Gaussian 16 GINC-N7362 ZW519 H-TS-cyclohexadiene-O-2-fo-2_1_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 40 40 214 (5D, 7F) def2SVP 63 63 63 63 63 63 63 C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] C1[X(C10H12O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 136.1064 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;11;12;13;20;23;5;6;7;8;14;15;16;17;18;19;21;22/rA:23nC0C0C0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.471,.0147,-.0306;-1.0368,1.2205,.1229;-1.0667,-1.1625,-.2565;-2.4674,1.1441,-.3505;-.6805,2.001,.8;-.6546,-1.9697,-.8669;-2.5191,1.0024,-1.4474;-3.045,2.0394,-.0837;1.5052,-.0269,.0429;2.29,1.1582,.5748;2.2659,-.1026,-1.273;2.3591,-1.0653,.7406;3.1007,.0221,-.0162;2.3235,1.2898,1.6606;2.2206,2.0887,.0022;2.1968,.7697,-1.9303;2.2735,-1.0666,-1.7909;2.3899,-1.0335,1.834;2.3623,-2.0736,.3145;-2.521,-1.2076,.1777;-3.0576,-1.7951,-.5953;-2.6732,-1.7258,1.1405;-3.1105,.0631,.3213; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9545136.1.houk_pod_xgold.q/Gau-30713.inp" -scrdir="/work/9545136.1.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 H-TS-cyclohexadiene-O-2-fo-2_1_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 12 12 12 12 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 1 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 (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 R25 R26 1 1 1 2 2 3 3 4 4 4 9 9 9 9 10 10 10 11 11 11 12 12 12 20 20 20 2 3 9 4 5 6 20 7 8 23 10 11 12 13 13 14 15 13 16 17 13 18 19 21 22 23 1.3407 1.3386 1.978 1.5088 1.093 1.0927 1.5184 1.1073 1.0984 1.426 1.5177 1.5218 1.5147 1.5973 1.5156 1.0943 1.0948 1.5139 1.0944 1.0944 1.5182 1.0943 1.0946 1.1093 1.104 1.4081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A44 A45 A46 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 1 1 1 10 10 11 9 9 13 13 14 9 9 13 13 16 9 9 13 13 18 10 10 11 3 3 3 21 21 22 4 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 20 20 20 20 20 20 23 3 9 9 4 5 5 6 20 20 7 8 23 8 23 23 10 11 12 11 12 12 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 11 12 12 21 22 23 22 23 23 20 128.4978 115.8674 115.6172 108.5796 125.1401 122.6606 125.1774 113.8344 119.9355 111.1982 112.4027 108.5554 108.6871 110.4038 105.4439 120.8807 117.9285 126.4977 94.7812 94.7225 94.7256 117.2245 116.59 117.4304 117.8479 114.7527 116.6217 117.161 117.8954 117.4908 114.7252 117.1444 116.9898 117.6188 117.6608 114.5547 95.1928 94.66 94.9078 106.2454 113.2856 113.7873 107.0051 110.2733 106.0793 116.5651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 1 1 9 9 13 13 14 14 -1 -2 181.4318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.3546 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 D57 D58 D59 D60 D61 D62 3 3 9 9 2 2 9 9 2 2 2 3 3 3 1 1 1 5 5 5 1 1 1 6 6 6 2 7 8 1 1 11 11 12 12 1 1 10 10 12 12 1 1 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 3 21 22 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 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 20 20 20 2 2 2 2 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 20 20 20 20 20 20 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 4 5 4 5 6 20 6 20 10 11 12 10 11 12 7 8 23 7 8 23 21 22 23 21 22 23 20 20 20 14 15 14 15 14 15 16 17 16 17 16 17 18 19 18 19 18 19 11 12 11 12 10 12 10 12 10 11 10 11 4 4 4 -14.6374 144.241 163.7566 -37.365 145.7657 -22.4202 -32.6317 159.1824 14.3709 -100.9027 138.5521 -167.0229 77.7035 -42.8417 -68.4884 169.399 53.1547 131.9999 9.8874 -106.3569 141.3193 -101.4847 19.7954 -27.5464 89.6497 -149.0703 -57.0226 65.1057 -177.6736 77.1373 -64.4978 -156.1603 62.2046 -61.0046 157.3603 66.7242 -74.8141 -62.1252 156.3365 -157.2781 61.1836 -73.1985 68.5403 61.3703 -156.8909 156.5769 -61.6843 156.2133 60.8427 -59.9118 -155.2824 60.0517 155.1969 -155.9538 -60.8086 -60.5667 -156.1988 155.943 60.3109 19.9015 -99.3558 145.1173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 225 A 214 A 359 225 585.2343261969 23 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 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.08466 0.00010 0.00249 0.00309 0.00643 0.00759 0.00806 0.01108 0.01687 0.02001 0.02662 0.02804 0.02823 0.03068 0.03128 0.03132 0.03677 0.03835 0.03862 0.05184 0.05711 0.05751 0.05757 0.05849 0.06265 0.07404 0.07526 0.07759 0.09043 0.09430 0.09813 0.09996 0.10423 0.10672 0.11419 0.12939 0.13888 0.14119 0.15706 0.15788 0.20328 0.21754 0.25602 0.27362 0.27425 0.27687 0.30365 0.30829 0.31662 0.32794 0.33934 0.35282 0.35493 0.35773 0.35879 0.35902 0.36004 0.36048 0.36065 0.36308 0.36360 0.53586 0.55459 6.827871601e-15 0.00000000e+00 Linear search 1 2 0.00003054 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 R25 R26 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 A44 A45 A46 A47 A48 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 D57 D58 D59 D60 D61 D62 2.52979 2.52533 3.95786 2.85561 2.06517 2.06480 2.87254 2.09159 2.07543 2.69321 2.86023 2.86429 2.85629 3.01100 2.86982 2.06804 2.06866 2.86758 2.06809 2.06819 2.87260 2.06794 2.06849 2.09606 2.08521 2.66026 2.25150 2.01502 2.01655 1.89341 2.18718 2.14144 2.18779 1.98202 2.09340 1.94348 1.96292 1.88557 1.89773 1.93101 1.84067 2.09941 2.07067 2.19149 1.66066 1.66032 1.66036 2.04813 2.04032 2.04890 2.05350 2.00176 2.04077 2.04759 2.05486 2.04941 2.00079 2.04662 2.04521 2.05200 2.05141 1.99896 1.65576 1.65048 1.65291 1.85108 1.97920 1.98405 1.86995 1.92365 1.85343 2.04025 3.15359 3.22002 -0.26597 2.51263 2.85836 -0.64622 2.54726 -0.37939 -0.57706 2.77948 0.28275 -1.74074 2.42976 -2.87371 1.38598 -0.72670 -1.19325 2.95485 0.93061 2.29981 0.16473 -1.85952 2.45139 -1.78444 0.33504 -0.48806 1.55929 -2.60441 -1.00114 1.13041 -3.10371 1.32736 -1.15394 -2.72903 1.07286 -1.05981 2.74208 1.17436 -1.30499 -1.07309 2.73074 -2.74227 1.06157 -1.26237 1.21875 1.06530 -2.73677 2.73478 -1.06729 2.72611 1.06581 -1.05436 -2.71466 1.05559 2.71366 -2.72381 -1.06574 -1.06164 -2.72456 2.72265 1.05974 0.35758 -1.71772 2.54576 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.52979 2.52533 3.95785 2.85561 2.06517 2.06480 2.87254 2.09159 2.07543 2.69321 2.86023 2.86429 2.85629 3.01100 2.86982 2.06804 2.06866 2.86758 2.06809 2.06819 2.87260 2.06794 2.06849 2.09606 2.08521 2.66026 2.25150 2.01502 2.01655 1.89341 2.18718 2.14144 2.18779 1.98202 2.09340 1.94348 1.96292 1.88557 1.89773 1.93101 1.84067 2.09942 2.07066 2.19149 1.66066 1.66032 1.66036 2.04813 2.04032 2.04890 2.05350 2.00176 2.04077 2.04759 2.05486 2.04941 2.00079 2.04662 2.04521 2.05200 2.05141 1.99896 1.65576 1.65048 1.65291 1.85108 1.97920 1.98405 1.86995 1.92365 1.85343 2.04025 3.15359 3.22002 -0.26597 2.51263 2.85835 -0.64623 2.54726 -0.37939 -0.57706 2.77948 0.28271 -1.74079 2.42972 -2.87376 1.38593 -0.72674 -1.19325 2.95485 0.93061 2.29980 0.16473 -1.85952 2.45139 -1.78444 0.33504 -0.48806 1.55929 -2.60441 -1.00114 1.13041 -3.10371 1.32736 -1.15393 -2.72903 1.07286 -1.05981 2.74208 1.17436 -1.30498 -1.07309 2.73074 -2.74227 1.06157 -1.26238 1.21874 1.06530 -2.73677 2.73478 -1.06729 2.72611 1.06581 -1.05436 -2.71466 1.05559 2.71366 -2.72381 -1.06574 -1.06165 -2.72456 2.72265 1.05973 0.35758 -1.71772 2.54576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000101 0.000031 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -9.307606e-13 Optimization completed on the basis of negligible forces. -- 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 R25 R26 1 1 1 2 2 3 3 4 4 4 9 9 9 9 10 10 10 11 11 11 12 12 12 20 20 20 2 3 9 4 5 6 20 7 8 23 10 11 12 13 13 14 15 13 16 17 13 18 19 21 22 23 1.3387 1.3363 2.0944 1.5111 1.0928 1.0926 1.5201 1.1068 1.0983 1.4252 1.5136 1.5157 1.5115 1.5934 1.5186 1.0944 1.0947 1.5175 1.0944 1.0944 1.5201 1.0943 1.0946 1.1092 1.1034 1.4077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 1 1 1 10 10 11 9 9 13 13 14 9 9 13 13 16 9 9 13 13 18 10 10 11 3 3 3 21 21 22 4 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 20 20 20 20 20 20 23 3 9 9 4 5 5 6 20 20 7 8 23 8 23 23 10 11 12 11 12 12 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 11 12 12 21 22 23 22 23 23 20 129.0015 115.4521 115.5397 108.4847 125.3159 122.6953 125.3513 113.5615 119.943 111.3531 112.467 108.0351 108.7321 110.6386 105.4629 120.2875 118.6404 125.5632 95.149 95.1292 95.1319 117.3493 116.9018 117.3934 117.657 114.6923 116.9272 117.3185 117.7351 117.4228 114.6366 117.2625 117.1817 117.571 117.5373 114.532 94.8678 94.5655 94.7048 106.0588 113.3995 113.6775 107.1403 110.2172 106.1938 116.8976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 1 9 13 14 -1 180.6872 -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 D56 D57 D58 D59 D60 D61 3 3 9 9 2 2 9 9 2 2 2 3 3 3 1 1 1 5 5 5 1 1 1 6 6 6 2 7 8 1 1 11 11 12 12 1 1 10 10 12 12 1 1 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 3 21 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 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 20 20 2 2 2 2 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 20 20 20 20 20 20 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 23 23 4 5 4 5 6 20 6 20 10 11 12 10 11 12 7 8 23 7 8 23 21 22 23 21 22 23 20 20 20 14 15 14 15 14 15 16 17 16 17 16 17 18 19 18 19 18 19 11 12 11 12 10 12 10 12 10 11 10 11 4 4 -15.2392 143.9632 163.7717 -37.0259 145.9471 -21.7376 -33.0631 159.2522 16.2006 -99.7373 139.215 -164.6513 79.4108 -41.6368 -68.3684 169.3006 53.32 131.7692 9.4382 -106.5424 140.4545 -102.2406 19.1965 -27.964 89.3409 -149.222 -57.3611 64.7677 -177.8293 76.0521 -66.1158 -156.3617 61.4705 -60.7227 157.1095 67.2859 -74.7702 -61.4838 156.4601 -157.1203 60.8236 -72.3285 69.8291 61.037 -156.8055 156.6915 -61.1509 156.1946 61.0667 -60.4105 -155.5385 60.4808 155.4813 -156.0629 -61.0623 -60.8277 -156.1057 155.9963 60.7184 20.4877 -98.4179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0135971833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 0.4077 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6897 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130409. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.56D+02 1.04D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.42D+01 1.07D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.58D+00 2.16D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.77D-02 3.44D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 6.43D-04 2.61D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 7.68D-06 2.85D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 6.82D-08 2.87D-05. 41 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 5.15D-10 1.95D-06. 8 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 4.11D-12 1.80D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 3.28D-14 1.36D-08. 1 vectors produced by pass 10 Test12= 1.93D-14 1.39D-09 XBig12= 2.31D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 536 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.628 -1.940 112.264 2.840 -3.755 84.011 190.006 -2.013 133.108 0.436 -6.492 98.770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C H H H H C C C C C H H H H H H C H H O 13 13 13 13 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 13 1 1 17 -0.23398 0.08666 0.07382 -0.02123 -0.00681 -0.00749 0.00215 -0.00023 -0.00382 -0.00324 -0.00441 -0.00370 -0.17784 0.00015 0.00010 0.00027 0.00022 0.00012 0.00004 -0.02853 0.00800 0.00694 0.02517 -131.52160 48.71143 41.49128 -11.93222 -15.21287 -16.74284 4.80700 -0.50303 -2.14604 -1.82376 -2.47605 -2.07960 -99.96257 0.32920 0.21601 0.59837 0.48867 0.25954 0.08611 -16.03900 17.87469 15.50356 -7.62761 -46.93018 17.38145 14.80512 -4.25771 -5.42833 -5.97426 1.71526 -0.17949 -0.76576 -0.65076 -0.88352 -0.74205 -35.66913 0.11747 0.07708 0.21351 0.17437 0.09261 0.03073 -5.72311 6.37813 5.53206 -2.72172 -43.87088 16.24839 13.84000 -3.98016 -5.07447 -5.58481 1.60344 -0.16779 -0.71584 -0.60834 -0.82592 -0.69368 -33.34393 0.10981 0.07205 0.19959 0.16300 0.08657 0.02872 -5.35004 5.96235 5.17143 -2.54430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.226214 -0.048481 -0.069499 -0.013010 -0.012065 -0.011670 -0.000014 0.003370 0.145780 -0.040583 -0.050082 -0.030442 -0.419545 0.002000 0.002602 0.001493 0.001900 0.002076 0.002758 -0.013257 0.002651 0.000753 0.142929 0.229773 -0.153933 -0.158008 0.006410 0.000783 0.002860 0.000967 -0.001562 -0.071905 0.018195 0.029492 0.013882 0.209776 0.002093 -0.005498 0.000987 -0.001069 0.002397 -0.005898 0.005924 -0.000717 0.000233 -0.052844 -0.003558 0.202413 0.227506 0.006600 0.011282 0.008810 -0.000952 -0.001808 -0.073875 0.022388 0.020591 0.016560 0.209769 -0.004093 0.002897 -0.002480 -0.000831 -0.004474 0.003140 0.007332 -0.001935 -0.000987 -0.090084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 -0.013287 -0.096034 0.086857 0.006932 -0.018428 0.019938 -0.000961 0.001674 -0.006345 -0.002653 -0.000198 0.006464 0.019076 -0.001573 -0.004515 -0.002295 0.003258 0.001052 0.004370 -0.000545 -0.001509 -0.000378 -0.055357 -0.003310 -0.229488 0.217677 0.000157 0.002820 -0.003799 0.002993 0.000527 -0.009433 0.002692 0.000644 0.005776 0.016042 0.004664 -0.000820 -0.003887 -0.003347 0.004395 -0.000233 0.009565 0.000731 -0.002915 0.012541 -0.048978 0.136696 0.140256 0.000086 -0.012975 -0.011460 0.001153 0.001550 0.000332 0.003872 0.001008 -0.004601 -0.000798 0.003775 -0.001640 -0.004845 0.005306 -0.003139 -0.000099 -0.002439 -0.000438 0.001308 -0.002627 0.9993 0.0314 0.0217 -0.0275 0.196 0.9802 -0.0265 0.9801 -0.1968 -0.2267 -0.0133 0.24 -30.422 -1.779 32.201 -10.855 -0.635 11.49 -10.148 -0.594 10.741 1 C 13 0.5 0.866 -0.0088 0.7118 -0.4052 0.5738 -0.4933 0.2931 0.819 -0.2108 -0.1788 0.3896 -28.283 -23.994 52.277 -10.092 -8.562 18.654 -9.434 -8.003 17.438 2 C 13 -0.4513 0.8903 -0.0607 0.7692 0.3536 -0.5323 0.4525 0.2869 0.8444 -0.2116 -0.1802 0.3918 -28.393 -24.182 52.576 -10.132 -8.629 18.76 -9.471 -8.066 17.537 3 C 13 0.9523 -0.305 -0.0057 -0.014 -0.0621 0.998 0.3047 0.9503 0.0634 -0.0152 0.0066 0.0086 -2.044 0.885 1.159 -0.729 0.316 0.414 -0.682 0.295 0.387 4 C 13 0.7774 0.61 0.1536 -0.5101 0.4683 0.7215 0.3682 -0.6392 0.6752 -0.026 9.0E-4 0.0251 -13.855 0.462 13.394 -4.944 0.165 4.779 -4.622 0.154 4.468 5 H 1 0.7973 -0.5938 -0.1085 0.421 0.4181 0.805 0.4326 0.6874 -0.5833 -0.026 9.0E-4 0.0251 -13.874 0.465 13.41 -4.951 0.166 4.785 -4.628 0.155 4.473 6 H 1 -0.6213 -0.2909 0.7276 -0.2017 0.9566 0.2103 0.7572 0.0161 0.653 -0.004 0.0014 0.0025 -2.118 0.759 1.359 -0.756 0.271 0.485 -0.706 0.253 0.453 7 H 1 -0.1252 0.7175 -0.6852 -0.344 0.6164 0.7083 0.9306 0.3244 0.1696 -0.0033 -7.0E-4 0.004 -1.779 -0.382 2.161 -0.635 -0.136 0.771 -0.593 -0.127 0.721 8 H 1 0.042 -0.0273 0.9987 0.0302 0.9992 0.026 0.9987 -0.0291 -0.0428 -0.0743 -0.0721 0.1464 -9.968 -9.674 19.641 -3.557 -3.452 7.009 -3.325 -3.227 6.552 9 C 13 0.9978 0.0478 -0.0454 -0.0642 0.861 -0.5046 0.015 0.5064 0.8622 -0.0408 0.0161 0.0247 -5.479 2.164 3.316 -1.955 0.772 1.183 -1.828 0.722 1.106 10 C 13 1.0 0.0026 -0.0091 0.0094 -0.111 0.9938 -0.0016 0.9938 0.111 -0.0501 0.0205 0.0296 -6.721 2.749 3.973 -2.398 0.981 1.418 -2.242 0.917 1.325 11 C 13 0.98 -0.1505 -0.1303 0.1983 0.7951 0.5732 0.0173 -0.5876 0.809 -0.0322 0.0122 0.02 -4.321 1.634 2.687 -1.542 0.583 0.959 -1.441 0.545 0.896 12 C 13 0.9992 -0.0303 -0.0255 0.0386 0.6026 0.7971 0.0088 0.7975 -0.6033 -0.4205 0.2099 0.2106 -56.431 28.172 28.259 -20.136 10.053 10.084 -18.823 9.397 9.426 13 C 13 -0.4322 -0.3672 0.8236 -0.4859 0.8642 0.1304 0.7597 0.3438 0.552 -0.0082 0.0035 0.0047 -4.388 1.892 2.496 -1.566 0.675 0.891 -1.464 0.631 0.832 14 H 1 0.4028 0.8997 0.1684 -0.0176 -0.1764 0.9842 0.9151 -0.3994 -0.0552 -0.0078 0.0032 0.0046 -4.176 1.71 2.466 -1.49 0.61 0.88 -1.393 0.57 0.823 15 H 1 0.4278 0.5102 0.7461 0.8475 -0.5134 -0.1349 0.3141 0.69 -0.6521 -0.008 0.0035 0.0045 -4.28 1.869 2.412 -1.527 0.667 0.861 -1.428 0.623 0.804 16 H 1 -0.4136 0.6483 -0.6392 0.875 0.477 -0.0824 -0.2515 0.5934 0.7646 -0.0084 0.004 0.0044 -4.471 2.129 2.341 -1.595 0.76 0.835 -1.491 0.71 0.781 17 H 1 -0.416 0.3081 0.8556 0.486 0.8705 -0.0771 0.7686 -0.3837 0.5119 -0.0077 0.0033 0.0045 -4.13 1.741 2.389 -1.474 0.621 0.853 -1.378 0.581 0.797 18 H 1 -0.3849 0.923 1.0E-4 0.1552 0.0646 0.9858 0.9098 0.3795 -0.1681 -0.0077 0.0031 0.0046 -4.119 1.652 2.467 -1.47 0.59 0.88 -1.374 0.551 0.823 19 H 1 0.9301 -0.0169 -0.367 0.1514 0.9279 0.3408 0.3347 -0.3726 0.8655 -0.017 0.0049 0.0121 -2.284 0.663 1.621 -0.815 0.237 0.578 -0.762 0.221 0.541 20 C 13 -0.0789 0.2228 0.9717 0.3823 0.9069 -0.1769 0.9206 -0.3576 0.1567 -0.0021 -0.0013 0.0034 -1.117 -0.676 1.794 -0.399 -0.241 0.64 -0.373 -0.226 0.598 21 H 1 0.5478 -0.2347 0.803 0.414 0.9101 -0.0164 0.727 -0.3414 -0.5958 -0.0034 0.0 0.0033 -1.791 0.02 1.771 -0.639 0.007 0.632 -0.598 0.007 0.591 22 H 1 -5.89071317e-01 -1.39343481e-01 2.06860100e-01 2.00627877e+02 -1.94045468e+00 1.12264471e+02 2.84049516e+00 -3.75516101e+00 8.40108816e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 1 1 1 1 6 6 6 6 6 1 1 1 1 1 1 6 1 1 8 0.028707498 -0.000545558 0.001925277 -0.008869012 0.003439730 0.001610514 -0.009500729 -0.004260406 -0.000891574 -0.001961087 0.001323394 0.002795681 0.001304654 0.000966009 -0.002007257 0.001207890 -0.001007742 0.002176456 0.000218024 0.000246089 0.000058335 -0.000375051 -0.000104113 -0.000351310 -0.025625470 0.000260771 -0.000803586 -0.001260745 -0.000976458 -0.000808497 -0.000735497 0.000203073 0.001700495 -0.001403886 0.000797992 -0.000794876 0.017057235 0.000313351 -0.000437560 0.000032609 -0.000016400 0.000077562 0.000322798 0.000001885 -0.000026723 0.000167509 0.000036242 0.000001270 0.000051373 -0.000083287 -0.000001569 0.000082960 0.000041920 0.000045807 0.000216042 -0.000005027 -0.000061693 -0.000299617 -0.000836126 -0.004152575 -0.001146372 -0.000055703 0.000330412 0.000961330 -0.000314731 -0.000254520 0.000847545 0.000575093 -0.000130070 0.028707498 0.005435322 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.1778 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.66D+02 9.93D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.90D+01 1.31D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.55D+00 2.08D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.68D-02 3.93D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 6.77D-04 3.38D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 7.81D-06 2.57D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 6.62D-08 2.87D-05. 38 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 5.16D-10 2.60D-06. 8 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 4.14D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 3.47D-14 1.28D-08. 1 vectors produced by pass 10 Test12= 1.93D-14 1.39D-09 XBig12= 2.56D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 533 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1385 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.68D+02 9.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 4.99D+01 1.33D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.54D+00 2.01D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-02 4.20D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 6.57D-04 3.58D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 7.59D-06 2.58D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 6.38D-08 2.76D-05. 39 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D-10 2.57D-06. 8 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 3.99D-12 1.65D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 3.36D-14 1.26D-08. 1 vectors produced by pass 10 Test12= 1.93D-14 1.39D-09 XBig12= 2.50D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 534 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1380 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.68D+02 9.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D+01 1.33D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.54D+00 2.01D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-02 4.23D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 6.57D-04 3.58D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 7.58D-06 2.58D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 6.38D-08 2.76D-05. 39 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D-10 2.57D-06. 8 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 3.99D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 3.36D-14 1.25D-08. 1 vectors produced by pass 10 Test12= 1.93D-14 1.39D-09 XBig12= 2.50D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 534 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1380 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.68D+02 9.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D+01 1.33D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.54D+00 2.01D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-02 4.22D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 6.57D-04 3.58D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 7.58D-06 2.58D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 6.38D-08 2.76D-05. 39 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D-10 2.57D-06. 8 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 3.99D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 3.36D-14 1.26D-08. 1 vectors produced by pass 10 Test12= 1.93D-14 1.39D-09 XBig12= 2.50D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 534 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -462.583614534587 -462.649963228994 -0.066348694407 -462.728691454535 -0.078728225541 -462.743762696564 -0.015071242030 -462.746323058941 -0.002560362377 -462.748323279294 -0.002000220353 -462.748855959293 -0.000532680000 -462.749269413046 -0.000413453752 -462.749636327094 -0.000366914048 -462.749918287088 -0.000281959994 -462.750110633400 -0.000192346313 -462.750182017370 -0.000071383970 -462.750224659678 -0.000042642308 -462.750244998848 -0.000020339170 -462.750247729895 -0.000002731047 -462.750248019685 -0.000000289790 -462.750248032681 -0.000000012996 -462.750248034763 -0.000000002081 -462.750248035358 -0.000000000595 -462.750248035476 -0.000000000118 -462.750248035500 -0.000000000025 -462.750248035513 -0.000000000013 -462.750248035511 0.000000000002 -462.750248035509 0.000000000002 -462.750248036 24 0.1380 4.578287146386e+02 -2.233847838382e+03 7.328205858414e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118402 LenY= 3221067336 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. 0.1380 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.68D+02 9.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D+01 1.33D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.54D+00 2.01D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-02 4.23D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 6.57D-04 3.58D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 7.58D-06 2.58D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 6.38D-08 2.76D-05. 39 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D-10 2.57D-06. 8 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 3.99D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 3.36D-14 1.26D-08. 1 vectors produced by pass 10 Test12= 1.93D-14 1.39D-09 XBig12= 2.50D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.57 Bohr**3. 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4427.85 4514.83 4516.89 4521.23 4526.60 4614.11 4616.47 4659.50 4661.85 4664.67 0.190752 0.201081 0.202025 0.152356 -462.559496 -462.549167 -462.548223 -462.597892 126.180 38.439 104.536 0.000 0.000 0.000 0.889 2.981 40.888 0.889 2.981 30.190 124.402 32.478 33.458 1 0.593 1.987 8.098 2 0.595 1.979 4.937 3 0.601 1.959 3.760 4 0.617 1.905 2.705 5 0.624 1.885 2.486 6 0.636 1.845 2.166 7 0.646 1.813 1.972 8 0.712 1.616 1.262 9 0.795 1.396 0.845 10 0.897 1.157 0.561 11 0.899 1.154 0.558 12 0.944 1.059 0.472 0.833878e-70 -70.078898 -161.362625 0.458008e+18 17.660873 40.665663 0.133205e-83 -83.875481 -193.130432 1 0.216477e+02 1.335412 3.074899 2 0.439340e+01 0.642801 1.480103 3 0.240654e+01 0.381393 0.878191 4 0.137596e+01 0.138605 0.319150 5 0.121925e+01 0.086093 0.198235 6 0.101654e+01 0.007125 0.016405 7 0.906350e+00 -0.042704 -0.098329 8 0.567141e+00 -0.246309 -0.567147 9 0.400035e+00 -0.397902 -0.916203 10 0.291821e+00 -0.534884 -1.231616 11 0.290462e+00 -0.536911 -1.236283 12 0.257747e+00 -0.588806 -1.355775 0.731627e+04 3.864290 8.897856 1 0.221535e+02 1.345442 3.097994 2 0.492176e+01 0.692120 1.593666 3 0.295793e+01 0.470989 1.084491 4 0.196399e+01 0.293139 0.674977 5 0.181779e+01 0.259544 0.597621 6 0.163285e+01 0.212947 0.490328 7 0.153512e+01 0.186142 0.428608 8 0.125607e+01 0.099016 0.227992 9 0.114033e+01 0.057032 0.131321 10 0.107893e+01 0.032993 0.075969 11 0.107825e+01 0.032718 0.075335 12 0.106252e+01 0.026339 0.060648 0.100000e+01 0.000000 0.000000 0.708333e+08 7.850237 18.075839 0.883784e+06 5.946346 13.691968 t_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4192 -0.3403 0.5572 1.5622 -76.7798 -59.4899 -63.6546 -0.3958 2.5278 -0.9326 -10.1384 7.1515 2.9869 -0.3958 2.5278 -0.9326 28.3519 -0.1594 -2.8172 8.1344 -2.8654 6.7305 -2.2493 -0.7728 -0.4885 1.0656 -2391.3834 -433.6277 -220.8609 1.8292 25.0551 4.5727 -8.2007 -0.2072 1.0238 -380.7368 -371.7179 -108.3830 3.7746 -5.6230 -2.5587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -462.750248 0.138005 0. 0.006632 6.019E-9 7.24E-7 0.190752 0.2010806 -462.5491675 -462.5482233 -462.5978919 C01 [X(C10H12O1)] 0.5579493 -0.1370222 -0.2182903 -0.5927541 0.0408162 0.0304408 -0.0676672 0.3944928 -0.0040712 -0.0446673 -0.298357 -0.1147377 0.3580882 0.0742315 0.1209194 0.3779785 -0.3494751 0.1228016 -0.2635462 0.451457 -0.1235791 0.4577012 -0.0871988 -0.0900809 -0.0287931 -0.2733831 0.1366976 -0.0384973 0.2774743 -0.1372243 1.0059808 -0.0670959 -0.1074229 -0.1099646 0.4452907 -0.1869799 0.1544345 -0.2659108 0.4615798 -0.0951739 -0.0230615 -0.0634726 -0.0914163 0.0454662 -0.0576559 0.0774924 -0.1738859 0.0649768 -0.0615186 0.0422326 0.0412826 0.0910059 0.0300209 -0.0565039 -0.075083 -0.1506189 0.0833889 -0.0283708 0.0085005 0.0087834 -0.091027 0.0249681 -0.0641566 -0.08851 0.0605935 -0.175131 -0.0138431 0.1075239 0.012075 0.0986144 -0.0818329 -0.0063248 0.0521526 -0.0315427 0.055776 0.1577975 -0.0375673 -0.0080488 -0.0218894 -0.1063855 -0.0047925 0.0753275 -0.031258 -0.0933846 0.6364003 0.0767505 0.0374989 0.3306221 0.1256312 0.0415445 0.1290834 0.0445743 0.0677454 0.6356006 -0.0250823 -0.0538888 0.0174996 0.0425481 0.0063297 -0.3838372 0.0178989 0.141371 0.589694 -0.020773 0.0409229 -0.2876795 0.115754 -0.0588901 0.1992261 -0.0418018 0.0908849 -2.7249001 -0.0189254 -0.0227836 -0.0448374 -0.0137892 0.0043038 0.0117704 0.0441359 -0.0150067 0.0738507 0.0064934 0.0070741 -0.0185694 0.037403 0.0098766 -0.0202051 -0.0395922 -0.0627738 0.0667567 0.0294839 -0.0072577 -0.0199764 -0.0375462 0.0164427 -0.0107223 0.0666517 0.0106427 0.07609 0.0178646 -0.0168081 -0.0000102 -0.0241052 0.0785979 0.0237122 0.020429 -0.0003811 0.0712108 -0.0108541 -0.0063529 0.0125268 -0.037942 -0.076398 0.0251495 -0.0173409 0.0114853 0.0809882 -0.0005858 0.0073029 0.0153774 0.0392383 -0.0237344 -0.0251906 0.0300012 -0.0673654 0.0730192 -0.0192339 -0.0064504 0.0276577 -0.0513695 -0.0075952 -0.0044693 -0.065097 0.0222844 0.4934674 -0.0464996 0.0404233 0.000435 0.4865302 -0.0480989 -0.0204247 -0.0306911 0.366884 -0.0511433 -0.088347 -0.0580595 -0.0964756 -0.078016 -0.0410626 -0.0572879 -0.100671 -0.0599136 -0.0559188 -0.0604426 0.0068624 0.0368013 0.0012206 0.0632823 0.1419966 0.1344796 -0.08306 -1.1530229 0.1017701 0.0870406 -0.1302127 -0.7347194 0.1563872 0.1420956 0.0990718 -0.4444618 194.5011558|2.1461224|113.1504467|2.5994044|3.5944035|84.0560724 -0.000000048 -0.000000291 -0.000000026 -0.000000603 -0.000000582 0.000000143 0.000000578 -0.000000525 -0.000000219 -0.000000462 -0.000001132 0.000000075 -0.000000968 -0.000000500 0.000000291 0.000000942 -0.000000243 -0.000000348 -0.000000407 -0.000001019 0.000000045 -0.000000952 -0.000001457 0.000000188 0.000000031 0.000000674 0.000000073 -0.000000566 0.000000944 0.000000262 0.000000085 0.000001214 0.000000095 0.000000457 0.000000973 -0.000000062 -0.000000039 0.000001442 0.000000146 -0.000000668 0.000000788 0.000000291 -0.000000986 0.000001011 0.000000424 -0.000000292 0.000001313 0.000000204 0.000000540 0.000001323 -0.000000060 0.000000402 0.000000774 -0.000000073 0.000000942 0.000001012 -0.000000239 0.000000510 -0.000001295 -0.000000268 0.000000849 -0.000001405 -0.000000422 0.000000727 -0.000001492 -0.000000389 -0.000000073 -0.000001528 -0.000000131 136.1064 AuxInfo=1/0/N:1;2;3;4;9;10;11;12;13;20;23;5;6;7;8;14;15;16;17;18;19;21;22/rA:23nC0C0C0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5262,.0112,-.0412;-1.0849,1.219,.1042;-1.1174,-1.1702,-.2426;-2.52,1.1423,-.3626;-.7213,2.0076,.7677;-.7103,-1.9865,-.8442;-2.5802,.9884,-1.4571;-3.0952,2.0405,-.1007;1.5667,-.0268,.0291;2.3333,1.1532,.5868;2.3365,-.0849,-1.2753;2.404,-1.0739,.727;3.1589,.0241,-.0047;2.3502,1.2731,1.6744;2.2776,2.0906,.0242;2.2811,.7954,-1.9231;2.3536,-1.0417,-1.8063;2.419,-1.0563,1.821;2.4183,-2.0766,.2883;-2.5715,-1.2051,.1989;-3.1115,-1.7948,-.5699;-2.7239,-1.7144,1.1658;-3.1529,.0702,.331; Gaussian 16 GINC-N7362 ZW519 H-TS-cyclohexadiene-O-2-fo-2_1_tight_redo ES64L-G16RevC.02 63 C1[X(C10H12O)] 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 0 136.1064 AuxInfo=1/0/N:1;2;3;4;9;10;11;12;13;20;23;5;6;7;8;14;15;16;17;18;19;21;22/rA:23nC0C0C0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.5262,.0112,-.0412;-1.0849,1.219,.1042;-1.1174,-1.1702,-.2426;-2.52,1.1423,-.3626;-.7213,2.0076,.7677;-.7103,-1.9865,-.8442;-2.5802,.9884,-1.4571;-3.0952,2.0405,-.1007;1.5667,-.0268,.0291;2.3333,1.1532,.5868;2.3365,-.0849,-1.2753;2.404,-1.0739,.727;3.1589,.0241,-.0047;2.3502,1.2731,1.6744;2.2776,2.0906,.0242;2.2811,.7954,-1.9231;2.3536,-1.0417,-1.8063;2.419,-1.0563,1.821;2.4183,-2.0766,.2883;-2.5715,-1.2051,.1989;-3.1115,-1.7948,-.5699;-2.7239,-1.7144,1.1658;-3.1529,.0702,.331; H-TS-cyclohexadiene-O-2-fo-2_1_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 12 12 12 12 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 1 0 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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/9545136.1.houk_pod_xgold.q/Gau-30714.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 R25 R26 1 1 1 2 2 3 3 4 4 4 9 9 9 9 10 10 10 11 11 11 12 12 12 20 20 20 2 3 9 4 5 6 20 7 8 23 10 11 12 13 13 14 15 13 16 17 13 18 19 21 22 23 1.3387 1.3363 2.0944 1.5111 1.0928 1.0926 1.5201 1.1068 1.0983 1.4252 1.5136 1.5157 1.5115 1.5934 1.5186 1.0944 1.0947 1.5175 1.0944 1.0944 1.5201 1.0943 1.0946 1.1092 1.1034 1.4077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A44 A45 A46 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 1 1 1 10 10 11 9 9 13 13 14 9 9 13 13 16 9 9 13 13 18 10 10 11 3 3 3 21 21 22 4 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 20 20 20 20 20 20 23 3 9 9 4 5 5 6 20 20 7 8 23 8 23 23 10 11 12 11 12 12 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 11 12 12 21 22 23 22 23 23 20 129.0015 115.4521 115.5397 108.4847 125.3159 122.6953 125.3513 113.5615 119.943 111.3531 112.467 108.0351 108.7321 110.6386 105.4629 120.2875 118.6404 125.5632 95.149 95.1292 95.1319 117.3493 116.9018 117.3934 117.657 114.6923 116.9272 117.3185 117.7351 117.4228 114.6366 117.2625 117.1817 117.571 117.5373 114.532 94.8678 94.5655 94.7048 106.0588 113.3995 113.6775 107.1403 110.2172 106.1938 116.8976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 1 1 9 9 13 13 14 14 -1 -2 180.6872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.4936 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 D57 D58 D59 D60 D61 D62 3 3 9 9 2 2 9 9 2 2 2 3 3 3 1 1 1 5 5 5 1 1 1 6 6 6 2 7 8 1 1 11 11 12 12 1 1 10 10 12 12 1 1 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 3 21 22 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 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 20 20 20 2 2 2 2 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 20 20 20 20 20 20 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 4 5 4 5 6 20 6 20 10 11 12 10 11 12 7 8 23 7 8 23 21 22 23 21 22 23 20 20 20 14 15 14 15 14 15 16 17 16 17 16 17 18 19 18 19 18 19 11 12 11 12 10 12 10 12 10 11 10 11 4 4 4 -15.2392 143.9632 163.7717 -37.0259 145.9471 -21.7376 -33.0631 159.2522 16.2006 -99.7373 139.215 -164.6513 79.4108 -41.6368 -68.3684 169.3006 53.32 131.7692 9.4382 -106.5424 140.4545 -102.2406 19.1965 -27.964 89.3409 -149.222 -57.3611 64.7677 -177.8293 76.0521 -66.1158 -156.3617 61.4705 -60.7227 157.1095 67.2859 -74.7702 -61.4838 156.4601 -157.1203 60.8236 -72.3285 69.8291 61.037 -156.8055 156.6915 -61.1509 156.1946 61.0667 -60.4105 -155.5385 60.4808 155.4813 -156.0629 -61.0623 -60.8277 -156.1057 155.9963 60.7184 20.4877 -98.4179 145.8613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.08466 0.00010 0.00249 0.00309 0.00643 0.00759 0.00806 0.01108 0.01687 0.02001 0.02662 0.02804 0.02823 0.03068 0.03128 0.03132 0.03677 0.03835 0.03862 0.05184 0.05711 0.05751 0.05757 0.05849 0.06265 0.07404 0.07526 0.07759 0.09043 0.09430 0.09813 0.09996 0.10423 0.10672 0.11419 0.12939 0.13888 0.14119 0.15706 0.15788 0.20328 0.21754 0.25602 0.27362 0.27425 0.27687 0.30365 0.30829 0.31662 0.32794 0.33934 0.35282 0.35493 0.35773 0.35879 0.35902 0.36004 0.36048 0.36065 0.36308 0.36360 0.53586 0.55459 R3 R14 A1 R1 R2 1 0.83626 -0.22075 0.18990 -0.11658 -0.11451 A8 A4 D26 A2 A3 Angle between quadratic step and forces= 84.16 degrees. 1 2 0.00002752 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 R25 R26 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 A44 A45 A46 A47 A48 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 D57 D58 D59 D60 D61 D62 2.52979 2.52533 3.95786 2.85561 2.06517 2.06480 2.87254 2.09159 2.07543 2.69321 2.86023 2.86429 2.85629 3.01100 2.86982 2.06804 2.06866 2.86758 2.06809 2.06819 2.87260 2.06794 2.06849 2.09606 2.08521 2.66026 2.25150 2.01502 2.01655 1.89341 2.18718 2.14144 2.18779 1.98202 2.09340 1.94348 1.96292 1.88557 1.89773 1.93101 1.84067 2.09941 2.07067 2.19149 1.66066 1.66032 1.66036 2.04813 2.04032 2.04890 2.05350 2.00176 2.04077 2.04759 2.05486 2.04941 2.00079 2.04662 2.04521 2.05200 2.05141 1.99896 1.65576 1.65048 1.65291 1.85108 1.97920 1.98405 1.86995 1.92365 1.85343 2.04025 3.15359 3.22002 -0.26597 2.51263 2.85836 -0.64622 2.54726 -0.37939 -0.57706 2.77948 0.28275 -1.74074 2.42976 -2.87371 1.38598 -0.72670 -1.19325 2.95485 0.93061 2.29981 0.16473 -1.85952 2.45139 -1.78444 0.33504 -0.48806 1.55929 -2.60441 -1.00114 1.13041 -3.10371 1.32736 -1.15394 -2.72903 1.07286 -1.05981 2.74208 1.17436 -1.30499 -1.07309 2.73074 -2.74227 1.06157 -1.26237 1.21875 1.06530 -2.73677 2.73478 -1.06729 2.72611 1.06581 -1.05436 -2.71466 1.05559 2.71366 -2.72381 -1.06574 -1.06164 -2.72456 2.72265 1.05974 0.35758 -1.71772 2.54576 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.52979 2.52533 3.95785 2.85561 2.06517 2.06480 2.87254 2.09159 2.07543 2.69321 2.86023 2.86429 2.85629 3.01100 2.86982 2.06804 2.06866 2.86758 2.06809 2.06819 2.87260 2.06794 2.06849 2.09606 2.08521 2.66026 2.25150 2.01502 2.01655 1.89341 2.18718 2.14144 2.18779 1.98202 2.09340 1.94348 1.96292 1.88557 1.89773 1.93101 1.84067 2.09942 2.07066 2.19149 1.66066 1.66032 1.66036 2.04813 2.04032 2.04890 2.05350 2.00176 2.04077 2.04759 2.05486 2.04941 2.00079 2.04662 2.04521 2.05200 2.05141 1.99896 1.65576 1.65048 1.65291 1.85108 1.97920 1.98405 1.86995 1.92365 1.85343 2.04025 3.15359 3.22002 -0.26597 2.51263 2.85835 -0.64623 2.54726 -0.37939 -0.57706 2.77948 0.28271 -1.74079 2.42972 -2.87375 1.38593 -0.72674 -1.19325 2.95485 0.93061 2.29981 0.16473 -1.85952 2.45139 -1.78444 0.33504 -0.48806 1.55929 -2.60441 -1.00114 1.13041 -3.10371 1.32736 -1.15393 -2.72903 1.07286 -1.05981 2.74208 1.17436 -1.30498 -1.07309 2.73074 -2.74227 1.06157 -1.26238 1.21874 1.06530 -2.73677 2.73478 -1.06729 2.72611 1.06581 -1.05436 -2.71466 1.05559 2.71366 -2.72381 -1.06574 -1.06164 -2.72456 2.72265 1.05974 0.35758 -1.71772 2.54576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000091 0.000028 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.002468e-13 Optimization completed on the basis of negligible forces. -- 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 R25 R26 1 1 1 2 2 3 3 4 4 4 9 9 9 9 10 10 10 11 11 11 12 12 12 20 20 20 2 3 9 4 5 6 20 7 8 23 10 11 12 13 13 14 15 13 16 17 13 18 19 21 22 23 1.3387 1.3363 2.0944 1.5111 1.0928 1.0926 1.5201 1.1068 1.0983 1.4252 1.5136 1.5157 1.5115 1.5934 1.5186 1.0944 1.0947 1.5175 1.0944 1.0944 1.5201 1.0943 1.0946 1.1092 1.1034 1.4077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 2 2 3 1 1 4 1 1 6 2 2 2 7 7 8 1 1 1 10 10 11 9 9 13 13 14 9 9 13 13 16 9 9 13 13 18 10 10 11 3 3 3 21 21 22 4 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 20 20 20 20 20 20 23 3 9 9 4 5 5 6 20 20 7 8 23 8 23 23 10 11 12 11 12 12 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 11 12 12 21 22 23 22 23 23 20 129.0015 115.4521 115.5397 108.4847 125.3159 122.6953 125.3513 113.5615 119.943 111.3531 112.467 108.0351 108.7321 110.6386 105.4629 120.2875 118.6404 125.5632 95.149 95.1292 95.1319 117.3493 116.9018 117.3934 117.657 114.6923 116.9272 117.3185 117.7351 117.4228 114.6366 117.2625 117.1817 117.571 117.5373 114.532 94.8678 94.5655 94.7048 106.0588 113.3995 113.6775 107.1403 110.2172 106.1938 116.8976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 1 9 13 14 -1 180.6872 -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 D56 D57 D58 D59 D60 D61 3 3 9 9 2 2 9 9 2 2 2 3 3 3 1 1 1 5 5 5 1 1 1 6 6 6 2 7 8 1 1 11 11 12 12 1 1 10 10 12 12 1 1 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 3 21 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 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 20 20 2 2 2 2 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 20 20 20 20 20 20 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 23 23 4 5 4 5 6 20 6 20 10 11 12 10 11 12 7 8 23 7 8 23 21 22 23 21 22 23 20 20 20 14 15 14 15 14 15 16 17 16 17 16 17 18 19 18 19 18 19 11 12 11 12 10 12 10 12 10 11 10 11 4 4 -15.2392 143.9632 163.7717 -37.0259 145.9471 -21.7376 -33.0631 159.2522 16.2006 -99.7373 139.215 -164.6513 79.4108 -41.6368 -68.3684 169.3006 53.32 131.7692 9.4382 -106.5424 140.4545 -102.2406 19.1965 -27.964 89.3409 -149.222 -57.3611 64.7677 -177.8293 76.0521 -66.1158 -156.3617 61.4705 -60.7227 157.1095 67.2859 -74.7702 -61.4838 156.4601 -157.1203 60.8236 -72.3285 69.8291 61.037 -156.8055 156.6915 -61.1509 156.1946 61.0667 -60.4105 -155.5385 60.4808 155.4813 -156.0629 -61.0623 -60.8277 -156.1057 155.9963 60.7184 20.4877 -98.4179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 214 A 214 359 225 40 40 580.4615198509 23 23 23 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 -0.0132299845 0.000000 1.338707 0.000000 1.336348 2.414481 0.000000 2.314819 1.511123 2.707357 0.000000 2.162847 1.092842 3.357953 2.293882 0.000000 2.160867 3.363747 1.092643 3.646415 4.307041 0.000000 2.679290 2.174060 2.876534 1.106821 3.073077 3.566778 0.000000 3.274392 2.181315 3.773702 1.098268 2.527950 4.738896 1.792205 0.000000 2.094407 2.930628 2.930144 4.268714 3.149431 3.128604 4.520627 5.101355 0.000000 3.142446 3.452700 4.241838 4.945340 3.176958 4.600959 5.324154 5.543297 1.513568 0.000000 3.118832 3.912674 3.764830 5.091680 4.231103 3.617376 5.035769 5.949823 1.515717 2.236082 0.000000 3.217674 4.221097 3.653704 5.508655 4.389120 3.605632 5.819394 6.373830 1.511485 2.232605 2.234241 0.000000 3.685267 4.410145 4.446306 5.799059 4.425660 4.440530 5.998041 6.571812 1.593351 1.518641 1.517460 1.520115 0.000000 3.578993 3.777356 4.654963 5.280725 3.285663 5.131753 5.847726 5.778584 2.238403 1.094361 3.247296 2.531543 2.243482 0.000000 3.491325 3.474539 4.714881 4.905748 3.090800 5.128795 5.196834 5.374461 2.233514 1.094689 2.534717 3.244056 2.246764 1.843061 0.000000 3.469456 3.952085 4.270531 5.060250 4.209986 4.225122 4.887350 5.811677 2.235500 2.535813 1.094385 3.245391 2.246347 3.629778 2.338715 0.000000 3.537926 4.536929 3.809095 5.532310 5.037680 3.347513 5.346546 6.488329 2.240047 3.247244 1.094437 2.533934 2.242815 4.180105 3.628743 1.842295 0.000000 3.644344 4.516818 4.095984 5.830629 4.511974 4.214377 6.318086 6.609771 2.235486 2.532347 3.246208 1.094304 2.246801 2.335028 3.626556 4.179344 3.627908 0.000000 3.624531 4.813233 3.688391 5.930632 5.173698 3.328489 6.117620 6.892056 2.234793 3.244693 2.533498 1.094598 2.246649 3.625800 4.177962 3.627385 2.337154 1.841283 0.000000 2.391755 2.845214 1.520085 2.414166 3.750729 2.272129 2.748359 3.301197 4.306094 5.456113 5.245669 5.005221 5.864320 5.704555 5.865676 5.661497 5.320154 5.249617 5.066144 0.000000 3.197662 3.693837 2.115127 3.003217 4.686154 2.424379 2.969085 3.863944 5.036922 6.298746 5.753477 5.711620 6.553315 6.654238 6.670209 6.133537 5.653589 6.070236 5.603076 1.109186 0.000000 3.043771 3.523953 2.204658 3.246312 4.245210 2.858035 3.768973 3.980120 4.748640 5.842377 5.849962 5.186348 6.244968 5.910166 6.387195 6.394546 5.921682 5.226002 5.229057 1.103443 1.780251 0.000000 2.653690 2.376587 2.451759 1.425185 3.139623 3.402521 2.090024 2.017913 4.730319 5.597969 5.721754 5.687325 6.320948 5.791081 5.802349 5.927518 6.010496 5.876689 5.970696 1.407747 2.071536 2.016376 0.000000 C10H12O 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 0 136.1064 AuxInfo=1/0/N:1;2;3;4;9;10;11;12;13;20;23;5;6;7;8;14;15;16;17;18;19;21;22/rA:23nC0C0C0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5237,.0115,.0421;1.0827,1.2171,-.1195;1.1145,-1.1669,.2613;2.5171,1.1471,.3509;.7204,1.9962,-.7948;.7064,-1.9745,.8737;2.5752,1.0087,1.4475;3.0927,2.0415,.0772;-1.569,-.0274,-.0314;-2.3346,1.1445,-.6072;-2.3412,-.0669,1.2723;-2.4051,-1.0843,-.7159;-3.1613,.0239,-.0013;-2.3495,1.2489,-1.6965;-2.2799,2.0898,-.0579;-2.2868,.8225,1.9076;-2.3592,-1.0162,1.8167;-2.4181,-1.0824,-1.8101;-2.4202,-2.0808,-.263;2.5695,-1.2081,-.1771;3.1081,-1.7868,.601;2.7235,-1.7311,-1.1364;3.1512,.0652,-.3262; 2.7608986 0.6182333 0.5649900 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= 225 225 225 225 225 MxSgAt= 23 MxSgA2= 23. 1 open 1 1 1 -462.750248035512 -462.750248036 1 0.1380 4.578287142399e+02 -2.233847838909e+03 7.328205867667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221118402 LenY= 3221067336 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. 0.1380 Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111 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. 6911 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1076130423. 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= 23005 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.93D-14 1.39D-09 XBig12= 2.68D+02 9.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D+01 1.33D+00. 69 vectors produced by pass 2 Test12= 1.93D-14 1.39D-09 XBig12= 1.54D+00 2.01D-01. 69 vectors produced by pass 3 Test12= 1.93D-14 1.39D-09 XBig12= 3.54D-02 4.23D-02. 69 vectors produced by pass 4 Test12= 1.93D-14 1.39D-09 XBig12= 6.57D-04 3.58D-03. 69 vectors produced by pass 5 Test12= 1.93D-14 1.39D-09 XBig12= 7.58D-06 2.58D-04. 69 vectors produced by pass 6 Test12= 1.93D-14 1.39D-09 XBig12= 6.38D-08 2.76D-05. 39 vectors produced by pass 7 Test12= 1.93D-14 1.39D-09 XBig12= 5.00D-10 2.57D-06. 8 vectors produced by pass 8 Test12= 1.93D-14 1.39D-09 XBig12= 3.99D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 1.93D-14 1.39D-09 XBig12= 3.36D-14 1.26D-08. 1 vectors produced by pass 10 Test12= 1.93D-14 1.39D-09 XBig12= 2.50D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 534 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.57 Bohr**3. 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