Gaussian 16 GINC-N7071 ZW519 I-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 26-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 44 44 238 (5D, 7F) def2SVP 72 72 72 C1[X(C11H14O)] C1[X(C11H14O)] C1[X(C11H14O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 148.11710000000002 0 1 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8933,.1333,-.3985;-1.2872,-1.0313,.1472;-1.6686,1.215,-.5316;-.6739,-1.7548,.6905;-2.9285,1.0801,.3034;-1.595,1.9461,-1.3423;-3.5176,-.298,-.0592;-3.6819,1.8505,.0801;-2.7155,1.1262,1.3843;-3.879,-.2782,-1.1011;-4.3626,-.559,.5952;1.3757,.1455,-.072;1.7016,.2069,1.3958;2.0176,-1.0878,-.7381;2.0879,1.4032,-.4538;2.868,.5487,.5112;1.245,1.0403,1.9421;1.7359,-.7295,1.963;3.4123,-.7145,-.1957;1.9077,-1.0741,-1.8309;1.6009,-2.0345,-.3664;1.6552,2.3262,-.0487;2.4571,1.4997,-1.4801;3.8519,-1.4365,.5058;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0646; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9630260.1.houk_pod_smp.q/Gau-29320.inp" -scrdir="/work/9630260.1.houk_pod_smp.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 I-TS-cyclohexadiene-O-1-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 25 26 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 0 1 1 1 1 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 -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 R27 R28 R29 1 1 1 2 2 3 3 5 5 5 7 7 7 12 12 12 12 13 13 13 14 14 14 15 15 15 16 19 19 2 3 12 4 26 5 6 7 8 9 10 11 26 13 14 15 16 16 17 18 19 20 21 16 22 23 19 24 25 1.3451 1.3375 2.2924 1.093 1.3512 1.5175 1.0941 1.542 1.1004 1.1026 1.103 1.1003 1.4317 1.5048 1.5416 1.4949 1.6521 1.5033 1.0961 1.0953 1.5423 1.0984 1.0992 1.5066 1.097 1.095 1.5464 1.0985 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 4 1 1 5 3 3 3 7 7 8 5 5 5 10 10 11 1 1 1 1 13 13 14 14 12 12 16 16 17 12 12 12 19 19 20 12 12 16 16 22 12 13 13 15 14 14 14 16 16 24 2 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 26 3 12 12 4 26 26 5 6 6 7 8 9 8 9 9 10 11 26 11 26 26 13 14 15 16 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 22 23 23 19 15 19 19 16 24 25 24 25 25 7 124.8141 103.6885 125.7027 127.6211 118.7937 113.5709 110.7694 125.1094 121.5301 105.4973 113.2383 112.044 108.4445 109.9769 107.5746 109.3465 111.443 114.0977 108.3265 107.9217 105.4724 110.7005 110.2632 116.0822 161.0121 111.3417 96.4053 111.3667 88.3763 115.2736 118.4893 116.3377 118.3457 113.8884 91.7714 112.2249 112.6487 115.9365 115.619 108.0138 115.1955 118.3051 116.4203 118.4048 113.8901 87.5484 95.9753 110.8768 110.6574 92.304 115.299 115.2389 112.6981 112.6368 108.1172 115.7269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 12 12 2 2 12 12 2 2 2 2 3 3 3 3 1 4 1 1 1 6 6 6 3 3 3 8 8 8 9 9 9 5 10 11 1 1 14 14 15 15 1 1 1 13 13 13 15 15 15 16 16 16 1 1 13 13 14 14 1 14 17 17 18 18 12 12 12 20 20 20 21 21 21 22 22 23 23 12 12 12 13 13 13 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 2 3 3 3 3 12 12 12 12 12 12 12 12 26 26 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 19 19 19 4 26 4 26 5 6 5 6 13 14 15 16 13 14 15 16 7 7 7 8 9 7 8 9 10 11 26 10 11 26 10 11 26 2 2 2 17 18 17 18 17 18 19 20 21 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 19 19 15 19 15 19 16 24 25 16 24 25 16 24 25 13 19 13 19 14 24 25 14 24 25 14 24 25 -149.7103 28.8218 4.5737 -176.8942 13.718 -148.1461 -135.0062 63.1297 -65.2401 58.4167 -173.7676 -110.1294 88.7393 -147.6039 -19.7881 43.85 -26.0079 152.7237 -50.5306 -168.9792 69.1238 112.0874 -6.3613 -128.2582 -68.1891 172.0796 52.7622 53.4179 -66.3134 174.3692 170.7995 51.0682 -68.2492 -15.8014 105.9387 -138.4404 -54.7469 85.2275 -177.781 -37.8066 66.2758 -153.7498 -176.3035 64.6618 -57.5107 -53.0194 -172.0541 65.7734 53.3289 -65.7058 172.1217 -0.0095 -119.0443 118.7833 50.1742 -89.4418 -66.6329 153.7512 177.4441 37.8281 169.2689 0.0095 -65.1961 179.9977 153.4984 38.6922 0.0102 116.5086 -116.4016 115.8495 -127.652 -0.5622 -116.2277 0.2708 127.3606 64.861 179.8464 -153.6207 -38.6352 -0.0095 -118.7224 118.6194 52.8337 -65.8791 171.4627 -52.4064 -171.1192 66.2226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 250 A 238 A 398 250 680.6326697015 26 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 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01089 0.00105 0.00239 0.00353 0.00379 0.00448 0.00769 0.00921 0.01611 0.01774 0.01782 0.02529 0.02591 0.02636 0.02919 0.02982 0.03379 0.03473 0.03727 0.03913 0.04011 0.04259 0.04330 0.04386 0.04692 0.04820 0.04935 0.05232 0.05521 0.05573 0.06286 0.06582 0.06838 0.06859 0.07323 0.08220 0.09739 0.10044 0.10356 0.11065 0.11819 0.13343 0.13942 0.14344 0.16666 0.21393 0.22426 0.22754 0.24472 0.24915 0.26902 0.27922 0.28370 0.30073 0.30157 0.33765 0.33812 0.34346 0.34429 0.34530 0.34707 0.34786 0.34855 0.35025 0.35248 0.35708 0.35846 0.35863 0.36410 0.40807 0.54693 0.58638 3.469446952e-17 0.00000000e+00 Linear search 1 2 0.00000473 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 R27 R28 R29 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 A49 A50 A51 A52 A53 A54 A55 A56 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.54178 2.52750 4.33227 2.06548 2.55347 2.86761 2.06763 2.91391 2.07945 2.08367 2.08430 2.07920 2.70546 2.84371 2.91328 2.82499 3.12214 2.84081 2.07133 2.06981 2.91457 2.07572 2.07710 2.84704 2.07297 2.06916 2.92229 2.07585 2.07576 2.17842 1.80968 2.19395 2.22741 2.07334 1.98219 1.93329 2.18357 2.12110 1.84127 1.97638 1.95554 1.89272 1.91946 1.87753 1.90846 1.94505 1.99138 1.89065 1.88359 1.84084 1.93210 1.92443 2.02605 2.81022 1.94327 1.68258 1.94372 1.54245 2.01191 2.06803 2.03048 2.06552 1.98772 1.60172 1.95869 1.96609 2.02347 2.01793 1.88520 2.01055 2.06481 2.03192 2.06656 1.98775 1.52801 1.67508 1.93517 1.93134 1.61101 2.01235 2.01129 1.96695 1.96589 1.88700 2.01982 -2.61295 0.50304 0.07981 -3.08739 0.23942 -2.58565 -2.35629 1.10182 -1.13847 1.01973 -3.03264 -1.92187 1.54897 -2.57602 -0.34521 0.76557 -0.45391 2.66555 -0.88193 -2.94924 1.20644 1.95630 -0.11101 -2.23852 -1.19011 3.00336 0.92088 0.93233 -1.15738 3.04333 2.98103 0.89132 -1.19116 -0.27580 1.84896 -2.41626 -0.95556 1.48746 -3.10287 -0.65986 1.15673 -2.68345 -3.07706 1.12858 -1.00373 -0.92536 -3.00291 1.14797 0.93076 -1.14679 3.00408 -0.00017 -2.07772 2.07316 0.87572 -1.56103 -1.16296 2.68347 3.09699 0.66024 2.95422 0.00017 -1.13789 3.14155 2.67906 0.67532 0.00018 2.03347 -2.03159 2.02196 -2.22794 -0.00981 -2.02855 0.00473 2.22286 1.13204 3.13892 -2.68119 -0.67432 -0.00017 -2.07210 2.07029 0.92212 -1.14982 2.99258 -0.91466 -2.98659 1.15580 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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2.07297 2.06916 2.92229 2.07585 2.07576 2.17842 1.80968 2.19395 2.22741 2.07334 1.98219 1.93329 2.18357 2.12110 1.84127 1.97638 1.95554 1.89272 1.91946 1.87753 1.90846 1.94505 1.99138 1.89065 1.88359 1.84084 1.93210 1.92443 2.02605 2.81022 1.94327 1.68258 1.94372 1.54245 2.01191 2.06803 2.03048 2.06552 1.98772 1.60172 1.95869 1.96609 2.02347 2.01793 1.88519 2.01055 2.06481 2.03192 2.06656 1.98775 1.52801 1.67508 1.93517 1.93134 1.61101 2.01235 2.01129 1.96695 1.96589 1.88700 2.01982 -2.61295 0.50304 0.07981 -3.08739 0.23942 -2.58565 -2.35629 1.10182 -1.13846 1.01974 -3.03264 -1.92186 1.54898 -2.57601 -0.34520 0.76558 -0.45391 2.66555 -0.88193 -2.94924 1.20644 1.95630 -0.11101 -2.23852 -1.19011 3.00336 0.92088 0.93233 -1.15738 3.04333 2.98103 0.89132 -1.19116 -0.27580 1.84896 -2.41626 -0.95556 1.48745 -3.10287 -0.65986 1.15673 -2.68345 -3.07706 1.12858 -1.00373 -0.92536 -3.00291 1.14797 0.93076 -1.14679 3.00409 -0.00017 -2.07772 2.07316 0.87573 -1.56103 -1.16296 2.68347 3.09700 0.66024 2.95422 0.00017 -1.13790 3.14155 2.67906 0.67532 0.00018 2.03347 -2.03159 2.02196 -2.22794 -0.00981 -2.02855 0.00473 2.22286 1.13204 3.13892 -2.68119 -0.67432 -0.00017 -2.07210 2.07029 0.92212 -1.14982 2.99258 -0.91466 -2.98659 1.15580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.995465e-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 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 5 5 5 7 7 7 12 12 12 12 13 13 13 14 14 14 15 15 15 16 19 19 2 3 12 4 26 5 6 7 8 9 10 11 26 13 14 15 16 16 17 18 19 20 21 16 22 23 19 24 25 1.3451 1.3375 2.2925 1.093 1.3512 1.5175 1.0941 1.542 1.1004 1.1026 1.103 1.1003 1.4317 1.5048 1.5416 1.4949 1.6522 1.5033 1.0961 1.0953 1.5423 1.0984 1.0992 1.5066 1.097 1.095 1.5464 1.0985 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 4 1 1 5 3 3 3 7 7 8 5 5 5 10 10 11 1 1 1 1 13 13 14 14 12 12 16 16 17 12 12 12 19 19 20 12 12 16 16 22 12 13 13 15 14 14 14 16 16 24 2 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 26 3 12 12 4 26 26 5 6 6 7 8 9 8 9 9 10 11 26 11 26 26 13 14 15 16 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 22 23 23 19 15 19 19 16 24 25 24 25 25 7 124.8142 103.6871 125.7038 127.6212 118.7936 113.5709 110.7696 125.1095 121.53 105.4969 113.2385 112.0441 108.4447 109.977 107.5745 109.3466 111.4432 114.0976 108.3264 107.9216 105.4723 110.7009 110.2617 116.0843 161.0139 111.3413 96.4049 111.3667 88.3758 115.2738 118.4894 116.3377 118.3457 113.8881 91.7718 112.2249 112.6485 115.9363 115.619 108.0137 115.1958 118.3051 116.4202 118.4051 113.8896 87.5483 95.9748 110.8769 110.6574 92.3041 115.299 115.2387 112.6982 112.637 108.1171 115.7269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 3 12 12 2 2 12 12 2 2 2 2 3 3 3 3 1 4 1 1 1 6 6 6 3 3 3 8 8 8 9 9 9 5 10 11 1 1 14 14 15 15 1 1 1 13 13 13 15 15 15 16 16 16 1 1 13 13 14 14 1 14 17 17 18 18 12 12 12 20 20 20 21 21 21 22 22 23 23 12 12 12 13 13 13 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 2 3 3 3 3 12 12 12 12 12 12 12 12 26 26 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 19 19 4 26 4 26 5 6 5 6 13 14 15 16 13 14 15 16 7 7 7 8 9 7 8 9 10 11 26 10 11 26 10 11 26 2 2 2 17 18 17 18 17 18 19 20 21 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 19 19 15 19 15 19 16 24 25 16 24 25 16 24 25 13 19 13 19 14 24 25 14 24 25 14 24 -149.7109 28.8218 4.5729 -176.8944 13.7178 -148.147 -135.0054 63.1298 -65.2294 58.4262 -173.7577 -110.115 88.7494 -147.595 -19.7789 43.8638 -26.0073 152.7248 -50.5306 -168.9793 69.1237 112.088 -6.3607 -128.2577 -68.1885 172.0801 52.7627 53.4186 -66.3128 174.3697 170.8002 51.0688 -68.2486 -15.8023 105.9378 -138.4415 -54.7493 85.2249 -177.7815 -37.8072 66.2757 -153.7501 -176.3025 64.6628 -57.5095 -53.0192 -172.0539 65.7738 53.3284 -65.7063 172.1214 -0.0098 -119.0445 118.7832 50.1752 -89.4403 -66.6328 153.7516 177.4447 37.8292 169.2644 0.0097 -65.1966 179.9975 153.4986 38.6927 0.0104 116.509 -116.4014 115.85 -127.6514 -0.5619 -116.2275 0.2711 127.3606 64.8613 179.8466 -153.621 -38.6357 -0.0097 -118.7228 118.619 52.8333 -65.8797 171.4621 -52.4061 -171.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0171880970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8933,.1333,-.3985;-1.2872,-1.0313,.1472;-1.6686,1.215,-.5316;-.6739,-1.7547,.6905;-2.9285,1.0801,.3034;-1.595,1.9461,-1.3423;-3.5176,-.298,-.0593;-3.6819,1.8505,.0801;-2.7155,1.1262,1.3843;-3.879,-.2781,-1.1011;-4.3626,-.559,.5952;1.3757,.1455,-.072;1.7016,.2069,1.3958;2.0176,-1.0878,-.7381;2.0879,1.4032,-.4538;2.868,.5487,.5112;1.245,1.0403,1.9421;1.7359,-.7295,1.963;3.4123,-.7145,-.1957;1.9077,-1.0741,-1.8309;1.6009,-2.0345,-.3664;1.6552,2.3262,-.0487;2.4571,1.4997,-1.4801;3.8519,-1.4365,.5058;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0647; 0.000000 1.345050 0.000000 1.337498 2.377440 0.000000 2.190591 1.093005 3.361914 0.000000 2.351823 2.678903 1.517475 3.642778 0.000000 2.160876 3.343396 1.094143 4.321679 2.288320 0.000000 2.680958 2.356905 2.435333 3.281909 1.541978 3.221516 0.000000 3.309657 3.747509 2.198021 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3.776698 4.803645 4.242998 5.010658 5.688795 4.079083 6.399116 6.343922 5.924548 6.591871 7.419945 2.232936 3.242333 2.727425 1.094954 2.244598 3.659429 4.164607 2.732126 2.655106 3.803195 1.837149 0.000000 5.079339 5.167489 6.211559 4.540685 7.235291 6.672853 7.478284 8.230726 7.104344 7.980621 8.261780 2.994664 2.848962 2.243542 3.477974 2.215641 3.872122 2.664690 1.098493 3.061289 2.487020 4.392145 3.809255 0.000000 5.126234 5.590843 6.089880 5.269361 7.372118 6.261577 7.737354 8.251422 7.444363 8.047693 8.668724 2.993322 3.477317 2.242784 2.848880 2.214848 4.388818 3.809133 1.098444 2.491133 3.056886 3.873427 2.665429 1.778678 0.000000 2.320735 1.351237 2.818565 2.049802 2.496008 3.746977 1.431668 3.411299 2.836235 2.058646 2.025018 4.251409 4.765419 4.686012 5.468325 5.806106 4.908427 4.768531 6.044582 4.890373 4.263134 5.637209 6.013154 6.456924 6.891270 0.000000 C11H14O 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 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8934,.1333,-.3985;-1.2872,-1.0313,.1473;-1.6687,1.215,-.5317;-.6739,-1.7546,.6907;-2.9286,1.0802,.3033;-1.5951,1.9459,-1.3425;-3.5176,-.298,-.0592;-3.682,1.8505,.0799;-2.7156,1.1263,1.3842;-3.879,-.2783,-1.1011;-4.3627,-.559,.5952;1.3757,.1455,-.072;1.7016,.2068,1.3958;2.0176,-1.0877,-.7382;2.088,1.4032,-.4537;2.868,.5486,.5112;1.245,1.0402,1.9421;1.7359,-.7296,1.9629;3.4123,-.7145,-.1957;1.9077,-1.074,-1.831;1.6009,-2.0345,-.3666;1.6553,2.3262,-.0485;2.4572,1.4998,-1.48;3.8519,-1.4366,.5057;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0648; 2.3332957 0.5091352 0.4667113 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 1 0.0000 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7840 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624614. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.11D-14 1.23D-09 XBig12= 2.64D+02 9.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.11D-14 1.23D-09 XBig12= 4.20D+01 1.03D+00. 78 vectors produced by pass 2 Test12= 2.11D-14 1.23D-09 XBig12= 1.24D+00 1.63D-01. 78 vectors produced by pass 3 Test12= 2.11D-14 1.23D-09 XBig12= 1.44D-02 1.92D-02. 78 vectors produced by pass 4 Test12= 2.11D-14 1.23D-09 XBig12= 1.06D-04 9.44D-04. 78 vectors produced by pass 5 Test12= 2.11D-14 1.23D-09 XBig12= 6.40D-07 5.73D-05. 71 vectors produced by pass 6 Test12= 2.11D-14 1.23D-09 XBig12= 3.20D-09 3.44D-06. 19 vectors produced by pass 7 Test12= 2.11D-14 1.23D-09 XBig12= 1.50D-11 4.50D-07. 5 vectors produced by pass 8 Test12= 2.11D-14 1.23D-09 XBig12= 8.27D-14 3.85D-08. 2 vectors produced by pass 9 Test12= 2.11D-14 1.23D-09 XBig12= 1.36D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 565 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.986 -2.105 111.139 5.090 -6.969 94.203 205.435 4.525 136.877 10.167 -11.855 115.655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C H C H C H H H H C C C C C H H C H H H H H H O 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 17 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00055 -0.00010 -0.00013 0.00005 0.00007 0.00006 -0.00007 0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00000 0.00004 -0.00000 0.00018 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00020 -0.00004 -0.00005 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00007 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00018 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0.2751 0.1862 0.8928 -0.4101 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 2 C 13 0.5593 0.5066 0.6562 -0.4816 -0.4457 0.7546 -0.6747 0.7381 0.0053 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 3 C 13 -0.6422 0.6468 -0.4113 -0.1317 0.4355 0.8905 0.7551 0.6261 -0.1945 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 4 H 1 0.4257 0.5537 0.7157 -0.3573 0.8295 -0.4292 0.8314 0.073 -0.5509 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 -0.1722 -0.596 0.7843 0.5638 0.5933 0.5745 0.8077 -0.5412 -0.2339 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 6 H 1 0.5435 0.8393 -0.0164 0.7593 -0.4832 0.4359 -0.3579 0.2494 0.8998 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 7 C 13 0.8965 -0.1337 -0.4223 0.3762 0.7331 0.5666 0.2338 -0.6669 0.7075 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 8 H 1 0.4356 0.7467 -0.5026 -0.4914 0.6651 0.5623 0.7542 0.002 0.6567 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 9 H 1 0.6196 0.2156 0.7547 0.0104 0.9592 -0.2826 0.7849 -0.1829 -0.592 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 10 H 1 0.8976 -0.1096 -0.427 0.4091 -0.154 0.8994 0.1643 0.982 0.0934 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 11 H 1 0.9761 0.0045 0.2172 -0.1694 -0.6104 0.7737 -0.1361 0.792 0.5951 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 12 C 13 -0.3689 0.9224 0.1143 -0.4331 -0.2794 0.8569 0.8224 0.2666 0.5026 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 13 C 13 0.6803 -0.5812 -0.4466 -0.0385 -0.6368 0.7701 0.7319 0.5067 0.4556 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 14 C 13 -0.5237 0.5579 0.6438 -0.0681 0.7258 -0.6845 0.8492 0.4023 0.3421 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 15 C 13 -0.4679 -0.1185 0.8758 -0.4634 0.8767 -0.129 0.7525 0.4662 0.4651 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 16 C 13 0.4355 0.8679 0.239 0.3499 -0.4078 0.8434 0.8294 -0.2837 -0.4813 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 17 H 1 0.8921 -0.401 0.2083 0.079 0.5922 0.8019 0.4449 0.6989 -0.56 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 18 H 1 0.9889 -0.0516 0.1392 -0.1451 -0.5332 0.8334 -0.0312 0.8444 0.5348 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 19 C 13 0.6842 0.2536 -0.6838 -0.2951 0.9537 0.0585 0.667 0.1618 0.7273 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 20 H 1 0.868 -0.3585 -0.3435 0.419 0.1578 0.8942 0.2664 0.9201 -0.2872 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 0.4816 0.5889 0.649 -0.5689 -0.3532 0.7427 -0.6666 0.727 -0.1649 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 22 H 1 -0.5105 0.801 0.3126 0.8369 0.5464 -0.0335 0.1976 -0.2446 0.9493 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 H 1 -0.1185 -0.17 0.9783 0.9512 0.2632 0.161 -0.2849 0.9496 0.1305 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 24 H 1 0.3827 0.811 -0.4426 0.827 -0.0872 0.5553 -0.4118 0.5785 0.7041 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 25 H 1 -2.13429871e-01 7.59645779e-02 4.86813396e-02 2.06986380e+02 -2.10516627e+00 1.11138834e+02 5.08983285e+00 -6.96863560e+00 9.42032819e+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 25 26 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 6 1 1 6 1 1 1 1 1 1 8 -0.000000340 0.000002203 0.000000816 -0.000001514 -0.000001254 0.000000120 0.000001125 0.000000069 0.000000527 -0.000000994 -0.000000283 -0.000001392 -0.000000076 0.000001311 0.000000672 0.000000745 0.000001869 0.000001651 -0.000001291 0.000002179 0.000000349 0.000000942 0.000001359 0.000002147 0.000000443 0.000000229 0.000000925 -0.000000295 0.000002423 0.000000356 -0.000000132 0.000001471 -0.000000312 -0.000010362 -0.000003560 -0.000007357 -0.000000291 -0.000000961 0.000005255 -0.000001607 -0.000001061 -0.000001253 0.000000728 0.000003574 -0.000001265 0.000009294 -0.000002935 0.000003195 0.000000293 -0.000002004 0.000000736 -0.000000193 -0.000002136 -0.000000256 0.000002963 -0.000001048 -0.000000583 -0.000000578 0.000000569 -0.000001416 -0.000000411 -0.000000345 -0.000001819 0.000000528 -0.000000168 0.000001086 -0.000000035 0.000000590 0.000000585 -0.000000480 -0.000001853 -0.000001870 -0.000000753 -0.000001552 -0.000000843 0.000002291 0.000001314 -0.000000053 0.000010362 0.000002321 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -501.831965120047 -501.912093093316 -0.080127973269 -502.014687348803 -0.102594255487 -502.035127197444 -0.020439848641 -502.038564829277 -0.003437631833 -502.040967295575 -0.002402466298 -502.041807962708 -0.000840667133 -502.042322047535 -0.000514084827 -502.042788155446 -0.000466107911 -502.043180152315 -0.000391996869 -502.043530080926 -0.000349928611 -502.043632117395 -0.000102036469 -502.043717080226 -0.000084962831 -502.043792743619 -0.000075663393 -502.043824645243 -0.000031901624 -502.043844305616 -0.000019660373 -502.043852362761 -0.000008057145 -502.043855496709 -0.000003133948 -502.043858004820 -0.000002508111 -502.043860288351 -0.000002283531 -502.043861583392 -0.000001295041 -502.043862231368 -0.000000647977 -502.043862558476 -0.000000327108 -502.043862611644 -0.000000053168 -502.043862513162 0.000000098482 -502.043862528409 -0.000000015247 -502.043862590204 -0.000000061796 -502.043862620711 -0.000000030507 -502.043862632371 -0.000000011660 -502.043862632374 -0.000000000002 -502.043862632376 -0.000000000003 -502.043862632380 -0.000000000003 -502.043862632381 -0.000000000001 -502.043862632380 0.000000000001 -502.043862632 34 0.0000 4.965400448972e+02 -2.524849130394e+03 8.456545562988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221093998 LenY= 3221031057 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. 0.0000 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7840 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624614. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.11D-14 1.23D-09 XBig12= 2.64D+02 9.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.11D-14 1.23D-09 XBig12= 4.20D+01 1.03D+00. 78 vectors produced by pass 2 Test12= 2.11D-14 1.23D-09 XBig12= 1.24D+00 1.63D-01. 78 vectors produced by pass 3 Test12= 2.11D-14 1.23D-09 XBig12= 1.44D-02 1.92D-02. 78 vectors produced by pass 4 Test12= 2.11D-14 1.23D-09 XBig12= 1.06D-04 9.44D-04. 78 vectors produced by pass 5 Test12= 2.11D-14 1.23D-09 XBig12= 6.40D-07 5.73D-05. 71 vectors produced by pass 6 Test12= 2.11D-14 1.23D-09 XBig12= 3.20D-09 3.44D-06. 20 vectors produced by pass 7 Test12= 2.11D-14 1.23D-09 XBig12= 1.48D-11 4.14D-07. 5 vectors produced by pass 8 Test12= 2.11D-14 1.23D-09 XBig12= 7.75D-14 3.95D-08. 3 vectors produced by pass 9 Test12= 2.11D-14 1.23D-09 XBig12= 1.40D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 567 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.44 Bohr**3. 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(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 -502.0438626 0. 0. 0. 3.406E-9 9.484E-7 0.221798 0.2325438 -501.8113188 -501.8103746 -501.8599286 C01 [X(C11H14O1)] -0.213613 0.0759919 0.0486323 0.0614398 -0.1195813 0.1583026 -0.4581374 -0.1663398 -0.0275625 0.525028 0.4375877 -0.3374941 1.6934381 0.5010188 -0.026809 0.291573 0.425453 -0.1820391 -0.1452743 -0.3452856 0.0945524 0.1202682 -0.0793332 -0.165648 0.6599345 -0.135964 -0.0574086 -0.1419288 -0.3969914 0.1041064 -0.0117245 0.0613255 -0.0399784 0.118605 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0.000000389 0.000000071 0.000000695 -0.000000547 -0.000001898 -0.000001555 -0.000000350 -0.000000996 -0.000000925 -0.000000582 0.000001050 -0.000000642 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8934,.1333,-.3985;-1.2872,-1.0313,.1474;-1.6687,1.215,-.5317;-.6739,-1.7546,.6907;-2.9286,1.0802,.3033;-1.5951,1.9459,-1.3425;-3.5176,-.298,-.0592;-3.682,1.8505,.0799;-2.7156,1.1263,1.3842;-3.879,-.2783,-1.1011;-4.3627,-.559,.5953;1.3757,.1455,-.072;1.7016,.2068,1.3958;2.0176,-1.0877,-.7382;2.088,1.4032,-.4537;2.868,.5486,.5112;1.245,1.0402,1.9421;1.7359,-.7296,1.9629;3.4123,-.7145,-.1957;1.9077,-1.074,-1.831;1.6009,-2.0345,-.3665;1.6553,2.3262,-.0485;2.4572,1.4998,-1.48;3.8519,-1.4366,.5057;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0648; Gaussian 16 GINC-N7071 ZW519 I-TS-cyclohexadiene-O-1-fo_tight_redo ES64L-G16RevC.02 72 C1[X(C11H14O)] 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 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8934,.1333,-.3985;-1.2872,-1.0313,.1474;-1.6687,1.215,-.5317;-.6739,-1.7546,.6907;-2.9286,1.0802,.3033;-1.5951,1.9459,-1.3425;-3.5176,-.298,-.0592;-3.682,1.8505,.0799;-2.7156,1.1263,1.3842;-3.879,-.2783,-1.1011;-4.3627,-.559,.5953;1.3757,.1455,-.072;1.7016,.2068,1.3958;2.0176,-1.0877,-.7382;2.088,1.4032,-.4537;2.868,.5486,.5112;1.245,1.0402,1.9421;1.7359,-.7296,1.9629;3.4123,-.7145,-.1957;1.9077,-1.074,-1.831;1.6009,-2.0345,-.3665;1.6553,2.3262,-.0485;2.4572,1.4998,-1.48;3.8519,-1.4366,.5057;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0648; I-TS-cyclohexadiene-O-1-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 25 26 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 16 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 0 1 1 1 1 1 1 0 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9630260.1.houk_pod_smp.q/Gau-29321.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 R27 R28 R29 1 1 1 2 2 3 3 5 5 5 7 7 7 12 12 12 12 13 13 13 14 14 14 15 15 15 16 19 19 2 3 12 4 26 5 6 7 8 9 10 11 26 13 14 15 16 16 17 18 19 20 21 16 22 23 19 24 25 1.3451 1.3375 2.2925 1.093 1.3512 1.5175 1.0941 1.542 1.1004 1.1026 1.103 1.1003 1.4317 1.5048 1.5416 1.4949 1.6522 1.5033 1.0961 1.0953 1.5423 1.0984 1.0992 1.5066 1.097 1.095 1.5464 1.0985 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 4 1 1 5 3 3 3 7 7 8 5 5 5 10 10 11 1 1 1 1 13 13 14 14 12 12 16 16 17 12 12 12 19 19 20 12 12 16 16 22 12 13 13 15 14 14 14 16 16 24 2 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 26 3 12 12 4 26 26 5 6 6 7 8 9 8 9 9 10 11 26 11 26 26 13 14 15 16 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 22 23 23 19 15 19 19 16 24 25 24 25 25 7 124.8142 103.6871 125.7038 127.6212 118.7936 113.5709 110.7696 125.1095 121.53 105.4969 113.2385 112.0441 108.4447 109.977 107.5745 109.3466 111.4432 114.0976 108.3264 107.9216 105.4723 110.7009 110.2617 116.0843 161.0139 111.3413 96.4049 111.3667 88.3758 115.2738 118.4894 116.3377 118.3457 113.8881 91.7718 112.2249 112.6485 115.9363 115.619 108.0137 115.1958 118.3051 116.4202 118.4051 113.8896 87.5483 95.9748 110.8769 110.6574 92.3041 115.299 115.2387 112.6982 112.637 108.1171 115.7269 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 12 12 2 2 12 12 2 2 2 2 3 3 3 3 1 4 1 1 1 6 6 6 3 3 3 8 8 8 9 9 9 5 10 11 1 1 14 14 15 15 1 1 1 13 13 13 15 15 15 16 16 16 1 1 13 13 14 14 1 14 17 17 18 18 12 12 12 20 20 20 21 21 21 22 22 23 23 12 12 12 13 13 13 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 2 3 3 3 3 12 12 12 12 12 12 12 12 26 26 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 19 19 19 4 26 4 26 5 6 5 6 13 14 15 16 13 14 15 16 7 7 7 8 9 7 8 9 10 11 26 10 11 26 10 11 26 2 2 2 17 18 17 18 17 18 19 20 21 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 19 19 15 19 15 19 16 24 25 16 24 25 16 24 25 13 19 13 19 14 24 25 14 24 25 14 24 25 -149.7109 28.8218 4.5729 -176.8944 13.7178 -148.147 -135.0054 63.1298 -65.2294 58.4262 -173.7577 -110.115 88.7494 -147.595 -19.7789 43.8638 -26.0073 152.7248 -50.5306 -168.9793 69.1237 112.088 -6.3607 -128.2577 -68.1885 172.0801 52.7627 53.4186 -66.3128 174.3697 170.8002 51.0688 -68.2486 -15.8023 105.9378 -138.4415 -54.7493 85.2249 -177.7815 -37.8072 66.2757 -153.7501 -176.3025 64.6628 -57.5095 -53.0192 -172.0539 65.7738 53.3284 -65.7063 172.1214 -0.0098 -119.0445 118.7832 50.1752 -89.4403 -66.6328 153.7516 177.4447 37.8292 169.2644 0.0097 -65.1966 179.9975 153.4986 38.6927 0.0104 116.509 -116.4014 115.85 -127.6514 -0.5619 -116.2275 0.2711 127.3606 64.8613 179.8466 -153.621 -38.6357 -0.0097 -118.7228 118.619 52.8333 -65.8797 171.4621 -52.4061 -171.1192 66.2226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01089 0.00105 0.00239 0.00353 0.00379 0.00448 0.00769 0.00921 0.01611 0.01774 0.01782 0.02529 0.02591 0.02636 0.02919 0.02982 0.03379 0.03473 0.03727 0.03913 0.04011 0.04259 0.04330 0.04386 0.04692 0.04820 0.04935 0.05232 0.05521 0.05573 0.06286 0.06582 0.06838 0.06859 0.07323 0.08220 0.09739 0.10044 0.10356 0.11065 0.11819 0.13343 0.13942 0.14344 0.16666 0.21393 0.22426 0.22754 0.24472 0.24915 0.26902 0.27922 0.28370 0.30073 0.30157 0.33765 0.33812 0.34346 0.34429 0.34530 0.34707 0.34786 0.34855 0.35025 0.35248 0.35708 0.35846 0.35863 0.36410 0.40807 0.54693 0.58638 R3 D7 D8 R17 A2 1 0.90692 0.16037 0.14603 -0.13625 -0.11597 D9 A23 D10 D55 D4 Angle between quadratic step and forces= 56.09 degrees. 1 2 0.00000473 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 R27 R28 R29 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 A49 A50 A51 A52 A53 A54 A55 A56 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.54178 2.52750 4.33227 2.06548 2.55347 2.86761 2.06763 2.91391 2.07945 2.08367 2.08430 2.07920 2.70546 2.84371 2.91328 2.82499 3.12214 2.84081 2.07133 2.06981 2.91457 2.07572 2.07710 2.84704 2.07297 2.06916 2.92229 2.07585 2.07576 2.17842 1.80968 2.19395 2.22741 2.07334 1.98219 1.93329 2.18357 2.12110 1.84127 1.97638 1.95554 1.89272 1.91946 1.87753 1.90846 1.94505 1.99138 1.89065 1.88359 1.84084 1.93210 1.92443 2.02605 2.81022 1.94327 1.68258 1.94372 1.54245 2.01191 2.06803 2.03048 2.06552 1.98772 1.60172 1.95869 1.96609 2.02347 2.01793 1.88520 2.01055 2.06481 2.03192 2.06656 1.98775 1.52801 1.67508 1.93517 1.93134 1.61101 2.01235 2.01129 1.96695 1.96589 1.88700 2.01982 -2.61295 0.50304 0.07981 -3.08739 0.23942 -2.58565 -2.35629 1.10182 -1.13847 1.01973 -3.03264 -1.92187 1.54897 -2.57602 -0.34521 0.76557 -0.45391 2.66555 -0.88193 -2.94924 1.20644 1.95630 -0.11101 -2.23852 -1.19011 3.00336 0.92088 0.93233 -1.15738 3.04333 2.98103 0.89132 -1.19116 -0.27580 1.84896 -2.41626 -0.95556 1.48746 -3.10287 -0.65986 1.15673 -2.68345 -3.07706 1.12858 -1.00373 -0.92536 -3.00291 1.14797 0.93076 -1.14679 3.00408 -0.00017 -2.07772 2.07316 0.87572 -1.56103 -1.16296 2.68347 3.09699 0.66024 2.95422 0.00017 -1.13789 3.14155 2.67906 0.67532 0.00018 2.03347 -2.03159 2.02196 -2.22794 -0.00981 -2.02855 0.00473 2.22286 1.13204 3.13892 -2.68119 -0.67432 -0.00017 -2.07210 2.07029 0.92212 -1.14982 2.99258 -0.91466 -2.98659 1.15580 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00001 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 2.54178 2.52750 4.33227 2.06548 2.55347 2.86761 2.06763 2.91391 2.07945 2.08367 2.08430 2.07920 2.70546 2.84371 2.91328 2.82499 3.12214 2.84081 2.07133 2.06981 2.91457 2.07572 2.07710 2.84704 2.07297 2.06916 2.92229 2.07585 2.07576 2.17842 1.80968 2.19395 2.22741 2.07334 1.98219 1.93329 2.18357 2.12110 1.84127 1.97638 1.95554 1.89272 1.91946 1.87753 1.90846 1.94505 1.99138 1.89065 1.88359 1.84084 1.93210 1.92443 2.02605 2.81022 1.94327 1.68258 1.94372 1.54245 2.01191 2.06803 2.03048 2.06552 1.98772 1.60172 1.95869 1.96609 2.02347 2.01793 1.88519 2.01055 2.06481 2.03192 2.06656 1.98775 1.52801 1.67508 1.93517 1.93134 1.61101 2.01235 2.01129 1.96695 1.96589 1.88700 2.01982 -2.61295 0.50304 0.07981 -3.08739 0.23942 -2.58565 -2.35629 1.10182 -1.13846 1.01974 -3.03264 -1.92186 1.54898 -2.57601 -0.34520 0.76558 -0.45391 2.66555 -0.88193 -2.94924 1.20644 1.95630 -0.11101 -2.23852 -1.19011 3.00336 0.92088 0.93233 -1.15738 3.04333 2.98103 0.89132 -1.19116 -0.27580 1.84896 -2.41626 -0.95556 1.48745 -3.10287 -0.65986 1.15673 -2.68345 -3.07706 1.12858 -1.00373 -0.92536 -3.00291 1.14797 0.93076 -1.14679 3.00409 -0.00017 -2.07772 2.07316 0.87573 -1.56103 -1.16296 2.68347 3.09700 0.66024 2.95422 0.00017 -1.13790 3.14155 2.67906 0.67532 0.00018 2.03347 -2.03159 2.02196 -2.22794 -0.00981 -2.02855 0.00473 2.22286 1.13204 3.13892 -2.68119 -0.67432 -0.00017 -2.07210 2.07029 0.92212 -1.14982 2.99258 -0.91466 -2.98659 1.15580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.990762e-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 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 5 5 5 7 7 7 12 12 12 12 13 13 13 14 14 14 15 15 15 16 19 19 2 3 12 4 26 5 6 7 8 9 10 11 26 13 14 15 16 16 17 18 19 20 21 16 22 23 19 24 25 1.3451 1.3375 2.2925 1.093 1.3512 1.5175 1.0941 1.542 1.1004 1.1026 1.103 1.1003 1.4317 1.5048 1.5416 1.4949 1.6522 1.5033 1.0961 1.0953 1.5423 1.0984 1.0992 1.5066 1.097 1.095 1.5464 1.0985 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 3 1 1 4 1 1 5 3 3 3 7 7 8 5 5 5 10 10 11 1 1 1 1 13 13 14 14 12 12 16 16 17 12 12 12 19 19 20 12 12 16 16 22 12 13 13 15 14 14 14 16 16 24 2 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 26 3 12 12 4 26 26 5 6 6 7 8 9 8 9 9 10 11 26 11 26 26 13 14 15 16 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 22 23 23 19 15 19 19 16 24 25 24 25 25 7 124.8142 103.6871 125.7038 127.6212 118.7936 113.5709 110.7696 125.1095 121.53 105.4969 113.2385 112.0441 108.4447 109.977 107.5745 109.3466 111.4432 114.0976 108.3264 107.9216 105.4723 110.7009 110.2617 116.0843 161.0139 111.3413 96.4049 111.3667 88.3758 115.2738 118.4894 116.3377 118.3457 113.8881 91.7718 112.2249 112.6485 115.9363 115.619 108.0137 115.1958 118.3051 116.4202 118.4051 113.8896 87.5483 95.9748 110.8769 110.6574 92.3041 115.299 115.2387 112.6982 112.637 108.1171 115.7269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3 3 12 12 2 2 12 12 2 2 2 2 3 3 3 3 1 4 1 1 1 6 6 6 3 3 3 8 8 8 9 9 9 5 10 11 1 1 14 14 15 15 1 1 1 13 13 13 15 15 15 16 16 16 1 1 13 13 14 14 1 14 17 17 18 18 12 12 12 20 20 20 21 21 21 22 22 23 23 12 12 12 13 13 13 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 2 3 3 3 3 12 12 12 12 12 12 12 12 26 26 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 19 19 4 26 4 26 5 6 5 6 13 14 15 16 13 14 15 16 7 7 7 8 9 7 8 9 10 11 26 10 11 26 10 11 26 2 2 2 17 18 17 18 17 18 19 20 21 19 20 21 19 20 21 19 20 21 22 23 22 23 22 23 19 19 15 19 15 19 16 24 25 16 24 25 16 24 25 13 19 13 19 14 24 25 14 24 25 14 24 -149.7109 28.8218 4.5729 -176.8944 13.7178 -148.147 -135.0054 63.1298 -65.2294 58.4262 -173.7577 -110.115 88.7494 -147.595 -19.7789 43.8638 -26.0073 152.7248 -50.5306 -168.9793 69.1237 112.088 -6.3607 -128.2577 -68.1885 172.0801 52.7627 53.4186 -66.3128 174.3697 170.8002 51.0688 -68.2486 -15.8023 105.9378 -138.4415 -54.7493 85.2249 -177.7815 -37.8072 66.2757 -153.7501 -176.3025 64.6628 -57.5095 -53.0192 -172.0539 65.7738 53.3284 -65.7063 172.1214 -0.0098 -119.0445 118.7832 50.1752 -89.4403 -66.6328 153.7516 177.4447 37.8292 169.2644 0.0097 -65.1966 179.9975 153.4986 38.6927 0.0104 116.509 -116.4014 115.85 -127.6514 -0.5619 -116.2275 0.2711 127.3606 64.8613 179.8466 -153.621 -38.6357 -0.0097 -118.7228 118.619 52.8333 -65.8797 171.4621 -52.4061 -171.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 250 A 238 A 238 398 250 44 44 680.6278543231 26 26 26 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 -0.0171877573 0.000000 1.345051 0.000000 1.337495 2.377438 0.000000 2.190592 1.093005 3.361915 0.000000 2.351824 2.678907 1.517476 3.642786 0.000000 2.160874 3.343398 1.094143 4.321680 2.288321 0.000000 2.680953 2.356905 2.435326 3.281913 1.541977 3.221514 0.000000 3.309658 3.747513 2.198023 4.734824 1.100400 2.527344 2.159228 0.000000 2.735781 2.867954 2.185065 3.598538 1.102630 3.059762 2.180649 1.777468 0.000000 3.094659 2.973731 2.727569 3.957656 2.172805 3.197161 1.102966 2.442384 3.082702 0.000000 3.674587 3.143584 3.416807 3.878908 2.197440 4.205843 1.100263 2.556255 2.485067 1.786132 0.000000 2.292537 2.919615 3.259375 2.897088 4.420575 3.698869 4.913405 5.339512 4.452124 5.371317 5.819865 0.000000 3.155824 3.467664 4.011323 3.160315 4.836846 4.625090 5.441718 5.780687 4.511920 6.132991 6.164669 1.504828 0.000000 3.174944 3.421885 4.351307 3.119390 5.499936 4.756067 5.632354 6.464342 5.640011 5.962998 6.539556 1.541640 2.515888 0.000000 3.241035 4.204717 3.762148 4.348482 5.083578 3.827457 5.871275 5.811770 5.150559 6.233088 6.823560 1.494919 2.236334 2.508138 0.000000 3.892115 4.460335 4.702493 4.228768 5.824634 5.030737 6.466724 6.692036 5.680899 6.986139 7.315535 1.652166 1.503290 2.227537 1.506591 0.000000 3.297571 3.731519 3.826242 3.613754 4.483991 4.435730 5.336525 5.329130 4.000632 6.103713 5.984771 2.207803 1.096103 3.508430 2.565597 2.218876 0.000000 3.637906 3.539316 4.647146 2.911453 5.271357 5.401880 5.645791 6.289369 4.857506 6.412463 6.252411 2.244231 1.095294 2.739293 3.242341 2.241222 1.836694 0.000000 4.393050 4.722663 5.445362 4.308664 6.608812 5.785066 6.943753 7.548748 6.590568 7.360263 7.816656 2.214148 2.511600 1.542323 2.510979 1.546411 3.513735 2.733180 0.000000 3.369839 3.758110 4.440510 3.672453 5.708362 4.650631 5.759832 6.591570 6.045973 5.886631 6.743136 2.205492 3.477836 1.098422 2.840086 3.006840 4.375562 3.813425 2.251047 0.000000 3.304805 3.100284 4.612641 2.524016 5.537685 5.197199 5.413778 6.572753 5.629199 5.801155 6.218231 2.211295 2.852998 1.099155 3.473145 3.008110 3.861385 2.673493 2.247867 1.778032 0.000000 3.380455 4.468717 3.537954 4.756566 4.763199 3.519104 5.800462 5.359948 4.753606 6.206452 6.704823 2.198715 2.565166 3.501741 1.096966 2.223482 2.405191 3.659291 3.514916 3.847418 4.372662 0.000000 3.776698 4.803645 4.242998 5.010658 5.688795 4.079083 6.399116 6.343922 5.924548 6.591871 7.419945 2.232936 3.242333 2.727425 1.094954 2.244598 3.659429 4.164607 2.732126 2.655106 3.803195 1.837149 0.000000 5.079339 5.167489 6.211559 4.540685 7.235291 6.672853 7.478284 8.230726 7.104344 7.980621 8.261780 2.994664 2.848962 2.243542 3.477974 2.215641 3.872122 2.664690 1.098493 3.061289 2.487020 4.392145 3.809255 0.000000 5.126234 5.590843 6.089880 5.269361 7.372118 6.261577 7.737354 8.251422 7.444363 8.047693 8.668724 2.993322 3.477317 2.242784 2.848880 2.214848 4.388818 3.809133 1.098444 2.491133 3.056886 3.873427 2.665429 1.778678 0.000000 2.320735 1.351237 2.818565 2.049802 2.496008 3.746977 1.431668 3.411299 2.836235 2.058646 2.025018 4.251409 4.765419 4.686012 5.468325 5.806106 4.908427 4.768531 6.044582 4.890373 4.263134 5.637209 6.013154 6.456924 6.891270 0.000000 C11H14O 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 0 0 148.11710000000002 AuxInfo=1/0/N:1;2;3;5;7;12;13;14;15;16;19;26;4;6;8;9;10;11;17;18;20;21;22;23;24;25/rA:26nC0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8934,.1333,-.3985;-1.2872,-1.0313,.1473;-1.6687,1.215,-.5317;-.6739,-1.7546,.6907;-2.9286,1.0802,.3033;-1.5951,1.9459,-1.3425;-3.5176,-.298,-.0592;-3.682,1.8505,.0799;-2.7156,1.1263,1.3842;-3.879,-.2783,-1.1011;-4.3627,-.559,.5952;1.3757,.1455,-.072;1.7016,.2068,1.3958;2.0176,-1.0877,-.7382;2.088,1.4032,-.4537;2.868,.5486,.5112;1.245,1.0402,1.9421;1.7359,-.7296,1.9629;3.4123,-.7145,-.1957;1.9077,-1.074,-1.831;1.6009,-2.0345,-.3666;1.6553,2.3262,-.0485;2.4572,1.4998,-1.48;3.8519,-1.4366,.5057;4.1649,-.4797,-.9606;-2.5897,-1.3812,.0648; 2.3332957 0.5091352 0.4667113 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -502.043862632377 -502.043862632 1 0.0000 4.965400449120e+02 -2.524849130415e+03 8.456545563044e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221093998 LenY= 3221031057 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. 0.0000 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7840 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624614. 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= 28441 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.11D-14 1.23D-09 XBig12= 2.64D+02 9.15D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.11D-14 1.23D-09 XBig12= 4.20D+01 1.03D+00. 78 vectors produced by pass 2 Test12= 2.11D-14 1.23D-09 XBig12= 1.24D+00 1.63D-01. 78 vectors produced by pass 3 Test12= 2.11D-14 1.23D-09 XBig12= 1.44D-02 1.92D-02. 78 vectors produced by pass 4 Test12= 2.11D-14 1.23D-09 XBig12= 1.06D-04 9.44D-04. 78 vectors produced by pass 5 Test12= 2.11D-14 1.23D-09 XBig12= 6.40D-07 5.73D-05. 71 vectors produced by pass 6 Test12= 2.11D-14 1.23D-09 XBig12= 3.20D-09 3.44D-06. 20 vectors produced by pass 7 Test12= 2.11D-14 1.23D-09 XBig12= 1.49D-11 4.16D-07. 5 vectors produced by pass 8 Test12= 2.11D-14 1.23D-09 XBig12= 7.78D-14 3.97D-08. 3 vectors produced by pass 9 Test12= 2.11D-14 1.23D-09 XBig12= 1.41D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 567 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.44 Bohr**3. 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