Gaussian 16 GINC-NODE075 QSB14101 p-benzyne addition to benzene - ts guess oss - ircf sp t -opt oss ES64L-G16RevC.01 22-Sep-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 22 22 (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) temperature=403.15 guess=(read,mix) opt freq=noraman 144.1284 0 1 AuxInfo=1/0/N:17,1,13,15,2,6,11,12,3,5,10,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:22nC2C3C3C3C3C3HHHCC3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s5;s6;s4;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;s10;s3;/rC:-2.1374,-2.5734,-.0176;-.8826,-3.1295,-.0051;.2255,-2.2514,.0054;.0784,-.848,.0033;-1.2437,-.3676,-.0098;-2.3645,-1.2172,-.0204;-.7255,-4.2022,-.0031;-1.412,.7059,-.0118;-3.3642,-.7982,-.0302;1.3396,.2127,.0148;1.3396,1.0825,-1.2219;1.3119,1.0894,1.2463;.8327,2.3504,-1.2148;1.6487,.6274,-2.1564;.8055,2.3572,1.2207;1.6,.6396,2.19;.4728,2.9899,-.0027;.7341,2.8925,-2.1492;.6861,2.9046,2.1496;.037,3.9804,-.0103;2.2296,-.4233,.0265;1.219,-2.69,.0152; g16 Output=pbenzyne_PhH_ossts_ircf-spt-oss.log nprocshared=20 mem=90GB oldchk=pbenzyne_PhH_ossts_ircf-spt chk=pbenzyne_PhH_ossts_ircf-spt-oss #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=-55,116=-2/1,2,3 4/5=1,13=-1/1 5/5=2,7=200,8=3,13=1,38=6,53=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 p-benzyne addition to benzene - ts guess oss - ircf sp t - opt oss 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 1.0078250 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 15 17 2 6 3 7 4 22 5 10 6 8 9 11 12 21 13 14 15 16 17 18 17 19 20 1.3725 1.3751 1.4139 1.0841 1.411 1.0861 1.4068 1.648 1.4064 1.0867 1.0839 1.5119 1.5119 1.0939 1.3654 1.0844 1.3654 1.0844 1.4169 1.0849 1.4169 1.0849 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 11 11 12 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 6 3 7 7 4 22 22 5 10 10 6 8 8 5 9 9 11 12 21 12 21 21 13 14 14 15 16 16 17 18 18 17 19 19 15 20 20 123.4113 117.7034 122.2375 120.0591 122.4125 117.7841 119.8034 115.9493 124.0828 119.9679 122.8717 118.8768 118.2515 117.6518 122.2495 120.0986 111.3795 111.3965 104.3829 109.4324 110.0792 110.0798 122.0004 117.6131 119.9954 121.9984 117.6161 119.995 121.1871 119.5583 119.222 121.1893 119.5557 119.2223 118.518 120.6222 120.6197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 2 2 1 1 7 7 2 2 22 22 3 3 10 10 3 3 3 5 5 5 4 4 8 8 4 4 12 12 21 21 4 4 11 11 21 21 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 3 7 5 9 4 22 4 22 5 10 5 10 6 8 6 8 11 12 21 11 12 21 1 9 1 9 13 14 13 14 13 14 15 16 15 16 15 16 17 18 17 18 17 19 17 19 15 20 15 20 13 20 13 20 -0.0031 179.998 0.0018 -179.9913 0.0019 -179.9942 -179.9992 0.0047 0.0005 -179.9844 179.9965 0.0116 -0.0019 179.9986 179.9836 -0.0158 118.5883 -118.9239 -0.1631 -61.396 61.0918 179.8526 0.0009 179.9942 -179.9997 -0.0064 98.7741 -74.0409 -24.8373 162.3477 -145.9409 41.2441 -98.7679 74.0532 24.8335 -162.3454 145.9367 -41.2422 9.9998 -172.0921 -177.3523 0.5558 -9.9929 172.1035 177.3527 -0.551 7.9306 -177.6639 -169.9844 4.4211 -7.9339 177.6604 169.9766 -4.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 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= 334 RedAO= T EigKep= 1.26D-06 NBF= 334 NBsUse= 333 1.00D-06 EigRej= 9.32D-07 NBFU= 333 Berny optimization. local minimum Step number 7 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00246 0.01300 0.01307 0.01599 0.01856 0.01859 0.01923 0.01958 0.02001 0.02023 0.02084 0.02113 0.02153 0.02220 0.02343 0.02402 0.05021 0.06287 0.06363 0.13179 0.15983 0.15984 0.15999 0.16000 0.16003 0.16024 0.16029 0.16057 0.16489 0.19876 0.21769 0.21966 0.21994 0.22237 0.22943 0.24339 0.26274 0.30751 0.31540 0.34368 0.35276 0.35368 0.35412 0.35424 0.35467 0.35482 0.35519 0.35535 0.35731 0.40694 0.41026 0.42052 0.42602 0.44553 0.45481 0.48635 0.48848 0.50072 0.51545 -5.86723495e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.59249 2.60034 2.64633 2.04806 2.63317 2.05133 2.64150 2.89392 2.63685 2.05296 2.04797 2.84304 2.84307 2.08118 2.56881 2.04978 2.56879 2.04978 2.67969 2.04942 2.67970 2.04942 2.04430 2.18562 2.03917 2.13430 2.10971 2.10648 2.08710 2.08960 2.08871 2.11343 2.08104 2.10706 2.08122 2.09491 2.03933 2.13262 2.11124 1.93169 1.93165 1.84620 1.96139 1.89431 1.89419 2.14119 2.03827 2.10343 2.14120 2.03827 2.10343 2.11877 2.08468 2.07973 2.11877 2.08469 2.07972 2.08359 2.09977 2.09977 -0.00012 3.14149 0.00007 -3.14156 0.00008 -3.14155 -3.14153 0.00003 0.00001 -3.14149 -3.14155 0.00014 -0.00006 -3.14155 3.14144 -0.00005 2.04905 -2.04780 0.00055 -1.09244 1.09389 -3.14095 0.00002 -3.14153 3.14151 -0.00004 2.11510 -1.00096 -0.05435 3.11278 -2.14936 1.01777 -2.11516 1.00099 0.05430 -3.11273 2.14937 -1.01766 0.02350 -3.12034 3.13864 -0.00521 -0.02341 3.12040 -3.13864 0.00518 0.01339 -3.13845 -3.12596 0.00539 -0.01344 3.13840 3.12594 -0.00540 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00000 -0.00006 0.00004 -0.00001 -0.00001 -0.00006 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00005 0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00005 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00004 0.00004 0.00002 -0.00004 0.00005 -0.00004 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00007 -0.00004 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00003 -0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00007 0.00003 -0.00002 -0.00013 -0.00002 -0.00008 -0.00000 0.00001 0.00000 0.00001 0.00024 0.00016 0.00014 0.00007 0.00018 0.00011 -0.00023 -0.00018 -0.00013 -0.00008 -0.00018 -0.00012 -0.00015 0.00006 -0.00007 0.00014 0.00013 -0.00008 0.00007 -0.00014 0.00013 0.00004 -0.00008 -0.00017 -0.00012 -0.00003 0.00009 0.00017 -0.00004 -0.00002 0.00006 0.00000 0.00006 -0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00021 0.00019 -0.00005 0.00007 -0.00002 0.00005 0.00002 -0.00007 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00008 -0.00003 -0.00005 -0.00001 0.00012 -0.00005 0.00007 -0.00010 -0.00008 -0.00008 0.00009 0.00009 -0.00002 -0.00005 -0.00003 -0.00019 -0.00022 -0.00020 0.00001 0.00004 0.00000 0.00004 0.00003 -0.00003 0.00008 0.00002 0.00004 -0.00002 -0.00003 0.00001 -0.00007 -0.00002 -0.00003 0.00001 -0.00000 -0.00014 0.00006 -0.00008 -0.00002 0.00013 -0.00006 0.00009 -0.00009 0.00023 0.00005 0.00037 0.00010 -0.00022 -0.00005 -0.00037 -0.00005 -0.00001 0.00007 0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00006 0.00004 -0.00000 -0.00023 0.00023 -0.00003 0.00011 -0.00007 0.00006 0.00006 -0.00011 0.00002 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 -0.00003 0.00010 -0.00007 -0.00003 0.00010 -0.00007 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00000 -0.00009 -0.00004 -0.00007 -0.00001 0.00014 -0.00008 0.00009 -0.00014 -0.00010 -0.00010 0.00012 0.00012 -0.00009 -0.00001 -0.00006 -0.00032 -0.00024 -0.00028 0.00001 0.00005 0.00001 0.00005 0.00027 0.00013 0.00022 0.00008 0.00022 0.00008 -0.00026 -0.00017 -0.00020 -0.00010 -0.00020 -0.00011 -0.00016 -0.00008 -0.00001 0.00006 0.00011 0.00005 0.00001 -0.00005 0.00004 0.00028 -0.00003 0.00020 -0.00002 -0.00025 0.00004 -0.00020 2.59244 2.60033 2.64640 2.04807 2.63320 2.05131 2.64144 2.89389 2.63688 2.05295 2.04797 2.84300 2.84303 2.08116 2.56885 2.04976 2.56883 2.04976 2.67968 2.04942 2.67968 2.04942 2.04430 2.18561 2.03915 2.13433 2.10971 2.10650 2.08704 2.08965 2.08871 2.11320 2.08127 2.10702 2.08132 2.09484 2.03939 2.13267 2.11113 1.93171 1.93165 1.84616 1.96144 1.89428 1.89418 2.14117 2.03837 2.10337 2.14117 2.03837 2.10336 2.11877 2.08467 2.07974 2.11877 2.08468 2.07974 2.08360 2.09977 2.09977 -0.00012 3.14146 0.00011 -3.14157 -0.00002 -3.14159 3.14159 0.00002 0.00015 -3.14157 -3.14147 -0.00000 -0.00016 3.14154 3.14156 0.00008 2.04896 -2.04782 0.00050 -1.09276 1.09365 -3.14123 0.00003 -3.14148 3.14152 0.00001 2.11537 -1.00083 -0.05413 3.11286 -2.14913 1.01785 -2.11542 1.00083 0.05410 -3.11283 2.14917 -1.01777 0.02334 -3.12043 3.13863 -0.00514 -0.02330 3.12046 -3.13863 0.00513 0.01343 -3.13817 -3.12599 0.00559 -0.01346 3.13815 3.12598 -0.00560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.001152 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.914830e-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 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 15 17 2 6 3 7 4 22 5 10 6 8 9 11 12 21 13 14 15 16 17 18 17 19 20 1.3719 1.376 1.4004 1.0838 1.3934 1.0855 1.3978 1.5314 1.3954 1.0864 1.0837 1.5045 1.5045 1.1013 1.3594 1.0847 1.3593 1.0847 1.418 1.0845 1.418 1.0845 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 11 11 12 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 6 3 7 7 4 22 22 5 10 10 6 8 8 5 9 9 11 12 21 12 21 21 13 14 14 15 16 16 17 18 18 17 19 19 15 20 20 125.2269 116.836 122.2864 120.8776 120.6923 119.5821 119.7255 119.6743 121.0908 119.2349 120.7256 119.2449 120.0295 116.8449 122.1901 120.965 110.6775 110.6756 105.7795 112.3791 108.5357 108.5293 122.6813 116.7845 120.5179 122.6818 116.7844 120.5176 121.3968 119.4436 119.1595 121.3964 119.4441 119.1594 119.3809 120.3082 120.3082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 2 2 1 1 7 7 2 2 22 22 3 3 10 10 3 3 3 5 5 5 4 4 8 8 4 4 12 12 21 21 4 4 11 11 21 21 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 3 7 5 9 4 22 4 22 5 10 5 10 6 8 6 8 11 12 21 11 12 21 1 9 1 9 13 14 13 14 13 14 15 16 15 16 15 16 17 18 17 18 17 19 17 19 15 20 15 20 13 20 13 -0.0068 179.994 0.004 -179.9984 0.0043 -179.9975 180.0035 0.0016 0.0005 -179.9941 -179.9976 0.0078 -0.0034 180.0026 179.9913 -0.0027 117.4021 -117.3304 0.0316 -62.5925 62.675 -179.963 0.0013 -179.9963 179.9952 -0.0024 121.1861 -57.351 -3.1139 178.3489 -123.149 58.3139 -121.1898 57.3525 3.1112 -178.3464 123.1501 -58.3076 1.3465 -178.7825 179.8306 -0.2984 -1.3411 178.786 -179.8306 0.2966 0.7672 -179.8198 -179.1042 0.3088 -0.7699 179.8171 179.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 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AuxInfo=1/0/N:17,1,13,15,2,6,11,12,3,5,10,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:22nC2C3C3C3C3C3HHHCC3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s5;s6;s4;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;s10;s3;/rC:-2.0077,-2.6735,-.0152;-.7206,-3.148,-.0003;.3047,-2.1942,.0083;.0094,-.8325,.0019;-1.3241,-.4136,-.0134;-2.3637,-1.3444,-.0222;-.4943,-4.2079,.0048;-1.5464,.6498,-.0184;-3.3989,-1.0239,-.0341;1.1234,.2183,.011;1.0785,1.051,-1.2412;1.0531,1.056,1.2588;.9229,2.4013,-1.2196;1.1525,.5201,-2.1842;.8982,2.4062,1.2286;1.108,.5289,2.2051;.8206,3.1137,.0022;.8779,2.9477,-2.1553;.8342,2.9564,2.161;.6943,4.1881,-.0013;2.0684,-.3471,.0218;1.34,-2.5204,.0202; 0.000000 1.371885 0.000000 2.361715 1.400378 0.000000 2.731060 2.427892 1.393413 0.000000 2.361070 2.800240 2.413302 1.397819 0.000000 1.376041 2.439948 2.800605 2.427761 1.395363 0.000000 2.155238 1.083787 2.166436 3.412823 3.884009 3.419806 0.000000 3.355192 3.886572 3.393448 2.148928 1.086381 2.155112 4.970353 0.000000 2.157976 3.418489 3.884316 3.413844 2.162782 1.083737 4.309941 2.496661 0.000000 4.262321 3.838310 2.547667 1.531394 2.527841 3.821304 4.712604 2.704521 4.689973 0.000000 4.990010 4.733767 3.562531 2.497136 3.070049 4.367165 5.628732 2.923397 5.080298 1.504473 0.000000 4.990160 4.733417 3.561990 2.497117 3.070735 4.367754 5.628153 2.924653 5.081161 1.504485 2.500093 0.000000 5.982734 5.914609 4.796725 3.575420 3.798393 5.124951 6.869432 3.257026 5.640527 2.513934 1.359354 2.822950 0.000000 4.989040 4.661846 3.590709 2.813318 3.423108 4.529169 5.464197 3.462854 5.265142 2.216033 1.084699 3.485813 2.126483 0.000000 5.982884 5.914349 4.796338 3.575424 3.798970 5.125478 6.868977 3.258176 5.641331 2.513941 2.822961 1.359343 2.448409 3.907606 0.000000 4.989326 4.661232 3.589770 2.813301 3.424214 4.530195 5.463157 3.464745 5.266638 2.216041 3.485808 1.084698 3.907593 4.389559 2.126468 0.000000 6.441434 6.448592 5.332920 4.028679 4.128197 5.478549 7.438746 3.416733 5.909788 2.911140 2.422205 2.422193 1.418032 3.408382 1.418034 3.408369 0.000000 6.671237 6.660138 5.607982 4.438189 4.553598 5.786151 7.599485 3.965361 6.210015 3.493257 2.115031 3.907064 1.084505 2.443304 3.427084 4.991746 2.164623 0.000000 6.671483 6.659738 5.607404 4.438200 4.554457 5.786985 7.598766 3.967037 6.211315 3.493268 3.907075 2.115026 3.427083 4.991758 1.084505 2.443295 2.164623 4.316579 0.000000 7.374457 7.471271 6.394165 5.067030 5.024871 6.321305 8.479692 4.188102 6.627196 3.992868 3.395025 3.395013 2.174715 4.292935 2.174717 4.292922 1.081795 2.492419 2.492418 0.000000 4.693434 3.952714 2.553922 2.115494 3.393300 4.543050 4.633962 3.749894 5.509264 1.101311 2.128324 2.128252 3.225943 2.541102 3.225880 2.540973 3.678886 4.124682 4.124593 4.738820 0.000000 3.351407 2.154136 1.085518 2.149409 3.396631 3.886119 2.492510 4.287501 4.969834 2.747326 3.796661 3.795687 5.092552 3.760184 5.091836 3.758449 5.658016 5.903132 5.902046 6.739522 2.292130 0.000000 2.3990660 0.5931435 0.5758964 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= 346 346 346 346 346 MxSgAt= 22 MxSgA2= 22. 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= 334 RedAO= T EigKep= 1.17D-06 NBF= 334 NBsUse= 333 1.00D-06 EigRej= 7.79D-07 NBFU= 333 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= 346 346 346 346 346 MxSgAt= 22 MxSgA2= 22. 1 1.0436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H C C C C H C H C H H H H H 13 13 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 0.45791 0.01313 0.04466 -0.12253 0.04624 0.01315 0.01044 0.00189 0.01039 0.03721 -0.05360 -0.05357 0.04250 0.00624 0.04251 0.00624 -0.07564 -0.00223 -0.00223 0.00878 -0.01462 0.00183 257.38782 7.38286 25.10272 -68.87297 25.99390 7.39149 23.32766 4.22235 23.21795 20.91616 -30.12782 -30.11159 23.88634 13.94285 23.89219 13.93948 -42.51667 -4.99397 -4.99325 19.61704 -32.66442 4.09033 91.84238 2.63439 8.95727 -24.57559 9.27527 2.63747 8.32389 1.50664 8.28474 7.46340 -10.75035 -10.74457 8.52324 4.97516 8.52533 4.97395 -15.17100 -1.78197 -1.78172 6.99985 -11.65548 1.45953 85.85534 2.46266 8.37337 -22.97355 8.67063 2.46553 7.78127 1.40842 7.74467 6.97688 -10.04956 -10.04415 7.96763 4.65083 7.96958 4.64971 -14.18203 -1.66581 -1.66557 6.54354 -10.89568 1.36439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.375569 0.109475 0.029096 -0.002182 0.001112 -0.013487 0.010208 -0.009324 -0.006171 0.002757 -0.320151 -0.323278 0.113543 0.003634 0.114466 0.004081 -0.420871 0.004184 0.004289 -0.005503 0.003992 0.011483 0.005581 -0.008080 -0.029050 0.008524 0.000478 0.112077 0.001419 0.009947 0.017534 0.003006 0.140925 0.141213 -0.048804 0.015018 -0.048795 0.015273 0.125450 -0.002231 -0.002168 -0.034410 -0.003310 -0.008515 -0.381150 -0.101395 -0.000046 -0.006341 -0.001589 -0.098590 -0.011628 -0.000623 -0.011363 -0.005763 0.179226 0.182065 -0.064739 -0.018652 -0.065671 -0.019354 0.295421 -0.001953 -0.002121 0.039912 -0.000682 -0.002968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.724041 -0.025024 0.044263 -0.079356 0.044700 0.006770 -0.017380 -0.001152 -0.014254 0.008920 -0.186675 -0.186855 0.076716 -0.000633 0.076578 -0.001204 -0.326033 0.005077 0.004941 0.017648 0.006597 -0.001887 0.007031 0.002090 0.000277 0.000042 -0.000001 0.000816 0.000222 -0.000083 0.000057 0.000070 -0.076853 0.066622 0.022615 0.010278 -0.019040 -0.009757 -0.007096 0.002417 -0.002304 -0.000557 0.000034 0.000141 0.006871 -0.000274 0.000438 -0.000807 0.000434 -0.000021 -0.000175 0.000007 -0.000149 0.000081 -0.030786 0.026822 0.000513 -0.023049 0.001111 0.022829 -0.003170 -0.005353 0.005467 0.000405 0.000084 -0.000012 -0.6133 0.7898 -0.0063 -0.0097 5.0E-4 1.0 0.7898 0.6134 0.0074 -0.5567 -0.3812 0.9379 -74.708 -51.155 125.864 -26.658 -18.254 44.911 -24.92 -17.064 41.984 1 C 13 -0.0099 3.0E-4 1.0 0.1999 0.9798 0.0017 0.9798 -0.1999 0.0097 -0.1014 -0.0132 0.1146 -13.609 -1.769 15.378 -4.856 -0.631 5.487 -4.539 -0.59 5.13 2 C 13 -0.4748 0.8801 -0.0048 -0.0098 2.0E-4 1.0 0.88 0.4749 0.0085 -0.0529 -0.0 0.053 -7.103 -0.006 7.11 -2.535 -0.002 2.537 -2.369 -0.002 2.372 3 C 13 0.7305 0.6829 0.0074 -0.0102 -0.0 0.9999 -0.6829 0.7305 -0.0069 -0.0764 -0.0063 0.0827 -10.248 -0.851 11.099 -3.657 -0.304 3.96 -3.418 -0.284 3.702 4 C 13 -0.7046 0.7096 -0.0073 -0.0097 6.0E-4 1.0 0.7096 0.7046 0.0065 -0.0439 -0.0016 0.0455 -5.892 -0.213 6.105 -2.102 -0.076 2.179 -1.965 -0.071 2.037 5 C 13 -0.0096 4.0E-4 1.0 0.9985 -0.0537 0.0096 0.0537 0.9986 1.0E-4 -0.0986 -0.0138 0.1124 -13.231 -1.858 15.088 -4.721 -0.663 5.384 -4.413 -0.62 5.033 6 C 13 0.6143 0.789 0.0036 -0.0085 0.0021 1.0 0.789 -0.6143 0.008 -0.0121 -0.0116 0.0237 -6.463 -6.205 12.668 -2.306 -2.214 4.52 -2.156 -2.07 4.226 7 H 1 0.9982 0.0594 0.0094 -0.0093 -0.0016 1.0 -0.0594 0.9982 0.0011 -0.0094 -6.0E-4 0.01 -5.012 -0.332 5.344 -1.788 -0.118 1.907 -1.672 -0.111 1.783 8 H 1 0.9053 0.4247 0.008 -0.0091 6.0E-4 1.0 -0.4246 0.9054 -0.0045 -0.0129 -0.0114 0.0242 -6.86 -6.063 12.923 -2.448 -2.164 4.611 -2.288 -2.022 4.311 9 H 1 0.7117 -0.702 0.0253 -0.0223 0.0135 0.9997 0.7021 0.712 0.006 -0.006 -0.0058 0.0118 -0.81 -0.773 1.584 -0.289 -0.276 0.565 -0.27 -0.258 0.528 10 C 13 0.9329 0.3312 0.1418 -0.1969 0.1389 0.9705 -0.3017 0.9333 -0.1948 -0.3981 0.1904 0.2077 -53.422 25.551 27.871 -19.062 9.117 9.945 -17.82 8.523 9.297 11 C 13 0.9358 0.3304 -0.1228 0.1752 -0.1339 0.9754 -0.3058 0.9343 0.1832 -0.398 0.1904 0.2076 -53.406 25.543 27.863 -19.057 9.115 9.942 -17.814 8.52 9.294 12 C 13 -0.3704 0.8218 0.433 0.0755 -0.438 0.8958 0.9258 0.3645 0.1001 -0.0831 -0.0631 0.1462 -11.153 -8.465 19.618 -3.98 -3.021 7.0 -3.72 -2.824 6.544 13 C 13 -0.241 0.4205 0.8747 0.9448 0.3076 0.1124 -0.2218 0.8535 -0.4714 -0.0326 0.0047 0.0279 -17.375 2.482 14.893 -6.2 0.885 5.314 -5.796 0.828 4.968 14 H 1 -0.3605 0.8192 -0.446 -0.0956 0.4432 0.8913 0.9278 0.364 -0.0815 -0.0831 -0.0631 0.1462 -11.151 -8.464 19.616 -3.979 -3.02 6.999 -3.72 -2.823 6.543 15 C 13 0.2213 -0.4155 0.8822 0.9471 0.3071 -0.093 -0.2323 0.8562 0.4615 -0.0326 0.0046 0.0279 -17.369 2.48 14.889 -6.198 0.885 5.313 -5.794 0.827 4.966 16 H 1 0.9061 0.4229 0.0089 -0.4229 0.9062 -0.0072 -0.0112 0.0028 0.9999 -0.5731 0.2776 0.2955 -76.907 37.255 39.652 -27.442 13.294 14.149 -25.653 12.427 13.227 17 C 13 -0.3669 0.7015 0.611 0.3669 -0.4945 0.7879 0.8549 0.5133 -0.076 -0.0095 0.0025 0.007 -5.094 1.351 3.744 -1.818 0.482 1.336 -1.699 0.451 1.249 18 H 1 -0.3529 0.6979 -0.6232 -0.3846 0.499 0.7766 0.8529 0.5138 0.0923 -0.0095 0.0025 0.007 -5.095 1.351 3.744 -1.818 0.482 1.336 -1.699 0.451 1.249 19 H 1 -0.4281 0.9037 -0.0073 0.9037 0.4281 0.0089 -0.0112 0.0028 0.9999 -0.0428 0.0029 0.0399 -22.821 1.522 21.299 -8.143 0.543 7.6 -7.612 0.508 7.105 20 H 1 -0.5078 0.8615 -0.0085 -0.0116 0.003 0.9999 0.8614 0.5078 0.0084 -0.0072 -7.0E-4 0.0079 -3.841 -0.364 4.205 -1.371 -0.13 1.5 -1.281 -0.121 1.403 21 H 1 3.15473085e-01 1.94190305e-01 2.99062572e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 0.006141875 0.004238995 0.000060611 0.006880678 0.006135393 0.000065661 0.005110097 0.006989480 0.000043537 0.002167861 0.004869818 0.000009440 0.003534730 0.004468191 0.000028491 0.005290747 0.004165768 0.000052065 0.000650754 0.000462660 0.000006727 0.000237023 0.000359895 0.000001823 0.000356107 0.000277865 0.000003876 -0.017068701 -0.009526797 -0.000170705 -0.009587618 -0.006710645 -0.000316645 -0.009594765 -0.006715671 0.000125267 0.001794020 -0.002849407 -0.000051919 -0.000592714 -0.000545089 0.000011634 0.001800546 -0.002851172 0.000108666 -0.000590639 -0.000545892 -0.000023761 0.001039061 -0.001778047 0.000017661 0.000904960 -0.000106230 0.000223858 0.000914683 -0.000108391 -0.000204711 0.000505313 -0.000013503 0.000006011 -0.000376398 -0.000914031 -0.000001876 0.000482380 0.000696811 0.000004288 0.017068701 0.003914324 (Enter /opt/software/gaussian/g16/l716.exe) 1.0436 1.0445 1.0448 1.0448 1.0448 open 1 1 1 -463.066600809004 -463.066608570421 -0.000007761417 -463.066608929634 -0.000000359212 -463.066608959326 -0.000000029693 -463.066608969362 -0.000000010035 -463.066608969972 -0.000000000610 -463.066608970109 -0.000000000137 -463.066608970123 -0.000000000014 -463.066608970128 -0.000000000005 -463.066608970130 -0.000000000002 -463.066608970134 -0.000000000004 -463.066608970136 -0.000000000001 -463.066608970 12 1.0448 4.611263511306e+02 -2.289057393189e+03 7.571890501789e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12079346084 LenY= 12079225927 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. 1.0448 (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 C C C C C C H H H C C C C H C H C H H H H H 13 13 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 0.44206 0.01280 0.04749 -0.08008 0.04687 0.01400 0.01103 0.00244 0.01070 0.03462 -0.05258 -0.05261 0.04304 0.00639 0.04303 0.00639 -0.07909 -0.00187 -0.00187 0.00922 -0.02631 0.00238 248.47971 7.19702 26.69261 -45.01442 26.34740 7.86866 24.65136 5.44939 23.90346 19.46251 -29.55715 -29.57141 24.19311 14.27648 24.18725 14.27733 -44.45429 -4.17991 -4.17900 20.60315 -58.80583 5.31677 88.66374 2.56807 9.52459 -16.06227 9.40141 2.80773 8.79622 1.94448 8.52935 6.94471 -10.54672 -10.55182 8.63270 5.09420 8.63061 5.09451 -15.86240 -1.49150 -1.49117 7.35171 -20.98338 1.89716 82.88391 2.40067 8.90370 -15.01520 8.78855 2.62470 8.22281 1.81772 7.97334 6.49199 -9.85920 -9.86396 8.06995 4.76212 8.06800 4.76241 -14.82836 -1.39427 -1.39397 6.87247 -19.61551 1.77348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.263531 0.112447 0.018067 0.018450 -0.002565 -0.012588 0.012305 -0.010373 -0.003086 -0.009479 -0.395009 -0.395331 0.140694 0.004438 0.140774 0.004504 -0.586095 0.006415 0.006439 0.001639 0.002786 0.011859 0.123969 -0.009934 -0.013317 0.005244 0.006374 0.111005 -0.000496 0.012510 0.014705 0.008951 0.202074 0.202111 -0.074415 0.014129 -0.074343 0.014336 0.277648 -0.004074 -0.004026 -0.043451 -0.002273 -0.009013 -0.387500 -0.102513 -0.004750 -0.023695 -0.003808 -0.098417 -0.011809 -0.002137 -0.011619 0.000528 0.192935 0.193221 -0.066279 -0.018567 -0.066431 -0.018840 0.308447 -0.002341 -0.002412 0.041813 -0.000513 -0.002846 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.751742 -0.014000 0.046806 -0.045568 0.043780 -0.002759 -0.016756 -0.002517 -0.016304 0.003435 -0.059696 -0.059722 0.026699 0.000161 0.026506 -0.000369 -0.105846 0.001954 0.001831 0.006046 0.008303 -0.001123 0.005139 0.002342 0.000122 0.000563 -0.000089 0.000928 0.000300 -0.000078 0.000130 -0.000106 -0.013874 0.002210 0.004237 0.001853 -0.000154 -0.001383 -0.008837 0.000655 -0.000484 -0.000418 0.000017 0.000160 0.006805 -0.000380 0.000513 -0.000550 0.000448 -0.000527 -0.000208 -0.000062 -0.000238 0.000019 -0.004991 0.003742 -0.008472 -0.025907 0.009041 0.025774 -0.001008 -0.005918 0.005962 0.000232 0.000088 0.000003 -0.6736 0.7391 -0.009 -0.0107 0.0024 0.9999 0.739 0.6736 0.0063 -0.5612 -0.3875 0.9488 -75.313 -52.004 127.317 -26.873 -18.556 45.43 -25.122 -17.347 42.468 1 C 13 -0.0107 0.0025 0.9999 0.1122 0.9937 -0.0013 0.9936 -0.1122 0.0109 -0.1025 -0.0115 0.1141 -13.76 -1.545 15.305 -4.91 -0.551 5.461 -4.59 -0.515 5.105 2 C 13 -0.584 0.8117 -0.0082 -0.0105 0.0025 0.9999 0.8117 0.584 0.0071 -0.047 -0.0047 0.0517 -6.306 -0.637 6.944 -2.25 -0.227 2.478 -2.104 -0.213 2.316 3 C 13 0.6544 0.7561 0.0045 -0.0102 0.0029 0.9999 0.7561 -0.6544 0.0096 -0.0342 -0.0237 0.0579 -4.589 -3.181 7.769 -1.637 -1.135 2.772 -1.531 -1.061 2.592 4 C 13 0.7421 -0.6702 0.0096 -0.0108 0.0023 0.9999 0.6702 0.7421 0.0055 -0.0421 -0.0038 0.0459 -5.65 -0.511 6.161 -2.016 -0.182 2.198 -1.885 -0.17 2.055 5 C 13 -0.0107 0.0024 0.9999 0.9997 0.0224 0.0107 -0.0223 0.9997 -0.0026 -0.0984 -0.0126 0.1111 -13.208 -1.696 14.904 -4.713 -0.605 5.318 -4.406 -0.566 4.972 6 C 13 0.567 0.8237 0.0062 -0.012 7.0E-4 0.9999 0.8236 -0.567 0.0102 -0.012 -0.0118 0.0238 -6.42 -6.303 12.723 -2.291 -2.249 4.54 -2.141 -2.102 4.244 7 H 1 0.9941 0.1081 0.0099 -0.0102 0.0025 0.9999 -0.1081 0.9941 -0.0036 -0.0106 -0.0021 0.0128 -5.681 -1.14 6.821 -2.027 -0.407 2.434 -1.895 -0.38 2.275 8 H 1 0.8599 0.5105 0.0081 -0.0108 0.0023 0.9999 -0.5104 0.8599 -0.0075 -0.0128 -0.0116 0.0244 -6.81 -6.2 13.01 -2.43 -2.212 4.642 -2.272 -2.068 4.34 9 H 1 0.9841 -0.1774 0.0102 -0.01 0.0019 0.9999 0.1774 0.9841 -1.0E-4 -0.0101 5.0E-4 0.0096 -1.355 0.071 1.284 -0.484 0.025 0.458 -0.452 0.024 0.428 10 C 13 0.9948 0.0986 0.0241 -0.0456 0.2223 0.9739 -0.0907 0.97 -0.2256 -0.4013 0.1924 0.2088 -53.846 25.824 28.021 -19.213 9.215 9.999 -17.961 8.614 9.347 11 C 13 0.9951 0.0985 -0.0043 0.0258 -0.2181 0.9756 -0.0952 0.9709 0.2196 -0.4013 0.1924 0.2088 -53.844 25.824 28.02 -19.213 9.215 9.998 -17.961 8.614 9.347 12 C 13 -0.1131 0.8693 0.4812 0.0449 -0.4794 0.8765 0.9926 0.1207 0.0151 -0.0826 -0.0614 0.144 -11.081 -8.243 19.324 -3.954 -2.941 6.895 -3.696 -2.75 6.446 13 C 13 -0.0455 0.4819 0.8751 0.9985 0.0495 0.0246 -0.0315 0.8748 -0.4834 -0.0329 0.0045 0.0284 -17.57 2.397 15.173 -6.269 0.855 5.414 -5.861 0.799 5.061 14 H 1 -0.1033 0.8674 -0.4868 -0.0626 0.4828 0.8735 0.9927 0.1207 0.0045 -0.0826 -0.0614 0.144 -11.08 -8.242 19.323 -3.954 -2.941 6.895 -3.696 -2.749 6.445 15 C 13 0.0277 -0.4784 0.8777 0.9988 0.0494 -0.0046 -0.0412 0.8768 0.4792 -0.0329 0.0045 0.0284 -17.571 2.397 15.174 -6.27 0.855 5.414 -5.861 0.799 5.061 16 H 1 0.9927 0.1199 0.0098 -0.1199 0.9928 -0.0032 -0.0101 0.002 0.9999 -0.599 0.2904 0.3085 -80.375 38.973 41.402 -28.68 13.906 14.773 -26.81 13.0 13.81 17 C 13 -0.1199 0.7561 0.6433 0.1874 -0.6191 0.7626 0.9749 0.212 -0.0675 -0.0094 0.0026 0.0068 -5.026 1.4 3.626 -1.793 0.5 1.294 -1.676 0.467 1.209 18 H 1 -0.1068 0.7535 -0.6487 -0.2026 0.6222 0.7562 0.9734 0.2122 0.0862 -0.0094 0.0026 0.0068 -5.025 1.4 3.626 -1.793 0.499 1.294 -1.676 0.467 1.209 19 H 1 -0.1306 0.9914 -0.0033 0.9914 0.1307 0.0098 -0.0101 0.002 0.9999 -0.0442 0.0024 0.0418 -23.609 1.297 22.312 -8.424 0.463 7.961 -7.875 0.433 7.442 20 H 1 -0.5952 0.8036 -0.0076 -0.0101 0.002 0.9999 0.8035 0.5952 0.0069 -0.0084 -5.0E-4 0.0089 -4.494 -0.274 4.768 -1.604 -0.098 1.701 -1.499 -0.091 1.59 21 H 1 PT10152.300S 2025-09-22T14:03:02.000 -10.55551 -10.55421 -10.54834 -10.54832 -10.54607 -10.54541 -10.54507 -0.98419 -0.95120 -0.87920 -0.85778 -0.84638 -0.81143 -0.71275 -0.70293 -0.67741 -0.66629 -0.59889 -0.57685 -0.54948 -0.53107 -0.52625 -0.51681 -0.50518 -0.48989 -0.46964 -0.45904 -0.45225 -0.42301 -0.40400 -0.39243 -0.37535 -0.32805 -0.31899 -0.30835 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0.87681 0.88893 0.89411 0.90366 0.91176 0.92803 0.92806 0.93439 0.95100 0.95564 0.96538 0.98382 0.99346 1.00393 1.01076 1.02826 1.04294 1.05939 1.08891 1.09335 1.10781 1.12858 1.15073 1.15266 1.16350 1.20261 1.20865 1.26523 1.27185 1.28478 1.30978 1.39604 1.41698 1.47485 1.49163 1.50748 1.52051 1.55772 1.55983 1.56497 1.58912 1.59518 1.59583 1.61029 1.61547 1.63523 1.65351 1.66783 1.68512 1.68920 1.70089 1.71493 1.72590 1.73346 1.78761 1.79573 1.80708 1.81405 1.81647 1.82436 1.83616 1.87881 1.87918 1.91190 1.92078 1.93795 1.95008 1.95936 1.96358 1.96754 1.98155 1.98830 2.00662 2.01626 2.02646 2.04051 2.05170 2.06585 2.07304 2.08033 2.11556 2.11589 2.13981 2.19160 2.22159 2.23906 2.31055 2.31316 2.36750 2.38405 2.43408 2.45752 2.45827 2.49619 2.49757 2.50819 2.53803 2.54535 2.57441 2.62055 2.63607 2.65055 2.67991 2.71208 2.71842 2.73852 2.74617 2.74956 2.75274 2.76563 2.77769 2.78451 2.78730 2.79412 2.84297 2.84425 2.85492 2.87991 2.88736 2.89521 2.93006 2.93867 2.96794 2.97799 2.99480 3.00186 3.00352 3.03187 3.03585 3.12393 3.14775 3.16230 3.21556 3.30458 3.32363 3.41859 3.43617 3.47304 3.51510 3.53823 3.56187 3.57162 3.61171 3.65815 3.72317 3.79354 4.03221 4.03894 4.06149 4.09782 4.18056 4.18797 4.21428 4.22079 4.38115 4.76551 4.84321 23.63238 23.77689 23.93486 23.95668 24.00849 24.06689 24.10846 24.16908 24.17525 24.23532 24.26342 24.30961 -10.56362 -10.56205 -10.56083 -10.55605 -10.55585 -10.55503 -10.55343 -10.55063 -10.55062 -10.54922 -10.54422 -10.54417 -0.98191 -0.95327 -0.87839 -0.85386 -0.85206 -0.80851 -0.71707 -0.69937 -0.68262 -0.65993 -0.60032 -0.57324 -0.55109 -0.52377 -0.52238 -0.52112 -0.50127 -0.49276 -0.47246 -0.45886 -0.44655 -0.42106 -0.40555 -0.40018 -0.39443 -0.34100 -0.31856 -0.29759 -0.22163 -0.05287 -0.00322 -0.00079 0.00785 0.01040 0.01455 0.01663 0.02384 0.03152 0.03404 0.04073 0.04288 0.04847 0.05639 0.07260 0.08198 0.08646 0.08654 0.09598 0.10224 0.10536 0.11192 0.11645 0.11647 0.12053 0.12381 0.12798 0.12909 0.13299 0.13826 0.14053 0.14298 0.14739 0.14783 0.14986 0.15689 0.15796 0.15978 0.16015 0.16681 0.17693 0.18000 0.18401 0.18632 0.19403 0.19955 0.21211 0.21534 0.21786 0.22231 0.22621 0.22991 0.23354 0.24360 0.24529 0.25344 0.25405 0.26234 0.26588 0.27043 0.27254 0.28465 0.28964 0.29259 0.29316 0.30831 0.31325 0.32302 0.32332 0.32822 0.33434 0.34208 0.34896 0.35488 0.36206 0.37062 0.39290 0.39743 0.40342 0.41618 0.42286 0.44265 0.51443 0.52575 0.52822 0.53923 0.55457 0.56120 0.56195 0.57459 0.58758 0.58798 0.59494 0.60129 0.60255 0.61179 0.61602 0.62295 0.62342 0.63716 0.64531 0.64860 0.65883 0.68318 0.68886 0.68936 0.69807 0.71638 0.73287 0.73876 0.74498 0.75869 0.76921 0.77420 0.78126 0.79436 0.80346 0.81929 0.82490 0.83049 0.84535 0.86444 0.86997 0.87802 0.88468 0.88856 0.89625 0.90715 0.92862 0.92938 0.93363 0.94396 0.95385 0.96730 0.98014 0.98912 1.00367 1.00743 1.02732 1.03708 1.05370 1.08684 1.09660 1.11127 1.12666 1.14900 1.14967 1.15451 1.19770 1.21049 1.25891 1.28382 1.29128 1.30891 1.39079 1.42109 1.47193 1.49175 1.50097 1.52058 1.55261 1.55984 1.56350 1.59349 1.59372 1.59691 1.61155 1.61263 1.63876 1.65941 1.66151 1.68117 1.68474 1.70029 1.71535 1.72090 1.73267 1.78989 1.79176 1.80705 1.81133 1.81362 1.82078 1.83491 1.87509 1.87787 1.91149 1.91976 1.93765 1.94903 1.95641 1.96233 1.96922 1.98215 1.98529 1.99943 2.01479 2.02858 2.03508 2.04579 2.05940 2.07249 2.07735 2.11301 2.11535 2.13479 2.18918 2.21945 2.23483 2.30287 2.31110 2.37390 2.38373 2.43152 2.45112 2.45993 2.48970 2.50021 2.50855 2.53443 2.53998 2.57399 2.61829 2.63177 2.64822 2.67488 2.71451 2.71563 2.73775 2.74819 2.74883 2.75426 2.76487 2.78012 2.78138 2.78737 2.79174 2.82832 2.83384 2.85232 2.87754 2.89200 2.89296 2.90866 2.93648 2.96453 2.97369 2.99507 3.00106 3.00913 3.01902 3.03354 3.11934 3.13576 3.16063 3.21551 3.30809 3.31936 3.41705 3.43795 3.47338 3.50777 3.53648 3.56074 3.56783 3.60774 3.66491 3.72456 3.79722 4.02782 4.03251 4.05702 4.09248 4.17581 4.18788 4.20242 4.21833 4.37732 4.74808 4.84450 23.63430 23.77488 23.93213 23.95602 24.01086 24.06715 24.10096 24.16876 24.17707 24.23309 24.26677 24.30700 3.06755344e-01 1.64903802e-01 2.79760701e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7797 0.4191 0.0071 0.8852 -71.6479 -66.2805 -71.0166 -5.4115 0.0097 -0.0695 -1.9996 3.3679 -1.3683 -5.4115 0.0097 -0.0695 -16.2466 6.7072 0.1462 10.7649 -5.8320 -0.3185 7.5424 13.3805 0.1679 -0.2039 -740.4772 -1694.2257 -331.5312 -389.1713 -0.6230 -376.2391 -2.6870 -2.1630 -1.9742 -488.2296 -201.8404 -369.3820 -0.9759 -0.9442 -117.5005 0 -463.066609 1.044826 0. 0.360997 4.906E-9 1.785E-5 -1.4866417,2.5039371,-1.0172954,-4.0233382,0.0072154,-0.0516499 C01 [X(C12H10)] 0.3067553 0.1649038 0.0027976 0.000024803 -0.000003604 0.000000123 -0.000036118 -0.000022983 -0.000002338 0.000057084 0.000022495 0.000007536 -0.000060445 0.000053620 -0.000015506 0.000022965 0.000004075 0.000004759 0.000007151 -0.000033755 0.000003500 0.000008300 -0.000002615 -0.000001041 -0.000008039 -0.000011637 0.000000836 0.000003401 -0.000000414 -0.000000750 0.000035527 -0.000013890 0.000001202 -0.000006097 -0.000034704 -0.000004223 -0.000005428 -0.000034760 0.000006277 -0.000002297 0.000020702 -0.000001484 -0.000001682 0.000012405 0.000001559 -0.000003408 0.000019767 0.000002244 -0.000001215 0.000011686 -0.000001972 0.000005550 -0.000008113 -0.000000225 -0.000003492 0.000003308 0.000000488 -0.000002969 0.000002585 0.000000077 -0.000019631 0.000001846 0.000000532 -0.000010795 0.000011219 -0.000000786 -0.000003166 0.000002766 -0.000000807 144.1284 AuxInfo=1/0/N:17,1,13,15,2,6,11,12,3,5,10,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:22nC2C3C3C3C3C3HHHCC3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s5;s6;s4;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;s10;s3;/rC:-2.0077,-2.6735,-.0152;-.7206,-3.148,-.0003;.3047,-2.1942,.0083;.0094,-.8325,.0019;-1.3241,-.4136,-.0134;-2.3637,-1.3444,-.0222;-.4943,-4.2079,.0048;-1.5464,.6498,-.0184;-3.3989,-1.0239,-.0341;1.1234,.2183,.011;1.0785,1.051,-1.2412;1.0531,1.056,1.2588;.9229,2.4013,-1.2196;1.1525,.5201,-2.1842;.8982,2.4062,1.2286;1.108,.5289,2.2051;.8206,3.1137,.0022;.8779,2.9477,-2.1553;.8342,2.9564,2.161;.6943,4.1881,-.0013;2.0684,-.3471,.0218;1.34,-2.5204,.0202; Gaussian 16 GINC-NODE075 QSB14101 p-benzyne addition to benzene - ts guess oss - ircf sp t - opt oss 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 0 144.1284 AuxInfo=1/0/N:17,1,13,15,2,6,11,12,3,5,10,4/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3/rA:22nC2C3C3C3C3C3HHHCC3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s5;s6;s4;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s17;s10;s3;/rC:-2.0077,-2.6735,-.0152;-.7206,-3.148,-.0003;.3047,-2.1942,.0083;.0094,-.8325,.0019;-1.3241,-.4136,-.0134;-2.3637,-1.3444,-.0222;-.4943,-4.2079,.0048;-1.5464,.6498,-.0184;-3.3989,-1.0239,-.0341;1.1234,.2183,.011;1.0785,1.051,-1.2412;1.0531,1.056,1.2588;.9229,2.4013,-1.2196;1.1525,.5201,-2.1842;.8982,2.4062,1.2286;1.108,.5289,2.2051;.8206,3.1137,.0022;.8779,2.9477,-2.1553;.8342,2.9564,2.161;.6943,4.1881,-.0013;2.0684,-.3471,.0218;1.34,-2.5204,.0202; p-benzyne addition to benzene - ts guess oss - ircf sp t - opt oss 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 12 12 12 12 12 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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 1.0078250 0 0 0 0 0 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 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 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "pbenzyne_PhH_ossts_ircf-spt-oss.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 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 15 17 2 6 3 7 4 22 5 10 6 8 9 11 12 21 13 14 15 16 17 18 17 19 20 1.3719 1.376 1.4004 1.0838 1.3934 1.0855 1.3978 1.5314 1.3954 1.0864 1.0837 1.5045 1.5045 1.1013 1.3594 1.0847 1.3593 1.0847 1.418 1.0845 1.418 1.0845 1.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 11 11 12 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 6 3 7 7 4 22 22 5 10 10 6 8 8 5 9 9 11 12 21 12 21 21 13 14 14 15 16 16 17 18 18 17 19 19 15 20 20 125.2269 116.836 122.2864 120.8776 120.6923 119.5821 119.7255 119.6743 121.0908 119.2349 120.7256 119.2449 120.0295 116.8449 122.1901 120.965 110.6775 110.6756 105.7795 112.3791 108.5357 108.5293 122.6813 116.7845 120.5179 122.6818 116.7844 120.5176 121.3968 119.4436 119.1595 121.3964 119.4441 119.1594 119.3809 120.3082 120.3082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 2 2 1 1 7 7 2 2 22 22 3 3 10 10 3 3 3 5 5 5 4 4 8 8 4 4 12 12 21 21 4 4 11 11 21 21 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 3 7 5 9 4 22 4 22 5 10 5 10 6 8 6 8 11 12 21 11 12 21 1 9 1 9 13 14 13 14 13 14 15 16 15 16 15 16 17 18 17 18 17 19 17 19 15 20 15 20 13 20 13 20 -0.0068 179.994 0.004 -179.9984 0.0043 -179.9975 -179.9965 0.0016 0.0005 -179.9941 -179.9976 0.0078 -0.0034 -179.9974 179.9913 -0.0027 117.4021 -117.3304 0.0316 -62.5925 62.675 -179.963 0.0013 -179.9963 179.9952 -0.0024 121.1861 -57.351 -3.1139 178.3489 -123.149 58.3139 -121.1898 57.3525 3.1112 -178.3464 123.1501 -58.3076 1.3465 -178.7825 179.8306 -0.2984 -1.3411 178.786 -179.8306 0.2966 0.7672 -179.8198 -179.1042 0.3088 -0.7699 179.8171 179.1033 -0.3097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00220 0.01291 0.01300 0.01595 0.01686 0.01798 0.01914 0.01963 0.02069 0.02209 0.02264 0.02533 0.02560 0.02650 0.03220 0.03358 0.04502 0.05260 0.05796 0.10499 0.10508 0.10747 0.10924 0.11330 0.11561 0.12110 0.12207 0.12395 0.12937 0.17092 0.17124 0.17540 0.18560 0.18959 0.19394 0.19698 0.25541 0.26135 0.27457 0.29772 0.30021 0.32205 0.35763 0.36047 0.36055 0.36087 0.36162 0.36181 0.36305 0.36335 0.36690 0.37678 0.41694 0.42636 0.47055 0.47110 0.48738 0.52031 0.54663 Angle between quadratic step and forces= 61.12 degrees. 1 2 0.00038759 0.00000007 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.59249 2.60034 2.64633 2.04806 2.63317 2.05133 2.64150 2.89392 2.63685 2.05296 2.04797 2.84304 2.84307 2.08118 2.56881 2.04978 2.56879 2.04978 2.67969 2.04942 2.67970 2.04942 2.04430 2.18562 2.03917 2.13430 2.10971 2.10648 2.08710 2.08960 2.08871 2.11343 2.08104 2.10706 2.08122 2.09491 2.03933 2.13262 2.11124 1.93169 1.93165 1.84620 1.96139 1.89431 1.89419 2.14119 2.03827 2.10343 2.14120 2.03827 2.10343 2.11877 2.08468 2.07973 2.11877 2.08469 2.07972 2.08359 2.09977 2.09977 -0.00012 3.14149 0.00007 -3.14156 0.00008 -3.14155 -3.14153 0.00003 0.00001 -3.14149 -3.14155 0.00014 -0.00006 -3.14155 3.14144 -0.00005 2.04905 -2.04780 0.00055 -1.09244 1.09389 -3.14095 0.00002 -3.14153 3.14151 -0.00004 2.11510 -1.00096 -0.05435 3.11278 -2.14936 1.01777 -2.11516 1.00099 0.05430 -3.11273 2.14937 -1.01766 0.02350 -3.12034 3.13864 -0.00521 -0.02341 3.12040 -3.13864 0.00518 0.01339 -3.13845 -3.12596 0.00539 -0.01344 3.13840 3.12594 -0.00540 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00007 0.00000 0.00005 -0.00003 -0.00008 -0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00032 0.00031 -0.00006 0.00012 -0.00006 0.00007 0.00004 -0.00010 0.00003 0.00001 -0.00004 0.00005 -0.00003 -0.00002 -0.00002 0.00008 -0.00005 -0.00002 0.00008 -0.00005 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00000 -0.00006 -0.00003 -0.00005 -0.00001 0.00010 -0.00007 0.00006 -0.00010 -0.00007 -0.00007 0.00009 0.00009 -0.00005 0.00003 -0.00001 -0.00022 -0.00013 -0.00017 0.00001 0.00003 0.00001 0.00004 0.00033 0.00018 0.00027 0.00011 0.00029 0.00013 -0.00033 -0.00021 -0.00025 -0.00013 -0.00027 -0.00015 -0.00018 -0.00012 -0.00001 0.00004 0.00014 0.00010 0.00001 -0.00003 0.00004 0.00039 -0.00001 0.00034 -0.00002 -0.00037 0.00002 -0.00033 -0.00004 -0.00003 0.00007 0.00000 0.00005 -0.00003 -0.00008 -0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00032 0.00031 -0.00006 0.00012 -0.00006 0.00007 0.00004 -0.00010 0.00003 0.00001 -0.00004 0.00005 -0.00003 -0.00002 -0.00002 0.00008 -0.00005 -0.00002 0.00008 -0.00005 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00000 -0.00006 -0.00003 -0.00005 -0.00001 0.00010 -0.00007 0.00006 -0.00010 -0.00007 -0.00007 0.00009 0.00009 -0.00005 0.00003 -0.00001 -0.00022 -0.00013 -0.00017 0.00001 0.00003 0.00001 0.00004 0.00033 0.00018 0.00027 0.00011 0.00029 0.00013 -0.00033 -0.00021 -0.00025 -0.00013 -0.00027 -0.00015 -0.00018 -0.00012 -0.00001 0.00004 0.00014 0.00010 0.00001 -0.00003 0.00004 0.00039 -0.00001 0.00034 -0.00002 -0.00037 0.00002 -0.00033 2.59244 2.60031 2.64640 2.04806 2.63322 2.05130 2.64142 2.89390 2.63690 2.05294 2.04797 2.84303 2.84306 2.08113 2.56884 2.04977 2.56882 2.04976 2.67968 2.04942 2.67969 2.04942 2.04430 2.18562 2.03912 2.13433 2.10973 2.10650 2.08707 2.08962 2.08872 2.11311 2.08135 2.10700 2.08133 2.09485 2.03940 2.13266 2.11113 1.93172 1.93166 1.84616 1.96143 1.89427 1.89417 2.14117 2.03835 2.10338 2.14118 2.03835 2.10338 2.11876 2.08470 2.07972 2.11876 2.08471 2.07972 2.08362 2.09976 2.09976 -0.00012 3.14147 0.00010 -3.14156 0.00001 -3.14158 -3.14158 0.00002 0.00011 -3.14155 -3.14149 0.00003 -0.00013 3.14157 3.14153 0.00004 2.04900 -2.04777 0.00054 -1.09266 1.09376 -3.14112 0.00003 -3.14149 3.14152 -0.00001 2.11543 -1.00079 -0.05408 3.11289 -2.14907 1.01790 -2.11549 1.00078 0.05405 -3.11286 2.14910 -1.01781 0.02332 -3.12047 3.13862 -0.00517 -0.02327 3.12050 -3.13862 0.00515 0.01343 -3.13806 -3.12597 0.00573 -0.01346 3.13803 3.12596 -0.00573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000010 0.001485 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.438903e-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 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 15 17 2 6 3 7 4 22 5 10 6 8 9 11 12 21 13 14 15 16 17 18 17 19 20 1.3719 1.376 1.4004 1.0838 1.3934 1.0855 1.3978 1.5314 1.3954 1.0864 1.0837 1.5045 1.5045 1.1013 1.3594 1.0847 1.3593 1.0847 1.418 1.0845 1.418 1.0845 1.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 11 11 12 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 6 3 7 7 4 22 22 5 10 10 6 8 8 5 9 9 11 12 21 12 21 21 13 14 14 15 16 16 17 18 18 17 19 19 15 20 20 125.2269 116.836 122.2864 120.8776 120.6923 119.5821 119.7255 119.6743 121.0908 119.2349 120.7256 119.2449 120.0295 116.8449 122.1901 120.965 110.6775 110.6756 105.7795 112.3791 108.5357 108.5293 122.6813 116.7845 120.5179 122.6818 116.7844 120.5176 121.3968 119.4436 119.1595 121.3964 119.4441 119.1594 119.3809 120.3082 120.3082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 2 2 1 1 7 7 2 2 22 22 3 3 10 10 3 3 3 5 5 5 4 4 8 8 4 4 12 12 21 21 4 4 11 11 21 21 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 3 7 5 9 4 22 4 22 5 10 5 10 6 8 6 8 11 12 21 11 12 21 1 9 1 9 13 14 13 14 13 14 15 16 15 16 15 16 17 18 17 18 17 19 17 19 15 20 15 20 13 20 13 -0.0068 179.994 0.004 -179.9984 0.0043 -179.9975 -179.9965 0.0016 0.0005 -179.9941 -179.9976 0.0078 -0.0034 180.0026 179.9913 -0.0027 117.4021 -117.3304 0.0316 -62.5925 62.675 -179.963 0.0013 -179.9963 179.9952 -0.0024 121.1861 -57.351 -3.1139 178.3489 -123.149 58.3139 -121.1898 57.3525 3.1112 -178.3464 123.1501 -58.3076 1.3465 -178.7825 179.8306 -0.2984 -1.3411 178.786 -179.8306 0.2966 0.7672 -179.8198 -179.1042 0.3088 -0.7699 179.8171 179.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 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 1.371885 0.000000 2.361715 1.400378 0.000000 2.731060 2.427892 1.393413 0.000000 2.361070 2.800240 2.413302 1.397819 0.000000 1.376041 2.439948 2.800605 2.427761 1.395363 0.000000 2.155238 1.083787 2.166436 3.412823 3.884009 3.419806 0.000000 3.355192 3.886572 3.393448 2.148928 1.086381 2.155112 4.970353 0.000000 2.157976 3.418489 3.884316 3.413844 2.162782 1.083737 4.309941 2.496661 0.000000 4.262321 3.838310 2.547667 1.531394 2.527841 3.821304 4.712604 2.704521 4.689973 0.000000 4.990010 4.733767 3.562531 2.497136 3.070049 4.367165 5.628732 2.923397 5.080298 1.504473 0.000000 4.990160 4.733417 3.561990 2.497117 3.070735 4.367754 5.628153 2.924653 5.081161 1.504485 2.500093 0.000000 5.982734 5.914609 4.796725 3.575420 3.798393 5.124951 6.869432 3.257026 5.640527 2.513934 1.359354 2.822950 0.000000 4.989040 4.661846 3.590709 2.813318 3.423108 4.529169 5.464197 3.462854 5.265142 2.216033 1.084699 3.485813 2.126483 0.000000 5.982884 5.914349 4.796338 3.575424 3.798970 5.125478 6.868977 3.258176 5.641331 2.513941 2.822961 1.359343 2.448409 3.907606 0.000000 4.989326 4.661232 3.589770 2.813301 3.424214 4.530195 5.463157 3.464745 5.266638 2.216041 3.485808 1.084698 3.907593 4.389559 2.126468 0.000000 6.441434 6.448592 5.332920 4.028679 4.128197 5.478549 7.438746 3.416733 5.909788 2.911140 2.422205 2.422193 1.418032 3.408382 1.418034 3.408369 0.000000 6.671237 6.660138 5.607982 4.438189 4.553598 5.786151 7.599485 3.965361 6.210015 3.493257 2.115031 3.907064 1.084505 2.443304 3.427084 4.991746 2.164623 0.000000 6.671483 6.659738 5.607404 4.438200 4.554457 5.786985 7.598766 3.967037 6.211315 3.493268 3.907075 2.115026 3.427083 4.991758 1.084505 2.443295 2.164623 4.316579 0.000000 7.374457 7.471271 6.394165 5.067030 5.024871 6.321305 8.479692 4.188102 6.627196 3.992868 3.395025 3.395013 2.174715 4.292935 2.174717 4.292922 1.081795 2.492419 2.492418 0.000000 4.693434 3.952714 2.553922 2.115494 3.393300 4.543050 4.633962 3.749894 5.509264 1.101311 2.128324 2.128252 3.225943 2.541102 3.225880 2.540973 3.678886 4.124682 4.124593 4.738820 0.000000 3.351407 2.154136 1.085518 2.149409 3.396631 3.886119 2.492510 4.287501 4.969834 2.747326 3.796661 3.795687 5.092552 3.760184 5.091836 3.758449 5.658016 5.903132 5.902046 6.739522 2.292130 0.000000 2.3990660 0.5931435 0.5758964 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= 334 RedAO= T EigKep= 1.17D-06 NBF= 334 NBsUse= 333 1.00D-06 EigRej= 7.79D-07 NBFU= 333 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= 346 346 346 346 346 MxSgAt= 22 MxSgA2= 22. 1 open 1 1 1 -463.066608970125 -463.066608970 1 1.0448 4.611263510356e+02 -2.289057393350e+03 7.571890504350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12079346084 LenY= 12079225927 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. 1.0448 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 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. 6781 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3153001425. 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= 55945 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.47D-14 1.45D-09 XBig12= 2.46D+02 5.37D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.47D-14 1.45D-09 XBig12= 2.51D+01 6.47D-01. 66 vectors produced by pass 2 Test12= 3.47D-14 1.45D-09 XBig12= 7.99D-01 2.25D-01. 66 vectors produced by pass 3 Test12= 3.47D-14 1.45D-09 XBig12= 1.06D-02 1.77D-02. 66 vectors produced by pass 4 Test12= 3.47D-14 1.45D-09 XBig12= 1.03D-04 1.23D-03. 66 vectors produced by pass 5 Test12= 3.47D-14 1.45D-09 XBig12= 1.30D-06 1.26D-04. 66 vectors produced by pass 6 Test12= 3.47D-14 1.45D-09 XBig12= 1.01D-08 1.11D-05. 41 vectors produced by pass 7 Test12= 3.47D-14 1.45D-09 XBig12= 7.39D-11 7.03D-07. 6 vectors produced by pass 8 Test12= 3.47D-14 1.45D-09 XBig12= 4.47D-13 5.29D-08. 3 vectors produced by pass 9 Test12= 3.47D-14 1.45D-09 XBig12= 3.24D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 512 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.416 9.807 204.930 0.155 -0.076 126.724 158.423 -3.495 210.395 0.266 -0.206 135.717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C H H H C C C C H C H C H H H H H 13 13 13 13 13 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 0.44206 0.01280 0.04749 -0.08008 0.04687 0.01400 0.01103 0.00244 0.01070 0.03462 -0.05258 -0.05261 0.04304 0.00639 0.04303 0.00639 -0.07909 -0.00187 -0.00187 0.00922 -0.02631 0.00238 248.47971 7.19703 26.69261 -45.01442 26.34740 7.86866 24.65136 5.44939 23.90347 19.46251 -29.55716 -29.57142 24.19312 14.27649 24.18726 14.27734 -44.45429 -4.17991 -4.17901 20.60314 -58.80583 5.31677 88.66374 2.56808 9.52459 -16.06227 9.40141 2.80773 8.79622 1.94448 8.52935 6.94471 -10.54673 -10.55182 8.63271 5.09420 8.63062 5.09451 -15.86240 -1.49150 -1.49117 7.35171 -20.98338 1.89716 82.88391 2.40067 8.90370 -15.01520 8.78855 2.62470 8.22281 1.81772 7.97334 6.49199 -9.85921 -9.86397 8.06996 4.76212 8.06800 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