Gaussian 16 28-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 4 4 4 5 73 (5D, 7F) def2TZVPP 2 C3[C3(C),X(H3)] UwB97XD def2TZVPP SP 12.0107 0 2 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,-.0001;0,1.0903,.0001;.9443,-.5452,.0001;-.9443,-.5452,.0001; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2363985.1.pod_smp.q/Gau-25056.inp" -scrdir="/work/2363985.1.pod_smp.q/" nproc=8 mem=16GB # uwb97xd/def2TZVPP 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Title Card Required 81 A 73 A 102 81 9.5764783910 2 4.00e+00 60 F 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,-.0001;0,1.0904,.0001;.9443,-.5452,.0001;-.9443,-.5452,.0001; 0.000000 1.090354 0.000000 1.090355 1.888549 0.000000 1.090355 1.888549 1.888550 0.000000 CH3(2) C3 3 C1 1 C1 1 0 0 0 0 12.0107 AuxInfo=1/0/N:1;2;3;4/rA:4nC0H0H0H0/rB:;;;/rC:0,0,.0001;0,1.0904,-.0001;-.9443,-.5452,-.0001;.9443,-.5452,-.0001; 281.1938006 281.1938006 140.5969047 = 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+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 (A)|(A)|(E)|(E)|(A)|Virtual|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(A)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(E)|(E)|(E)|(E)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(A)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(A)|(A)|(A) 13 -39.8395903633 0.7542 1 2 3 4 C H H H 13 1 1 1 0.07017 -0.01418 -0.01419 -0.01419 78.88232 -63.39588 -63.40948 -63.40948 28.14717 -22.62122 -22.62608 -22.62608 26.31231 -21.14659 -21.15112 -21.15112 1 2 3 4 -0.574673 -0.076608 0.037652 0.037652 -0.574714 0.075745 -0.038516 -0.038516 1.149387 0.000863 0.000864 0.000864 1 2 3 4 0.000000 0.000000 0.065974 -0.065974 0.000000 -0.000000 0.000010 -0.000010 0.000000 -0.000012 0.000006 0.000006 PT19.200S Thu Mar 28 15:03:53 2024 -10.29710 -0.78255 -0.50585 -0.50585 -0.31507 0.13850 0.20271 0.20271 0.28890 0.28890 0.31109 0.31254 0.50684 0.55095 0.55095 0.63505 0.63505 0.91220 0.94147 0.94147 0.94628 1.03316 1.15519 1.15519 1.27683 1.39092 1.39092 1.47403 1.47403 1.53525 1.57575 1.66544 1.66544 2.53061 2.53061 2.66831 2.66832 2.72078 2.91702 2.95425 2.95425 2.95466 2.97944 3.04729 3.04729 3.28437 3.53071 3.53071 3.54603 3.67754 3.67754 3.71858 3.71858 3.94914 3.96355 3.98415 4.01070 4.01070 4.15767 4.15767 4.57424 4.62302 4.62302 4.94690 4.94690 4.99393 4.99393 5.32998 5.43653 5.43653 5.59384 6.20843 23.42777 -10.28544 -0.73724 -0.49364 -0.49363 0.00326 0.14753 0.20619 0.20620 0.28713 0.28713 0.31766 0.35999 0.52729 0.55863 0.55864 0.65984 0.65984 0.91073 0.94452 0.94453 0.96865 1.04354 1.16863 1.16863 1.28273 1.39380 1.39380 1.47777 1.47777 1.59422 1.59924 1.68372 1.68373 2.53684 2.53684 2.70173 2.70174 2.72155 2.92098 2.95996 2.95998 3.00386 3.05792 3.08985 3.08986 3.28747 3.55189 3.55189 3.55407 3.68506 3.68506 3.73673 3.73673 3.94620 3.96644 3.98696 4.01449 4.01449 4.16690 4.16691 4.59483 4.62997 4.62998 4.95106 4.95107 5.02653 5.02653 5.35237 5.44688 5.44688 5.59792 6.21662 23.44766 2-A. -0.0 1.0 -0.0 1.0 0.0 -0.0 0.0 0.0 1.0 -0.5747 -0.5747 1.1494 -77.121 -77.116 154.237 -27.519 -27.517 55.036 -25.725 -25.723 51.448 1 C 13 1.0 -0.0 0.0 -0.0 2.0E-4 1.0 0.0 1.0 -2.0E-4 -0.0766 9.0E-4 0.0757 -40.874 0.46 40.414 -14.585 0.164 14.421 -13.634 0.154 13.481 2 H 1 -0.5 0.866 -0.0 -1.0E-4 -1.0E-4 1.0 0.866 0.5 2.0E-4 -0.0766 9.0E-4 0.0757 -40.875 0.461 40.414 -14.585 0.165 14.421 -13.634 0.154 13.481 3 H 1 -0.0000 0.0000 -0.0003 0.0003 -7.1851 -7.1851 -9.0211 0.0000 0.0000 0.0000 0.6120 0.6120 -1.2240 0.0000 0.0000 0.0000 -0.0000 0.9616 -0.0005 -0.0000 -0.9616 -0.0003 -0.0000 0.0000 -0.0003 -0.0000 -14.9675 -14.9674 -11.0556 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -4.9891 -4.7613 -4.7612 0.0002 0.0000 0.0000 (A)|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(A)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(E)|(E)|(E)|(E)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(A)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(A)|(A)|(A) (A)|(A)|(E)|(E)|(A)|Virtual|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(A)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(E)|(E)|(E)|(E)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(A)|(E)|(E)|(A)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(A)|(A)|(A)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(E)|(E)|(E)|(E)|(A)|(E)|(E)|(A)|(A)|(A)|Beta|Orbitals:|Occupied|(A)|(A)|(E)|(E) GINC-N1036 HUILINGS 28-Mar-2024 0 #uwb97xd/def2TZVPP Title Card Required 0 2 Version=ES64L-G16RevA.03 State=2-A HF=-39.8395904 S2=0.75417 S2-1=0. S2A=0.75001 RMSD=2.511e-09 Dipole=0.,0.0000081,0.00013 Quadrupole=0.4549913,0.4550089,-0.9100002,0.,0.,0. PG=C03 [C3(C1),X(H3)] 0 0. 0. -0.000051 0 0. 1.090354 0.000101 0 0.944275 -0.545177 0.000101 0 -0.944275 -0.545177 0.000101