Gaussian 16 GINC-NODE044 QSB14101 Bn radical addn to benzene TS ES64L-G16RevC.01 6-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FTS #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt=(ts,calcfc,noeigentest) freq=noraman temperature=403.15 156.13909999999998 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7378,-3.0205,-1.9711;.4164,-2.2194,-.8607;-.2298,-.9921,-1.0936;-.5529,-.591,-2.3827;-.2324,-1.3997,-3.4723;.415,-2.6164,-3.2589;1.2395,-3.9696,-1.8102;-.4778,-.3598,-.2472;-1.0576,.3552,-2.5413;-.4863,-1.0861,-4.4777;.6653,-3.2512,-4.1011;.8128,-2.6075,.4783;.3317,-2.102,1.3097;1.0233,-3.6595,.6439;2.7179,-1.8803,.7938;2.5567,-.4701,.6382;2.985,-2.3707,2.108;2.3879,.336,1.7458;2.4933,-.052,-.3596;2.8114,-1.552,3.2051;3.2559,-3.4122,2.24;2.4791,-.2007,3.0369;2.2032,1.3966,1.6173;2.9537,-1.9499,4.2034;2.3422,.4369,3.9017;3.0944,-2.4459,-.0529; g16 Output=BnC6H6_d_sC12C15_11ts.log nprocshared=12 mem=48GB chk=BnC6H6_d_sC12C15_11ts #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/5=1,10=4,11=1,18=20,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,71=2,72=12,74=-55,140=1/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=12,74=-55,82=7/1,2,3 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 1/5=1,11=1,18=20,26=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 Bn radical addn to benzene TS 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 12 12 12 12 12 12 1 1 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 1 0 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 (Enter /opt/software/gaussian/g16_avx/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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 15 16 16 17 17 18 18 20 20 22 2 6 7 3 12 4 8 5 9 6 10 11 13 14 15 16 17 26 18 19 20 21 22 23 22 24 25 1.4065 1.3878 1.0855 1.4064 1.4494 1.3882 1.0852 1.3942 1.084 1.3946 1.0833 1.0839 1.0855 1.0855 2.0635 1.4279 1.428 1.0856 1.3802 1.0837 1.3798 1.0842 1.4012 1.0842 1.4017 1.0841 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 16 16 17 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 26 17 26 26 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 120.9015 119.1181 119.9792 118.12 120.9504 120.8219 120.8549 118.9625 120.1822 120.3029 119.7612 119.9358 119.5535 120.2277 120.2187 120.2641 119.7792 119.9565 117.495 116.9722 107.4192 114.8601 97.3503 97.9973 103.1289 101.0906 90.9952 117.4246 117.9526 118.2942 120.2078 119.2072 120.4238 120.2927 119.2508 120.3097 120.5172 119.8 119.6713 120.4289 119.8563 119.7012 119.6862 120.1353 120.1081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 14 14 14 12 12 17 17 26 26 12 12 16 16 26 26 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 12 3 12 5 11 5 11 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 10 6 10 1 11 1 11 16 17 26 16 17 26 16 17 26 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -0.5846 -176.8422 179.8099 3.5523 0.2471 -179.5911 179.8492 0.011 0.6568 -179.5633 176.9194 -3.3006 -164.7197 -21.9088 86.9527 19.1239 161.9348 -89.2036 -0.3922 179.5458 179.8305 -0.2315 0.0371 179.9196 -179.9007 -0.0182 0.035 179.8729 -179.8476 -0.0096 60.0389 -178.1134 -59.0028 -61.8546 59.9931 179.1037 -178.3529 -56.5052 62.6054 96.9175 -78.4878 -13.1763 171.4183 -164.8055 19.7891 -97.9672 77.6421 13.2858 -171.1049 164.8162 -19.5745 5.1146 -176.1246 -179.5364 -0.7757 -5.3166 176.023 179.1209 0.4605 3.2587 -179.7875 -175.5037 1.4501 -3.1578 179.8875 175.5046 -1.45 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. Berny optimization. saddle point Step number 2 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05071 0.00215 0.00628 0.00821 0.01426 0.01532 0.01685 0.01757 0.01766 0.01816 0.02068 0.02085 0.02358 0.02372 0.02452 0.02489 0.02578 0.02723 0.02786 0.02874 0.03165 0.03379 0.04293 0.04702 0.05382 0.06121 0.07559 0.08732 0.10540 0.10665 0.10684 0.11214 0.11437 0.11629 0.12124 0.12150 0.12406 0.12539 0.13104 0.15145 0.17637 0.18480 0.19058 0.19133 0.19372 0.19536 0.27128 0.27987 0.33327 0.34797 0.35720 0.35796 0.35926 0.35939 0.36054 0.36214 0.36298 0.36308 0.36373 0.36382 0.36560 0.36593 0.37039 0.40226 0.41990 0.42174 0.42430 0.44680 0.46560 0.47164 0.51680 0.52216 3.789181122e-11 0.00000000e+00 Linear search 1 2 0.00005763 0.00000000 0.00000000 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 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 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 2.65814 2.62242 2.05129 2.65790 2.73822 2.62327 2.05075 2.63470 2.04840 2.63553 2.04720 2.04830 2.05112 2.05112 3.90473 2.69736 2.69749 2.05138 2.60853 2.04789 2.60779 2.04877 2.64755 2.04886 2.64848 2.04860 2.04681 2.11016 2.07894 2.09406 2.06149 2.11102 2.10879 2.10933 2.07632 2.09753 2.09973 2.09016 2.09330 2.08658 2.09841 2.09819 2.09903 2.09057 2.09358 2.05156 2.04228 1.87403 2.00554 1.69738 1.70892 1.79941 1.76336 1.58638 2.04997 2.05919 2.06519 2.09791 2.08068 2.10179 2.09939 2.08146 2.09977 2.10334 2.09094 2.08871 2.10178 2.09191 2.08925 2.08890 2.09677 2.09628 -0.01030 -3.08653 3.13833 0.06210 0.00442 -3.13435 3.13891 0.00015 0.01144 -3.13393 3.08775 -0.05761 -2.87653 -0.37991 1.51815 0.33220 2.82882 -1.55631 -0.00670 3.13364 3.13871 -0.00413 0.00051 3.14013 -3.13983 -0.00021 0.00063 3.13938 -3.13900 -0.00024 1.04827 -3.10830 -1.02938 -1.07912 1.04750 3.12642 -3.11260 -0.98597 1.09294 1.69067 -1.37085 -0.22951 2.99216 -2.87949 0.34217 -1.70917 1.35569 0.23151 -2.98682 2.87977 -0.33856 0.08899 -3.07410 -3.13365 -0.01356 -0.09269 3.07230 3.12645 0.00825 0.05677 -3.13791 -3.06335 0.02516 -0.05492 3.13974 3.06331 -0.02521 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00003 -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 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00003 -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 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 2.65814 2.62242 2.05129 2.65790 2.73822 2.62326 2.05075 2.63470 2.04840 2.63553 2.04720 2.04830 2.05111 2.05112 3.90475 2.69736 2.69749 2.05138 2.60853 2.04789 2.60779 2.04877 2.64755 2.04886 2.64848 2.04860 2.04681 2.11016 2.07894 2.09406 2.06149 2.11102 2.10879 2.10933 2.07632 2.09753 2.09973 2.09016 2.09330 2.08658 2.09841 2.09819 2.09903 2.09057 2.09358 2.05157 2.04228 1.87403 2.00554 1.69736 1.70892 1.79940 1.76336 1.58639 2.04997 2.05919 2.06520 2.09791 2.08068 2.10179 2.09939 2.08146 2.09977 2.10334 2.09094 2.08871 2.10178 2.09191 2.08925 2.08890 2.09677 2.09628 -0.01030 -3.08654 3.13833 0.06209 0.00442 -3.13435 3.13891 0.00015 0.01144 -3.13393 3.08776 -0.05761 -2.87655 -0.37991 1.51815 0.33217 2.82881 -1.55631 -0.00670 3.13364 3.13871 -0.00413 0.00051 3.14013 -3.13983 -0.00021 0.00063 3.13938 -3.13900 -0.00024 1.04833 -3.10824 -1.02932 -1.07905 1.04757 3.12649 -3.11253 -0.98591 1.09301 1.69065 -1.37086 -0.22951 2.99216 -2.87951 0.34216 -1.70915 1.35570 0.23151 -2.98682 2.87978 -0.33855 0.08899 -3.07410 -3.13366 -0.01356 -0.09269 3.07230 3.12645 0.00825 0.05677 -3.13791 -3.06335 0.02516 -0.05493 3.13974 3.06331 -0.02521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000197 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.985385e-11 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 15 16 16 17 17 18 18 20 20 22 2 6 7 3 12 4 8 5 9 6 10 11 13 14 15 16 17 26 18 19 20 21 22 23 22 24 25 1.4066 1.3877 1.0855 1.4065 1.449 1.3882 1.0852 1.3942 1.084 1.3947 1.0833 1.0839 1.0854 1.0854 2.0663 1.4274 1.4275 1.0855 1.3804 1.0837 1.38 1.0842 1.401 1.0842 1.4015 1.0841 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 16 16 17 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 26 17 26 26 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 120.9032 119.1147 119.981 118.1147 120.9526 120.8248 120.8556 118.9642 120.1799 120.3056 119.7573 119.9371 119.5521 120.2302 120.2176 120.2658 119.7806 119.9534 117.5458 117.0138 107.3742 114.909 97.2527 97.9139 103.0985 101.0331 90.893 117.4546 117.9829 118.3269 120.2011 119.2142 120.424 120.2862 119.2588 120.3078 120.5126 119.802 119.674 120.4233 119.8579 119.7053 119.6854 120.1363 120.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 14 14 14 12 12 17 17 26 26 12 12 16 16 26 26 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 3 12 3 12 5 11 5 11 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 10 6 10 1 11 1 11 16 17 26 16 17 26 16 17 26 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 -0.5902 -176.8452 179.8129 3.5579 0.2531 -179.5848 179.8466 0.0087 0.6552 -179.5609 176.9152 -3.3009 -164.8131 -21.7672 86.9835 19.0335 162.0794 -89.1699 -0.3839 179.5445 179.8348 -0.2368 0.0292 179.9164 -179.899 -0.0118 0.0358 179.8735 -179.8514 -0.0138 60.0613 -178.0923 -58.9792 -61.8289 60.0175 179.1306 -178.3386 -56.4922 62.6209 96.8681 -78.5439 -13.15 171.438 -164.9828 19.6052 -97.928 77.6754 13.2645 -171.1321 164.9985 -19.3981 5.0988 -176.1331 -179.5452 -0.777 -5.3108 176.0297 179.1323 0.4727 3.2527 -179.789 -175.517 1.4413 -3.1468 179.894 175.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 7 8 9 10 11 13 14 19 21 23 24 25 26 1 2 3 4 5 6 12 15 16 17 18 20 22 6-311++G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 26 26 26 1.00e+00 60 F C-PCM UFF Total charges None Matrix inversion 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7378,-3.0205,-1.9711;.4164,-2.2194,-.8607;-.2298,-.9921,-1.0936;-.5529,-.591,-2.3827;-.2324,-1.3997,-3.4723;.415,-2.6164,-3.2589;1.2395,-3.9696,-1.8102;-.4778,-.3598,-.2472;-1.0576,.3552,-2.5413;-.4863,-1.0861,-4.4777;.6654,-3.2512,-4.1011;.8128,-2.6076,.4783;.3317,-2.102,1.3097;1.0233,-3.6595,.6439;2.7179,-1.8803,.7938;2.5567,-.4701,.6382;2.985,-2.3707,2.108;2.3879,.336,1.7458;2.4933,-.052,-.3596;2.8113,-1.552,3.2051;3.2559,-3.4122,2.24;2.4791,-.2007,3.0369;2.2032,1.3966,1.6173;2.9537,-1.9499,4.2034;2.3422,.4369,3.9017;3.0944,-2.4459,-.0529; 0.000000 1.406500 0.000000 2.412666 1.406427 0.000000 2.781756 2.430581 1.388187 0.000000 2.412837 2.812995 2.413307 1.394221 0.000000 1.387797 2.430867 2.782571 2.409746 1.394610 0.000000 1.085494 2.154624 3.396759 3.867248 3.396058 2.147038 0.000000 3.395449 2.152641 1.085208 2.149303 3.397428 3.867773 4.292159 0.000000 3.865719 3.409543 2.143809 1.083965 2.151090 3.393163 4.951209 2.471847 0.000000 3.394573 3.896328 3.395030 2.153666 1.083340 2.153921 4.290471 4.292336 2.480548 0.000000 2.143604 3.409776 3.866479 3.393188 2.151614 1.083911 2.468536 4.951680 4.290377 2.481101 0.000000 2.485143 1.449414 2.483499 3.757298 4.261256 3.758363 2.697138 2.691535 4.625344 5.344527 4.626728 0.000000 3.431125 2.175255 2.706182 4.086578 4.866095 4.598279 3.747789 2.472802 4.774740 5.932540 5.541530 1.085469 0.000000 2.707089 2.169382 3.421166 4.589209 4.860697 4.085397 2.483103 3.732991 5.531080 5.927209 4.775959 1.085473 1.829528 0.000000 3.586885 2.854721 3.611175 4.738254 5.209097 4.719095 3.651228 3.688913 5.511290 6.219795 5.481957 2.063481 2.451388 2.461596 0.000000 4.076975 3.144452 3.322098 4.337065 5.053629 4.937723 4.469461 3.162886 4.883926 5.984231 5.811395 2.763242 2.839820 3.538829 1.427933 0.000000 4.702332 3.928657 4.742011 5.987620 6.514188 5.955662 4.577752 4.645640 6.737149 7.554584 6.686483 2.725934 2.783785 2.766342 1.427984 2.440582 0.000000 5.273051 4.148609 4.084005 5.152952 6.091593 6.136512 5.701073 3.559293 5.500104 7.001093 7.072583 3.571023 3.219028 4.363478 2.434608 1.380240 2.795365 0.000000 3.806726 3.043387 2.972865 3.696325 4.351389 4.393375 4.361638 2.989030 4.187343 5.187065 5.251195 3.171297 3.414910 4.022660 2.173393 1.083705 3.421661 2.143450 0.000000 5.766236 4.765714 5.295407 6.592847 7.339945 6.975607 5.785203 4.915088 7.185161 8.373534 7.802076 3.541726 3.169149 3.768012 2.435345 2.797204 1.379842 2.423476 3.880491 0.000000 4.922168 4.370367 5.396323 6.620870 6.989153 6.240371 4.558571 5.426200 7.460528 8.033768 6.851689 3.117661 3.336585 2.755531 2.174294 3.422090 1.084173 3.878976 4.316313 2.142281 0.000000 6.005344 4.849881 5.002608 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5.955066 4.577885 4.645379 6.736212 7.553638 6.685931 2.726927 2.783456 2.765942 1.427451 2.440042 0.000000 5.273374 4.148623 4.083418 5.152187 6.091205 6.136548 5.701749 3.558394 5.498999 7.000610 7.072797 3.571567 3.217723 4.362937 2.434161 1.380375 2.795070 0.000000 3.808094 3.044632 2.973143 3.696049 4.351535 4.394198 4.363396 2.988986 4.186543 5.186946 5.252135 3.172910 3.415034 4.023099 2.172962 1.083695 3.421086 2.143563 0.000000 5.765794 4.765115 5.294619 6.591886 7.339089 6.974925 5.785002 4.914353 7.184077 8.372603 7.801490 3.541817 3.167639 3.766865 2.434923 2.796937 1.379985 2.423213 3.880218 0.000000 4.921677 4.370036 5.395844 6.620008 6.988187 6.239494 4.558314 5.425992 7.459594 8.032645 6.850799 3.118412 3.336432 2.755001 2.173892 3.421527 1.084163 3.878679 4.315682 2.142380 0.000000 6.005055 4.849310 5.001714 6.221389 7.151826 7.051727 6.263819 4.420951 6.627029 8.126077 7.971221 3.887900 3.346189 4.449564 2.811960 2.414979 2.413995 1.401022 3.399712 1.401516 3.398748 0.000000 5.876972 4.733630 4.355142 5.247534 6.296793 6.563550 6.440578 3.706572 5.384747 7.109012 7.528017 4.389309 3.978099 5.281719 3.417323 2.137426 3.878469 1.084209 2.468049 3.403459 4.961597 2.154618 0.000000 6.646076 5.669663 6.252891 7.583111 8.327802 7.909492 6.570538 5.839636 8.177742 9.376551 8.710791 4.346135 3.906045 4.393697 3.418025 3.880223 2.137553 3.403462 4.963103 1.084070 2.466822 2.155283 4.295199 0.000000 7.000816 5.782362 5.796406 6.994080 8.022714 8.018833 7.297615 5.078153 7.284139 8.973206 8.969395 4.829422 4.145859 5.396057 3.894387 3.393989 3.393058 2.158645 4.291922 2.158791 4.290808 1.083123 2.481685 2.482165 0.000000 3.092147 2.805919 3.773398 4.707061 4.882618 4.180775 2.975499 4.140218 5.590737 5.850613 4.788448 2.349020 3.099034 2.499078 1.085544 2.160992 2.164846 3.387353 2.486912 3.390354 2.493117 3.868752 4.283598 4.287498 4.951413 0.000000 2.0448601 0.4456554 0.3998395 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= 390 390 390 390 390 MxSgAt= 26 MxSgA2= 26. 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. 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= 390 390 390 390 390 MxSgAt= 26 MxSgA2= 26. 1 0.7822 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) Direct CPHF calculation. 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. 8022 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=5106963072. 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= 71253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6442450944 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 3.71D-14 1.23D-09 XBig12= 3.00D-01 1.09D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.71D-14 1.23D-09 XBig12= 2.67D-02 2.36D-02. 75 vectors produced by pass 2 Test12= 3.71D-14 1.23D-09 XBig12= 8.18D-04 3.55D-03. 75 vectors produced by pass 3 Test12= 3.71D-14 1.23D-09 XBig12= 1.32D-05 5.89D-04. 75 vectors produced by pass 4 Test12= 3.71D-14 1.23D-09 XBig12= 1.22D-07 3.84D-05. 75 vectors produced by pass 5 Test12= 3.71D-14 1.23D-09 XBig12= 1.19D-09 2.61D-06. 75 vectors produced by pass 6 Test12= 3.71D-14 1.23D-09 XBig12= 1.01D-11 2.03D-07. 39 vectors produced by pass 7 Test12= 3.71D-14 1.23D-09 XBig12= 7.21D-14 1.81D-08. 1 vectors produced by pass 8 Test12= 3.71D-14 1.23D-09 XBig12= 5.18D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 565 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 160.472 -16.164 209.873 36.130 13.471 261.872 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 C C C C C C H H H H H C H H C C C C H C H C H H H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.01266 -0.02503 0.01433 -0.00994 0.01314 -0.01009 -0.00138 -0.00127 0.00050 -0.00162 0.00049 0.18287 -0.00864 -0.00820 -0.02598 0.03358 0.03473 -0.02423 -0.00386 -0.02401 -0.00369 0.03389 0.00124 0.00120 -0.00414 0.01187 14.23771 -28.14341 16.11177 -11.17450 14.77055 -11.34236 -6.16794 -5.69065 2.24598 -7.23082 2.17912 205.58314 -38.61975 -36.66127 -29.20182 37.74559 39.04049 -27.23795 -17.24105 -26.99444 -16.47928 38.09511 5.54531 5.36329 -18.50742 53.07794 5.08037 -10.04227 5.74908 -3.98734 5.27050 -4.04724 -2.20088 -2.03056 0.80142 -2.58014 0.77757 73.35718 -13.78049 -13.08165 -10.41994 13.46857 13.93062 -9.71918 -6.15203 -9.63229 -5.88022 13.59328 1.97870 1.91376 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4.418 -2.207 -1.923 4.13 1 C 13 0.9029 0.4281 -0.0395 -0.3829 0.8424 0.3791 0.1956 -0.3272 0.9245 -0.0667 0.02 0.0467 -8.954 2.682 6.272 -3.195 0.957 2.238 -2.987 0.895 2.092 2 C 13 -0.333 0.7544 0.5656 0.3785 -0.4425 0.813 0.8636 0.4848 -0.1382 -0.0502 -0.0436 0.0938 -6.741 -5.846 12.587 -2.405 -2.086 4.491 -2.249 -1.95 4.199 3 C 13 0.883 0.4607 -0.0897 -0.4402 0.8792 0.1821 0.1627 -0.1213 0.9792 -0.0386 0.0162 0.0224 -5.177 2.177 2.999 -1.847 0.777 1.07 -1.727 0.726 1.001 4 C 13 -0.4124 0.8474 0.3344 0.2105 -0.2685 0.94 0.8864 0.458 -0.0677 -0.0559 -0.0491 0.1051 -7.504 -6.594 14.098 -2.678 -2.353 5.03 -2.503 -2.199 4.702 5 C 13 0.8822 0.4603 -0.0995 -0.3598 0.7951 0.4882 0.3038 -0.3948 0.8671 -0.038 0.0164 0.0216 -5.102 2.2 2.902 -1.821 0.785 1.036 -1.702 0.734 0.968 6 C 13 0.6351 0.4478 -0.6294 0.6398 0.1515 0.7534 -0.4327 0.8812 0.1903 -0.004 -0.0019 0.0059 -2.151 -1.002 3.153 -0.767 -0.358 1.125 -0.717 -0.334 1.052 7 H 1 -0.3461 -0.6091 0.7136 0.905 -0.0162 0.4252 -0.2474 0.7929 0.5568 -0.005 -3.0E-4 0.0052 -2.653 -0.146 2.799 -0.947 -0.052 0.999 -0.885 -0.049 0.934 8 H 1 0.7481 0.6531 -0.1179 -0.6332 0.7556 0.1675 0.1985 -0.0506 0.9788 -0.002 -8.0E-4 0.0028 -1.054 -0.426 1.481 -0.376 -0.152 0.528 -0.352 -0.142 0.494 9 H 1 -0.4127 0.8396 0.3533 0.8804 0.4671 -0.0815 0.2334 -0.2774 0.932 -0.0081 -9.0E-4 0.009 -4.318 -0.49 4.808 -1.541 -0.175 1.716 -1.44 -0.164 1.604 10 H 1 0.9199 0.3303 -0.2115 -0.1881 0.8446 0.5013 0.3442 -0.4214 0.839 -0.0019 -7.0E-4 0.0026 -1.021 -0.367 1.388 -0.364 -0.131 0.495 -0.341 -0.122 0.463 11 H 1 0.087 -0.3943 0.9149 -0.3796 0.8359 0.3964 0.921 0.3818 0.077 -0.291 -0.2837 0.5747 -39.045 -38.076 77.121 -13.932 -13.586 27.519 -13.024 -12.701 25.725 12 C 13 -0.277 0.746 -0.6056 0.7825 0.5409 0.3084 -0.5576 0.3884 0.7336 -0.0366 -0.0082 0.0448 -19.533 -4.353 23.886 -6.97 -1.553 8.523 -6.515 -1.452 7.968 13 H 1 -0.1476 0.1362 0.9796 0.9875 0.0749 0.1384 -0.0545 0.9879 -0.1455 -0.0367 -0.0089 0.0456 -19.594 -4.744 24.338 -6.991 -1.693 8.684 -6.536 -1.583 8.118 14 H 1 0.9597 0.2718 0.0712 -0.226 0.5966 0.7701 -0.1668 0.7551 -0.634 -0.111 0.0533 0.0577 -14.892 7.147 7.746 -5.314 2.55 2.764 -4.968 2.384 2.584 15 C 13 -0.1753 0.7521 0.6353 0.1726 -0.6118 0.772 0.9693 0.245 -0.0226 -0.1291 -0.1203 0.2494 -17.33 -16.143 33.473 -6.184 -5.76 11.944 -5.781 -5.385 11.165 16 C 13 -0.1138 0.4076 0.906 -0.192 0.8857 -0.4226 0.9748 0.2221 0.0225 -0.1258 -0.1183 0.244 -16.875 -15.87 32.744 -6.021 -5.663 11.684 -5.629 -5.294 10.922 17 C 13 0.9875 0.1578 -0.0018 -0.1516 0.9454 -0.2885 -0.0439 0.2851 0.9575 -0.0902 0.0395 0.0508 -12.108 5.296 6.812 -4.32 1.89 2.431 -4.039 1.766 2.272 18 C 13 -0.3224 0.855 0.4063 0.9431 0.327 0.0603 0.0813 -0.4026 0.9118 -0.0183 5.0E-4 0.0178 -9.765 0.279 9.486 -3.484 0.099 3.385 -3.257 0.093 3.164 19 H 1 0.9695 0.2378 -0.0594 0.1787 -0.5201 0.8352 -0.1677 0.8203 0.5467 -0.0878 0.0386 0.0492 -11.783 5.184 6.599 -4.204 1.85 2.355 -3.93 1.729 2.201 20 C 13 -0.1532 0.1114 0.9819 0.9254 0.3648 0.1029 -0.3468 0.9244 -0.159 -0.0172 -0.0011 0.0183 -9.2 -0.578 9.778 -3.283 -0.206 3.489 -3.069 -0.193 3.262 21 H 1 -0.1718 0.786 -0.5939 -0.1472 0.5756 0.8044 0.9741 0.2256 0.0168 -0.1417 -0.1289 0.2705 -19.01 -17.294 36.304 -6.783 -6.171 12.954 -6.341 -5.769 12.11 22 C 13 0.9847 -0.1712 0.033 0.1743 0.9603 -0.2177 0.0055 0.2201 0.9755 -0.0038 -0.0018 0.0056 -2.014 -0.963 2.977 -0.719 -0.344 1.062 -0.672 -0.321 0.993 23 H 1 0.8936 0.3293 -0.305 0.4206 -0.377 0.8252 -0.1568 0.8657 0.4754 -0.0037 -0.0015 0.0052 -1.968 -0.813 2.781 -0.702 -0.29 0.992 -0.656 -0.271 0.928 24 H 1 -0.1692 0.7821 -0.5998 0.9804 0.1956 -0.0215 -0.1005 0.5917 0.7999 -0.0199 -0.0014 0.0213 -10.629 -0.75 11.378 -3.793 -0.268 4.06 -3.545 -0.25 3.795 25 H 1 2.37489866e-02 -1.17570342e-01 3.35289550e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 6 6 6 6 6 6 1 1 1 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 1 -0.000000432 0.000009820 -0.000019034 0.000004574 0.000030229 -0.000027561 0.000004257 -0.000027155 0.000020267 0.000018915 0.000001390 -0.000027087 -0.000016782 0.000014771 0.000006346 0.000008968 -0.000020983 0.000020206 -0.000006238 -0.000004023 0.000003590 -0.000000805 0.000007269 -0.000005309 0.000000116 0.000001502 0.000002605 0.000004335 -0.000003842 0.000000514 -0.000004757 -0.000002706 -0.000001079 0.000436435 0.000152182 0.000127871 0.000016245 0.000002097 -0.000004519 0.000002320 0.000011465 -0.000002479 -0.000517938 -0.000148986 -0.000064905 0.000027743 -0.000021571 0.000019849 0.000018776 0.000022573 -0.000019889 0.000010749 -0.000030617 -0.000009280 0.000009209 -0.000010615 0.000003377 -0.000020945 0.000012338 -0.000019953 -0.000005917 0.000005674 -0.000002868 -0.000002315 -0.000010011 -0.000002977 0.000004088 -0.000001832 -0.000001286 0.000000177 0.000003946 -0.000002309 0.000007025 0.000003497 0.000001044 0.000002196 0.000003587 0.000004866 0.000517938 0.000082954 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) open 1 1 1 -503.035269827516 -503.035275900555 -0.000006073039 -503.035276685088 -0.000000784533 -503.035276862443 -0.000000177355 -503.035276999107 -0.000000136664 -503.035277035487 -0.000000036381 -503.035277046702 -0.000000011214 -503.035277047948 -0.000000001247 -503.035277048177 -0.000000000229 -503.035277048224 -0.000000000047 -503.035277048234 -0.000000000010 -503.035277048238 -0.000000000004 -503.035277048242 -0.000000000003 -503.035277048 13 0.7821 5.008688994982e+02 -2.576130032845e+03 8.672595192467e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6442138544 LenY= 6441986003 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. 0.7821 (Enter /opt/software/gaussian/g16_avx/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 C C C C C C H H H H H C H H C C C C H C H C H H H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.01281 -0.02531 0.01446 -0.01006 0.01329 -0.01021 -0.00140 -0.00129 0.00051 -0.00164 0.00049 0.18292 -0.00870 -0.00827 -0.02554 0.03333 0.03449 -0.02400 -0.00382 -0.02379 -0.00365 0.03350 0.00123 0.00119 -0.00409 0.01180 14.39718 -28.45593 16.25224 -11.31073 14.94482 -11.47332 -6.24437 -5.77859 2.27098 -7.31636 2.20404 205.63198 -38.90312 -36.97544 -28.70671 37.46429 38.77015 -26.98335 -17.08802 -26.74170 -16.33309 37.66461 5.50108 5.31864 -18.30188 52.73537 5.13727 -10.15378 5.79920 -4.03595 5.33268 -4.09396 -2.22815 -2.06195 0.81034 -2.61066 0.78646 73.37460 -13.88160 -13.19376 -10.24327 13.36819 13.83415 -9.62833 -6.09743 -9.54210 -5.82805 13.43967 1.96292 1.89782 -6.53057 18.81729 4.80238 -9.49188 5.42117 -3.77285 4.98506 -3.82709 -2.08290 -1.92753 0.75752 -2.44048 0.73519 68.59144 -12.97668 -12.33368 -9.57553 12.49674 12.93233 -9.00068 -5.69995 -8.92007 -5.44813 12.56356 1.83496 1.77411 -6.10485 17.59063 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 0.061698 -0.050139 0.058991 -0.026674 0.071782 -0.025796 -0.001294 -0.000534 -0.001335 -0.001613 -0.001346 0.447590 0.006008 -0.009346 -0.097799 0.224689 0.223908 -0.086218 -0.001302 -0.079192 0.000895 0.246837 -0.003687 -0.003057 -0.001692 0.005756 -0.019905 0.007087 -0.015372 0.004781 -0.022003 0.005793 0.003792 0.001478 -0.001300 -0.005270 -0.000233 -0.160727 -0.016043 0.044037 0.043644 -0.102022 -0.100763 0.036830 -0.010330 0.038176 0.015140 -0.115063 -0.001482 0.003239 -0.004735 -0.002024 -0.041793 0.043051 -0.043619 0.021893 -0.049779 0.020003 -0.002498 -0.000944 0.002635 0.006884 0.001579 -0.286863 0.010035 -0.034691 0.054155 -0.122667 -0.123145 0.049388 0.011632 0.041016 -0.016036 -0.131773 0.005168 -0.000182 0.006427 -0.003732 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 0.057779 -0.035585 0.059804 -0.022647 0.065664 -0.022964 -0.003621 -0.002082 -0.000612 0.001862 -0.000861 0.304398 -0.005600 -0.002517 -0.043268 0.088639 0.078218 -0.020246 0.004639 -0.030392 -0.005923 0.088722 0.000351 -0.001537 0.001087 0.000491 -0.013351 0.007997 -0.015262 0.005355 -0.008431 0.006206 0.000217 0.000367 0.000796 0.003234 0.001196 0.059759 -0.026561 0.004461 -0.010579 -0.006993 0.009104 -0.000305 0.003730 0.006195 0.003522 0.005395 -0.000024 0.000097 -0.003672 -0.000284 -0.007227 -0.006608 -0.012097 0.001559 -0.006776 0.000694 0.001903 0.004533 -0.000082 -0.004750 -0.001096 0.027639 0.028199 -0.011669 -0.005250 -0.006222 -0.000843 0.003103 -0.012774 0.006451 -0.004575 0.007479 0.001597 0.002977 0.019237 -0.003968 -0.4555 0.8892 0.0429 0.1189 0.013 0.9928 0.8823 0.4573 -0.1116 -0.0498 -0.0435 0.0933 -6.689 -5.835 12.525 -2.387 -2.082 4.469 -2.231 -1.946 4.178 1 C 13 0.9029 0.428 -0.0398 -0.3827 0.8426 0.3789 0.1957 -0.3269 0.9246 -0.0674 0.0203 0.0471 -9.039 2.721 6.318 -3.225 0.971 2.254 -3.015 0.908 2.107 2 C 13 -0.3325 0.7546 0.5657 0.3774 -0.4432 0.8131 0.8643 0.4838 -0.1375 -0.0508 -0.0441 0.0949 -6.815 -5.919 12.734 -2.432 -2.112 4.544 -2.273 -1.974 4.248 3 C 13 0.8834 0.46 -0.0894 -0.4399 0.8798 0.1801 0.1615 -0.1197 0.9796 -0.039 0.0164 0.0226 -5.235 2.204 3.031 -1.868 0.786 1.081 -1.746 0.735 1.011 4 C 13 -0.4117 0.8476 0.3347 0.2105 -0.2689 0.9399 0.8867 0.4574 -0.0678 -0.0566 -0.0497 0.1063 -7.591 -6.673 14.264 -2.709 -2.381 5.09 -2.532 -2.226 4.758 5 C 13 0.8826 0.4596 -0.0992 -0.3586 0.7944 0.4903 0.3041 -0.3971 0.8659 -0.0385 0.0166 0.0219 -5.16 2.226 2.934 -1.841 0.794 1.047 -1.721 0.743 0.979 6 C 13 0.6338 0.4457 -0.6322 0.6406 0.1556 0.7519 -0.4335 0.8816 0.1869 -0.0041 -0.0019 0.006 -2.165 -1.024 3.189 -0.772 -0.365 1.138 -0.722 -0.342 1.064 7 H 1 -0.3435 -0.6103 0.7138 0.9062 -0.0158 0.4225 -0.2466 0.792 0.5585 -0.005 -3.0E-4 0.0053 -2.665 -0.174 2.84 -0.951 -0.062 1.013 -0.889 -0.058 0.947 8 H 1 0.75 0.6509 -0.1175 -0.6318 0.7576 0.1642 0.1959 -0.0489 0.9794 -0.002 -8.0E-4 0.0028 -1.062 -0.431 1.493 -0.379 -0.154 0.533 -0.354 -0.144 0.498 9 H 1 -0.412 0.8399 0.3532 0.8809 0.4663 -0.0812 0.2329 -0.2777 0.932 -0.0082 -9.0E-4 0.0091 -4.365 -0.494 4.859 -1.558 -0.176 1.734 -1.456 -0.165 1.621 10 H 1 0.9199 0.331 -0.2103 -0.1879 0.8427 0.5045 0.3442 -0.4246 0.8374 -0.0019 -7.0E-4 0.0026 -1.03 -0.372 1.401 -0.367 -0.133 0.5 -0.343 -0.124 0.467 11 H 1 0.0877 -0.393 0.9153 -0.3794 0.8364 0.3955 0.9211 0.382 0.0758 -0.293 -0.2857 0.5787 -39.319 -38.344 77.662 -14.03 -13.682 27.712 -13.115 -12.79 25.905 12 C 13 -0.2779 0.7456 -0.6057 0.7838 0.5405 0.3057 -0.5553 0.3898 0.7346 -0.0369 -0.0082 0.0451 -19.668 -4.382 24.05 -7.018 -1.564 8.582 -6.561 -1.462 8.022 13 H 1 -0.1457 0.1366 0.9798 0.9877 0.0769 0.1362 -0.0568 0.9876 -0.1461 -0.037 -0.0089 0.0459 -19.731 -4.763 24.494 -7.041 -1.7 8.74 -6.582 -1.589 8.17 14 H 1 0.9599 0.2713 0.0702 -0.2249 0.5964 0.7705 -0.1672 0.7554 -0.6336 -0.1108 0.0532 0.0576 -14.869 7.136 7.732 -5.305 2.546 2.759 -4.96 2.38 2.579 15 C 13 -0.1761 0.7511 0.6363 0.1735 -0.6126 0.7711 0.969 0.2462 -0.0225 -0.1281 -0.1193 0.2474 -17.187 -16.009 33.195 -6.133 -5.712 11.845 -5.733 -5.34 11.073 16 C 13 -0.1155 0.4096 0.9049 -0.1915 0.8848 -0.4249 0.9747 0.2224 0.0238 -0.1247 -0.1173 0.242 -16.732 -15.739 32.471 -5.97 -5.616 11.586 -5.581 -5.25 10.831 17 C 13 0.9874 0.1583 -0.0014 -0.1519 0.9448 -0.2903 -0.0447 0.2869 0.9569 -0.0895 0.0391 0.0503 -12.005 5.251 6.754 -4.284 1.874 2.41 -4.005 1.752 2.253 18 C 13 -0.3247 0.854 0.4066 0.9424 0.3288 0.0619 0.0808 -0.4033 0.9115 -0.0182 6.0E-4 0.0176 -9.698 0.3 9.398 -3.46 0.107 3.353 -3.235 0.1 3.135 19 H 1 0.9694 0.2383 -0.0589 0.1791 -0.5225 0.8336 -0.1679 0.8186 0.5492 -0.087 0.0383 0.0487 -11.68 5.14 6.54 -4.168 1.834 2.334 -3.896 1.714 2.182 20 C 13 -0.1556 0.1107 0.9816 0.9241 0.3675 0.1051 -0.3491 0.9234 -0.1595 -0.0171 -0.0011 0.0182 -9.129 -0.566 9.695 -3.257 -0.202 3.459 -3.045 -0.189 3.234 21 H 1 -0.172 0.7862 -0.5935 -0.1479 0.575 0.8047 0.9739 0.2262 0.0174 -0.1401 -0.1274 0.2675 -18.803 -17.099 35.901 -6.709 -6.101 12.81 -6.272 -5.703 11.975 22 C 13 0.9837 -0.1764 0.0343 0.1796 0.9589 -0.2197 0.0059 0.2223 0.975 -0.0038 -0.0018 0.0055 -2.001 -0.951 2.952 -0.714 -0.339 1.053 -0.668 -0.317 0.985 23 H 1 0.8914 0.3317 -0.3087 0.4255 -0.3783 0.8221 -0.1559 0.8642 0.4784 -0.0037 -0.0015 0.0052 -1.954 -0.801 2.755 -0.697 -0.286 0.983 -0.652 -0.267 0.919 24 H 1 -0.1693 0.7823 -0.5995 0.9804 0.1958 -0.0214 -0.1007 0.5914 0.8001 -0.0197 -0.0014 0.0211 -10.517 -0.744 11.262 -3.753 -0.266 4.018 -3.508 -0.248 3.756 25 H 1 PT28054S Wed May 6 10:24:55 2026 -10.54509 -10.54493 -10.54458 -10.54441 -10.54365 -10.54349 -10.54332 -10.54328 -0.97009 -0.96087 -0.88013 -0.84811 -0.84586 -0.84326 -0.76865 -0.69522 -0.69089 -0.68526 -0.66336 -0.60278 -0.58972 -0.54343 -0.53536 -0.53265 -0.51427 -0.49363 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0.62392 0.62624 0.63074 0.64689 0.65054 0.65224 0.66985 0.67882 0.69484 0.71027 0.71756 0.73437 0.73939 0.74900 0.75919 0.76640 0.76980 0.77299 0.77741 0.78635 0.78768 0.79534 0.80624 0.81295 0.81660 0.82306 0.83919 0.84965 0.86037 0.87863 0.88518 0.89071 0.89435 0.90054 0.90558 0.91646 0.92204 0.92572 0.93663 0.95021 0.96174 0.96923 0.98359 1.00000 1.01232 1.02526 1.05000 1.05778 1.06237 1.08029 1.09079 1.09734 1.10716 1.13577 1.14786 1.15264 1.16718 1.17992 1.20147 1.21194 1.22974 1.23805 1.27105 1.32453 1.36369 1.38176 1.45024 1.47531 1.52694 1.53669 1.53987 1.55471 1.56226 1.56818 1.58114 1.59215 1.60874 1.61374 1.61757 1.62318 1.63160 1.64257 1.66456 1.68489 1.69025 1.69740 1.70175 1.71052 1.72096 1.73729 1.75029 1.75384 1.77758 1.79315 1.80414 1.81532 1.82289 1.84353 1.86017 1.86455 1.86782 1.88654 1.89932 1.90424 1.92030 1.93814 1.94635 1.95883 1.96721 1.98518 1.99119 1.99554 2.00648 2.01517 2.02428 2.04003 2.04646 2.05328 2.05920 2.07682 2.09130 2.10617 2.11936 2.12818 2.15993 2.21169 2.26285 2.27666 2.32439 2.33341 2.36925 2.39441 2.42048 2.44379 2.46319 2.46669 2.50395 2.50991 2.51635 2.53410 2.55304 2.56041 2.60195 2.60677 2.62291 2.65486 2.66249 2.69337 2.71191 2.72781 2.73042 2.74492 2.75020 2.75424 2.76031 2.77420 2.78163 2.79084 2.79820 2.80463 2.82035 2.83737 2.86455 2.88225 2.89242 2.90082 2.91579 2.92004 2.93847 2.95455 2.97874 2.98221 2.99302 3.00264 3.00579 3.04379 3.09589 3.11540 3.15850 3.16863 3.18497 3.26198 3.32726 3.39158 3.40343 3.42064 3.44543 3.45708 3.56339 3.57545 3.57795 3.58820 3.60309 3.63829 3.66354 3.74465 3.82264 4.04123 4.04679 4.05509 4.08806 4.11494 4.18793 4.20014 4.20579 4.21376 4.39139 4.80132 4.86034 23.71809 23.73144 24.01791 24.02799 24.04665 24.06243 24.10860 24.11710 24.14554 24.18700 24.19862 24.25597 24.27172 -10.56229 -10.55324 -10.55003 -10.54552 -10.54532 -10.54498 -10.54456 -10.54417 -10.54414 -10.54298 -10.54290 -10.54276 -10.54264 -0.96771 -0.95818 -0.87428 -0.84577 -0.84398 -0.84021 -0.75726 -0.69282 -0.68780 -0.68299 -0.66009 -0.60029 -0.58711 -0.53974 -0.53240 -0.53044 -0.51156 -0.49157 -0.49017 -0.48821 -0.47744 -0.45944 -0.44879 -0.42755 -0.40915 -0.40560 -0.39821 -0.39722 -0.34760 -0.31231 -0.30583 -0.28948 -0.06629 -0.00308 0.00659 0.00743 0.01163 0.01683 0.02083 0.02344 0.02372 0.02822 0.03499 0.03816 0.04106 0.04306 0.06321 0.06357 0.06773 0.07336 0.07794 0.08214 0.09287 0.09919 0.10247 0.10696 0.11429 0.11602 0.12306 0.12424 0.12839 0.13013 0.13149 0.13321 0.13567 0.13768 0.14023 0.14344 0.14666 0.15216 0.15441 0.15655 0.15888 0.16433 0.16703 0.17062 0.17184 0.17615 0.18191 0.18440 0.18684 0.19300 0.19498 0.19870 0.20701 0.21268 0.21374 0.22049 0.22140 0.22844 0.23460 0.24108 0.24303 0.24667 0.24804 0.25182 0.25569 0.26477 0.26784 0.27241 0.27916 0.28460 0.29086 0.29590 0.29675 0.30313 0.30978 0.31566 0.31948 0.32423 0.32917 0.33606 0.34153 0.34398 0.35502 0.36194 0.37482 0.38164 0.38801 0.39523 0.39854 0.40757 0.41369 0.42186 0.42772 0.50266 0.51081 0.51112 0.52646 0.54458 0.57200 0.57614 0.57763 0.58351 0.59338 0.59775 0.60102 0.60335 0.61358 0.61635 0.61929 0.62682 0.62744 0.63518 0.65012 0.65179 0.65358 0.67050 0.68002 0.69671 0.71196 0.71884 0.73636 0.74284 0.75056 0.76139 0.76775 0.77237 0.77575 0.78004 0.78836 0.79067 0.79898 0.80760 0.81479 0.81927 0.82707 0.84217 0.85138 0.86304 0.88117 0.88703 0.89306 0.89489 0.90253 0.90664 0.91710 0.92292 0.92611 0.93883 0.95465 0.96407 0.97126 0.98952 1.00157 1.01275 1.02822 1.05466 1.06271 1.06424 1.08267 1.09166 1.10169 1.11405 1.14064 1.14933 1.15793 1.16845 1.18277 1.20569 1.21425 1.23330 1.24214 1.27635 1.32800 1.36650 1.38705 1.45620 1.47961 1.52959 1.53996 1.54277 1.55965 1.56462 1.57022 1.58387 1.59524 1.61181 1.61551 1.61984 1.62497 1.63486 1.64598 1.66880 1.68829 1.69449 1.69872 1.70327 1.71291 1.72321 1.73995 1.75279 1.75646 1.77942 1.79618 1.80683 1.81757 1.82607 1.84660 1.86366 1.86858 1.87148 1.88913 1.90376 1.90752 1.92248 1.94290 1.94895 1.96214 1.97013 1.98696 1.99355 1.99882 2.00801 2.01955 2.02922 2.04316 2.04970 2.05830 2.06254 2.08034 2.09506 2.11037 2.12124 2.13209 2.16332 2.21504 2.27478 2.28265 2.32934 2.33879 2.37264 2.40154 2.42361 2.44500 2.46501 2.46958 2.50539 2.51124 2.51747 2.53563 2.55487 2.56476 2.60547 2.61044 2.63031 2.65833 2.66443 2.69695 2.72044 2.73058 2.73465 2.74760 2.75253 2.75737 2.76152 2.77493 2.78405 2.79261 2.80238 2.80761 2.82613 2.84174 2.86820 2.88625 2.89382 2.90719 2.92232 2.92898 2.94434 2.95895 2.98352 2.98656 2.99470 3.00554 3.01003 3.05240 3.10286 3.12411 3.16250 3.17377 3.18696 3.26238 3.33768 3.39878 3.41148 3.42183 3.44772 3.45877 3.56490 3.57695 3.58003 3.59063 3.60418 3.64238 3.66575 3.75026 3.83668 4.04462 4.04884 4.05985 4.09046 4.11822 4.19157 4.20312 4.20945 4.21936 4.40507 4.80945 4.86383 23.71868 23.73205 24.02140 24.03330 24.04722 24.06300 24.10911 24.12130 24.14683 24.18756 24.20005 24.25754 24.27255 2.49230872e-02 -1.16878608e-01 3.55295875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0633 -0.2971 0.0903 0.3169 -84.9563 -70.6019 -71.3718 -6.3528 -0.1947 -0.2468 -9.3130 5.0415 4.2715 -6.3528 -0.1947 -0.2468 -345.7303 323.7556 10.5953 -73.3416 115.1239 0.4670 -97.9253 107.2432 7.2368 3.5888 -1914.3780 -1609.2741 -2187.3664 421.7124 -623.3735 317.1791 -178.2446 -480.2803 -151.0221 -536.4355 -710.4997 -640.4349 -82.1745 -182.5254 103.9255 0 -503.035277 0.782066 0. 0.750809 7.259E-9 2.005E-6 -6.9239695,3.7482037,3.1757658,-4.7231458,-0.1447831,-0.1835247 C01 [X(C13H13)] 0.0249231 -0.1168786 0.0355296 -0.000002196 -0.000001090 0.000001521 -0.000000874 0.000000860 0.000000308 0.000000979 0.000001863 -0.000000952 0.000001906 0.000000724 -0.000001231 0.000000945 -0.000000856 -0.000000420 -0.000001481 -0.000002026 0.000001048 -0.000004027 -0.000001765 0.000002623 0.000002144 0.000002946 -0.000001603 0.000003764 0.000001526 -0.000002446 0.000001480 -0.000001600 -0.000000829 -0.000002350 -0.000003207 0.000001723 -0.000001250 0.000001550 0.000001721 -0.000000610 0.000003561 0.000000403 -0.000004185 0.000001242 0.000002341 -0.000002435 -0.000002683 -0.000000252 0.000001681 -0.000000596 -0.000000826 -0.000001797 -0.000000544 0.000002145 0.000003035 0.000000109 -0.000002046 0.000002674 -0.000002341 -0.000001338 -0.000000239 0.000000248 0.000000012 -0.000003788 -0.000000958 0.000002449 0.000001745 0.000001777 -0.000001064 0.000004924 0.000000304 -0.000003025 -0.000001441 0.000001683 0.000000764 0.000002708 0.000002329 -0.000002090 -0.000001308 -0.000003056 0.000001063 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.737,-3.0211,-1.9707;.4159,-2.2197,-.8603;-.2295,-.9919,-1.0935;-.552,-.5907,-2.3827;-.232,-1.3998,-3.4721;.4146,-2.6169,-3.2586;1.238,-3.9705,-1.8097;-.4772,-.3593,-.2472;-1.056,.3558,-2.5413;-.4855,-1.0861,-4.4776;.6646,-3.252,-4.1006;.8117,-2.6079,.4784;.3325,-2.1015,1.3103;1.024,-3.6594,.6443;2.7194,-1.8793,.7935;2.5571,-.4697,.6381;2.9859,-2.3703,2.1071;2.3874,.336,1.746;2.4938,-.0514,-.3596;2.8112,-1.5521,3.2046;3.2571,-3.4117,2.2387;2.4783,-.2011,3.0368;2.202,1.3965,1.6177;2.9532,-1.9505,4.2028;2.3407,.4361,3.9018;3.0939,-2.4454,-.0537; Gaussian 16 GINC-NODE044 QSB14101 Bnradical addn to benzene TS ES64L-G16RevC.01 UM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/GenECP 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.737,-3.0211,-1.9708;.4159,-2.2197,-.8603;-.2295,-.9919,-1.0935;-.552,-.5907,-2.3827;-.232,-1.3998,-3.4721;.4146,-2.6169,-3.2586;1.238,-3.9705,-1.8097;-.4772,-.3593,-.2472;-1.056,.3558,-2.5413;-.4855,-1.0861,-4.4776;.6646,-3.252,-4.1006;.8117,-2.6079,.4784;.3325,-2.1015,1.3103;1.024,-3.6594,.6443;2.7194,-1.8793,.7935;2.5571,-.4697,.6381;2.9859,-2.3703,2.1071;2.3874,.336,1.746;2.4938,-.0514,-.3596;2.8112,-1.5521,3.2046;3.2571,-3.4117,2.2387;2.4783,-.2011,3.0368;2.202,1.3965,1.6177;2.9532,-1.9505,4.2028;2.3407,.4361,3.9018;3.0939,-2.4454,-.0537; Bn radical addn to benzene TS 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 12 12 12 12 12 12 1 1 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "BnC6H6_d_sC12C15_11ts.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 15 16 16 17 17 18 18 20 20 22 2 6 7 3 12 4 8 5 9 6 10 11 13 14 15 16 17 26 18 19 20 21 22 23 22 24 25 1.4066 1.3877 1.0855 1.4065 1.449 1.3882 1.0852 1.3942 1.084 1.3947 1.0833 1.0839 1.0854 1.0854 2.0663 1.4274 1.4275 1.0855 1.3804 1.0837 1.38 1.0842 1.401 1.0842 1.4015 1.0841 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 16 16 17 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 26 17 26 26 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 120.9032 119.1147 119.981 118.1147 120.9526 120.8248 120.8556 118.9642 120.1799 120.3056 119.7573 119.9371 119.5521 120.2302 120.2176 120.2658 119.7806 119.9534 117.5458 117.0138 107.3742 114.909 97.2527 97.9139 103.0985 101.0331 90.893 117.4546 117.9829 118.3269 120.2011 119.2142 120.424 120.2862 119.2588 120.3078 120.5126 119.802 119.674 120.4233 119.8579 119.7053 119.6854 120.1363 120.1082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 14 14 14 12 12 17 17 26 26 12 12 16 16 26 26 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 12 3 12 5 11 5 11 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 10 6 10 1 11 1 11 16 17 26 16 17 26 16 17 26 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -0.5902 -176.8452 179.8129 3.5579 0.2531 -179.5848 179.8466 0.0087 0.6552 -179.5609 176.9152 -3.3009 -164.8131 -21.7672 86.9835 19.0335 162.0794 -89.1699 -0.3839 179.5445 179.8348 -0.2368 0.0292 179.9164 -179.899 -0.0118 0.0358 179.8735 -179.8514 -0.0138 60.0613 -178.0923 -58.9792 -61.8289 60.0175 179.1306 -178.3386 -56.4922 62.6209 96.8681 -78.5439 -13.15 171.438 -164.9828 19.6052 -97.928 77.6754 13.2645 -171.1321 164.9985 -19.3981 5.0988 -176.1331 -179.5452 -0.777 -5.3108 176.0297 179.1323 0.4727 3.2527 -179.789 -175.517 1.4413 -3.1468 179.894 175.5148 -1.4444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.05033 0.00216 0.00631 0.00827 0.01427 0.01531 0.01687 0.01758 0.01766 0.01818 0.02068 0.02085 0.02357 0.02372 0.02453 0.02490 0.02578 0.02725 0.02785 0.02874 0.03155 0.03371 0.04281 0.04705 0.05387 0.06110 0.07535 0.08688 0.10538 0.10666 0.10684 0.11214 0.11439 0.11628 0.12124 0.12151 0.12407 0.12539 0.13083 0.15117 0.17633 0.18489 0.19058 0.19133 0.19372 0.19536 0.27140 0.27989 0.33321 0.34837 0.35737 0.35805 0.35939 0.35945 0.36057 0.36214 0.36300 0.36307 0.36375 0.36383 0.36560 0.36592 0.37068 0.40296 0.41988 0.42202 0.42474 0.44691 0.46547 0.47155 0.51681 0.52204 R15 D51 D45 D44 D50 1 -0.86574 -0.14176 0.14068 0.13191 -0.13109 D17 D14 D13 D16 R17 Angle between quadratic step and forces= 78.33 degrees. 1 2 0.00005815 0.00000000 0.00000000 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 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 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 2.65814 2.62242 2.05129 2.65790 2.73822 2.62327 2.05075 2.63470 2.04840 2.63553 2.04720 2.04830 2.05112 2.05112 3.90473 2.69736 2.69749 2.05138 2.60853 2.04789 2.60779 2.04877 2.64755 2.04886 2.64848 2.04860 2.04681 2.11016 2.07894 2.09406 2.06149 2.11102 2.10879 2.10933 2.07632 2.09753 2.09973 2.09016 2.09330 2.08658 2.09841 2.09819 2.09903 2.09057 2.09358 2.05156 2.04228 1.87403 2.00554 1.69738 1.70892 1.79941 1.76336 1.58638 2.04997 2.05919 2.06519 2.09791 2.08068 2.10179 2.09939 2.08146 2.09977 2.10334 2.09094 2.08871 2.10178 2.09191 2.08925 2.08890 2.09677 2.09628 -0.01030 -3.08653 3.13833 0.06210 0.00442 -3.13435 3.13891 0.00015 0.01144 -3.13393 3.08775 -0.05761 -2.87653 -0.37991 1.51815 0.33220 2.82882 -1.55631 -0.00670 3.13364 3.13871 -0.00413 0.00051 3.14013 -3.13983 -0.00021 0.00063 3.13938 -3.13900 -0.00024 1.04827 -3.10830 -1.02938 -1.07912 1.04750 3.12642 -3.11260 -0.98597 1.09294 1.69067 -1.37085 -0.22951 2.99216 -2.87949 0.34217 -1.70917 1.35569 0.23151 -2.98682 2.87977 -0.33856 0.08899 -3.07410 -3.13365 -0.01356 -0.09269 3.07230 3.12645 0.00825 0.05677 -3.13791 -3.06335 0.02516 -0.05492 3.13974 3.06331 -0.02521 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00003 -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 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00003 -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 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 2.65814 2.62242 2.05129 2.65790 2.73822 2.62327 2.05075 2.63470 2.04840 2.63553 2.04720 2.04830 2.05111 2.05112 3.90475 2.69736 2.69749 2.05138 2.60853 2.04789 2.60779 2.04877 2.64755 2.04886 2.64848 2.04860 2.04681 2.11016 2.07894 2.09406 2.06149 2.11102 2.10879 2.10933 2.07632 2.09753 2.09973 2.09016 2.09330 2.08658 2.09841 2.09819 2.09903 2.09057 2.09358 2.05157 2.04228 1.87403 2.00554 1.69736 1.70892 1.79940 1.76336 1.58639 2.04997 2.05919 2.06520 2.09791 2.08068 2.10179 2.09939 2.08146 2.09977 2.10334 2.09094 2.08871 2.10178 2.09191 2.08925 2.08890 2.09677 2.09628 -0.01030 -3.08654 3.13833 0.06209 0.00442 -3.13435 3.13891 0.00015 0.01144 -3.13393 3.08776 -0.05761 -2.87655 -0.37991 1.51815 0.33217 2.82881 -1.55631 -0.00670 3.13364 3.13871 -0.00413 0.00051 3.14013 -3.13983 -0.00021 0.00063 3.13939 -3.13900 -0.00024 1.04833 -3.10823 -1.02932 -1.07905 1.04757 3.12649 -3.11252 -0.98591 1.09301 1.69065 -1.37086 -0.22951 2.99216 -2.87951 0.34216 -1.70915 1.35570 0.23151 -2.98682 2.87978 -0.33855 0.08899 -3.07410 -3.13366 -0.01356 -0.09269 3.07230 3.12645 0.00825 0.05677 -3.13791 -3.06335 0.02516 -0.05493 3.13974 3.06331 -0.02521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000199 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.051165e-11 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 15 16 16 17 17 18 18 20 20 22 2 6 7 3 12 4 8 5 9 6 10 11 13 14 15 16 17 26 18 19 20 21 22 23 22 24 25 1.4066 1.3877 1.0855 1.4065 1.449 1.3882 1.0852 1.3942 1.084 1.3947 1.0833 1.0839 1.0854 1.0854 2.0663 1.4274 1.4275 1.0855 1.3804 1.0837 1.38 1.0842 1.401 1.0842 1.4015 1.0841 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 16 16 17 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 26 17 26 26 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 120.9032 119.1147 119.981 118.1147 120.9526 120.8248 120.8556 118.9642 120.1799 120.3056 119.7573 119.9371 119.5521 120.2302 120.2176 120.2658 119.7806 119.9534 117.5458 117.0138 107.3742 114.909 97.2527 97.9139 103.0985 101.0331 90.893 117.4546 117.9829 118.3269 120.2011 119.2142 120.424 120.2862 119.2588 120.3078 120.5126 119.802 119.674 120.4233 119.8579 119.7053 119.6854 120.1363 120.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 14 14 14 12 12 17 17 26 26 12 12 16 16 26 26 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 3 12 3 12 5 11 5 11 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 10 6 10 1 11 1 11 16 17 26 16 17 26 16 17 26 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 -0.5902 -176.8452 179.8129 3.5579 0.2531 -179.5848 179.8466 0.0087 0.6552 -179.5609 176.9152 -3.3009 -164.8131 -21.7672 86.9835 19.0335 162.0794 -89.1699 -0.3839 179.5445 179.8348 -0.2368 0.0292 179.9164 -179.899 -0.0118 0.0358 179.8735 -179.8514 -0.0138 60.0613 -178.0923 -58.9792 -61.8289 60.0175 179.1306 -178.3386 -56.4922 62.6209 96.8681 -78.5439 -13.15 171.438 -164.9828 19.6052 -97.928 77.6754 13.2645 -171.1321 164.9985 -19.3981 5.0988 -176.1331 -179.5452 -0.777 -5.3108 176.0297 179.1323 0.4727 3.2527 -179.789 -175.517 1.4413 -3.1468 179.894 175.5148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Matrix inversion Benzene 2.270600 2.253301 0.000000 1.406628 0.000000 2.412772 1.406502 0.000000 2.781785 2.430641 1.388172 0.000000 2.412844 2.813088 2.413329 1.394224 0.000000 1.387727 2.430937 2.782621 2.409779 1.394664 0.000000 1.085494 2.154701 3.396855 3.867277 3.396081 2.146995 0.000000 3.395588 2.152727 1.085208 2.149265 3.397426 3.867823 4.292300 0.000000 3.865750 3.409583 2.143756 1.083968 2.151109 3.393216 4.951241 2.471731 0.000000 3.394551 3.896415 3.395052 2.153690 1.083334 2.153953 4.290463 4.292329 2.480612 0.000000 2.143559 3.409867 3.866532 3.393203 2.151632 1.083914 2.468520 4.951733 4.290411 2.481084 0.000000 2.484921 1.449004 2.483242 3.756980 4.260939 3.758037 2.697003 2.691451 4.625028 5.344205 4.626458 0.000000 3.431418 2.175403 2.706504 4.086925 4.866452 4.598562 3.747984 2.473165 4.775066 5.932912 5.541826 1.085404 0.000000 2.707092 2.169429 3.421472 4.589477 4.860886 4.085413 2.482890 3.733430 5.531384 5.927397 4.775949 1.085405 1.829915 0.000000 3.588168 2.856100 3.611725 4.738269 5.209252 4.719694 3.652973 3.689423 5.510991 6.219710 5.482597 2.066295 2.452337 2.462776 0.000000 4.077841 3.145231 3.322130 4.336673 5.053526 4.938106 4.470706 3.162757 4.883176 5.983939 5.811889 2.764743 2.839621 3.538946 1.427381 0.000000 4.702144 3.928508 4.741571 5.986817 6.513392 5.955066 4.577885 4.645379 6.736212 7.553638 6.685931 2.726927 2.783456 2.765942 1.427451 2.440042 0.000000 5.273374 4.148623 4.083418 5.152187 6.091205 6.136548 5.701749 3.558394 5.498999 7.000610 7.072797 3.571567 3.217723 4.362937 2.434161 1.380375 2.795070 0.000000 3.808094 3.044632 2.973143 3.696049 4.351535 4.394198 4.363396 2.988986 4.186543 5.186946 5.252135 3.172910 3.415034 4.023099 2.172962 1.083695 3.421086 2.143563 0.000000 5.765794 4.765115 5.294619 6.591886 7.339089 6.974925 5.785002 4.914353 7.184077 8.372603 7.801490 3.541817 3.167639 3.766865 2.434923 2.796937 1.379985 2.423213 3.880218 0.000000 4.921677 4.370036 5.395844 6.620008 6.988187 6.239494 4.558314 5.425992 7.459594 8.032645 6.850799 3.118412 3.336432 2.755001 2.173892 3.421527 1.084163 3.878679 4.315682 2.142380 0.000000 6.005055 4.849310 5.001714 6.221389 7.151826 7.051727 6.263819 4.420951 6.627029 8.126077 7.971221 3.887900 3.346189 4.449564 2.811960 2.414979 2.413995 1.401022 3.399712 1.401516 3.398748 0.000000 5.876972 4.733630 4.355142 5.247534 6.296793 6.563550 6.440578 3.706572 5.384747 7.109012 7.528017 4.389309 3.978099 5.281719 3.417323 2.137426 3.878469 1.084209 2.468049 3.403459 4.961597 2.154618 0.000000 6.646076 5.669663 6.252891 7.583111 8.327802 7.909492 6.570538 5.839636 8.177742 9.376551 8.710791 4.346135 3.906045 4.393697 3.418025 3.880223 2.137553 3.403462 4.963103 1.084070 2.466822 2.155283 4.295199 0.000000 7.000816 5.782362 5.796406 6.994080 8.022714 8.018833 7.297615 5.078153 7.284139 8.973206 8.969395 4.829422 4.145859 5.396057 3.894387 3.393989 3.393058 2.158645 4.291922 2.158791 4.290808 1.083123 2.481685 2.482165 0.000000 3.092147 2.805919 3.773398 4.707061 4.882618 4.180775 2.975499 4.140218 5.590737 5.850613 4.788448 2.349020 3.099034 2.499078 1.085544 2.160992 2.164846 3.387353 2.486912 3.390354 2.493117 3.868752 4.283598 4.287498 4.951413 0.000000 2.0448601 0.4456554 0.3998395 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. 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= 390 390 390 390 390 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -503.035277048238 -503.035277048 1 0.7821 5.008688999396e+02 -2.576130031790e+03 8.672595177507e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6442450944 LenX= 6442138544 LenY= 6441986003 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. 0.7821 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 8022 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=5106963072. 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= 71253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6442450944 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.71D-14 1.23D-09 XBig12= 3.18D+02 5.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.71D-14 1.23D-09 XBig12= 2.84D+01 7.32D-01. 78 vectors produced by pass 2 Test12= 3.71D-14 1.23D-09 XBig12= 5.70D-01 1.28D-01. 78 vectors produced by pass 3 Test12= 3.71D-14 1.23D-09 XBig12= 7.53D-03 9.51D-03. 78 vectors produced by pass 4 Test12= 3.71D-14 1.23D-09 XBig12= 5.33D-05 7.14D-04. 78 vectors produced by pass 5 Test12= 3.71D-14 1.23D-09 XBig12= 4.83D-07 7.24D-05. 78 vectors produced by pass 6 Test12= 3.71D-14 1.23D-09 XBig12= 4.15D-09 4.12D-06. 40 vectors produced by pass 7 Test12= 3.71D-14 1.23D-09 XBig12= 3.10D-11 3.70D-07. 4 vectors produced by pass 8 Test12= 3.71D-14 1.23D-09 XBig12= 2.34D-13 2.96D-08. 3 vectors produced by pass 9 Test12= 3.71D-14 1.23D-09 XBig12= 1.86D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 593 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.771 -7.787 183.096 56.821 18.493 269.434 160.384 -16.212 209.896 36.104 13.354 261.965 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 C C C C C C H H H H H C H H C C C C H C H C H H H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.01281 -0.02531 0.01446 -0.01006 0.01329 -0.01021 -0.00140 -0.00129 0.00051 -0.00164 0.00049 0.18292 -0.00870 -0.00827 -0.02554 0.03333 0.03449 -0.02400 -0.00382 -0.02379 -0.00365 0.03350 0.00123 0.00119 -0.00409 0.01180 14.39723 -28.45599 16.25229 -11.31078 14.94488 -11.47335 -6.24439 -5.77862 2.27099 -7.31639 2.20405 205.63200 -38.90312 -36.97545 -28.70672 37.46430 38.77017 -26.98341 -17.08802 -26.74176 -16.33309 37.66466 5.50111 5.31867 -18.30191 52.73537 5.13729 -10.15380 5.79922 -4.03597 5.33271 -4.09398 -2.22815 -2.06195 0.81035 -2.61067 0.78646 73.37461 -13.88160 -13.19376 -10.24327 13.36819 13.83416 -9.62835 -6.09743 -9.54212 -5.82805 13.43969 1.96293 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