24 6 18 6 18 9 20 9 20 1 19 1 19 9 11 9 11 26 27 28 26 27 28 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 0.044 -179.9802 -179.9756 0.0002 -0.0114 179.9722 -179.992 -0.0084 -0.0256 179.7789 -180.0019 -0.1975 -0.024 179.8196 -179.8338 0.0097 -179.3385 -0.1155 0.4648 179.6878 0.0565 -179.9533 -179.7826 0.2076 -0.4974 -179.8246 179.3407 0.0135 -0.0395 179.977 179.9705 -0.0129 -0.4528 178.0748 -179.6759 -1.1483 -116.6971 -0.6911 120.1014 6.3911 122.3971 -116.8105 0.5097 -178.2167 179.8367 1.1104 -0.0341 -178.6093 178.7334 0.1583 178.1645 -1.3337 -0.569 179.9327 1.264 -178.1785 179.8001 0.3576 -0.4751 179.5701 -179.905 0.1402 0.0602 -179.8734 -179.9846 0.0817 0.4678 179.9547 -179.5991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 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 0 180.16049999999996 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;s7;;s25;s25;s25;/rC:-2.9626,-2.1518,-.0945;-1.6008,-2.1688,-.065;-.8588,-.9421,-.0318;-1.5687,.3006,-.0299;-2.9981,.2721,-.0613;-3.6715,-.9113,-.0925;.5298,-.9028,-.0012;-.8476,1.4966,.0023;.5488,1.5148,.0327;1.2634,.2754,.031;2.6967,.2967,.0624;3.234,-.6448,.061;3.3696,1.4804,.0936;2.6564,2.7185,.0955;1.295,2.7342,.066;-3.52,-3.0807,-.1198;-1.0588,-3.108,-.0664;-3.5352,1.2146,-.0598;-4.7548,-.9201,-.1161;-1.3876,2.4386,.0037;4.4528,1.4925,.1173;3.2106,3.6492,.1208;.7523,3.6735,.0674;1.0736,-1.8394,-.0024;1.8063,-3.3715,-.0064;2.8371,-3.0471,.0203;1.3629,-3.738,.9095;1.4034,-3.7139,-.9499; 0.000000 1.362199 0.000000 2.427618 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2.811806 3.895849 2.424194 1.361794 0.000000 1.083571 2.125469 3.415119 3.904923 3.393610 2.174833 4.599760 5.301681 6.139741 5.845165 7.077228 7.182007 8.265268 8.474856 7.551876 0.000000 2.130637 1.084440 2.175391 3.446725 3.896947 3.413597 2.718637 4.610000 4.895384 4.104814 5.070814 4.950907 6.378887 6.912086 6.299976 2.461866 0.000000 3.414891 3.897285 3.437374 2.168752 1.084776 2.130510 4.583796 2.703038 4.096070 4.890447 6.300322 7.020911 6.911566 6.373446 5.065114 4.295709 4.981719 0.000000 2.174735 3.392535 3.897014 3.413039 2.123682 1.083547 5.285897 4.595706 5.837732 6.137512 7.552327 7.995447 8.474178 8.258870 7.070123 2.488567 4.295325 2.459162 0.000000 4.854070 4.612837 3.422079 2.145971 2.700362 4.055549 3.852543 1.085838 2.145756 3.421743 4.612295 5.556095 4.853588 4.054703 2.699563 5.918169 5.556850 2.472695 4.757420 0.000000 8.265247 7.077076 5.844882 6.140081 7.552366 8.475109 4.598009 5.301659 3.904951 3.414890 2.125285 2.461150 1.083558 2.174983 3.393555 9.194321 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3.27343 3.30971 3.36517 3.38065 3.38984 3.44961 3.48497 3.51357 3.53337 3.54736 3.60095 3.60240 3.62278 3.65118 3.70646 3.74748 3.80135 3.81909 3.82978 3.86457 4.08182 4.08884 4.08932 4.09209 4.23032 4.24593 4.28669 4.37365 4.51621 4.82736 4.85137 4.88292 23.60940 23.81217 23.94726 23.97468 23.99034 24.02310 24.05211 24.08626 24.09514 24.19121 24.23490 24.23986 24.25147 24.28252 24.28417 0.1534 -0.3085 -0.0007 0.3445 -76.8062 -77.5252 -96.9743 0.4539 0.4472 0.2838 6.9623 6.2434 -13.2057 0.4539 0.4472 0.2838 -7.7433 23.6743 -0.0788 -6.9839 7.1131 -0.0731 0.0023 -1.9526 0.2227 0.1026 -2436.5783 -1845.5982 -124.5522 -288.6927 -21.7225 -279.3434 -16.1654 -38.7019 -23.1076 -713.8892 -540.5592 -368.4544 -2.2385 -7.3187 -146.3011 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 0 180.16049999999996 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;s7;;s25;s25;s25;/rC:-2.9446,-2.2463,-1.2558;-1.6394,-2.0616,-1.5971;-.8605,-1.0283,-.9852;-1.482,-.1871,-.0026;-2.8565,-.4143,.3264;-3.5633,-1.4088,-.2782;.4803,-.8199,-1.3129;-.7329,.8223,.605;.6102,1.0235,.2842;1.2313,.1827,-.6983;2.6167,.3804,-.9956;3.0831,-.2598,-1.7368;3.337,1.3424,-.355;2.7181,2.1811,.6214;1.3994,2.0296,.9262;-3.5247,-3.0319,-1.7252;-1.1655,-2.6951,-2.3393;-3.3226,.2243,1.069;-4.6032,-1.5723,-.0213;-1.2025,1.4569,1.3506;4.3875,1.4794,-.5826;3.3084,2.942,1.1182;.9254,2.6639,1.6677;.9523,-1.4596,-2.0526;1.6438,-1.6352,1.9966;2.1035,-.7407,2.3894;.5697,-1.6897,1.8985;2.259,-2.4607,1.6719; 0.000000 1.361690 0.000000 2.429089 1.431404 0.000000 2.819635 2.466010 1.435085 0.000000 2.422281 2.809767 2.466022 1.431447 0.000000 1.428251 2.422210 2.819569 2.429097 1.361703 0.000000 3.710515 2.472987 1.395890 2.442979 3.739786 4.215243 0.000000 4.215491 3.739981 2.443210 1.396070 2.473135 3.710673 2.801193 0.000000 5.069534 4.256515 2.825610 2.434161 3.753282 4.863223 2.442496 1.395453 0.000000 4.863080 3.753118 2.434027 2.825420 4.256370 5.069333 1.395373 2.442449 1.434565 0.000000 6.156005 4.943704 3.751766 4.255351 5.686442 6.473747 2.471028 3.738570 2.465263 1.430688 0.000000 6.364816 5.056475 4.087447 4.883944 6.289607 6.900904 2.695910 4.606090 3.441832 2.168700 1.084769 0.000000 7.290362 6.155878 4.861718 5.068194 6.473787 7.428990 3.708649 4.213802 2.818816 2.428305 1.361802 2.130910 0.000000 7.429164 6.473809 5.068291 4.861957 6.156246 7.290630 4.213721 3.708917 2.428368 2.818804 2.422245 3.413515 1.428220 0.000000 6.474216 5.686798 4.255743 3.752189 4.944204 6.156475 3.738767 2.471347 1.430842 2.465445 2.809830 3.894590 2.422444 1.361943 0.000000 1.083511 2.124241 3.414729 3.902977 3.392255 2.174768 4.593819 5.298919 6.130397 5.831677 7.063591 7.165764 8.252014 8.464932 7.542957 0.000000 2.130826 1.084727 2.169048 3.442438 3.894487 3.413476 2.697838 4.607291 4.885032 4.088926 5.056663 4.933995 6.364856 6.901100 6.290074 2.460986 0.000000 3.413499 3.894499 3.442532 2.169204 1.084739 2.130783 4.607206 2.698086 4.089240 4.885046 6.289928 7.010001 6.901365 6.365517 5.057362 4.295540 4.979213 0.000000 2.174641 3.392118 3.902909 3.414798 2.124327 1.083513 5.298671 4.594049 5.831891 6.130233 7.542524 7.983988 8.464840 8.252414 7.064174 2.489297 4.295449 2.461018 0.000000 4.852053 4.610839 3.427681 2.147529 2.699307 4.054522 3.887141 1.085950 2.147290 3.427075 4.609739 5.553809 4.850674 4.053030 2.697724 5.916326 5.554763 2.468527 4.756382 0.000000 8.251903 7.063371 5.830239 6.128996 7.542388 8.464623 4.591981 5.297194 3.902174 3.414103 2.124560 2.461358 1.083538 2.174589 3.392355 9.179358 7.165745 7.984293 9.511039 5.914835 0.000000 8.464888 7.542490 6.129155 5.830520 7.063802 8.252260 5.297177 4.592219 3.414121 3.902212 3.392312 4.295664 2.174784 1.083580 2.124499 9.511235 7.984113 7.166473 9.179869 4.754702 2.489227 0.000000 6.901759 6.290285 4.884618 4.088213 5.057377 6.365708 4.606444 2.696478 2.168973 3.442093 3.894639 4.979393 3.413775 2.131157 1.084816 7.984840 7.010457 4.935121 7.166813 2.466795 4.295736 2.461324 0.000000 4.054620 2.699426 2.147496 3.427549 4.610800 4.852028 1.085910 3.887095 3.426893 2.146927 2.696936 2.465669 4.052162 4.850073 4.609584 4.756405 2.468558 5.554785 5.916281 4.973038 4.753848 5.914305 5.553846 0.000000 5.657369 4.886313 3.940945 3.983075 4.953125 5.686865 3.601577 3.691175 3.327149 3.276833 3.736719 4.231028 4.154980 4.196449 3.825821 6.520469 5.274061 5.383690 6.565162 4.252097 4.886845 4.949093 4.371196 4.111646 0.000000 6.406112 5.625485 4.500613 4.345566 5.381855 6.298847 4.043231 3.697575 3.126374 3.338694 3.602537 4.267984 3.659587 3.469938 3.211110 7.338702 6.071765 5.667246 7.175175 4.103433 4.356359 4.077941 3.674268 4.644730 1.079734 0.000000 4.754985 4.151783 3.286080 3.175128 3.979572 4.679583 3.328275 3.111255 3.157431 3.269097 4.105106 4.645110 4.683007 4.607637 3.932861 5.629975 4.688312 4.416067 5.518885 3.652691 5.547518 5.437112 4.374259 3.976280 1.079998 1.869321 0.000000 5.974544 5.103217 4.340823 4.687013 5.671526 6.229635 3.842476 4.568045 4.096794 3.696108 3.913510 4.140300 4.442325 4.781279 4.632241 6.731856 5.279377 6.223094 7.123595 5.237584 5.013737 5.531401 5.295275 4.072077 1.079416 1.870081 1.870665 0.000000 1.3468823 0.3985581 0.3699267 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 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. NBasis= 421 RedAO= T EigKep= 1.01D-06 NBF= 421 NBsUse= 415 1.00D-06 EigRej= 7.10D-07 NBFU= 415 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 1 0.7559 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 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00079 0.00223 -0.00083 0.00586 0.00040 0.00058 0.11314 -0.00176 0.00627 0.00048 0.00173 0.00013 -0.00086 0.00051 0.00051 0.00013 0.00020 0.00023 -0.00003 0.00019 0.00011 -0.00003 0.00024 -0.01129 0.22331 -0.01457 -0.01462 -0.01462 -0.88319 2.50759 -0.92984 6.58521 0.44523 0.64945 127.19302 -1.98185 7.05181 0.54432 1.94428 0.59747 -0.96226 0.57383 0.56963 0.57674 0.90481 1.04824 -0.12618 0.85448 0.51351 -0.15253 1.09462 -50.45307 251.04495 -65.12745 -65.34623 -65.34339 -0.31514 0.89477 -0.33179 2.34977 0.15887 0.23174 45.38563 -0.70717 2.51626 0.19423 0.69377 0.21319 -0.34336 0.20476 0.20326 0.20579 0.32286 0.37404 -0.04502 0.30490 0.18323 -0.05443 0.39059 -18.00291 89.57908 -23.23909 -23.31716 -23.31615 -0.29460 0.83644 -0.31016 2.19659 0.14851 0.21663 42.42702 -0.66107 2.35223 0.18156 0.64854 0.19929 -0.32097 0.19141 0.19001 0.19238 0.30181 0.34965 -0.04209 0.28502 0.17129 -0.05088 0.36513 -16.82933 83.73958 -21.72418 -21.79716 -21.79621 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 0.005212 0.002539 0.017109 -0.000743 0.003857 0.000066 -0.036024 0.005344 -0.004935 -0.001468 0.000266 0.000786 0.001794 -0.001945 0.000474 0.002160 0.011216 0.000600 0.001082 0.000184 -0.000268 -0.000418 -0.000455 -0.026460 -0.243315 0.073303 -0.033024 -0.037390 0.001090 -0.000013 -0.001164 0.002951 0.000818 -0.001802 0.111733 0.007614 0.007344 0.017655 0.001373 0.005023 0.004232 0.000153 0.004154 -0.001071 -0.004060 0.000008 -0.000575 0.000593 0.001257 0.000900 0.001060 0.097110 0.775440 -0.003404 -0.002561 -0.004640 -0.006302 -0.002526 -0.015945 -0.002208 -0.004674 0.001736 -0.075709 -0.012958 -0.002409 -0.016187 -0.001639 -0.005809 -0.006026 0.001792 -0.004628 -0.001089 -0.007156 -0.000608 -0.000507 -0.000777 -0.000989 -0.000481 -0.000605 -0.070650 -0.532126 -0.069900 0.035585 0.042030 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 -0.000584 -0.001233 -0.005210 -0.007775 -0.001217 -0.000808 -0.123686 -0.001895 -0.005623 0.006449 0.001709 0.006217 0.001439 0.000534 0.000860 -0.000095 0.000132 -0.000696 -0.000343 -0.000323 0.001277 0.000565 -0.000056 -0.087600 -0.614872 0.019774 -0.004105 -0.007151 0.000244 0.000095 0.000635 -0.000076 0.000168 -0.000047 -0.000848 0.000369 -0.000132 0.000412 0.000065 0.000226 0.000190 -0.000075 0.000124 0.000070 0.000409 0.000017 0.000030 0.000016 0.000033 0.000009 0.000003 -0.000209 -0.001713 0.003377 -0.051804 0.048436 0.000091 0.000007 0.000094 -0.000098 0.000050 -0.000067 -0.000091 0.000244 0.000012 0.000617 0.000076 0.000280 0.000174 -0.000012 0.000142 -0.000002 0.000046 -0.000007 -0.000008 0.000012 0.000059 0.000031 0.000022 0.000330 0.003652 0.001297 -0.040607 0.039256 -0.0219 -0.0141 0.9997 0.1367 0.9905 0.0169 0.9904 -0.1371 0.0198 -0.0063 0.001 0.0053 -0.847 0.136 0.711 -0.302 0.048 0.254 -0.282 0.045 0.237 1 C 13 -0.0221 -0.0138 0.9997 0.3743 0.9271 0.021 0.927 -0.3747 0.0153 -0.0025 -5.0E-4 0.003 -0.339 -0.069 0.408 -0.121 -0.024 0.146 -0.113 -0.023 0.136 2 C 13 -0.0214 -0.0139 0.9997 0.2557 0.9666 0.0189 0.9665 -0.256 0.0171 -0.016 -0.0025 0.0185 -2.142 -0.341 2.483 -0.764 -0.122 0.886 -0.714 -0.114 0.828 3 C 13 0.7843 0.6199 0.0256 -0.0217 -0.0138 0.9997 -0.62 0.7846 -0.0026 -0.0069 -0.0022 0.0091 -0.925 -0.296 1.221 -0.33 -0.106 0.436 -0.308 -0.099 0.407 4 C 13 -0.0217 -0.0139 0.9997 0.3305 0.9436 0.0203 0.9435 -0.3309 0.0158 -0.0047 4.0E-4 0.0043 -0.628 0.053 0.575 -0.224 0.019 0.205 -0.209 0.018 0.192 5 C 13 0.3491 0.9368 0.0208 0.9368 -0.3495 0.0152 -0.0215 -0.0141 0.9997 -0.0021 4.0E-4 0.0017 -0.282 0.049 0.233 -0.101 0.018 0.083 -0.094 0.016 0.078 6 C 13 0.8694 0.4934 0.0256 -0.0216 -0.0138 0.9997 -0.4936 0.8697 0.0013 -0.1062 -0.0757 0.1819 -14.256 -10.157 24.413 -5.087 -3.624 8.711 -4.755 -3.388 8.143 7 C 13 -0.0216 -0.0138 0.9997 0.8698 0.4928 0.0256 -0.493 0.8701 0.0014 -0.013 0.0043 0.0087 -1.74 0.575 1.166 -0.621 0.205 0.416 -0.581 0.192 0.389 8 C 13 0.9318 0.3622 0.0252 -0.0217 -0.0137 0.9997 -0.3624 0.932 0.0049 -0.0071 -0.0024 0.0095 -0.956 -0.323 1.279 -0.341 -0.115 0.456 -0.319 -0.108 0.427 9 C 13 -0.0218 -0.0141 0.9997 0.956 -0.2928 0.0167 0.2925 0.9561 0.0198 -0.0162 -0.0034 0.0196 -2.175 -0.461 2.636 -0.776 -0.165 0.94 -0.725 -0.154 0.879 10 C 13 -0.0232 -0.012 0.9997 0.8085 -0.5884 0.0117 0.5881 0.8085 0.0234 -0.0016 -0.001 0.0026 -0.22 -0.131 0.351 -0.079 -0.047 0.125 -0.073 -0.044 0.117 11 C 13 -0.0216 -0.0135 0.9997 0.813 -0.5822 0.0097 0.5819 0.8129 0.0235 -0.0058 -0.0037 0.0095 -3.104 -1.955 5.058 -1.108 -0.697 1.805 -1.035 -0.652 1.687 12 H 1 -0.0218 -0.0139 0.9997 0.9068 -0.4213 0.0139 0.421 0.9068 0.0217 -0.006 0.0011 0.0049 -0.81 0.151 0.658 -0.289 0.054 0.235 -0.27 0.051 0.22 13 C 13 0.9723 -0.2328 0.018 0.2325 0.9724 0.0194 -0.022 -0.0147 0.9996 -0.0021 3.0E-4 0.0018 -0.278 0.038 0.241 -0.099 0.013 0.086 -0.093 0.013 0.08 14 C 13 -0.0219 -0.014 0.9997 0.9759 -0.2176 0.0183 0.2173 0.9759 0.0185 -0.0046 3.0E-4 0.0043 -0.622 0.038 0.584 -0.222 0.014 0.208 -0.207 0.013 0.195 15 C 13 -0.0219 -0.0107 0.9997 0.0292 0.9995 0.0113 0.9993 -0.0294 0.0216 -0.0011 -0.0011 0.0022 -0.582 -0.573 1.155 -0.208 -0.205 0.412 -0.194 -0.191 0.385 16 H 1 -0.0221 -0.0137 0.9997 -0.009 0.9999 0.0135 0.9997 0.0087 0.0223 -0.0072 -0.0041 0.0112 -3.823 -2.166 5.99 -1.364 -0.773 2.137 -1.275 -0.723 1.998 17 H 1 -0.0216 -0.0136 0.9997 0.5514 0.8339 0.0233 0.834 -0.5517 0.0105 -6.0E-4 -5.0E-4 0.0011 -0.324 -0.241 0.566 -0.116 -0.086 0.202 -0.108 -0.081 0.189 18 H 1 0.1947 0.9807 0.0183 -0.0219 -0.0143 0.9997 0.9806 -0.1951 0.0187 -6.0E-4 -5.0E-4 0.0012 -0.343 -0.271 0.614 -0.122 -0.097 0.219 -0.114 -0.09 0.205 19 H 1 -0.0216 -0.0138 0.9997 0.8759 0.4818 0.0256 -0.482 0.8762 0.0017 -8.0E-4 0.0 8.0E-4 -0.415 0.004 0.411 -0.148 0.001 0.147 -0.138 0.001 0.137 20 H 1 0.8687 -0.4939 0.0367 -0.0431 -0.0015 0.9991 0.4934 0.8695 0.0226 -0.001 -0.001 0.002 -0.53 -0.529 1.058 -0.189 -0.189 0.378 -0.177 -0.176 0.353 21 H 1 0.9376 -0.3474 0.0152 -0.0214 -0.014 0.9997 0.347 0.9376 0.0206 -6.0E-4 -5.0E-4 0.0011 -0.335 -0.257 0.592 -0.12 -0.092 0.211 -0.112 -0.086 0.197 22 H 1 -0.0223 -0.0138 0.9997 0.9991 0.0366 0.0228 -0.0369 0.9992 0.013 -6.0E-4 -5.0E-4 0.0011 -0.323 -0.244 0.567 -0.115 -0.087 0.202 -0.108 -0.081 0.189 23 H 1 0.8875 0.46 0.0275 -0.0235 -0.0143 0.9996 -0.4602 0.8878 0.0018 -0.0719 -0.0707 0.1425 -38.348 -37.696 76.043 -13.683 -13.451 27.134 -12.791 -12.574 25.365 24 H 1 0.9049 0.4255 -0.0144 0.0141 0.0038 0.9999 -0.4255 0.905 0.0025 -0.5324 -0.5321 1.0645 -71.442 -71.408 142.85 -25.492 -25.48 50.972 -23.831 -23.819 47.65 25 C 13 -0.0218 -0.013 0.9997 -0.2361 0.9717 0.0075 0.9715 0.2358 0.0242 -0.07 -0.0082 0.0782 -37.343 -4.374 41.717 -13.325 -1.561 14.886 -12.456 -1.459 13.915 26 H 1 0.7739 0.3615 0.52 -0.5108 0.8417 0.175 -0.3744 -0.401 0.8361 -0.0697 -0.0085 0.0783 -37.215 -4.542 41.757 -13.279 -1.621 14.9 -12.414 -1.515 13.929 27 H 1 6.03544699e-02 -1.21365214e-01 -2.66599461e-04 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 6 6 6 6 6 6 6 6 6 6 6 1 6 6 6 1 1 1 1 1 1 1 1 1 6 1 1 1 0.000507831 0.000237048 0.000011840 0.000419930 0.001582779 0.000029396 -0.001909212 0.002865631 -0.000002454 -0.001485446 0.001784336 -0.000005549 -0.001109882 0.000655959 -0.000015584 -0.000058511 0.000056251 -0.000003115 -0.002033814 0.004763365 0.000011528 -0.000749311 0.001299131 0.000002015 -0.000876649 0.002671685 0.000019898 -0.001517797 0.004009952 0.000020481 -0.001636058 0.000730153 -0.000026887 -0.000273743 -0.000024331 -0.000007376 -0.000380453 -0.000245553 -0.000008508 -0.000011905 0.000144560 0.000005356 0.000014280 0.001569556 0.000025012 0.000079997 -0.000003897 0.000001010 0.000152463 0.000194699 0.000005084 -0.000156335 0.000011815 -0.000003395 -0.000004225 -0.000039600 -0.000001185 -0.000071288 0.000097447 -0.000000414 -0.000031296 -0.000064723 -0.000001102 0.000039652 -0.000012996 0.000001302 0.000084913 0.000171362 0.000004744 -0.000243542 0.000748642 -0.000002287 0.011211648 -0.023360844 -0.000061044 0.000115614 -0.000169362 0.000002384 -0.000040014 0.000166174 -0.000053291 -0.000036847 0.000160761 0.000052141 0.023360844 0.002999137 (Enter /opt/software/gaussian/g16/l716.exe) 0.7556 0.7550 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7547 0.7547 0.7547 0.7546 0.7547 0.7549 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7548 0.7548 0.7548 0.7548 0.7549 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7549 0.7548 0.7548 0.7549 0.7549 0.7549 0.7549 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7548 0.7547 0.7547 0.7547 0.7548 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7548 0.7548 0.7548 0.7548 0.7548 0.7548 0.7547 0.7547 0.7547 0.7548 0.7548 0.7547 0.7548 0.7547 0.7548 0.7547 0.7547 0.7548 0.7547 0.7547 0.7547 0.7547 open 1 1 1 -579.255816065822 -579.255817369729 -0.000001303907 -579.255817435818 -0.000000066090 -579.255817452339 -0.000000016520 -579.255817457966 -0.000000005627 -579.255817458627 -0.000000000661 -579.255817458752 -0.000000000125 -579.255817458761 -0.000000000009 -579.255817458776 -0.000000000015 -579.255817459 9 0.7547 5.768068628784e+02 -3.112197477564e+03 1.071566324819e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12079202750 LenY= 12079012213 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. 0.7547 (Enter /opt/software/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00007 0.00006 -0.00006 0.00004 -0.00007 0.00008 0.00242 0.00011 0.00348 0.00588 0.00143 -0.00000 -0.00001 0.00006 0.00013 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.16594 -0.01699 -0.01697 -0.01676 -0.07725 0.07222 -0.06617 0.04768 -0.07418 0.08643 2.71920 0.12040 3.90822 6.61514 1.61026 -0.00854 -0.01567 0.06257 0.14166 0.01711 -0.02953 0.01965 -0.03943 -0.01896 0.04226 -0.01052 -0.02975 -0.19528 186.55052 -75.95152 -75.86796 -74.90321 -0.02756 0.02577 -0.02361 0.01701 -0.02647 0.03084 0.97028 0.04296 1.39455 2.36045 0.57458 -0.00305 -0.00559 0.02233 0.05055 0.00610 -0.01054 0.00701 -0.01407 -0.00677 0.01508 -0.00375 -0.01062 -0.06968 66.56586 -27.10139 -27.07157 -26.72733 -0.02577 0.02409 -0.02207 0.01590 -0.02474 0.02883 0.90703 0.04016 1.30364 2.20657 0.53712 -0.00285 -0.00523 0.02087 0.04725 0.00571 -0.00985 0.00655 -0.01315 -0.00632 0.01410 -0.00351 -0.00992 -0.06514 62.22656 -25.33470 -25.30683 -24.98502 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 0.000945 0.000405 0.001432 0.002098 0.001902 0.000998 -0.004406 0.001447 -0.003969 -0.007302 -0.003946 -0.001259 -0.000674 -0.001595 -0.002787 0.000490 -0.000110 0.001426 0.000911 0.000731 0.000037 -0.000806 -0.001650 -0.002420 -0.544929 -0.045899 0.076286 -0.024387 -0.000799 -0.001147 -0.002442 -0.001490 -0.001006 -0.000724 -0.003570 0.000591 0.006542 0.000009 0.000418 -0.001633 0.001341 0.002986 0.005081 -0.000452 -0.000820 -0.000609 -0.000531 0.000916 0.000308 0.001895 0.003221 -0.002230 -0.295959 0.039958 -0.062180 0.025967 -0.000146 0.000742 0.001010 -0.000608 -0.000896 -0.000274 0.007976 -0.002038 -0.002573 0.007293 0.003528 0.002892 -0.000667 -0.001392 -0.002294 -0.000038 0.000929 -0.000816 -0.000380 -0.001648 -0.000345 -0.001089 -0.001570 0.004650 0.840888 0.005941 -0.014106 -0.001579 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 0.000336 0.000245 -0.000503 -0.001876 -0.000637 -0.000212 -0.002687 -0.004097 -0.005742 -0.001991 0.001264 0.000568 0.002236 0.001488 -0.000416 0.000281 0.000412 -0.000825 0.000003 -0.002705 0.001517 0.001149 -0.000830 -0.000237 0.031198 0.054267 0.009488 -0.064976 0.000972 0.001959 0.003513 0.002393 0.000854 0.000968 0.006591 0.001912 0.002837 0.002824 -0.001945 -0.002272 -0.001495 -0.000285 0.000041 0.000676 0.001341 0.000379 0.000411 0.000325 -0.001087 -0.000142 0.000041 0.001067 -0.077515 0.020373 0.008657 -0.029258 0.000345 -0.000059 -0.000401 -0.001434 -0.000056 -0.000447 -0.006174 -0.001700 -0.006677 -0.010563 -0.006851 -0.001672 -0.002098 -0.001459 -0.001598 0.000185 0.000564 -0.000162 -0.000032 -0.000481 -0.001232 -0.000455 -0.000109 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24.22421 24.23538 24.24176 24.28418 24.28523 8.61817837e-03 1.59601400e-02 -5.16828641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0219 0.0406 -0.1314 0.1392 -78.1332 -85.9142 -89.7279 3.7883 -3.8551 10.3606 6.4585 -1.3224 -5.1361 3.7883 -3.8551 10.3606 -11.1779 40.7892 25.3684 -3.7750 11.5849 10.5545 -2.8811 13.6898 7.6793 -0.0583 -2386.8373 -1210.0339 -757.9018 -379.6689 -193.0408 -477.0758 -83.5810 -175.7395 -104.7538 -577.4458 -567.8337 -300.2545 -5.5403 -10.5651 -162.9244 0 -579.2558175 0.754747 0. 0.750016 8.266E-9 8.57E-6 4.8017662,-0.9831947,-3.8185715,2.8164907,-2.8662071,7.7028665 C01 [X(C15H13)] 0.0086182 0.0159601 -0.0516829 0.000000491 -0.000004114 0.000000900 -0.000006958 0.000000830 0.000000900 0.000015663 -0.000015880 0.000008129 0.000006868 0.000003792 -0.000003009 -0.000001897 0.000003592 0.000000523 -0.000003258 0.000006268 0.000005591 0.000000367 0.000040863 0.000024663 -0.000007276 -0.000000820 0.000001231 0.000012510 -0.000002005 -0.000005510 -0.000002429 -0.000030241 -0.000011420 0.000000587 -0.000009995 -0.000002691 -0.000002697 -0.000007799 -0.000000529 0.000002583 -0.000002748 -0.000001833 0.000006507 0.000003688 -0.000004949 -0.000005978 -0.000002899 -0.000008949 -0.000001926 0.000001740 0.000005128 0.000001394 -0.000007236 0.000005065 -0.000001167 0.000005439 -0.000000412 -0.000001262 0.000006338 0.000004557 -0.000000239 0.000004435 -0.000004677 0.000000258 -0.000004406 -0.000003456 0.000001123 -0.000002126 -0.000003992 0.000003716 0.000005625 -0.000005639 -0.000008263 -0.000009219 -0.000004095 -0.000004875 0.000013890 -0.000007749 0.000011136 0.000003965 0.000003424 -0.000003160 -0.000009898 -0.000000784 -0.000011816 0.000008918 0.000009583 180.16049999999996 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;s7;;s25;s25;s25;/rC:-2.9446,-2.2463,-1.2558;-1.6394,-2.0616,-1.5971;-.8605,-1.0283,-.9852;-1.482,-.1871,-.0026;-2.8565,-.4143,.3264;-3.5633,-1.4088,-.2782;.4803,-.8199,-1.3129;-.7329,.8223,.605;.6102,1.0235,.2842;1.2313,.1827,-.6983;2.6167,.3804,-.9956;3.0831,-.2598,-1.7368;3.337,1.3424,-.355;2.7181,2.1811,.6214;1.3994,2.0296,.9262;-3.5247,-3.0319,-1.7252;-1.1655,-2.6951,-2.3393;-3.3226,.2243,1.069;-4.6032,-1.5723,-.0213;-1.2025,1.4569,1.3506;4.3875,1.4794,-.5826;3.3084,2.942,1.1182;.9254,2.6639,1.6677;.9523,-1.4596,-2.0526;1.6438,-1.6352,1.9966;2.1035,-.7407,2.3894;.5697,-1.6897,1.8985;2.259,-2.4607,1.6719; Gaussian 16 GINC-NODE001 QSB14101 Anthracene + Me radical ES64L-G16RevC.01 UM062X 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311++G(d,p) 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 0 180.16049999999996 AuxInfo=1/0/N:1,6,13,14,2,5,11,15,7,8,3,4,10,9;25/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3;1.3/rA:28nC3C3C3C3C3C3C3C3C3C3C3HC3C3C3HHHHHHHHHC3HHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;s7;;s25;s25;s25;/rC:-2.9446,-2.2463,-1.2558;-1.6394,-2.0616,-1.5971;-.8605,-1.0283,-.9852;-1.482,-.1871,-.0026;-2.8565,-.4143,.3264;-3.5633,-1.4088,-.2782;.4803,-.8199,-1.3129;-.7329,.8223,.605;.6102,1.0235,.2842;1.2313,.1827,-.6983;2.6167,.3804,-.9956;3.0831,-.2598,-1.7368;3.337,1.3424,-.355;2.7181,2.1811,.6214;1.3994,2.0296,.9262;-3.5247,-3.0319,-1.7252;-1.1655,-2.6951,-2.3393;-3.3226,.2243,1.069;-4.6032,-1.5723,-.0213;-1.2025,1.4569,1.3506;4.3875,1.4794,-.5826;3.3084,2.942,1.1182;.9254,2.6639,1.6677;.9523,-1.4596,-2.0526;1.6438,-1.6352,1.9966;2.1035,-.7407,2.3894;.5697,-1.6897,1.8985;2.259,-2.4607,1.6719; Anthracene + Me radical 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 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "anth_rad_CH4_d_r_sCH_32ts_ircr.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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 16 3 17 4 7 5 8 6 18 19 10 24 9 20 10 15 11 12 13 14 21 15 22 23 25 26 27 28 1.3617 1.4283 1.0835 1.4314 1.0847 1.4351 1.3959 1.4314 1.3961 1.3617 1.0847 1.0835 1.3954 1.0859 1.3955 1.086 1.4346 1.4308 1.4307 1.0848 1.3618 1.4282 1.0835 1.3619 1.0836 1.0848 4.1116 1.0797 1.08 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 16 16 3 17 17 4 7 7 5 8 8 6 18 18 5 19 19 10 24 24 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.4802 120.1974 119.3224 120.822 120.7312 118.4468 118.6981 122.01 119.2916 118.6961 119.2977 122.006 120.8185 118.4566 120.7249 120.4851 119.3105 120.2044 121.3876 119.3088 119.2991 121.3798 119.2938 119.3231 119.3153 121.946 118.7268 119.3246 121.9365 118.7229 118.4706 120.8009 120.7262 120.4774 120.2162 119.3065 120.4838 119.3213 120.1949 120.7848 118.4793 120.734 113.2299 75.2496 80.3433 119.8875 120.0215 120.0593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 7 7 24 24 25 25 12 12 -1 -2 165.5785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 53.7029 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 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 24 24 3 3 3 10 10 10 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 25 25 25 25 25 25 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 24 10 24 6 18 6 18 9 20 9 20 1 19 1 19 9 11 9 11 26 27 28 26 27 28 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 23 0.044 -179.9802 -179.9756 0.0002 -0.0114 179.9722 -179.992 -0.0084 -0.0256 179.7789 179.9981 -0.1975 -0.024 179.8196 -179.8338 0.0097 -179.3385 -0.1155 0.4648 179.6878 0.0565 -179.9533 -179.7826 0.2076 -0.4974 -179.8246 179.3407 0.0135 -0.0395 179.977 179.9705 -0.0129 -0.4528 178.0748 -179.6759 -1.1483 -116.6971 -0.6911 120.1014 6.3911 122.3971 -116.8105 0.5097 -178.2167 179.8367 1.1104 -0.0341 -178.6093 178.7334 0.1583 178.1645 -1.3337 -0.569 179.9327 1.264 -178.1785 179.8001 0.3576 -0.4751 179.5701 -179.905 0.1402 0.0602 -179.8734 -179.9846 0.0817 0.4678 179.9547 -179.5991 -0.1122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00107 0.00152 0.00306 0.01246 0.01333 0.01405 0.01492 0.01598 0.01609 0.01760 0.01877 0.01929 0.02123 0.02138 0.02178 0.02230 0.02264 0.02297 0.02347 0.02391 0.02429 0.02440 0.02752 0.02754 0.02822 0.02882 0.05399 0.05926 0.09863 0.10729 0.10831 0.11240 0.11254 0.11661 0.12146 0.12148 0.12171 0.12291 0.16239 0.17481 0.17905 0.18654 0.18796 0.19171 0.19602 0.20066 0.20146 0.21604 0.23371 0.26659 0.30201 0.35392 0.35584 0.35824 0.35970 0.36152 0.36194 0.36290 0.36406 0.36535 0.36554 0.36861 0.36996 0.37310 0.37377 0.37458 0.37574 0.39499 0.40702 0.41975 0.42413 0.47158 0.50000 0.52092 0.52168 0.53472 0.53667 Angle between quadratic step and forces= 74.78 degrees. 1 2 0.00055027 0.00000017 0.00000015 0.00000002 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 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 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 2.57322 2.69900 2.04754 2.70496 2.04984 2.71192 2.63785 2.70504 2.63819 2.57325 2.04986 2.04754 2.63687 2.05207 2.63702 2.05215 2.71094 2.70390 2.70361 2.04992 2.57343 2.69894 2.04759 2.57370 2.04767 2.05001 7.76988 2.04040 2.04090 2.03980 2.10278 2.09784 2.08257 2.10874 2.10716 2.06729 2.07167 2.12948 2.08203 2.07164 2.08214 2.12941 2.10868 2.06746 2.10705 2.10286 2.08236 2.09796 2.11861 2.08233 2.08216 2.11848 2.08207 2.08258 2.08244 2.12836 2.07217 2.08261 2.12819 2.07211 2.06770 2.10837 2.10707 2.10273 2.09817 2.08229 2.10284 2.08255 2.09780 2.10809 2.06785 2.10721 1.97624 1.31335 1.40226 2.09243 2.09477 2.09543 2.88989 0.93729 0.00077 -3.14125 -3.14117 0.00000 -0.00020 3.14111 -3.14145 -0.00015 -0.00045 3.13773 3.14156 -0.00345 -0.00042 3.13844 -3.13869 0.00017 -3.13005 -0.00202 0.00811 3.13614 0.00099 -3.14078 -3.13780 0.00362 -0.00868 -3.13853 3.13009 0.00024 -0.00069 3.14119 3.14108 -0.00023 -0.00790 3.10799 -3.13594 -0.02004 -2.03675 -0.01206 2.09617 0.11155 2.13623 -2.03873 0.00890 -3.11047 3.13874 0.01938 -0.00060 -3.11732 3.11949 0.00276 3.10956 -0.02328 -0.00993 3.14042 0.02206 -3.10980 3.13810 0.00624 -0.00829 3.13409 -3.13993 0.00245 0.00105 -3.13938 -3.14132 0.00143 0.00817 3.14080 -3.13460 -0.00196 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00007 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00177 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00006 -0.00011 0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00009 -0.00049 0.00102 0.00018 -0.00005 -0.00010 0.00019 -0.00023 -0.00000 -0.00005 -0.00003 -0.00008 -0.00000 0.00000 0.00002 0.00003 -0.00001 0.00016 0.00004 0.00021 0.00004 0.00007 -0.00013 -0.00010 0.00005 -0.00001 0.00022 0.00016 -0.00004 -0.00002 -0.00007 -0.00005 -0.00003 -0.00005 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00021 -0.00018 -0.00015 -0.00012 0.00037 0.00054 0.00001 0.00061 0.00078 0.00025 0.00004 0.00004 0.00006 0.00007 0.00008 0.00005 0.00007 0.00004 -0.00008 -0.00005 -0.00007 -0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00003 -0.00000 0.00001 -0.00003 -0.00002 -0.00005 0.00005 0.00002 0.00009 0.00005 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00007 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00177 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00006 -0.00011 0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00009 -0.00049 0.00102 0.00018 -0.00005 -0.00010 0.00019 -0.00023 -0.00000 -0.00005 -0.00003 -0.00008 -0.00000 0.00000 0.00002 0.00003 -0.00001 0.00016 0.00004 0.00021 0.00004 0.00007 -0.00013 -0.00010 0.00005 -0.00001 0.00022 0.00016 -0.00004 -0.00002 -0.00007 -0.00005 -0.00003 -0.00005 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00021 -0.00018 -0.00015 -0.00012 0.00037 0.00054 0.00001 0.00061 0.00078 0.00025 0.00004 0.00004 0.00006 0.00007 0.00008 0.00005 0.00007 0.00004 -0.00008 -0.00005 -0.00007 -0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00003 -0.00000 0.00001 -0.00003 -0.00002 -0.00005 0.00005 0.00002 0.00009 0.00005 2.57322 2.69902 2.04754 2.70497 2.04985 2.71191 2.63782 2.70505 2.63818 2.57324 2.04986 2.04754 2.63680 2.05209 2.63704 2.05215 2.71094 2.70388 2.70360 2.04991 2.57344 2.69895 2.04759 2.57371 2.04767 2.05001 7.76811 2.04041 2.04091 2.03977 2.10277 2.09784 2.08257 2.10874 2.10717 2.06728 2.07168 2.12949 2.08201 2.07164 2.08213 2.12941 2.10868 2.06747 2.10704 2.10286 2.08238 2.09794 2.11867 2.08222 2.08221 2.11847 2.08207 2.08259 2.08246 2.12834 2.07218 2.08257 2.12823 2.07211 2.06768 2.10836 2.10710 2.10274 2.09817 2.08228 2.10283 2.08257 2.09778 2.10809 2.06788 2.10718 1.97633 1.31287 1.40328 2.09261 2.09472 2.09533 2.89008 0.93707 0.00077 -3.14130 -3.14120 -0.00008 -0.00020 3.14111 -3.14143 -0.00012 -0.00046 3.13789 -3.14159 -0.00324 -0.00038 3.13851 -3.13883 0.00007 -3.13000 -0.00203 0.00833 3.13631 0.00095 -3.14080 -3.13787 0.00357 -0.00871 -3.13858 3.13009 0.00022 -0.00067 3.14121 3.14108 -0.00023 -0.00811 3.10781 -3.13609 -0.02016 -2.03638 -0.01152 2.09617 0.11215 2.13701 -2.03848 0.00894 -3.11042 3.13881 0.01945 -0.00052 -3.11727 3.11956 0.00280 3.10948 -0.02332 -0.01001 3.14038 0.02203 -3.10982 3.13811 0.00626 -0.00833 3.13407 -3.13996 0.00245 0.00106 -3.13941 -3.14134 0.00138 0.00822 3.14082 -3.13451 -0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.003177 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.129442e-08 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.361690 0.000000 2.429089 1.431404 0.000000 2.819635 2.466010 1.435085 0.000000 2.422281 2.809767 2.466022 1.431447 0.000000 1.428251 2.422210 2.819569 2.429097 1.361703 0.000000 3.710515 2.472987 1.395890 2.442979 3.739786 4.215243 0.000000 4.215491 3.739981 2.443210 1.396070 2.473135 3.710673 2.801193 0.000000 5.069534 4.256515 2.825610 2.434161 3.753282 4.863223 2.442496 1.395453 0.000000 4.863080 3.753118 2.434027 2.825420 4.256370 5.069333 1.395373 2.442449 1.434565 0.000000 6.156005 4.943704 3.751766 4.255351 5.686442 6.473747 2.471028 3.738570 2.465263 1.430688 0.000000 6.364816 5.056475 4.087447 4.883944 6.289607 6.900904 2.695910 4.606090 3.441832 2.168700 1.084769 0.000000 7.290362 6.155878 4.861718 5.068194 6.473787 7.428990 3.708649 4.213802 2.818816 2.428305 1.361802 2.130910 0.000000 7.429164 6.473809 5.068291 4.861957 6.156246 7.290630 4.213721 3.708917 2.428368 2.818804 2.422245 3.413515 1.428220 0.000000 6.474216 5.686798 4.255743 3.752189 4.944204 6.156475 3.738767 2.471347 1.430842 2.465445 2.809830 3.894590 2.422444 1.361943 0.000000 1.083511 2.124241 3.414729 3.902977 3.392255 2.174768 4.593819 5.298919 6.130397 5.831677 7.063591 7.165764 8.252014 8.464932 7.542957 0.000000 2.130826 1.084727 2.169048 3.442438 3.894487 3.413476 2.697838 4.607291 4.885032 4.088926 5.056663 4.933995 6.364856 6.901100 6.290074 2.460986 0.000000 3.413499 3.894499 3.442532 2.169204 1.084739 2.130783 4.607206 2.698086 4.089240 4.885046 6.289928 7.010001 6.901365 6.365517 5.057362 4.295540 4.979213 0.000000 2.174641 3.392118 3.902909 3.414798 2.124327 1.083513 5.298671 4.594049 5.831891 6.130233 7.542524 7.983988 8.464840 8.252414 7.064174 2.489297 4.295449 2.461018 0.000000 4.852053 4.610839 3.427681 2.147529 2.699307 4.054522 3.887141 1.085950 2.147290 3.427075 4.609739 5.553809 4.850674 4.053030 2.697724 5.916326 5.554763 2.468527 4.756382 0.000000 8.251903 7.063371 5.830239 6.128996 7.542388 8.464623 4.591981 5.297194 3.902174 3.414103 2.124560 2.461358 1.083538 2.174589 3.392355 9.179358 7.165745 7.984293 9.511039 5.914835 0.000000 8.464888 7.542490 6.129155 5.830520 7.063802 8.252260 5.297177 4.592219 3.414121 3.902212 3.392312 4.295664 2.174784 1.083580 2.124499 9.511235 7.984113 7.166473 9.179869 4.754702 2.489227 0.000000 6.901759 6.290285 4.884618 4.088213 5.057377 6.365708 4.606444 2.696478 2.168973 3.442093 3.894639 4.979393 3.413775 2.131157 1.084816 7.984840 7.010457 4.935121 7.166813 2.466795 4.295736 2.461324 0.000000 4.054620 2.699426 2.147496 3.427549 4.610800 4.852028 1.085910 3.887095 3.426893 2.146927 2.696936 2.465669 4.052162 4.850073 4.609584 4.756405 2.468558 5.554785 5.916281 4.973038 4.753848 5.914305 5.553846 0.000000 5.657369 4.886313 3.940945 3.983075 4.953125 5.686865 3.601577 3.691175 3.327149 3.276833 3.736719 4.231028 4.154980 4.196449 3.825821 6.520469 5.274061 5.383690 6.565162 4.252097 4.886845 4.949093 4.371196 4.111646 0.000000 6.406112 5.625485 4.500613 4.345566 5.381855 6.298847 4.043231 3.697575 3.126374 3.338694 3.602537 4.267984 3.659587 3.469938 3.211110 7.338702 6.071765 5.667246 7.175175 4.103433 4.356359 4.077941 3.674268 4.644730 1.079734 0.000000 4.754985 4.151783 3.286080 3.175128 3.979572 4.679583 3.328275 3.111255 3.157431 3.269097 4.105106 4.645110 4.683007 4.607637 3.932861 5.629975 4.688312 4.416067 5.518885 3.652691 5.547518 5.437112 4.374259 3.976280 1.079998 1.869321 0.000000 5.974544 5.103217 4.340823 4.687013 5.671526 6.229635 3.842476 4.568045 4.096794 3.696108 3.913510 4.140300 4.442325 4.781279 4.632241 6.731856 5.279377 6.223094 7.123595 5.237584 5.013737 5.531401 5.295275 4.072077 1.079416 1.870081 1.870665 0.000000 1.3468823 0.3985581 0.3699267 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. NBasis= 421 RedAO= T EigKep= 1.01D-06 NBF= 421 NBsUse= 415 1.00D-06 EigRej= 7.10D-07 NBFU= 415 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= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -579.255817458765 -579.255817459 1 0.7547 5.768068632878e+02 -3.112197476351e+03 1.071566323196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12079202750 LenY= 12079012213 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. 0.7547 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 8660 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=7932776800. 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= 88831 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 12079595520 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.30D-14 1.15D-09 XBig12= 4.79D+02 9.24D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.30D-14 1.15D-09 XBig12= 4.05D+01 6.10D-01. 84 vectors produced by pass 2 Test12= 4.30D-14 1.15D-09 XBig12= 8.03D-01 1.37D-01. 84 vectors produced by pass 3 Test12= 4.30D-14 1.15D-09 XBig12= 6.34D-03 1.14D-02. 84 vectors produced by pass 4 Test12= 4.30D-14 1.15D-09 XBig12= 4.31D-05 9.90D-04. 84 vectors produced by pass 5 Test12= 4.30D-14 1.15D-09 XBig12= 4.13D-07 6.55D-05. 84 vectors produced by pass 6 Test12= 4.30D-14 1.15D-09 XBig12= 3.25D-09 5.37D-06. 42 vectors produced by pass 7 Test12= 4.30D-14 1.15D-09 XBig12= 1.86D-11 3.29D-07. 4 vectors produced by pass 8 Test12= 4.30D-14 1.15D-09 XBig12= 1.07D-13 2.66D-08. 3 vectors produced by pass 9 Test12= 4.30D-14 1.15D-09 XBig12= 1.05D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.193 73.236 202.761 -1.248 49.862 162.665 321.472 66.744 225.764 -10.412 61.095 187.953 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 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00007 0.00006 -0.00006 0.00004 -0.00007 0.00008 0.00242 0.00011 0.00348 0.00588 0.00143 -0.00000 -0.00001 0.00006 0.00013 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.16594 -0.01699 -0.01697 -0.01676 -0.07719 0.07216 -0.06609 0.04760 -0.07412 0.08637 2.71910 0.12051 3.90813 6.61523 1.61019 -0.00852 -0.01559 0.06250 0.14174 0.01709 -0.02951 0.01963 -0.03941 -0.01901 0.04223 -0.01049 -0.02978 -0.19523 186.55049 -75.95153 -75.86793 -74.90322 -0.02754 0.02575 -0.02358 0.01698 -0.02645 0.03082 0.97024 0.04300 1.39452 2.36048 0.57456 -0.00304 -0.00556 0.02230 0.05058 0.00610 -0.01053 0.00700 -0.01406 -0.00678 0.01507 -0.00374 -0.01063 -0.06966 66.56585 -27.10139 -27.07156 -26.72733 -0.02575 0.02407 -0.02204 0.01588 -0.02473 0.02881 0.90700 0.04020 1.30361 2.20660 0.53710 -0.00284 -0.00520 0.02085 0.04728 0.00570 -0.00984 0.00655 -0.01315 -0.00634 0.01409 -0.00350 -0.00993 -0.06512 62.22654 -25.33470 -25.30682 -24.98503 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 0.000945 0.000405 0.001432 0.002098 0.001902 0.000998 -0.004406 0.001447 -0.003969 -0.007302 -0.003946 -0.001259 -0.000675 -0.001595 -0.002787 0.000490 -0.000109 0.001426 0.000911 0.000731 0.000037 -0.000806 -0.001650 -0.002420 -0.544929 -0.045899 0.076286 -0.024387 -0.000799 -0.001147 -0.002442 -0.001490 -0.001006 -0.000724 -0.003570 0.000591 0.006542 0.000009 0.000418 -0.001633 0.001341 0.002986 0.005081 -0.000452 -0.000820 -0.000609 -0.000531 0.000916 0.000308 0.001895 0.003221 -0.002230 -0.295960 0.039958 -0.062180 0.025967 -0.000146 0.000742 0.001010 -0.000608 -0.000896 -0.000274 0.007976 -0.002038 -0.002573 0.007293 0.003528 0.002892 -0.000667 -0.001392 -0.002294 -0.000038 0.000929 -0.000816 -0.000380 -0.001648 -0.000345 -0.001089 -0.001570 0.004650 0.840888 0.005941 -0.014106 -0.001579 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 0.000336 0.000245 -0.000503 -0.001876 -0.000638 -0.000212 -0.002687 -0.004097 -0.005742 -0.001991 0.001264 0.000568 0.002236 0.001488 -0.000416 0.000281 0.000412 -0.000825 0.000003 -0.002705 0.001517 0.001149 -0.000830 -0.000237 0.031198 0.054267 0.009488 -0.064976 0.000972 0.001959 0.003513 0.002393 0.000854 0.000968 0.006591 0.001912 0.002836 0.002824 -0.001945 -0.002272 -0.001495 -0.000285 0.000041 0.000676 0.001341 0.000379 0.000411 0.000325 -0.001087 -0.000142 0.000041 0.001067 -0.077515 0.020372 0.008657 -0.029258 0.000345 -0.000059 -0.000401 -0.001434 -0.000056 -0.000447 -0.006174 -0.001700 -0.006677 -0.010564 -0.006851 -0.001672 -0.002098 -0.001459 -0.001599 0.000185 0.000564 -0.000162 -0.000032 -0.000481 -0.001232 -0.000455 -0.000109 0.000302 -0.591342 0.021765 -0.023717 0.009878 0.0935 0.8702 -0.4838 -0.5314 0.4545 0.7149 0.8419 0.1903 0.5049 -0.001 -6.0E-4 0.0016 -0.128 -0.087 0.215 -0.046 -0.031 0.077 -0.043 -0.029 0.072 1 C 13 0.6442 -0.5097 -0.5703 0.3558 0.8597 -0.3665 0.6771 0.0332 0.7351 -0.0015 -0.001 0.0025 -0.204 -0.137 0.341 -0.073 -0.049 0.122 -0.068 -0.046 0.114 2 C 13 0.2268 0.967 -0.116 -0.6497 0.239 0.7217 0.7256 -0.0883 0.6824 -0.0025 -0.0023 0.0048 -0.337 -0.307 0.644 -0.12 -0.109 0.23 -0.112 -0.102 0.215 3 C 13 0.0549 0.8349 0.5476 -0.6051 -0.4084 0.6834 0.7942 -0.3689 0.4828 -0.0026 -0.0019 0.0044 -0.343 -0.251 0.594 -0.122 -0.09 0.212 -0.114 -0.084 0.198 4 C 13 0.3167 0.6823 -0.6589 -0.0524 0.7062 0.7061 0.9471 -0.1891 0.2594 -0.0012 -0.001 0.0023 -0.167 -0.136 0.304 -0.06 -0.049 0.108 -0.056 -0.045 0.101 5 C 13 -0.2434 0.696 0.6755 0.4546 0.6971 -0.5544 0.8568 -0.1721 0.4861 -0.0011 -5.0E-4 0.0016 -0.145 -0.068 0.213 -0.052 -0.024 0.076 -0.048 -0.023 0.071 6 C 13 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