Gaussian 16 GINC-N1835 HUILINGS Title Card Required ES64L-G16RevA.03 6-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 8 8 9 9 58 (5D, 7F) def2SVP 4 4 D3[C3(C.C),X(H6)] D3[C3(C.C),X(H6)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 24.0214 0 1 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2058196.1.pod_smp.q/Gau-22842.inp" -scrdir="/work/2058196.1.pod_smp.q/" nproc=8 mem=16GB chk=ethane.chk #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 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 1 1 1 -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 1 1 1 1 5 5 5 2 3 4 5 6 7 8 1.1009 1.1009 1.1009 1.5237 1.1009 1.1009 1.1009 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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 1 1 1 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 107.4173 107.4173 111.4544 107.4173 111.4544 111.4544 111.4544 111.4544 111.4544 107.4173 107.4173 107.4173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 8 60.0006 -179.9995 -59.9994 -59.9994 60.0005 -179.9995 -179.9994 -59.9994 60.0006 estimate D2E/DX2|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 30 30 A B 29 29 A B 92 60 42.0873877571 2 4.00e+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 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 1529 LenC2= 466 LenP2D= 1445. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 58 RedAO= T EigKep= 4.47D-03 NBF= 29 29 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 29 29 Berny optimization. local minimum Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00452 0.05498 0.05498 0.05498 0.05498 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.30011 0.33587 0.33587 0.33587 0.33587 0.33587 0.33587 Linear search 1 2 0.00016560 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.08033 2.08033 2.08033 2.87941 2.08033 2.08033 2.08033 1.87478 1.87478 1.94525 1.87478 1.94525 1.94525 1.94525 1.94525 1.94525 1.87478 1.87478 1.87478 1.04721 -3.14158 -1.04719 -1.04719 1.04721 -3.14158 -3.14158 -1.04719 1.04721 -0.00007 -0.00007 -0.00007 -0.00013 -0.00007 -0.00007 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00022 -0.00022 -0.00042 -0.00022 -0.00022 -0.00022 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00022 -0.00022 -0.00022 -0.00042 -0.00022 -0.00022 -0.00022 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.08011 2.08011 2.08011 2.87898 2.08011 2.08011 2.08011 1.87476 1.87476 1.94527 1.87476 1.94527 1.94527 1.94527 1.94527 1.94527 1.87476 1.87476 1.87476 1.04720 -3.14159 -1.04720 -1.04720 1.04720 -3.14159 -3.14159 -1.04720 1.04720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000042 0.000250 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.757993e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 5 5 5 2 3 4 5 6 7 8 1.1009 1.1009 1.1009 1.5237 1.1009 1.1009 1.1009 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 1 1 1 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 107.4172 107.4172 111.4544 107.4172 111.4544 111.4544 111.4544 111.4544 111.4544 107.4172 107.4172 107.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 60.0006 -179.9994 -59.9994 -59.9994 60.0006 -179.9994 -179.9994 -59.9994 -DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0018646530 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; 0.000000 1.100863 0.000000 1.100864 1.774630 0.000000 1.100863 1.774629 1.774630 0.000000 1.523716 2.181895 2.181896 2.181895 0.000000 2.181895 2.544431 2.544425 3.102165 1.100863 0.000000 2.181896 3.102165 2.544432 2.544425 1.100864 1.774630 0.000000 2.181895 2.544424 3.102165 2.544431 1.100863 1.774629 1.774630 0.000000 C2H6 D3 6 C2 2 C2 2 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; 79.6135158 19.9719825 19.9719825 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; 0.000000 1.100863 0.000000 1.100863 1.774629 0.000000 1.100863 1.774629 1.774629 0.000000 1.523716 2.181895 2.181895 2.181895 0.000000 2.181895 2.544431 2.544424 3.102164 1.100863 0.000000 2.181895 3.102164 2.544431 2.544424 1.100863 1.774629 0.000000 2.181895 2.544424 3.102164 2.544431 1.100863 1.774629 1.774629 0.000000 C2H6 D3 6 C2 2 C2 2 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; 79.6135158 19.9719825 19.9719825 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= 60 60 60 60 60 MxSgAt= 8 MxSgA2= 8. 1 = 1.22D-01 ExpMax= 1.24D+03 ExpMxC= 1.86D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A2)|(A1)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E) Closed 1 0 1 -79.7240937952303 -79.7380164196952 -0.013922624465 -79.7444654290506 -0.006449009355 -79.7457048746963 -0.001239445646 -79.7457106821378 -0.000005807442 -79.7457108355287 -0.000000153391 -79.7456988812859 0.000011954243 -79.7456988966864 -0.000000015400 -79.7456988971305 -0.000000000444 -79.7456988974288 -0.000000000298 -79.7456988974313 -0.000000000003 -79.7456988974 11 7.860821916568e+01 -2.675034936372e+02 6.706405247002e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146738054 LenY= 2146734013 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT62.200S Wed Mar 6 17:24:22 2024 -10.28676 -10.28671 -0.84201 -0.69965 -0.51788 -0.51788 -0.45168 -0.42083 -0.42083 0.14735 0.19423 0.20682 0.20682 0.24061 0.24061 0.31660 0.50087 0.50087 0.51527 0.61098 0.61098 0.70998 0.73435 0.76913 0.76913 0.77717 0.78918 0.78918 0.85463 1.05924 1.18641 1.18641 1.44907 1.44907 1.62846 1.63320 1.81888 1.86516 1.86516 1.87506 1.87506 1.91103 1.91103 1.94980 2.12342 2.12342 2.32226 2.45135 2.45135 2.52617 2.63876 2.63876 2.72373 2.92028 3.03332 3.03332 3.10063 3.10063 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H C H H H -0.116874 0.038958 0.038958 0.038958 -0.116874 0.038958 0.038958 0.038958 -0.00000 1-A1. -7.77156117e-16 2.22044605e-16 -4.44089210e-16 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -14.7281 -14.7281 -15.3113 -0.0000 0.0000 0.0000 0.1944 0.1944 -0.3888 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -28.9198 -28.9198 -92.9364 -0.0000 -1.2537 -0.0000 -0.0000 0.0000 -0.0000 -9.6399 -19.2064 -19.2064 0.0000 1.2537 -0.0000 (A1)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E) 0 1-A1 -79.7456989 7.417E-9 4.075E-5 0.1445342,0.1445342,-0.2890683,0.,0.,0. D03 [C3(C1.C1),X(H6)] 0. 0. 0. -0.000000000 -0.000000000 -0.000054885 -0.000035523 -0.000061634 -0.000024012 -0.000035615 0.000061581 -0.000024012 0.000071138 0.000000053 -0.000024012 -0.000000000 -0.000000000 0.000054885 -0.000071138 0.000000053 0.000024012 0.000035615 0.000061581 0.000024012 0.000035523 -0.000061634 0.000024012 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; Gaussian 16 GINC-N1835 HUILINGS TitleCard Required ES64L-G16RevA.03 4 D3[C3(C.C),X(H6)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 12 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "ethane.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 5 5 5 2 3 4 5 6 7 8 1.1009 1.1009 1.1009 1.5237 1.1009 1.1009 1.1009 calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 1 1 1 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 107.4172 107.4172 111.4544 107.4172 111.4544 111.4544 111.4544 111.4544 111.4544 107.4172 107.4172 107.4172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 8 60.0006 -179.9994 -59.9994 -59.9994 60.0006 -179.9994 -179.9994 -59.9994 60.0006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00243 0.04450 0.04450 0.04601 0.04601 0.12166 0.12170 0.12401 0.12402 0.17556 0.17557 0.31813 0.34198 0.34198 0.34390 0.34390 0.34605 0.34761 Angle between quadratic step and forces= 16.01 degrees. 1 2 0.00015042 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.08033 2.08033 2.08033 2.87941 2.08033 2.08033 2.08033 1.87478 1.87478 1.94525 1.87478 1.94525 1.94525 1.94525 1.94525 1.94525 1.87478 1.87478 1.87478 1.04721 -3.14158 -1.04719 -1.04719 1.04721 -3.14158 -3.14158 -1.04719 1.04721 -0.00007 -0.00007 -0.00007 -0.00013 -0.00007 -0.00007 -0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00021 -0.00021 -0.00044 -0.00021 -0.00021 -0.00021 -0.00006 -0.00006 0.00006 -0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00021 -0.00021 -0.00021 -0.00044 -0.00021 -0.00021 -0.00021 -0.00006 -0.00006 0.00006 -0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.08012 2.08012 2.08012 2.87897 2.08012 2.08012 2.08012 1.87472 1.87472 1.94531 1.87472 1.94531 1.94531 1.94531 1.94531 1.94531 1.87472 1.87472 1.87472 1.04719 3.14159 -1.04720 -1.04720 1.04719 3.14159 3.14159 -1.04720 1.04719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000042 0.000240 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.612443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 1 1 5 5 5 2 3 4 5 6 7 8 1.1009 1.1009 1.1009 1.5237 1.1009 1.1009 1.1009 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 1 1 1 5 5 5 5 5 5 3 4 5 4 5 5 6 7 8 7 8 8 107.4172 107.4172 111.4544 107.4172 111.4544 111.4544 111.4544 111.4544 111.4544 107.4172 107.4172 107.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 4 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 7 8 6 7 8 6 7 60.0006 180.0006 -59.9994 -59.9994 60.0006 180.0006 180.0006 -59.9994 -DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 A B 29 29 A B 58 92 60 9 9 42.0873877571 8 8 2 4.00e+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 -0.0018646530 0.000000 1.100863 0.000000 1.100863 1.774629 0.000000 1.100863 1.774629 1.774629 0.000000 1.523716 2.181895 2.181895 2.181895 0.000000 2.181895 2.544431 2.544424 3.102164 1.100863 0.000000 2.181895 3.102164 2.544431 2.544424 1.100863 1.774629 0.000000 2.181895 2.544424 3.102164 2.544431 1.100863 1.774629 1.774629 0.000000 C2H6 D3 6 C2 2 C2 2 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; 79.6135158 19.9719825 19.9719825 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 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 1529 LenC2= 466 LenP2D= 1445. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 58 RedAO= T EigKep= 4.47D-03 NBF= 29 29 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 29 29 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= 60 60 60 60 60 MxSgAt= 8 MxSgA2= 8. 1 (A1)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E) Closed 1 1 1 -79.7456988974309 -79.7456988974 1 7.860821916149e+01 -2.675034941025e+02 6.706405293955e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2146738054 LenY= 2146734013 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. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 2371 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=9984099. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.90D-15 1.11D-08 XBig12= 7.50D+00 1.49D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.90D-15 1.11D-08 XBig12= 3.66D-01 2.27D-01. 9 vectors produced by pass 2 Test12= 4.90D-15 1.11D-08 XBig12= 5.62D-03 2.60D-02. 9 vectors produced by pass 3 Test12= 4.90D-15 1.11D-08 XBig12= 7.58D-05 2.27D-03. 9 vectors produced by pass 4 Test12= 4.90D-15 1.11D-08 XBig12= 5.22D-07 1.46D-04. 9 vectors produced by pass 5 Test12= 4.90D-15 1.11D-08 XBig12= 3.14D-09 1.80D-05. 7 vectors produced by pass 6 Test12= 4.90D-15 1.11D-08 XBig12= 1.74D-11 1.29D-06. 3 vectors produced by pass 7 Test12= 4.90D-15 1.11D-08 XBig12= 1.09D-13 6.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 64 with 9 vectors. FullF1: Do perturbations 1 to 9. Isotropic polarizability for W= 0.000000 23.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 23.177 -0.000 23.174 -0.001 0.000 25.366 23.366 0.000 23.366 -0.000 -0.000 23.192 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT62.700S Wed Mar 6 17:24:33 2024 -10.28676 -10.28671 -0.84201 -0.69965 -0.51788 -0.51788 -0.45168 -0.42083 -0.42083 0.14735 0.19423 0.20682 0.20682 0.24061 0.24061 0.31660 0.50087 0.50087 0.51527 0.61098 0.61098 0.70998 0.73435 0.76913 0.76913 0.77717 0.78918 0.78918 0.85463 1.05924 1.18641 1.18641 1.44907 1.44907 1.62846 1.63320 1.81888 1.86516 1.86516 1.87506 1.87506 1.91103 1.91103 1.94980 2.12342 2.12342 2.32226 2.45135 2.45135 2.52617 2.63876 2.63876 2.72373 2.92028 3.03332 3.03332 3.10063 3.10063 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 C H H H C H H H -0.116874 0.038958 0.038958 0.038958 -0.116874 0.038958 0.038958 0.038958 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 C C 0.000000 0.000000 0.00004 1-A1. -1.02667176e-15 1.16443298e-16 -4.44089210e-16 2.31771965e+01 -7.24136415e-10 2.31741547e+01 -9.38311468e-04 1.24652366e-08 2.53659610e+01 -0.5203 -0.5067 -0.0880 20.8624 22.4856 42.1509 320.6285 829.1154 829.1313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A1|E|E|A1|E|E|A2|A1|?A|?A|?A|?A|A2|A1|E|E|E|E 320.6284 829.1154 829.1313 1029.4220 1211.7637 1211.7646 1389.8929 1429.8226 1486.4951 1486.4973 1486.6138 1486.6225 3050.7999 3053.8946 3134.8259 3134.8331 3153.9548 3153.9593 1.0078 1.0585 1.0585 2.8830 1.4757 1.4757 1.1971 1.3168 1.0180 1.0178 1.0574 1.0577 1.0350 1.0400 1.1038 1.1038 1.1041 1.1041 0.0610 0.4287 0.4287 1.8000 1.2767 1.2767 1.3625 1.5861 1.3254 1.3251 1.3769 1.3773 5.6756 5.7147 6.3910 6.3911 6.4712 6.4712 0.0000 5.6189 5.6176 0.0000 0.0000 0.0000 0.6632 0.0000 0.5624 0.5049 9.6758 9.7872 53.2026 0.0000 0.0000 0.0000 48.5097 48.4905 0.00 0.00 -0.00 0.35 -0.20 0.00 -0.35 -0.20 0.00 0.00 0.41 0.00 -0.00 0.00 0.00 -0.00 0.41 -0.00 0.35 -0.20 -0.00 -0.35 -0.20 -0.00 -0.00 0.05 0.00 0.03 -0.17 0.44 -0.03 -0.17 -0.44 -0.00 -0.23 -0.00 0.00 0.05 -0.00 0.00 -0.23 0.00 0.03 -0.17 0.44 -0.03 -0.17 -0.44 -0.05 -0.00 -0.00 0.21 -0.03 -0.25 0.21 0.03 -0.25 0.15 0.00 0.51 -0.05 0.00 -0.00 0.15 -0.00 0.51 0.21 -0.03 -0.25 0.21 0.03 -0.25 0.00 0.00 0.29 -0.01 -0.02 0.37 -0.01 0.02 0.37 0.02 -0.00 0.37 -0.00 0.00 -0.29 -0.02 -0.00 -0.37 0.01 0.02 -0.37 0.01 -0.02 -0.37 -0.00 0.15 -0.00 0.10 -0.11 0.43 -0.09 -0.11 -0.43 -0.00 -0.27 -0.00 -0.00 -0.15 -0.00 -0.00 0.27 -0.00 -0.09 0.11 -0.43 0.10 0.11 0.43 0.15 0.00 -0.00 -0.22 0.10 0.25 -0.22 -0.10 0.25 -0.05 -0.00 -0.49 -0.15 0.00 0.00 0.05 -0.00 0.49 0.22 -0.10 -0.25 0.22 0.10 -0.25 -0.00 -0.00 -0.09 -0.08 -0.15 0.37 -0.08 0.15 0.37 0.17 0.00 0.37 -0.00 0.00 -0.09 0.17 -0.00 0.37 -0.08 -0.15 0.37 -0.08 0.15 0.37 0.00 0.00 0.12 0.09 0.16 -0.36 0.09 -0.16 -0.36 -0.18 0.00 -0.36 -0.00 0.00 -0.12 0.18 0.00 0.36 -0.09 -0.16 0.36 -0.09 0.16 0.36 -0.02 0.01 -0.00 0.39 -0.26 0.10 0.26 0.25 0.19 -0.12 -0.12 -0.29 0.02 0.01 0.00 0.12 -0.12 0.29 -0.26 0.25 -0.19 -0.39 -0.26 -0.10 -0.01 -0.02 0.00 -0.18 -0.03 0.28 0.33 0.09 -0.23 -0.03 0.47 -0.05 -0.01 0.02 0.00 -0.03 -0.47 -0.05 0.33 -0.09 -0.23 -0.18 0.03 0.28 -0.00 -0.05 -0.00 -0.19 -0.03 0.23 0.35 0.09 -0.16 -0.03 0.50 -0.07 0.00 -0.05 0.00 0.03 0.50 0.07 -0.35 0.09 0.16 0.19 -0.03 -0.23 -0.05 0.00 0.00 0.40 -0.28 0.05 0.29 0.26 0.17 -0.12 -0.11 -0.22 -0.05 -0.00 0.00 -0.12 0.11 -0.22 0.29 -0.26 0.17 0.40 0.28 0.05 -0.00 -0.00 0.04 -0.19 -0.33 -0.14 -0.19 0.33 -0.14 0.38 0.00 -0.14 -0.00 0.00 0.04 0.38 -0.00 -0.14 -0.19 -0.33 -0.14 -0.19 0.33 -0.14 0.00 -0.00 0.04 -0.19 -0.33 -0.14 -0.19 0.33 -0.14 0.38 -0.00 -0.14 -0.00 -0.00 -0.04 -0.38 -0.00 0.14 0.19 0.33 0.14 0.19 -0.33 0.14 -0.07 0.00 -0.00 0.12 0.24 0.10 0.12 -0.24 0.10 0.54 -0.00 -0.21 0.07 0.00 0.00 -0.54 -0.00 0.21 -0.12 -0.24 -0.10 -0.12 0.24 -0.10 -0.00 -0.07 -0.00 0.24 0.40 0.18 -0.24 0.40 -0.18 0.00 -0.01 -0.00 -0.00 0.07 -0.00 0.00 0.01 -0.00 -0.24 -0.40 -0.18 0.24 -0.40 0.18 -0.07 0.00 -0.00 0.13 0.24 0.10 0.13 -0.24 0.10 0.54 -0.00 -0.21 -0.07 -0.00 -0.00 0.54 0.00 -0.21 0.13 0.24 0.10 0.13 -0.24 0.10 -0.00 -0.07 -0.00 0.24 0.40 0.18 -0.24 0.40 -0.18 0.00 -0.01 -0.00 0.00 -0.07 0.00 -0.00 -0.01 0.00 0.24 0.40 0.18 -0.24 0.40 -0.18 6 1 1 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 6 1 1 1 6 1 1 1 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 30.04695 22.66878 90.36365 90.36365 0.0 0.93633 -0.35112 0.0 0.35112 0.93633 1.0 -0.0 -0.0 6 3.82085 0.95850 0.95850 79.61352 19.97198 19.97198 196666.3 461.31 1192.91 1192.94 1481.11 1743.46 1743.46 1999.75 2057.20 2138.73 2138.74 2138.91 2138.92 4389.42 4393.87 4510.32 4510.33 4537.84 4537.84 0.074906 0.078375 0.079319 0.053495 -79.670793 -79.667324 -79.666380 -79.692204 49.181 10.064 54.350 0.000 0.000 0.000 0.889 2.981 36.134 0.889 2.981 16.293 47.403 4.103 1.923 1 0.706 1.634 1.307 0.247701e-24 -24.606072 -56.657576 0.705300e+10 9.848374 22.676719 0.471380e-34 -34.326629 -79.039984 1 0.586073e+00 -0.232048 -0.534311 0.134220e+01 0.127817 0.294311 1 0.127038e+01 0.103933 0.239314 0.100000e+01 0.000000 0.000000 0.647373e+07 6.811154 15.683263 0.811712e+03 2.909402 6.699146 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -14.7281 -14.7281 -15.3113 0.0000 -0.0000 0.0000 0.1944 0.1944 -0.3888 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -28.9198 -28.9198 -92.9364 -0.0000 -1.2537 -0.0000 -0.0000 0.0000 0.0000 -9.6399 -19.2064 -19.2064 0.0000 1.2537 -0.0000 (A1)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(E)|(E)|(E)|(E) 0 1-A1 -79.7456989 1.408E-9 4.075E-5 0.0749062 0.0783746 0.1445341,0.1445341,-0.2890682,0.,0.,0. D03 [C3(C1.C1),X(H6)] 0. 0. 0. 0.0677555 -0.0000012 -0.0003202 0.0000012 0.0679457 0. 0.0000129 0. 0.0702759 0.0241008 -0.0805316 -0.0462052 -0.0807297 -0.0692575 -0.0803547 -0.0297217 -0.0515685 -0.0234646 0.0240057 0.0806862 -0.0463481 0.0806849 -0.0691624 0.0802722 -0.0297611 0.0515457 -0.0234646 -0.1158517 -0.0000051 0.0927134 -0.0001048 0.0705795 0.0000825 0.0594763 0.0000228 -0.0234056 0.0677555 0.0000012 -0.0003202 -0.0000012 0.0679457 0. 0.0000129 0. 0.0702759 -0.1158517 0.0000051 0.0927134 0.0001048 0.0705795 -0.0000825 0.0594763 -0.0000228 -0.0234056 0.0240057 -0.0806862 -0.0463481 -0.0806849 -0.0691623 -0.0802722 -0.0297611 -0.0515457 -0.0234646 0.0241008 0.0805316 -0.0462052 0.0807297 -0.0692575 0.0803547 -0.0297217 0.0515685 -0.0234646 23.1771965|0.|23.1741547|-0.0009383|0.|25.365961 0.000000000 0.000000000 -0.000054880 -0.000035525 -0.000061633 -0.000024011 -0.000035614 0.000061582 -0.000024011 0.000071138 0.000000051 -0.000024011 0.000000000 0.000000000 0.000054880 -0.000071138 0.000000051 0.000024011 0.000035614 0.000061582 0.000024011 0.000035525 -0.000061633 0.000024011 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645;