Gaussian 16 GINC-N1921 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 22 22 124 (5D, 7F) def2SVP 36 36 36 36 36 36 C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 72.0642 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.6281,-.8217,-.838;.4585,.2866,-.7826;1.5015,-.0385,.2531;.185,.3782,.8528;-.8806,-.7373,.6732;-.0693,1.5185,-.0967;-.231,-1.7698,-1.1943;-1.4687,-.5425,-1.4694;2.3066,.6805,.3475;1.8108,-1.0714,.3627;-1.8753,-.4069,.9641;-.6371,-1.6337,1.2394;.624,2.3481,-.0272;-1.0961,1.8098,-.2847; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940563.1.pod_smp.q/Gau-1729.inp" -scrdir="/work/2940563.1.pod_smp.q/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 2 5 7 8 3 4 6 4 9 10 5 6 11 12 13 14 1.5531 1.5345 1.0878 1.0878 1.5054 1.6606 1.5055 1.5055 1.0835 1.0837 1.5531 1.5054 1.0878 1.0878 1.0835 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 7 1 1 1 3 2 2 4 4 9 2 3 3 5 1 1 1 4 4 11 2 2 4 4 13 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 5 7 8 7 8 8 3 4 6 6 9 10 9 10 10 5 5 6 6 4 11 12 11 12 12 13 14 13 14 14 92.3294 112.2246 112.2207 115.4978 115.4913 108.4086 110.8051 87.6695 110.79 96.0949 115.557 118.237 115.5574 118.2368 114.3022 87.6782 110.7973 96.0919 110.8071 92.3229 115.4993 115.496 112.2285 112.2215 108.4045 115.5623 118.2334 115.5572 118.2332 114.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 6 6 1 1 1 3 3 9 9 10 10 2 2 2 3 3 3 6 6 6 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 4 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 3 4 6 3 4 6 3 4 6 4 11 12 4 11 12 4 11 12 9 10 9 10 5 13 14 13 14 5 6 5 6 1 11 12 1 11 12 1 11 12 13 14 13 14 52.69 -0.0149 -52.7216 -66.128 -118.8329 -171.5397 171.4997 118.7948 66.0881 0.0159 116.0446 -116.0038 116.0432 -127.9281 0.0235 -116.0052 0.0235 127.9751 179.2267 38.4571 -65.785 153.4455 0.0147 -179.2178 -38.4435 65.7816 -153.4441 -179.2121 65.7843 -38.4422 -153.4458 -0.0149 -118.8325 118.7972 -52.7216 -171.5392 66.0905 52.6911 -66.1265 171.5032 -65.792 153.4414 179.2124 38.4458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 130 A 124 A 206 130 231.2871405668 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00666 0.03153 0.03168 0.03265 0.03372 0.03474 0.03476 0.03615 0.04971 0.05102 0.05725 0.05829 0.06023 0.06320 0.06704 0.08035 0.10405 0.10458 0.10534 0.14657 0.15647 0.22402 0.23379 0.25866 0.26946 0.28215 0.28259 0.28619 0.35068 0.35069 0.35071 0.35071 0.35528 0.35547 0.35579 0.40750 -3.82623051e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.92485 2.91082 2.07609 2.07609 2.83421 3.02023 2.83421 2.83420 2.06982 2.06884 2.92485 2.83421 2.07609 2.07609 2.06982 2.06884 1.58950 1.96963 1.96963 2.01968 2.01968 1.88482 1.95944 1.55209 1.95943 1.70079 2.03829 2.06149 2.03829 2.06149 1.98939 1.55209 1.95943 1.70079 1.95944 1.58950 2.01968 2.01968 1.96963 1.96963 1.88482 2.03828 2.06149 2.03829 2.06149 1.98939 0.94773 -0.00001 -0.94776 -1.12245 -2.07020 -3.01794 3.01791 2.07017 1.12242 0.00001 2.02655 -2.02653 2.02655 -2.23009 0.00001 -2.02653 0.00001 2.23012 3.10370 0.62866 -1.12339 2.68476 0.00001 -3.10369 -0.62865 1.12340 -2.68476 -3.10369 1.12339 -0.62865 -2.68476 -0.00001 -2.07020 2.07017 -0.94776 -3.01795 1.12242 0.94773 -1.12245 3.01792 -1.12338 2.68476 3.10371 0.62866 0.00005 -0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00002 0.00005 0.00004 -0.00004 -0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00050 -0.00041 -0.00041 0.00004 0.00020 0.00004 0.00004 -0.00043 -0.00035 -0.00002 0.00004 -0.00041 -0.00041 -0.00043 -0.00035 -0.00005 0.00007 0.00008 -0.00020 -0.00020 0.00025 -0.00003 0.00005 -0.00003 0.00002 0.00023 -0.00030 0.00022 -0.00030 0.00007 0.00005 -0.00003 0.00002 -0.00003 -0.00005 -0.00020 -0.00020 0.00007 0.00008 0.00025 0.00023 -0.00030 0.00022 -0.00030 0.00007 0.00000 -0.00000 -0.00001 0.00023 0.00023 0.00022 -0.00023 -0.00023 -0.00023 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00028 -0.00030 -0.00030 -0.00032 0.00000 0.00028 0.00030 0.00030 0.00032 0.00028 0.00030 0.00030 0.00032 -0.00000 0.00023 -0.00023 -0.00001 0.00022 -0.00023 -0.00000 0.00023 -0.00022 -0.00030 -0.00032 -0.00028 -0.00030 0.00015 -0.00029 0.00023 0.00023 0.00006 0.00000 0.00007 0.00007 0.00026 0.00026 0.00015 0.00007 0.00023 0.00023 0.00026 0.00026 0.00005 -0.00002 -0.00003 -0.00011 -0.00011 0.00018 0.00002 -0.00005 0.00003 -0.00005 0.00008 -0.00015 0.00009 -0.00015 0.00010 -0.00005 0.00003 -0.00005 0.00002 0.00005 -0.00011 -0.00011 -0.00002 -0.00003 0.00018 0.00009 -0.00015 0.00008 -0.00015 0.00010 0.00000 0.00002 0.00003 0.00010 0.00012 0.00013 -0.00010 -0.00009 -0.00007 -0.00002 -0.00004 0.00002 -0.00004 -0.00006 -0.00001 0.00002 -0.00000 0.00005 -0.00000 -0.00008 0.00001 -0.00006 -0.00002 -0.00002 0.00007 -0.00003 0.00006 -0.00002 -0.00003 0.00007 0.00006 0.00002 0.00012 -0.00009 0.00003 0.00013 -0.00007 0.00000 0.00010 -0.00010 0.00001 -0.00006 -0.00000 -0.00008 0.00013 0.00021 -0.00018 -0.00018 0.00011 0.00019 0.00011 0.00012 -0.00017 -0.00009 0.00013 0.00011 -0.00018 -0.00018 -0.00017 -0.00009 -0.00000 0.00005 0.00005 -0.00031 -0.00031 0.00044 -0.00000 0.00000 0.00000 -0.00002 0.00031 -0.00045 0.00031 -0.00045 0.00017 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00031 -0.00030 0.00005 0.00005 0.00043 0.00032 -0.00045 0.00031 -0.00045 0.00017 0.00000 0.00001 0.00003 0.00033 0.00034 0.00036 -0.00033 -0.00032 -0.00030 -0.00001 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00004 -0.00028 -0.00038 -0.00029 -0.00039 -0.00001 0.00025 0.00037 0.00027 0.00039 0.00026 0.00027 0.00037 0.00039 0.00001 0.00034 -0.00032 0.00003 0.00036 -0.00030 0.00000 0.00033 -0.00033 -0.00029 -0.00039 -0.00028 -0.00038 2.92498 2.91103 2.07591 2.07591 2.83432 3.02042 2.83432 2.83432 2.06966 2.06874 2.92498 2.83432 2.07591 2.07591 2.06966 2.06874 1.58950 1.96968 1.96968 2.01938 2.01938 1.88525 1.95943 1.55210 1.95944 1.70076 2.03860 2.06104 2.03860 2.06104 1.98956 1.55210 1.95944 1.70077 1.95944 1.58950 2.01938 2.01938 1.96968 1.96968 1.88525 2.03860 2.06104 2.03860 2.06104 1.98956 0.94773 0.00000 -0.94773 -1.12212 -2.06985 -3.01759 3.01759 2.06985 1.12212 -0.00000 2.02652 -2.02652 2.02652 -2.23015 0.00001 -2.02652 0.00000 2.23016 3.10342 0.62828 -1.12367 2.68437 -0.00000 -3.10343 -0.62828 1.12367 -2.68437 -3.10343 1.12366 -0.62828 -2.68437 0.00000 -2.06985 2.06985 -0.94773 -3.01759 1.12212 0.94774 -1.12212 3.01759 -1.12367 2.68437 3.10342 0.62828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000022 0.000918 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.897348e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 2 5 7 8 3 4 6 4 9 10 5 6 11 12 13 14 1.5478 1.5403 1.0986 1.0986 1.4998 1.5982 1.4998 1.4998 1.0953 1.0948 1.5478 1.4998 1.0986 1.0986 1.0953 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 7 1 1 1 3 2 2 4 4 9 2 3 3 5 1 1 1 4 4 11 2 2 4 4 13 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 5 7 8 7 8 8 3 4 6 6 9 10 9 10 10 5 5 6 6 4 11 12 11 12 12 13 14 13 14 14 91.0717 112.8513 112.8512 115.7194 115.7192 107.9921 112.2676 88.9284 112.2672 97.4479 116.7854 118.1146 116.7852 118.1146 113.9837 88.9283 112.2672 97.4481 112.2676 91.0717 115.7194 115.7192 112.8513 112.8512 107.9922 116.785 118.1147 116.7854 118.1147 113.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 6 6 1 1 1 3 3 9 9 10 10 2 2 2 3 3 3 6 6 6 3 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 4 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 3 4 6 3 4 6 3 4 6 4 11 12 4 11 12 4 11 12 9 10 9 10 5 13 14 13 14 5 6 5 6 1 11 12 1 11 12 1 11 12 13 14 13 54.3011 -0.0006 -54.3026 -64.3119 -118.6135 -172.9155 172.9138 118.6122 64.3102 0.0006 116.1128 -116.1114 116.1128 -127.775 0.0008 -116.1115 0.0007 127.7765 177.8289 36.0195 -64.3653 153.8253 0.0006 -177.8281 -36.0192 64.3658 -153.8252 -177.8283 64.3655 -36.019 -153.8252 -0.0006 -118.6135 118.6121 -54.3027 -172.9156 64.3099 54.3012 -64.3117 172.9138 -64.3649 153.8255 177.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0066746421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.6281,-.8217,-.8381;.4585,.2866,-.7826;1.5015,-.0385,.2531;.185,.3782,.8528;-.8806,-.7373,.6732;-.0693,1.5185,-.0967;-.231,-1.7698,-1.1943;-1.4687,-.5425,-1.4694;2.3066,.6805,.3475;1.8108,-1.0714,.3627;-1.8753,-.4069,.9641;-.6371,-1.6337,1.2394;.624,2.3481,-.0272;-1.0961,1.8098,-.2847; 0.000000 1.553138 0.000000 2.517830 1.505415 0.000000 2.227136 1.660618 1.505497 0.000000 1.534543 2.227285 2.517745 1.553099 0.000000 2.517629 1.505450 2.239176 1.505439 2.517847 0.000000 1.087807 2.207632 2.844978 2.996251 2.230544 3.470341 0.000000 1.087774 2.207558 3.470376 2.995873 2.230440 2.844335 1.764630 0.000000 3.503479 2.201697 1.083461 2.201775 3.503413 2.558171 3.849645 4.364568 0.000000 2.729916 2.232605 1.083737 2.232677 2.729717 3.233110 2.661000 3.793645 1.820672 0.000000 2.230554 2.996408 3.470457 2.207638 1.087798 2.845035 3.036375 2.470990 4.364706 3.793478 0.000000 2.230500 2.996044 2.844496 2.207537 1.087779 3.470407 2.471051 3.036442 3.849175 2.660296 1.764581 0.000000 3.503367 2.201793 2.558222 2.201724 3.503488 1.083466 4.364675 3.849082 2.398417 3.640514 3.849648 4.364594 0.000000 2.729491 2.232593 3.233079 2.232580 2.729833 1.083732 3.793258 2.659985 3.640455 4.143676 2.660977 3.793574 1.820684 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.1807,.0003,.7673;-.3711,.0002,.8303;-.9399,-1.1196,.0003;-.371,-.0002,-.8303;1.1809,-.0004,-.7672;-.9397,1.1196,-.0003;1.6116,-.8817,1.2361;1.6113,.883,1.2351;-2.0204,-1.1991,.0002;-.4226,-2.0719,.0006;1.6119,.8815,-1.2359;1.6115,-.8831,-1.235;-2.0203,1.1993,-.0005;-.4222,2.0718,-.0005; 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6.2179825 4.4550232 4.1068646 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.6293,-.8238,-.8411;.4485,.2835,-.7524;1.5122,-.0382,.2548;.1854,.3716,.8216;-.8828,-.7389,.6759;-.0693,1.5293,-.0972;-.2295,-1.7802,-1.2049;-1.4764,-.5442,-1.4824;2.3334,.68,.3519;1.8195,-1.0832,.3647;-1.8868,-.4068,.9736;-.6398,-1.6428,1.2511;.623,2.3753,-.0288;-1.108,1.8185,-.2869; 0.000000 1.547765 0.000000 2.530660 1.499800 0.000000 2.203953 1.598237 1.499794 0.000000 1.540341 2.203952 2.530650 1.547766 0.000000 2.530651 1.499797 2.254316 1.499798 2.530659 0.000000 1.098619 2.218832 2.863324 2.984800 2.246856 3.493654 0.000000 1.098620 2.218831 3.493660 2.984789 2.246855 2.863301 1.777515 0.000000 3.530230 2.220290 1.095303 2.220283 3.530221 2.587658 3.878725 4.402070 0.000000 2.741920 2.235048 1.094780 2.235043 2.741904 3.256692 2.673522 3.816469 1.836589 0.000000 2.246856 2.984799 3.493653 2.218833 1.098619 2.863323 3.062497 2.493861 4.402064 3.816452 0.000000 2.246855 2.984787 2.863298 2.218832 1.098620 3.493659 2.493860 3.062501 3.878699 2.673482 1.777516 0.000000 3.530220 2.220282 2.587656 2.220288 3.530230 1.095303 4.402063 3.878700 2.438113 3.680700 3.878725 4.402069 0.000000 2.741909 2.235046 3.256693 2.235047 2.741922 1.094780 3.816456 2.673489 3.680702 4.173106 2.673522 3.816471 1.836589 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.1829,0,.7702;-.3646,0,.7991;-.9479,-1.1272,0;-.3646,0,-.7991;1.1829,0,-.7702;-.9479,1.1272,0;1.6186,-.8887,1.247;1.6186,.8888,1.2469;-2.0394,-1.2191,0;-.4206,-2.0866,0;1.6186,.8887,-1.247;1.6186,-.8888,-1.2469;-2.0394,1.2191,0;-.4206,2.0866,0; 6.2179825 4.4550232 4.1068646 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 1 2.76018186e-01 -2.25116433e-05 -2.72930967e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003843864 0.004908110 0.004861985 -0.004588273 -0.000783832 0.016891255 -0.006467292 0.003019929 -0.001233253 0.001198356 -0.002720526 -0.017259192 0.005262844 0.004473743 -0.003878647 0.003118255 -0.006466694 0.000889235 0.002144481 -0.006428933 -0.002525766 -0.005696977 0.001343412 -0.004283725 0.006999238 0.004584361 0.000913060 0.002867974 -0.007460001 0.000899499 -0.006740359 0.001693491 0.002022804 0.001107748 -0.006090801 0.003773335 0.004381271 0.007175174 0.000327788 -0.007431129 0.002752567 -0.001398376 0.017259192 0.005616085 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -233.086920686916 -233.086921997958 -0.000001311042 -233.086922055915 -0.000000057957 -233.086922072657 -0.000000016742 -233.086922073475 -0.000000000817 -233.086922073538 -0.000000000064 -233.086922073543 -0.000000000005 -233.086922073542 0.000000000002 -233.086922074 8 2.303106912016e+02 -1.000728190569e+03 3.059340911527e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447238 LenY= 2147429897 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT482.900S Tue Apr 23 17:08:09 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.045496 -0.192627 -0.039272 -0.192695 0.045535 -0.039277 0.039503 0.039506 0.057640 0.049774 0.039502 0.039506 0.057640 0.049768 -0.00000 -10.31808 -10.31807 -10.31204 -10.31193 -10.30562 -10.30555 -1.04973 -0.84703 -0.78635 -0.73704 -0.65893 -0.58188 -0.57729 -0.56106 -0.48871 -0.48250 -0.46723 -0.46313 -0.45647 -0.39320 -0.38566 -0.28744 0.10300 0.13743 0.16611 0.16777 0.19253 0.19327 0.20366 0.23570 0.24442 0.25673 0.26371 0.30352 0.31500 0.33528 0.34937 0.39842 0.45560 0.48379 0.53392 0.55856 0.56294 0.58645 0.61118 0.65011 0.65051 0.70258 0.70473 0.70968 0.72530 0.72612 0.72889 0.73879 0.74684 0.76603 0.77585 0.77804 0.78785 0.79647 0.79950 0.83998 0.87262 0.89980 0.95297 0.97678 1.04035 1.07313 1.20954 1.27764 1.30001 1.39627 1.42718 1.50349 1.54476 1.57832 1.65718 1.66520 1.69562 1.71771 1.74158 1.79158 1.81062 1.83113 1.83872 1.87033 1.88300 1.89204 1.89738 1.90669 1.93281 1.96075 2.01384 2.03782 2.09107 2.10310 2.12831 2.13331 2.17152 2.24234 2.29653 2.30330 2.32432 2.43082 2.44070 2.44243 2.50144 2.58461 2.59001 2.60383 2.68743 2.72732 2.76108 2.89119 2.89748 2.92052 2.93160 2.95883 2.97747 2.99733 3.02389 3.09871 3.16797 3.16946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.032902 -0.167580 -0.067456 -0.167577 0.032901 -0.067456 0.043649 0.043650 0.061233 0.053602 0.043649 0.043650 0.061232 0.053602 -0.00000 2.83502249e-01 1.85515733e-07 -3.53433545e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7206 0.0000 -0.0000 0.7206 -35.5031 -34.1699 -41.2274 -0.0000 0.0000 -0.0001 1.4637 2.7969 -4.2606 -0.0000 0.0000 -0.0001 -3.5053 0.0000 -0.0000 1.2853 -0.0000 0.0000 5.4631 0.0000 -0.0000 0.0001 -263.7985 -168.6045 -157.1347 0.0000 -0.0000 -0.0000 -0.0003 0.0000 -0.0003 -71.7848 -72.4554 -55.6831 -0.0001 -0.0000 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -233.0869221 4.497E-9 6.085E-5 1.4607514,1.5545242,-3.0152756,-0.4449085,0.7983276,-0.3385887 C01 [X(C6H8)] -0.1965774 -0.2031491 -0.0214779 -0.000041208 -0.000073464 -0.000137165 -0.000018187 -0.000035045 -0.000073787 0.000151927 0.000090044 0.000019366 -0.000042863 -0.000027782 0.000067966 -0.000085610 -0.000057503 0.000123362 0.000086135 0.000155584 0.000005370 -0.000002199 0.000026973 0.000055719 0.000014672 0.000010969 0.000059560 -0.000013353 -0.000041074 -0.000000438 -0.000058940 -0.000000400 -0.000009808 0.000032771 0.000004518 -0.000052334 0.000016501 0.000021347 -0.000056059 -0.000040441 -0.000014362 -0.000005231 0.000000795 -0.000059806 0.000003479 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.6293,-.8238,-.8411;.4485,.2835,-.7524;1.5122,-.0382,.2548;.1854,.3716,.8216;-.8828,-.7389,.6759;-.0693,1.5293,-.0972;-.2295,-1.7802,-1.2049;-1.4764,-.5442,-1.4824;2.3334,.68,.3519;1.8195,-1.0832,.3647;-1.8868,-.4068,.9736;-.6398,-1.6428,1.2511;.623,2.3753,-.0288;-1.108,1.8185,-.2869; Gaussian 16 GINC-N1921 HUILINGS TitleCard Required ES64L-G16RevA.03 36 C1[X(C6H8)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.6293,-.8238,-.8411;.4485,.2835,-.7524;1.5122,-.0382,.2548;.1854,.3716,.8216;-.8828,-.7389,.6759;-.0693,1.5293,-.0972;-.2295,-1.7802,-1.2049;-1.4764,-.5442,-1.4824;2.3334,.68,.3519;1.8195,-1.0832,.3647;-1.8868,-.4068,.9736;-.6398,-1.6428,1.2511;.623,2.3753,-.0288;-1.108,1.8185,-.2869; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 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 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940563.1.pod_smp.q/Gau-1730.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 2 5 7 8 3 4 6 4 9 10 5 6 11 12 13 14 1.5478 1.5403 1.0986 1.0986 1.4998 1.5982 1.4998 1.4998 1.0953 1.0948 1.5478 1.4998 1.0986 1.0986 1.0953 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 5 5 7 1 1 1 3 2 2 4 4 9 2 3 3 5 1 1 1 4 4 11 2 2 4 4 13 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 5 7 8 7 8 8 3 4 6 6 9 10 9 10 10 5 5 6 6 4 11 12 11 12 12 13 14 13 14 14 91.0717 112.8513 112.8512 115.7194 115.7192 107.9921 112.2676 88.9284 112.2672 97.4479 116.7854 118.1146 116.7852 118.1146 113.9837 88.9283 112.2672 97.4481 112.2676 91.0717 115.7194 115.7192 112.8513 112.8512 107.9922 116.785 118.1147 116.7854 118.1147 113.9837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 6 6 1 1 1 3 3 9 9 10 10 2 2 2 3 3 3 6 6 6 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 4 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 3 4 6 3 4 6 3 4 6 4 11 12 4 11 12 4 11 12 9 10 9 10 5 13 14 13 14 5 6 5 6 1 11 12 1 11 12 1 11 12 13 14 13 14 54.3011 -0.0006 -54.3026 -64.3119 -118.6135 -172.9155 172.9138 118.6122 64.3102 0.0006 116.1128 -116.1114 116.1128 -127.775 0.0008 -116.1115 0.0007 127.7765 177.8289 36.0195 -64.3653 153.8253 0.0006 -177.8281 -36.0192 64.3658 -153.8252 -177.8283 64.3655 -36.019 -153.8252 -0.0006 -118.6135 118.6121 -54.3027 -172.9156 64.3099 54.3012 -64.3117 172.9138 -64.3649 153.8255 177.8292 36.0196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00358 0.01927 0.02716 0.02848 0.03216 0.03220 0.03554 0.03633 0.04039 0.04222 0.04347 0.04731 0.04906 0.05219 0.05263 0.05959 0.07068 0.07156 0.07366 0.12073 0.16007 0.16510 0.17885 0.22515 0.25306 0.28291 0.28792 0.30133 0.34325 0.34514 0.34664 0.34745 0.35398 0.35436 0.35870 0.36021 Angle between quadratic step and forces= 47.46 degrees. 1 2 0.00033243 0.00000012 0.00000014 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.92485 2.91082 2.07609 2.07609 2.83421 3.02023 2.83421 2.83420 2.06982 2.06884 2.92485 2.83421 2.07609 2.07609 2.06982 2.06884 1.58950 1.96963 1.96963 2.01968 2.01968 1.88482 1.95944 1.55209 1.95943 1.70079 2.03829 2.06149 2.03829 2.06149 1.98939 1.55209 1.95943 1.70079 1.95944 1.58950 2.01968 2.01968 1.96963 1.96963 1.88482 2.03828 2.06149 2.03829 2.06149 1.98939 0.94773 -0.00001 -0.94776 -1.12245 -2.07020 -3.01794 3.01791 2.07017 1.12242 0.00001 2.02655 -2.02653 2.02655 -2.23009 0.00001 -2.02653 0.00001 2.23012 3.10370 0.62866 -1.12339 2.68476 0.00001 -3.10369 -0.62865 1.12340 -2.68476 -3.10369 1.12339 -0.62865 -2.68476 -0.00001 -2.07020 2.07017 -0.94776 -3.01795 1.12242 0.94773 -1.12245 3.01792 -1.12338 2.68476 3.10371 0.62866 0.00005 -0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00002 0.00005 0.00004 -0.00004 -0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00019 -0.00014 -0.00015 0.00015 0.00016 0.00015 0.00016 -0.00013 -0.00003 0.00016 0.00015 -0.00014 -0.00015 -0.00013 -0.00003 -0.00001 0.00002 0.00002 -0.00034 -0.00033 0.00054 -0.00003 0.00001 -0.00002 0.00005 0.00045 -0.00063 0.00045 -0.00063 0.00023 0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00034 -0.00033 0.00002 0.00002 0.00054 0.00046 -0.00063 0.00045 -0.00063 0.00023 0.00003 0.00001 -0.00000 0.00040 0.00038 0.00037 -0.00034 -0.00036 -0.00037 -0.00001 -0.00008 0.00006 -0.00008 -0.00015 -0.00001 0.00006 -0.00001 0.00013 -0.00041 -0.00058 -0.00042 -0.00059 -0.00001 0.00040 0.00057 0.00041 0.00059 0.00040 0.00042 0.00057 0.00059 0.00001 0.00038 -0.00036 0.00000 0.00037 -0.00037 0.00003 0.00040 -0.00034 -0.00043 -0.00059 -0.00042 -0.00058 0.00016 0.00019 -0.00014 -0.00015 0.00015 0.00016 0.00015 0.00016 -0.00013 -0.00003 0.00016 0.00015 -0.00014 -0.00015 -0.00013 -0.00003 -0.00001 0.00002 0.00002 -0.00034 -0.00033 0.00054 -0.00003 0.00001 -0.00002 0.00005 0.00045 -0.00063 0.00045 -0.00063 0.00023 0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00034 -0.00033 0.00002 0.00002 0.00054 0.00046 -0.00063 0.00045 -0.00063 0.00023 0.00003 0.00001 -0.00000 0.00040 0.00038 0.00037 -0.00034 -0.00036 -0.00037 -0.00001 -0.00008 0.00006 -0.00008 -0.00015 -0.00001 0.00006 -0.00001 0.00013 -0.00041 -0.00058 -0.00042 -0.00059 -0.00001 0.00040 0.00057 0.00041 0.00059 0.00040 0.00042 0.00057 0.00059 0.00001 0.00038 -0.00036 0.00000 0.00037 -0.00037 0.00003 0.00040 -0.00034 -0.00043 -0.00059 -0.00042 -0.00058 2.92501 2.91102 2.07595 2.07595 2.83436 3.02039 2.83436 2.83436 2.06969 2.06881 2.92501 2.83436 2.07595 2.07595 2.06969 2.06881 1.58949 1.96964 1.96964 2.01935 2.01935 1.88536 1.95941 1.55210 1.95941 1.70083 2.03874 2.06086 2.03874 2.06086 1.98962 1.55210 1.95941 1.70083 1.95941 1.58949 2.01935 2.01935 1.96964 1.96964 1.88536 2.03874 2.06086 2.03874 2.06086 1.98962 0.94776 -0.00000 -0.94776 -1.12205 -2.06981 -3.01757 3.01757 2.06981 1.12205 0.00000 2.02647 -2.02647 2.02647 -2.23025 0.00000 -2.02647 0.00000 2.23025 3.10329 0.62808 -1.12381 2.68417 0.00000 -3.10329 -0.62808 1.12381 -2.68417 -3.10329 1.12381 -0.62808 -2.68417 -0.00000 -2.06981 2.06981 -0.94776 -3.01757 1.12205 0.94776 -1.12205 3.01757 -1.12381 2.68417 3.10329 0.62808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000022 0.001350 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.234224e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 2 5 7 8 3 4 6 4 9 10 5 6 11 12 13 14 1.5478 1.5403 1.0986 1.0986 1.4998 1.5982 1.4998 1.4998 1.0953 1.0948 1.5478 1.4998 1.0986 1.0986 1.0953 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 7 1 1 1 3 2 2 4 4 9 2 3 3 5 1 1 1 4 4 11 2 2 4 4 13 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 5 7 8 7 8 8 3 4 6 6 9 10 9 10 10 5 5 6 6 4 11 12 11 12 12 13 14 13 14 14 91.0717 112.8513 112.8512 115.7194 115.7192 107.9921 112.2676 88.9284 112.2672 97.4479 116.7854 118.1146 116.7852 118.1146 113.9837 88.9283 112.2672 97.4481 112.2676 91.0717 115.7194 115.7192 112.8513 112.8512 107.9922 116.785 118.1147 116.7854 118.1147 113.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 6 6 1 1 1 3 3 9 9 10 10 2 2 2 3 3 3 6 6 6 3 3 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 3 3 3 3 4 6 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 3 4 6 3 4 6 3 4 6 4 11 12 4 11 12 4 11 12 9 10 9 10 5 13 14 13 14 5 6 5 6 1 11 12 1 11 12 1 11 12 13 14 13 54.3011 -0.0006 -54.3026 -64.3119 -118.6135 -172.9155 172.9138 118.6122 64.3102 0.0006 116.1128 -116.1114 116.1128 -127.775 0.0008 -116.1115 0.0007 127.7765 177.8289 36.0195 -64.3653 153.8253 0.0006 -177.8281 -36.0192 64.3658 -153.8252 -177.8283 64.3655 -36.019 -153.8252 -0.0006 -118.6135 118.6121 -54.3027 -172.9156 64.3099 54.3012 -64.3117 172.9138 -64.3649 153.8255 177.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 130 A 124 A 124 206 130 22 22 231.4031617406 14 14 14 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0066755998 0.000000 1.547765 0.000000 2.530660 1.499800 0.000000 2.203953 1.598237 1.499794 0.000000 1.540341 2.203952 2.530650 1.547766 0.000000 2.530651 1.499797 2.254316 1.499798 2.530659 0.000000 1.098619 2.218832 2.863324 2.984800 2.246856 3.493654 0.000000 1.098620 2.218831 3.493660 2.984789 2.246855 2.863301 1.777515 0.000000 3.530230 2.220290 1.095303 2.220283 3.530221 2.587658 3.878725 4.402070 0.000000 2.741920 2.235048 1.094780 2.235043 2.741904 3.256692 2.673522 3.816469 1.836589 0.000000 2.246856 2.984799 3.493653 2.218833 1.098619 2.863323 3.062497 2.493861 4.402064 3.816452 0.000000 2.246855 2.984787 2.863298 2.218832 1.098620 3.493659 2.493860 3.062501 3.878699 2.673482 1.777516 0.000000 3.530220 2.220282 2.587656 2.220288 3.530230 1.095303 4.402063 3.878700 2.438113 3.680700 3.878725 4.402069 0.000000 2.741909 2.235046 3.256693 2.235047 2.741922 1.094780 3.816456 2.673489 3.680702 4.173106 2.673522 3.816471 1.836589 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.1829,0,.7702;-.3646,0,.7991;-.9479,-1.1272,0;-.3646,0,-.7991;1.1829,0,-.7702;-.9479,1.1272,0;1.6186,-.8887,1.247;1.6186,.8888,1.2469;-2.0394,-1.2191,0;-.4206,-2.0866,0;1.6186,.8887,-1.247;1.6186,-.8888,-1.2469;-2.0394,1.2191,0;-.4206,2.0866,0; 6.2179825 4.4550232 4.1068646 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -233.086922073539 -233.086922074 1 2.303106913161e+02 -1.000728190649e+03 3.059340911189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447238 LenY= 2147429897 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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. 4131 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=67694581. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.99D-15 2.22D-09 XBig12= 3.02D+01 3.56D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.99D-15 2.22D-09 XBig12= 7.72D+00 6.87D-01. 42 vectors produced by pass 2 Test12= 4.99D-15 2.22D-09 XBig12= 1.39D-01 1.59D-01. 42 vectors produced by pass 3 Test12= 4.99D-15 2.22D-09 XBig12= 1.18D-03 1.56D-02. 42 vectors produced by pass 4 Test12= 4.99D-15 2.22D-09 XBig12= 7.16D-06 5.80D-04. 42 vectors produced by pass 5 Test12= 4.99D-15 2.22D-09 XBig12= 3.93D-08 3.33D-05. 27 vectors produced by pass 6 Test12= 4.99D-15 2.22D-09 XBig12= 1.68D-10 2.53D-06. 3 vectors produced by pass 7 Test12= 4.99D-15 2.22D-09 XBig12= 7.22D-13 1.52D-07. 3 vectors produced by pass 8 Test12= 4.99D-15 2.22D-09 XBig12= 3.09D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 285 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 58.906 -0.000 57.440 0.000 -0.000 53.080 60.836 -0.000 63.375 0.000 0.000 72.087 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT467.800S Tue Apr 23 17:09:09 2024 -10.31808 -10.31807 -10.31204 -10.31193 -10.30562 -10.30555 -1.04973 -0.84703 -0.78635 -0.73704 -0.65893 -0.58188 -0.57729 -0.56106 -0.48871 -0.48250 -0.46723 -0.46313 -0.45647 -0.39320 -0.38566 -0.28744 0.10300 0.13743 0.16611 0.16777 0.19253 0.19327 0.20366 0.23570 0.24442 0.25673 0.26371 0.30352 0.31500 0.33528 0.34937 0.39842 0.45560 0.48379 0.53392 0.55856 0.56294 0.58645 0.61118 0.65011 0.65051 0.70258 0.70473 0.70968 0.72530 0.72612 0.72889 0.73879 0.74684 0.76603 0.77585 0.77804 0.78785 0.79647 0.79950 0.83998 0.87262 0.89980 0.95297 0.97678 1.04035 1.07313 1.20954 1.27764 1.30001 1.39627 1.42718 1.50349 1.54476 1.57832 1.65718 1.66520 1.69562 1.71771 1.74158 1.79158 1.81062 1.83113 1.83872 1.87033 1.88300 1.89204 1.89738 1.90669 1.93281 1.96075 2.01384 2.03782 2.09107 2.10310 2.12831 2.13331 2.17152 2.24234 2.29653 2.30330 2.32432 2.43082 2.44070 2.44243 2.50144 2.58461 2.59001 2.60383 2.68743 2.72732 2.76108 2.89119 2.89748 2.92052 2.93160 2.95883 2.97747 2.99733 3.02389 3.09871 3.16797 3.16946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H 0.032902 -0.167580 -0.067457 -0.167577 0.032901 -0.067456 0.043649 0.043650 0.061233 0.053602 0.043649 0.043650 0.061232 0.053602 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C 0.120201 -0.167580 0.047378 -0.167577 0.120200 0.047378 0.00000 2.83502256e-01 1.85650217e-07 -4.52222208e-06 5.89055061e+01 -4.94469886e-07 5.74397230e+01 9.48234879e-06 -3.51916140e-06 5.30802858e+01 -17.9483 -16.3056 0.0003 0.0008 0.0009 14.2617 258.3991 425.2005 484.4634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 258.3986 425.2004 484.4634 576.4135 669.8722 759.0682 765.3167 828.0482 914.8685 921.0658 939.3520 968.0435 1009.7660 1088.4025 1090.1422 1104.2854 1121.5710 1155.5929 1230.9883 1243.9123 1271.8905 1295.5908 1307.4843 1334.4971 1456.9627 1469.2424 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