Gaussian 16 GINC-N7004 ZW519 C-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 38 38 210 (5D, 7F) def2SVP 66 66 66 C1[X(C9H14O)] C1[X(C9H14O)] C1[X(C9H14O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4849,.5207,-.2351;-3.3765,.8015,-.3684;-3.4751,-.6214,.1352;-2.0147,-.6662,.5928;-1.3021,1.4984,.213;-1.3716,.4097,-1.3183;-3.7032,1.0426,-1.3864;-3.6369,1.5862,.3519;-4.2312,-.8047,.9141;-3.6601,-1.3293,-.6869;-1.9021,-.4414,1.6645;-1.4739,-1.6044,.3981;.4372,.2246,-.11;1.247,1.2303,.2998;.9016,-1.0362,-.3905;.8877,2.124,.8201;2.2898,-1.2786,.1328;.4238,-1.7164,-1.1019;2.7344,-2.1979,-.2713;2.2951,-1.3492,1.2395;2.7384,1.063,.1232;3.1493,1.7721,-.6157;3.2117,1.3108,1.099;3.1254,-.2159,-.2998; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545131.1.houk_pod_xgold.q/Gau-31692.inp" -scrdir="/work/9545131.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=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=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 C-TS-cyclohexadiene-O-2-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 12 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 0 1 1 1 0 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 3 3 4 4 13 13 14 14 15 15 17 17 17 21 21 21 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 21 17 18 19 20 24 22 23 24 1.541 1.0909 1.0947 1.9488 1.5127 1.096 1.0965 1.531 1.1009 1.1005 1.1008 1.1003 1.3547 1.3726 1.0948 1.5111 1.5032 1.0941 1.0982 1.109 1.4194 1.1035 1.1124 1.4015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 17 15 15 15 19 19 20 14 14 14 22 22 23 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 24 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 21 21 17 18 18 19 20 24 20 24 24 22 23 24 23 24 24 21 121.8195 119.2785 100.8109 118.6788 86.8179 86.9023 119.785 116.0395 112.4576 93.7188 115.9052 111.5505 116.027 111.3997 107.8145 98.329 109.3023 113.1218 112.4974 116.1614 107.2213 119.7491 117.3976 122.7861 123.6147 118.1934 118.0243 112.9172 123.7912 121.9661 112.3783 111.2297 108.4752 108.1766 106.0354 110.4258 112.0004 107.0202 114.13 106.6087 106.3485 110.5181 115.3807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 13 13 16 16 16 13 13 13 18 18 18 15 19 20 14 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 21 21 21 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 21 21 21 21 21 21 17 17 17 17 17 17 24 24 24 24 24 24 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 21 16 21 17 18 17 18 22 23 24 22 23 24 19 20 24 19 20 24 21 21 21 17 17 17 102.369 -15.0845 -134.4673 -72.1299 170.4166 51.0338 -164.6514 77.8952 -41.4877 -127.7188 49.3835 -5.9169 171.1855 113.0531 -69.8445 128.2458 -110.3945 13.4875 -91.4436 29.916 153.798 -18.7137 96.2616 -139.6501 -139.9757 -25.0005 99.0878 96.1729 -148.8518 -24.7635 16.8595 -167.9463 -160.0802 15.114 -162.1729 30.7814 14.8345 -152.2111 113.0633 -130.4439 -7.8434 -71.4699 45.0228 167.6234 -167.9154 70.6277 -51.0096 -0.6013 -122.0581 116.3045 59.6593 -179.431 -62.4697 -30.6963 -154.6954 89.9744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 220 A 210 A 348 220 518.2792389052 24 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. saddle point Step number 2 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.41906 0.00079 0.00145 0.00331 0.00498 0.00722 0.01057 0.01134 0.01545 0.01794 0.02125 0.03310 0.03904 0.04439 0.04617 0.04685 0.05374 0.05606 0.05784 0.05808 0.06002 0.06098 0.06210 0.06472 0.07275 0.07386 0.09447 0.09921 0.10344 0.10447 0.10571 0.10719 0.11195 0.11425 0.11776 0.13559 0.14518 0.18425 0.19258 0.19874 0.21434 0.23032 0.24422 0.26214 0.28278 0.28861 0.30437 0.31315 0.32603 0.33066 0.33872 0.33974 0.34090 0.34252 0.34502 0.35316 0.35323 0.35419 0.35549 0.35870 0.35960 0.36161 0.36587 0.40993 0.43289 0.52547 9.336975637e-14 0.00000000e+00 Linear search 1 2 0.00000500 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.91215 2.06154 2.06876 3.68281 2.85851 2.07105 2.07213 2.89312 2.08033 2.07964 2.08015 2.07929 2.56005 2.59380 2.06880 2.85559 2.84063 2.06760 2.07538 2.09565 2.68232 2.08526 2.10216 2.64850 2.12615 2.08180 1.75950 2.07134 1.51525 1.51676 2.09067 2.02529 1.96277 1.63571 2.02294 1.94691 2.02506 1.94428 1.88172 1.71616 1.90767 1.97437 1.96343 2.02741 1.87136 2.08999 2.04900 2.14303 2.15749 2.06286 2.05991 1.97077 2.16057 2.12871 1.96138 1.94132 1.89324 1.88804 1.85067 1.92729 1.95477 1.86786 1.99195 1.86067 1.85613 1.92890 2.01378 1.78673 -0.26320 -2.34683 -1.25880 2.97446 0.89083 -2.87365 1.35961 -0.72402 -2.22937 0.86167 -0.10353 2.98751 1.97289 -1.21926 2.23833 -1.92672 0.23543 -1.59588 0.52226 2.68440 -0.32670 1.67998 -2.43746 -2.44314 -0.43646 1.72928 1.67844 -2.59807 -0.43233 0.29426 -2.93121 -2.79394 0.26378 -2.83042 0.53733 0.25896 -2.65648 1.97330 -2.27671 -0.13692 -1.24742 0.78577 2.92555 -2.93071 1.23264 -0.89032 -0.01059 -2.13042 2.02980 1.04124 -3.13166 -1.09030 -0.53571 -2.69991 1.57039 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.91215 2.06154 2.06876 3.68281 2.85851 2.07105 2.07213 2.89312 2.08033 2.07964 2.08015 2.07929 2.56005 2.59380 2.06880 2.85559 2.84063 2.06760 2.07538 2.09565 2.68232 2.08526 2.10216 2.64850 2.12615 2.08180 1.75951 2.07134 1.51525 1.51676 2.09067 2.02529 1.96277 1.63571 2.02294 1.94691 2.02506 1.94428 1.88172 1.71616 1.90767 1.97437 1.96343 2.02741 1.87136 2.08999 2.04900 2.14303 2.15749 2.06286 2.05991 1.97077 2.16057 2.12871 1.96138 1.94132 1.89324 1.88804 1.85067 1.92729 1.95477 1.86786 1.99195 1.86067 1.85613 1.92890 2.01378 1.78673 -0.26319 -2.34682 -1.25880 2.97447 0.89084 -2.87364 1.35962 -0.72401 -2.22937 0.86166 -0.10353 2.98750 1.97289 -1.21926 2.23833 -1.92671 0.23543 -1.59588 0.52226 2.68441 -0.32670 1.67998 -2.43747 -2.44314 -0.43647 1.72928 1.67843 -2.59808 -0.43233 0.29426 -2.93121 -2.79394 0.26378 -2.83042 0.53733 0.25896 -2.65648 1.97329 -2.27671 -0.13693 -1.24742 0.78576 2.92555 -2.93071 1.23264 -0.89032 -0.01059 -2.13042 2.02980 1.04124 -3.13166 -1.09030 -0.53571 -2.69990 1.57039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000020 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.173096e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 3 3 4 4 13 13 14 14 15 15 17 17 17 21 21 21 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 21 17 18 19 20 24 22 23 24 1.541 1.0909 1.0947 1.9489 1.5127 1.096 1.0965 1.531 1.1009 1.1005 1.1008 1.1003 1.3547 1.3726 1.0948 1.5111 1.5032 1.0941 1.0982 1.109 1.4194 1.1035 1.1124 1.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 17 15 15 15 19 19 20 14 14 14 22 22 23 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 24 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 21 21 17 18 18 19 20 24 20 24 24 22 23 24 23 24 24 21 121.8191 119.2784 100.8122 118.6791 86.8177 86.9038 119.7863 116.0407 112.4585 93.7191 115.9058 111.5497 116.0274 111.3992 107.8143 98.3288 109.3017 113.123 112.4964 116.162 107.2212 119.7475 117.3989 122.7864 123.615 118.1931 118.0243 112.9167 123.7913 121.9658 112.3786 111.2295 108.4748 108.1768 106.0355 110.4258 112.0003 107.0202 114.1302 106.6087 106.3485 110.518 115.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 13 13 16 16 16 13 13 13 18 18 18 15 19 20 14 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 21 21 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 21 21 21 21 21 21 17 17 17 17 17 17 24 24 24 24 24 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 21 16 21 17 18 17 18 22 23 24 22 23 24 19 20 24 19 20 24 21 21 21 17 17 102.372 -15.08 -134.4632 -72.124 170.424 51.0408 -164.6479 77.9 -41.4831 -127.7333 49.37 -5.9317 171.1716 113.0385 -69.8582 128.2468 -110.3927 13.489 -91.4374 29.9231 153.8049 -18.7183 96.2558 -139.6563 -139.9815 -25.0073 99.0805 96.1675 -148.8584 -24.7705 16.8598 -167.946 -160.0809 15.1132 -162.1713 30.7867 14.8371 -152.2049 113.0615 -130.4457 -7.8452 -71.4717 45.0211 167.6216 -167.9174 70.6253 -51.0117 -0.6068 -122.064 116.299 59.6589 -179.4312 -62.4696 -30.6941 -154.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0145731506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4849,.5207,-.2351;-3.3765,.8015,-.3684;-3.4751,-.6215,.1352;-2.0147,-.6662,.5928;-1.3021,1.4984,.213;-1.3716,.4097,-1.3183;-3.7032,1.0426,-1.3864;-3.6369,1.5862,.3519;-4.2312,-.8047,.9141;-3.6601,-1.3293,-.6869;-1.9021,-.4414,1.6645;-1.4739,-1.6044,.3981;.4372,.2246,-.11;1.247,1.2303,.2998;.9016,-1.0362,-.3905;.8877,2.124,.8201;2.2897,-1.2786,.1328;.4238,-1.7164,-1.1019;2.7343,-2.1979,-.2713;2.2951,-1.3492,1.2395;2.7384,1.063,.1232;3.1493,1.7721,-.6157;3.2117,1.3108,1.099;3.1254,-.2159,-.2998; 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3.5657639 0.6137516 0.5520145 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 0.6884 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035924. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.74D-14 1.33D-09 XBig12= 1.94D+02 6.95D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.74D-14 1.33D-09 XBig12= 1.53D+01 5.62D-01. 72 vectors produced by pass 2 Test12= 1.74D-14 1.33D-09 XBig12= 6.26D-01 1.75D-01. 72 vectors produced by pass 3 Test12= 1.74D-14 1.33D-09 XBig12= 1.31D-02 2.08D-02. 72 vectors produced by pass 4 Test12= 1.74D-14 1.33D-09 XBig12= 1.53D-04 1.11D-03. 72 vectors produced by pass 5 Test12= 1.74D-14 1.33D-09 XBig12= 1.44D-06 1.40D-04. 72 vectors produced by pass 6 Test12= 1.74D-14 1.33D-09 XBig12= 1.34D-08 1.03D-05. 36 vectors produced by pass 7 Test12= 1.74D-14 1.33D-09 XBig12= 1.07D-10 9.19D-07. 5 vectors produced by pass 8 Test12= 1.74D-14 1.33D-09 XBig12= 8.09D-13 7.68D-08. 3 vectors produced by pass 9 Test12= 1.74D-14 1.33D-09 XBig12= 6.20D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.48D-15 Solved reduced A of dimension 548 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.463 -5.560 104.508 8.257 5.706 76.859 164.795 -6.826 119.295 6.955 9.490 91.348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H H H C C C H C H H H C H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 1 1 13 1 1 17 0.02317 0.25155 -0.02634 0.07550 0.02039 0.01747 -0.00515 -0.00563 0.00302 0.00049 -0.00077 0.00025 0.37138 -0.08418 -0.11006 0.00906 0.03343 0.01054 -0.00009 -0.00491 0.03521 -0.00781 -0.01146 -0.03253 13.02243 141.39482 -14.80299 42.43786 45.56489 39.04447 -11.50577 -12.57979 6.75715 1.09308 -1.72938 0.56311 208.74845 -47.31517 -61.86600 20.24653 18.78923 23.55031 -0.20080 -10.97822 19.79024 -17.44374 -25.60923 9.85841 4.64673 50.45319 -5.28207 15.14289 16.25869 13.93204 -4.10554 -4.48878 2.41112 0.39004 -0.61709 0.20093 74.48664 -16.88323 -22.07533 7.22447 6.70446 8.40333 -0.07165 -3.91730 7.06165 -6.22436 -9.13801 3.51773 4.34382 47.16424 -4.93774 14.15575 15.19881 13.02383 -3.83791 -4.19617 2.25394 0.36461 -0.57686 0.18783 69.63099 -15.78264 -20.63628 6.75352 6.26741 7.85554 -0.06698 -3.66194 6.60131 -5.81861 -8.54232 3.28841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.149097 0.550159 -0.002708 -0.006855 0.004533 0.007540 0.000826 -0.001389 -0.002710 -0.003811 -0.002783 -0.009670 0.287683 0.212640 0.058326 0.022345 0.022639 0.010556 -0.004662 -0.001053 0.024084 -0.002063 -0.002887 -0.148097 0.067862 -0.275497 0.004905 -0.001677 -0.006971 -0.000896 -0.031503 0.002489 0.003150 0.008350 -0.002037 0.008503 -0.269000 0.136363 0.217185 -0.014140 -0.012983 0.008516 0.001305 0.000147 -0.008392 -0.000668 0.001589 0.061061 0.081235 -0.274662 -0.002198 0.008532 0.002437 -0.006645 0.030678 -0.001100 -0.000440 -0.004539 0.004820 0.001166 -0.018683 -0.349003 -0.275511 -0.008205 -0.009656 -0.019073 0.003356 0.000905 -0.015693 0.002731 0.001298 0.087036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.065033 0.043593 0.007102 -0.006601 -0.001003 0.001237 -0.002330 -0.009625 0.002565 0.002209 -0.000723 -0.001678 -0.108000 0.076552 -0.179284 0.022920 0.000619 -0.031911 0.003839 -0.001047 -0.002977 -0.001313 -0.000710 -0.055271 -0.041597 -0.040437 -0.004003 0.014935 -0.000179 -0.000583 0.016228 -0.012213 -0.002035 -0.000293 0.003090 0.003030 0.017270 -0.113743 0.360449 0.008367 0.005647 -0.009977 -0.000261 -0.004799 -0.006046 0.002349 -0.002219 -0.037420 0.008502 -0.000323 -0.003246 -0.029835 -0.001088 0.001309 -0.014747 0.035178 -0.004769 0.000863 -0.003325 -0.001199 -0.104978 0.252489 0.250026 -0.009314 -0.001246 -0.016332 0.002340 0.001931 -0.000289 0.000194 -0.001021 -0.014771 0.9513 -0.2614 0.1637 0.1333 0.827 0.5462 -0.2781 -0.4978 0.8215 -0.1741 0.084 0.0902 -23.366 11.266 12.099 -8.337 4.02 4.317 -7.794 3.758 4.036 1 C 13 -0.071 0.8058 -0.5879 0.0084 0.5898 0.8075 0.9974 0.0524 -0.0487 -0.2791 -0.2753 0.5544 -37.453 -36.945 74.398 -13.364 -13.183 26.547 -12.493 -12.324 24.817 2 C 13 0.8414 -0.3729 0.3911 -0.1771 0.4934 0.8516 0.5105 0.7858 -0.3491 -0.0077 -0.0032 0.011 -1.035 -0.436 1.471 -0.369 -0.155 0.525 -0.345 -0.145 0.491 3 C 13 -0.2565 0.6952 0.6715 0.9103 0.4073 -0.0739 0.3248 -0.5923 0.7373 -0.0281 -0.011 0.0391 -3.765 -1.479 5.244 -1.344 -0.528 1.871 -1.256 -0.493 1.749 4 C 13 0.0865 0.9898 0.1135 0.0309 -0.1165 0.9927 0.9958 -0.0824 -0.0406 -0.0072 0.0026 0.0046 -3.833 1.366 2.467 -1.368 0.487 0.88 -1.278 0.455 0.823 5 H 1 0.058 -0.2213 0.9735 -0.1281 0.9654 0.2271 0.9901 0.1378 -0.0276 -0.007 -8.0E-4 0.0077 -3.723 -0.401 4.124 -1.328 -0.143 1.471 -1.242 -0.134 1.376 6 H 1 -0.0405 0.9726 0.2288 0.9243 0.1235 -0.3611 0.3794 -0.1969 0.904 -0.0349 -0.0058 0.0407 -18.608 -3.108 21.716 -6.64 -1.109 7.749 -6.207 -1.037 7.244 7 H 1 0.074 -0.6752 0.7339 0.938 0.2969 0.1786 -0.3385 0.6752 0.6553 -0.0347 -0.0068 0.0415 -18.511 -3.607 22.119 -6.605 -1.287 7.892 -6.175 -1.203 7.378 8 H 1 0.6866 0.2178 0.6937 0.66 -0.5869 -0.4689 0.305 0.7798 -0.5468 -0.004 -0.0035 0.0075 -2.109 -1.891 4.0 -0.752 -0.675 1.427 -0.703 -0.631 1.334 9 H 1 0.5291 -0.143 0.8364 0.8311 -0.1113 -0.5448 0.171 0.9834 0.06 -0.0049 -0.0039 0.0088 -2.599 -2.089 4.688 -0.927 -0.745 1.673 -0.867 -0.697 1.564 10 H 1 0.7946 -0.4244 -0.4342 0.5271 0.8371 0.1463 0.3014 -0.3451 0.8889 -0.0041 -0.0031 0.0072 -2.18 -1.64 3.819 -0.778 -0.585 1.363 -0.727 -0.547 1.274 11 H 1 0.9675 0.0699 -0.243 0.2228 0.2191 0.9499 -0.1197 0.9732 -0.1965 -0.0106 0.0016 0.009 -5.63 0.854 4.776 -2.009 0.305 1.704 -1.878 0.285 1.593 12 H 1 0.1568 0.9362 0.3147 -0.1708 -0.2881 0.9422 0.9727 -0.2015 0.1147 -0.3224 0.0103 0.3121 -43.26 1.38 41.88 -15.436 0.492 14.944 -14.43 0.46 13.97 13 C 13 0.1904 -0.3909 0.9005 0.7279 -0.5594 -0.3966 0.6588 0.731 0.178 -0.4826 0.2158 0.2668 -64.765 28.957 35.808 -23.11 10.333 12.777 -21.603 9.659 11.944 14 C 13 -0.5106 -0.3451 0.7875 0.7383 0.2936 0.6073 -0.4407 0.8915 0.1048 -0.6188 0.2835 0.3352 -83.032 38.048 44.984 -29.628 13.576 16.051 -27.696 12.691 15.005 15 C 13 -0.4074 0.7877 0.4621 0.123 -0.4541 0.8824 0.9049 0.4163 0.0881 -0.0315 -0.0022 0.0337 -16.785 -1.199 17.984 -5.989 -0.428 6.417 -5.599 -0.4 5.999 16 H 1 -0.0782 0.9124 0.4019 -0.1479 -0.4093 0.9003 0.9859 0.011 0.167 -0.0136 -0.01 0.0236 -1.823 -1.344 3.167 -0.65 -0.48 1.13 -0.608 -0.448 1.056 17 C 13 0.4864 0.5526 0.6768 -0.5218 -0.4376 0.7323 -0.7008 0.7093 -0.0755 -0.0396 -0.0022 0.0418 -21.117 -1.176 22.293 -7.535 -0.42 7.955 -7.044 -0.392 7.436 18 H 1 0.8789 -0.4591 0.1295 -0.4191 -0.6135 0.6693 0.2278 0.6426 0.7316 -0.0067 0.0014 0.0053 -3.578 0.733 2.844 -1.277 0.262 1.015 -1.193 0.245 0.949 19 H 1 0.7593 -0.0873 0.6448 0.299 0.927 -0.2265 -0.5779 0.3648 0.73 -0.005 -7.0E-4 0.0057 -2.672 -0.353 3.025 -0.953 -0.126 1.08 -0.891 -0.118 1.009 20 H 1 0.1526 0.0894 0.9842 0.0717 0.9923 -0.1013 0.9857 -0.086 -0.145 -0.0167 -0.0086 0.0252 -2.235 -1.151 3.386 -0.798 -0.411 1.208 -0.746 -0.384 1.129 21 C 13 0.8531 0.4047 -0.3294 -0.3462 0.9113 0.223 0.3904 -0.0762 0.9175 -0.0036 -1.0E-4 0.0037 -1.917 -0.065 1.982 -0.684 -0.023 0.707 -0.639 -0.022 0.661 22 H 1 0.8942 0.1865 0.407 -0.3773 0.8031 0.4611 -0.2409 -0.5659 0.7885 -0.004 0.0013 0.0027 -2.158 0.713 1.445 -0.77 0.254 0.516 -0.72 0.238 0.482 23 H 1 -7.20005313e-01 1.05207703e-01 2.51298154e-01 1.91462530e+02 -5.55965680e+00 1.04507980e+02 8.25687690e+00 5.70574738e+00 7.68589708e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 1 1 1 1 1 1 1 1 6 6 6 1 6 1 1 1 6 1 1 8 0.000000806 -0.000000367 0.000000259 -0.000006956 -0.000003198 0.000000774 0.000002123 -0.000000658 0.000000165 0.000000336 -0.000000570 0.000000779 -0.000001605 0.000000383 -0.000000273 -0.000002162 -0.000000380 -0.000001096 0.000001171 -0.000001283 -0.000001570 0.000001563 0.000000374 -0.000000871 -0.000000051 -0.000001269 0.000001261 0.000000368 -0.000001405 0.000001539 0.000000150 0.000000554 0.000000105 0.000000559 -0.000000274 0.000001564 0.000002102 -0.000001228 0.000001058 -0.000000598 0.000001631 -0.000001332 0.000001294 -0.000000085 0.000001254 -0.000000571 0.000000793 -0.000001861 0.000001124 0.000000200 -0.000000317 0.000000590 -0.000000464 0.000000438 0.000000578 0.000000874 0.000001427 0.000000516 0.000001966 0.000000501 0.000000056 0.000000899 -0.000000711 -0.000000748 0.000000798 -0.000001709 -0.000000316 0.000001830 -0.000001587 -0.000000328 0.000000879 0.000000203 0.000006956 0.000001375 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -425.812147596542 -425.862683089278 -0.050535492736 -425.919046225034 -0.056363135756 -425.931429271007 -0.012383045973 -425.932990972319 -0.001561701312 -425.933950815684 -0.000959843366 -425.934103581403 -0.000152765718 -425.934157061280 -0.000053479878 -425.934187855000 -0.000030793719 -425.934201595036 -0.000013740036 -425.934207803850 -0.000006208814 -425.934209154448 -0.000001350598 -425.934209554025 -0.000000399577 -425.934209685375 -0.000000131350 -425.934209701563 -0.000000016188 -425.934209704604 -0.000000003040 -425.934209705044 -0.000000000440 -425.934209705148 -0.000000000104 -425.934209705184 -0.000000000036 -425.934209705200 -0.000000000015 -425.934209705200 0.000000000000 -425.934209705 21 0.6884 4.212633959454e+02 -2.024373030464e+03 6.589123458832e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221122938 LenY= 3221074097 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.6884 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035924. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.74D-14 1.33D-09 XBig12= 1.94D+02 6.95D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.74D-14 1.33D-09 XBig12= 1.53D+01 5.62D-01. 72 vectors produced by pass 2 Test12= 1.74D-14 1.33D-09 XBig12= 6.26D-01 1.75D-01. 72 vectors produced by pass 3 Test12= 1.74D-14 1.33D-09 XBig12= 1.31D-02 2.09D-02. 72 vectors produced by pass 4 Test12= 1.74D-14 1.33D-09 XBig12= 1.53D-04 1.11D-03. 72 vectors produced by pass 5 Test12= 1.74D-14 1.33D-09 XBig12= 1.44D-06 1.40D-04. 72 vectors produced by pass 6 Test12= 1.74D-14 1.33D-09 XBig12= 1.34D-08 1.03D-05. 36 vectors produced by pass 7 Test12= 1.74D-14 1.33D-09 XBig12= 1.07D-10 9.19D-07. 5 vectors produced by pass 8 Test12= 1.74D-14 1.33D-09 XBig12= 8.09D-13 7.68D-08. 3 vectors produced by pass 9 Test12= 1.74D-14 1.33D-09 XBig12= 6.21D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.54D-15 Solved reduced A of dimension 548 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.470 -5.561 104.511 8.255 5.703 76.857 164.803 -6.828 119.299 6.953 9.487 91.345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H H H C C C H C H H H C H H O 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 1 13 1 1 1 13 1 1 17 0.02317 0.25152 -0.02634 0.07549 0.02039 0.01747 -0.00515 -0.00563 0.00302 0.00049 -0.00077 0.00025 0.37134 -0.08417 -0.11006 0.00906 0.03343 0.01054 -0.00009 -0.00491 0.03521 -0.00780 -0.01146 -0.03253 13.02181 141.37606 -14.80351 42.43328 45.55972 39.04018 -11.50716 -12.58084 6.75855 1.09297 -1.72913 0.56378 208.73078 -47.31276 -61.86397 20.24496 18.78850 23.54963 -0.20009 -10.97617 19.78892 -17.44263 -25.60716 9.85951 4.64651 50.44649 -5.28226 15.14125 16.25684 13.93051 -4.10604 -4.48916 2.41162 0.39000 -0.61700 0.20117 74.48033 -16.88237 -22.07460 7.22390 6.70420 8.40309 -0.07140 -3.91657 7.06118 -6.22396 -9.13727 3.51812 4.34361 47.15798 -4.93792 14.15422 15.19709 13.02240 -3.83837 -4.19652 2.25441 0.36457 -0.57678 0.18806 69.62509 -15.78184 -20.63560 6.75299 6.26717 7.85531 -0.06674 -3.66126 6.60087 -5.81823 -8.54163 3.28878 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.149110 0.550172 -0.002707 -0.006854 0.004534 0.007542 0.000824 -0.001390 -0.002710 -0.003811 -0.002783 -0.009670 0.287665 0.212609 0.058311 0.022344 0.022638 0.010557 -0.004662 -0.001053 0.024082 -0.002062 -0.002887 -0.148112 0.067862 -0.275504 0.004906 -0.001672 -0.006972 -0.000895 -0.031498 0.002477 0.003152 0.008350 -0.002036 0.008503 -0.269006 0.136414 0.217207 -0.014141 -0.012982 0.008514 0.001306 0.000148 -0.008391 -0.000668 0.001588 0.061065 0.081248 -0.274667 -0.002199 0.008526 0.002437 -0.006647 0.030673 -0.001087 -0.000442 -0.004538 0.004819 0.001167 -0.018659 -0.349022 -0.275518 -0.008203 -0.009656 -0.019071 0.003356 0.000905 -0.015691 0.002730 0.001298 0.087047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.065051 0.043591 0.007102 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(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 -425.9342097 0.688394 0. 0.196763 5.855E-9 8.229E-7 0.2069022 0.2173348 -425.7168749 -425.7159307 -425.7640126 C01 [X(C9H14O1)] -0.7200244 0.1052657 0.2512697 -0.3820723 -0.0965009 0.0214825 0.1463593 -0.0238362 0.0440019 -0.1406231 -0.0307942 0.002134 -0.009749 0.0149078 0.030356 0.290995 0.0402187 0.0342667 -0.1764255 0.0835279 0.1336425 0.0690599 0.025713 -0.06251 0.1631124 0.0403431 0.0081212 -0.001531 0.0380834 0.1002057 0.1996153 -0.0304582 0.0006386 -0.1643041 0.0811478 -0.001861 -0.0125555 -0.0340741 0.0996253 0.1407028 -0.0412897 0.0078578 -0.0598351 -0.0233865 -0.0016941 -0.0009831 -0.0144683 0.018069 0.1197392 -0.0264041 0.0165944 -0.0374083 0.0225428 -0.0115498 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AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5207,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0428,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6045,.398;.4372,.2246,-.11;1.2471,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.772,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; Gaussian 16 GINC-N7004 ZW519 C-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 66 C1[X(C9H14O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5207,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0428,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6045,.398;.4372,.2246,-.11;1.2471,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.772,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; C-TS-cyclohexadiene-O-2-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 1 1 1 1 1 1 1 1 12 12 12 1 12 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 1 0 1 1 1 0 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9545131.1.houk_pod_xgold.q/Gau-31693.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 3 3 4 4 13 13 14 14 15 15 17 17 17 21 21 21 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 21 17 18 19 20 24 22 23 24 1.541 1.0909 1.0947 1.9489 1.5127 1.096 1.0965 1.531 1.1009 1.1005 1.1008 1.1003 1.3547 1.3726 1.0948 1.5111 1.5032 1.0941 1.0982 1.109 1.4194 1.1035 1.1124 1.4015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 17 15 15 15 19 19 20 14 14 14 22 22 23 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 14 14 14 15 15 15 17 17 17 17 17 17 21 21 21 21 21 21 24 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 15 16 21 21 17 18 18 19 20 24 20 24 24 22 23 24 23 24 24 21 121.8191 119.2784 100.8122 118.6791 86.8177 86.9038 119.7863 116.0407 112.4585 93.7191 115.9058 111.5497 116.0274 111.3992 107.8143 98.3288 109.3017 113.123 112.4964 116.162 107.2212 119.7475 117.3989 122.7864 123.615 118.1931 118.0243 112.9167 123.7913 121.9658 112.3786 111.2295 108.4748 108.1768 106.0355 110.4258 112.0003 107.0202 114.1302 106.6087 106.3485 110.518 115.381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 13 13 16 16 16 13 13 13 18 18 18 15 19 20 14 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 21 21 21 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 21 21 21 21 21 21 17 17 17 17 17 17 24 24 24 24 24 24 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 21 16 21 17 18 17 18 22 23 24 22 23 24 19 20 24 19 20 24 21 21 21 17 17 17 102.372 -15.08 -134.4632 -72.124 170.424 51.0408 -164.6479 77.9 -41.4831 -127.7333 49.37 -5.9317 171.1716 113.0385 -69.8582 128.2468 -110.3927 13.489 -91.4374 29.9231 153.8049 -18.7183 96.2558 -139.6563 -139.9815 -25.0073 99.0805 96.1675 -148.8584 -24.7705 16.8598 -167.946 -160.0809 15.1132 -162.1713 30.7867 14.8371 -152.2049 113.0615 -130.4457 -7.8452 -71.4717 45.0211 167.6216 -167.9174 70.6253 -51.0117 -0.6068 -122.064 116.299 59.6589 -179.4312 -62.4696 -30.6941 -154.6932 89.9766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.41906 0.00079 0.00145 0.00331 0.00498 0.00722 0.01057 0.01134 0.01545 0.01794 0.02125 0.03310 0.03904 0.04439 0.04617 0.04685 0.05374 0.05606 0.05784 0.05808 0.06002 0.06098 0.06210 0.06472 0.07275 0.07386 0.09447 0.09921 0.10344 0.10447 0.10571 0.10719 0.11195 0.11425 0.11776 0.13559 0.14518 0.18425 0.19258 0.19874 0.21434 0.23032 0.24422 0.26214 0.28278 0.28861 0.30437 0.31315 0.32603 0.33066 0.33872 0.33974 0.34090 0.34252 0.34502 0.35316 0.35323 0.35419 0.35549 0.35870 0.35960 0.36161 0.36586 0.40993 0.43289 0.52547 R4 A10 A16 D2 A11 1 0.50380 -0.43441 -0.38692 0.17733 0.17471 R8 A18 D6 D1 A13 Angle between quadratic step and forces= 84.05 degrees. 1 2 0.00000490 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.91215 2.06154 2.06876 3.68281 2.85851 2.07105 2.07213 2.89312 2.08033 2.07964 2.08015 2.07929 2.56005 2.59380 2.06880 2.85559 2.84063 2.06760 2.07538 2.09565 2.68232 2.08526 2.10216 2.64850 2.12615 2.08180 1.75950 2.07134 1.51525 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-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.91215 2.06154 2.06876 3.68281 2.85851 2.07105 2.07213 2.89312 2.08033 2.07964 2.08015 2.07929 2.56005 2.59380 2.06880 2.85559 2.84063 2.06760 2.07538 2.09565 2.68232 2.08526 2.10216 2.64850 2.12615 2.08180 1.75951 2.07134 1.51525 1.51676 2.09067 2.02529 1.96277 1.63571 2.02294 1.94691 2.02506 1.94428 1.88172 1.71616 1.90767 1.97437 1.96343 2.02741 1.87136 2.08999 2.04900 2.14303 2.15749 2.06286 2.05991 1.97077 2.16057 2.12871 1.96138 1.94132 1.89324 1.88804 1.85067 1.92729 1.95477 1.86786 1.99195 1.86067 1.85613 1.92890 2.01378 1.78673 -0.26319 -2.34682 -1.25880 2.97447 0.89084 -2.87364 1.35962 -0.72401 -2.22937 0.86166 -0.10353 2.98750 1.97289 -1.21926 2.23833 -1.92671 0.23543 -1.59588 0.52226 2.68441 -0.32670 1.67998 -2.43747 -2.44314 -0.43647 1.72928 1.67843 -2.59808 -0.43233 0.29426 -2.93121 -2.79394 0.26378 -2.83042 0.53733 0.25896 -2.65648 1.97329 -2.27671 -0.13693 -1.24742 0.78576 2.92555 -2.93071 1.23264 -0.89032 -0.01059 -2.13042 2.02980 1.04124 -3.13166 -1.09030 -0.53571 -2.69990 1.57039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000019 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.636336e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 3 3 4 4 13 13 14 14 15 15 17 17 17 21 21 21 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 21 17 18 19 20 24 22 23 24 1.541 1.0909 1.0947 1.9489 1.5127 1.096 1.0965 1.531 1.1009 1.1005 1.1008 1.1003 1.3547 1.3726 1.0948 1.5111 1.5032 1.0941 1.0982 1.109 1.4194 1.1035 1.1124 1.4015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 14 13 13 16 13 13 17 15 15 15 19 19 20 14 14 14 22 22 23 17 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 5 6 6 6 13 13 13 4 4 5 5 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 15 15 1 1 14 14 13 13 13 16 16 16 13 13 13 18 18 18 15 19 20 14 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 21 21 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 14 14 14 14 15 15 15 15 21 21 21 21 21 21 17 17 17 17 17 17 24 24 24 24 24 3 11 12 3 11 12 3 11 12 14 15 14 15 14 15 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 16 21 16 21 17 18 17 18 22 23 24 22 23 24 19 20 24 19 20 24 21 21 21 17 17 102.372 -15.08 -134.4632 -72.124 170.424 51.0408 -164.6479 77.9 -41.4831 -127.7333 49.37 -5.9317 171.1716 113.0385 -69.8582 128.2468 -110.3927 13.489 -91.4374 29.9231 153.8049 -18.7183 96.2558 -139.6563 -139.9815 -25.0073 99.0805 96.1675 -148.8584 -24.7705 16.8598 -167.946 -160.0809 15.1132 -162.1713 30.7867 14.8371 -152.2049 113.0615 -130.4457 -7.8452 -71.4717 45.0211 167.6216 -167.9174 70.6253 -51.0117 -0.6068 -122.064 116.299 59.6589 -179.4312 -62.4696 -30.6941 -154.6932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 220 A 210 A 210 348 220 38 38 518.2776519616 24 24 24 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 -0.0145730318 0.000000 1.916974 0.000000 2.324264 1.512657 0.000000 1.541045 2.220910 1.530974 0.000000 1.090921 2.264331 3.036758 2.310341 0.000000 1.094743 2.252886 2.756848 2.285474 1.880119 0.000000 2.553121 1.095954 2.266348 3.112539 2.920797 2.416889 0.000000 2.471967 1.096523 2.224148 2.786084 2.340599 3.050423 1.822537 0.000000 3.258709 2.226004 1.100865 2.243856 3.791572 3.825581 2.997232 2.527007 0.000000 2.890974 2.173045 1.100496 2.187336 3.790233 2.942705 2.473261 3.095111 1.778840 0.000000 2.169778 2.801961 2.201185 1.100771 2.495919 3.146830 3.841022 2.973657 2.473798 3.067211 0.000000 2.217492 3.161675 2.245002 1.100311 3.113080 2.648283 3.893745 3.854911 2.916867 2.456131 1.771879 0.000000 1.948857 3.865802 4.010208 2.701784 2.179932 2.183125 4.409211 4.320374 4.888989 4.419822 3.010822 2.693642 0.000000 2.872855 4.691249 5.074931 3.784532 2.564633 3.185616 5.232801 4.897166 5.876312 5.621814 3.817820 3.930581 1.354722 0.000000 2.853761 4.656238 4.427540 3.099749 3.412443 2.849533 5.149589 5.293948 5.300932 4.580651 3.526580 2.566546 1.372578 2.394383 0.000000 3.051787 4.620110 5.200159 4.032687 2.356908 3.551745 5.207017 4.580477 5.898476 5.905854 3.883275 4.433691 2.162379 1.094761 3.384196 0.000000 4.197785 6.056846 5.802166 4.372128 4.540826 4.285156 6.603951 6.586324 6.584629 6.006292 4.540762 3.787042 2.397999 2.722075 1.503197 3.743729 0.000000 3.065918 4.617500 4.234373 3.149749 3.878555 2.791411 4.972599 5.432343 5.153901 4.123072 3.832410 2.421371 2.179810 3.365371 1.094129 4.319519 2.279948 0.000000 5.019479 6.808070 6.419282 5.064241 5.494547 4.975594 7.293022 7.436418 7.201644 6.466564 5.322452 4.302245 3.342370 3.780347 2.173201 4.824939 1.098246 2.502118 0.000000 4.467629 6.275234 5.919855 4.411360 4.701188 4.804335 6.971084 6.677687 6.557084 6.259174 4.315257 3.870307 2.783816 2.938587 2.167181 3.770860 1.108971 3.019800 1.787686 0.000000 4.273102 6.140282 6.437828 5.079800 4.064903 4.404141 6.616102 6.400865 7.258851 6.878951 5.116192 4.993501 2.460293 1.511111 2.836327 2.244214 2.384212 3.818841 3.284705 2.694715 0.000000 4.815312 6.602274 7.083459 5.837307 4.536206 4.773604 6.934076 6.857429 7.965752 7.482643 5.968092 5.814030 3.163256 2.179544 3.604144 2.701910 3.256666 4.453568 4.006488 3.730176 1.103471 0.000000 4.945930 6.768850 7.026837 5.610884 4.603672 5.259348 7.352759 6.894698 7.740071 7.575041 5.435417 5.562899 3.215467 2.122500 3.614354 2.477864 2.913454 4.666923 3.796889 2.816990 1.112417 1.776754 0.000000 4.669303 6.581461 6.627219 5.236517 4.775421 4.653191 7.028119 7.028599 7.479296 6.887088 5.402410 4.854758 2.730669 2.445271 2.372053 3.425859 1.419424 3.192742 2.020429 2.084055 1.401528 2.013100 2.072359 0.000000 C9H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;13;14;15;17;21;24;5;6;7;8;9;10;11;12;16;18;19;20;22;23/rA:24nC0C0C0C0H0H0H0H0H0H0H0H0C0C0C0H0C0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.485,.5208,-.235;-3.3766,.8016,-.3683;-3.4751,-.6215,.1351;-2.0148,-.6663,.5927;-1.3021,1.4984,.2132;-1.3716,.4099,-1.3182;-3.7032,1.0429,-1.3862;-3.6369,1.5861,.3522;-4.2312,-.8049,.9138;-3.6601,-1.3292,-.6872;-1.9022,-.4416,1.6644;-1.4739,-1.6045,.398;.4372,.2246,-.11;1.2471,1.2304,.2997;.9016,-1.0363,-.3903;.8878,2.1241,.8199;2.2898,-1.2786,.1329;.4238,-1.7165,-1.1018;2.7344,-2.1979,-.2711;2.2951,-1.349,1.2397;2.7384,1.063,.123;3.1493,1.7721,-.616;3.2117,1.3109,1.0987;3.1254,-.2159,-.2998; 3.5657639 0.6137516 0.5520145 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -425.934209705199 -425.934209705 1 0.6884 4.212633953534e+02 -2.024373031867e+03 6.589123478784e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221122938 LenY= 3221074097 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.6884 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7202 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035924. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.74D-14 1.33D-09 XBig12= 1.94D+02 6.95D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.74D-14 1.33D-09 XBig12= 1.53D+01 5.62D-01. 72 vectors produced by pass 2 Test12= 1.74D-14 1.33D-09 XBig12= 6.26D-01 1.75D-01. 72 vectors produced by pass 3 Test12= 1.74D-14 1.33D-09 XBig12= 1.31D-02 2.09D-02. 72 vectors produced by pass 4 Test12= 1.74D-14 1.33D-09 XBig12= 1.53D-04 1.11D-03. 72 vectors produced by pass 5 Test12= 1.74D-14 1.33D-09 XBig12= 1.44D-06 1.40D-04. 72 vectors produced by pass 6 Test12= 1.74D-14 1.33D-09 XBig12= 1.34D-08 1.03D-05. 36 vectors produced by pass 7 Test12= 1.74D-14 1.33D-09 XBig12= 1.07D-10 9.19D-07. 5 vectors produced by pass 8 Test12= 1.74D-14 1.33D-09 XBig12= 8.09D-13 7.68D-08. 3 vectors produced by pass 9 Test12= 1.74D-14 1.33D-09 XBig12= 6.21D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 548 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.28 Bohr**3. 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