Gaussian 16 GINC-N7011 ZW519 D-TS-BCB-allene-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 37 37 210 (5D, 7F) def2SVP 66 66 66 C1[X(C10H14)] C1[X(C10H14)] C1[X(C10H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;18;5;6;7;8;9;10;15;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7195,.461,-.3799;2.4104,-.8448,-.7313;2.1825,.4894,1.0762;3.2158,-.0129,.1659;2.7673,-1.0095,-1.7523;1.8701,-1.7045,-.2895;1.6307,-.246,1.6873;2.3452,1.4534,1.5678;1.7955,1.3389,-1.021;4.121,.5257,-.1174;-.2134,.1255,-.2564;-.6253,-1.1504,-.0974;-.8987,1.27,-.1594;-1.9403,-1.2078,.6533;-.3389,-1.965,-.7693;-2.4118,1.1652,-.2556;-.4479,2.2215,.1407;-2.9303,-.2841,-.1005;-1.8236,-.8538,1.6924;-2.3421,-2.2314,.7022;-2.8036,1.6026,-1.1907;-2.817,1.7958,.5554;-3.0969,-.7223,-1.098;-3.9118,-.2717,.4026; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542652.1.houk_pod_xgold.q/Gau-16701.inp" -scrdir="/work/9542652.1.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 D-TS-BCB-allene-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -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 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 14 14 14 16 16 16 18 18 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 20 18 21 22 23 24 1.5185 1.5282 1.6617 1.0897 1.9657 1.4648 1.0941 1.1074 1.4658 1.104 1.0943 1.0907 1.3502 1.3375 1.5152 1.0942 1.5197 1.0948 1.5497 1.104 1.1007 1.5471 1.1042 1.1044 1.1022 1.1029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 16 12 12 12 18 18 19 13 13 13 18 18 21 14 14 14 16 16 23 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 15 15 16 17 17 18 19 20 19 20 20 18 21 22 21 22 22 16 23 24 23 24 24 95.6611 121.665 108.3731 121.6305 103.9576 111.1151 144.6987 104.0607 119.5899 110.6885 118.5366 117.7018 114.4956 111.3178 119.3039 117.8911 118.4284 114.3665 121.4071 100.8005 125.2798 125.2507 117.9495 111.2484 130.07 111.0379 123.4625 120.2097 116.5238 123.5415 119.1585 106.9096 111.2447 111.97 109.5245 110.0423 107.1556 113.0761 112.308 106.228 109.7017 109.7704 105.3969 113.1443 107.4445 110.6911 109.4115 109.4783 106.4267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 11 15 15 15 11 11 11 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 15 14 15 16 17 16 17 18 19 20 18 19 20 18 21 22 18 21 22 16 23 24 16 23 24 16 23 24 14 23 24 14 23 24 14 23 24 -149.353 74.2518 -16.4839 -152.8792 103.889 -32.5062 -74.1477 149.226 152.9603 16.334 36.4022 -100.2241 -0.085 -174.9977 18.6585 -170.1566 -82.2741 88.9108 -35.4334 135.7514 149.4583 -39.3568 153.3929 4.6637 -61.6646 149.6063 62.4301 -148.8283 -152.7525 -4.0109 151.2326 -54.5533 -18.0106 136.2036 171.5894 -18.6103 -18.5997 151.2006 53.5885 -65.9475 174.1786 -101.5809 138.8831 19.0091 14.3127 -110.4997 134.7724 -155.9569 79.2307 -35.4973 -56.1207 64.7555 -179.4247 64.5186 -174.6052 -58.7854 -177.933 -57.0568 58.763 22.8079 -96.9473 146.7785 149.0227 29.2675 -87.0067 -95.6121 144.6327 28.3585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 220 A 210 A 348 220 507.9752968706 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03120 0.00160 0.00184 0.00616 0.00739 0.00910 0.01214 0.01423 0.01476 0.01531 0.01761 0.02485 0.02773 0.02919 0.03036 0.03350 0.03409 0.03828 0.03908 0.03923 0.04178 0.04236 0.04450 0.05029 0.05494 0.05763 0.06555 0.06850 0.07193 0.07746 0.08030 0.08457 0.09510 0.09733 0.10217 0.10493 0.10902 0.14026 0.15325 0.16309 0.19062 0.20083 0.20962 0.21829 0.24437 0.26113 0.26471 0.29254 0.30552 0.31187 0.32879 0.32995 0.33364 0.33475 0.33640 0.33910 0.33936 0.34228 0.35678 0.35852 0.35984 0.36097 0.36802 0.37079 0.53622 0.57004 1.778091563e-15 0.00000000e+00 Linear search 1 2 0.00000189 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 A49 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 2.86951 2.88797 3.14028 2.05925 3.71467 2.76816 2.06746 2.09265 2.77003 2.08618 2.06784 2.06114 2.55142 2.52744 2.86337 2.06769 2.87190 2.06896 2.92846 2.08625 2.08011 2.92356 2.08665 2.08707 2.08282 2.08426 1.66962 2.12342 1.89138 2.12281 1.81418 1.93929 2.52520 1.81650 2.08724 1.93186 2.06885 2.05430 1.99832 1.94289 2.08223 2.05758 2.06696 1.99607 2.11893 1.75931 2.18653 2.18600 2.05859 1.94168 2.27015 1.93799 2.15484 2.09809 2.03372 2.15620 2.07972 1.86596 1.94158 1.95423 1.91156 1.92058 1.87022 1.97356 1.96012 1.85406 1.91463 1.91587 1.83952 1.97478 1.87526 1.93190 1.90959 1.91075 1.85749 -2.60667 1.29601 -0.28773 -2.66824 1.81349 -0.56702 -1.29414 2.60446 2.66970 0.28511 0.63519 -1.74940 -0.00148 -3.05414 0.32530 -2.97007 -1.43622 1.55160 -0.61882 2.36899 2.60829 -0.68708 2.67718 0.08144 -1.07626 2.61118 1.08969 -2.59753 -2.66598 -0.07002 2.63959 -0.95190 -0.31435 2.37734 2.99465 -0.32497 -0.32469 2.63887 0.93526 -1.15105 3.03995 -1.77309 2.42378 0.33160 0.24999 -1.92835 2.35245 -2.72176 1.38308 -0.61930 -0.97932 1.13038 -3.13139 1.12624 -3.04724 -1.02582 -3.10535 -0.99565 1.02577 0.39784 -1.69231 2.56152 2.60066 0.51051 -1.51884 -1.66903 2.52401 0.49465 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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-2.60667 1.29601 -0.28773 -2.66824 1.81349 -0.56702 -1.29414 2.60446 2.66970 0.28511 0.63519 -1.74940 -0.00148 -3.05414 0.32530 -2.97007 -1.43622 1.55160 -0.61882 2.36899 2.60829 -0.68708 2.67718 0.08144 -1.07626 2.61118 1.08969 -2.59753 -2.66598 -0.07002 2.63959 -0.95190 -0.31435 2.37734 2.99465 -0.32497 -0.32469 2.63887 0.93526 -1.15105 3.03995 -1.77309 2.42378 0.33160 0.24999 -1.92835 2.35245 -2.72176 1.38308 -0.61930 -0.97932 1.13038 -3.13139 1.12624 -3.04724 -1.02582 -3.10535 -0.99564 1.02577 0.39784 -1.69231 2.56152 2.60066 0.51051 -1.51884 -1.66903 2.52401 0.49465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000007 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.183421e-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 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 14 14 14 16 16 16 18 18 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 20 18 21 22 23 24 1.5185 1.5283 1.6618 1.0897 1.9657 1.4648 1.0941 1.1074 1.4658 1.104 1.0943 1.0907 1.3502 1.3375 1.5152 1.0942 1.5197 1.0948 1.5497 1.104 1.1007 1.5471 1.1042 1.1044 1.1022 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 16 12 12 12 18 18 19 13 13 13 18 18 21 14 14 14 16 16 23 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 15 15 16 17 17 18 19 20 19 20 20 18 21 22 21 22 22 16 23 24 23 24 24 95.6623 121.6632 108.3681 121.628 103.9448 111.1131 144.6832 104.0778 119.5899 110.6871 118.5364 117.7029 114.4954 111.3193 119.3033 117.8906 118.4283 114.3662 121.4055 100.8012 125.2788 125.2486 117.9486 111.2502 130.0698 111.0384 123.4635 120.2116 116.5233 123.541 119.1594 106.9118 111.2441 111.9694 109.5244 110.0414 107.1555 113.0766 112.3067 106.2297 109.7003 109.7712 105.3967 113.1464 107.4446 110.6895 109.4113 109.4781 106.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 11 15 15 15 11 11 11 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 15 14 15 16 17 16 17 18 19 20 18 19 20 18 21 22 18 21 22 16 23 24 16 23 24 16 23 24 14 23 24 14 23 24 14 23 -149.351 74.2557 -16.4855 -152.8788 103.9054 -32.488 -74.1487 149.2244 152.9624 16.3355 36.3938 -100.2331 -0.0849 -174.9896 18.6382 -170.1726 -82.2893 88.8999 -35.456 135.7332 149.444 -39.3668 153.391 4.6662 -61.6653 149.6099 62.4348 -148.8273 -152.7496 -4.0118 151.2375 -54.5399 -18.0112 136.2115 171.5806 -18.6196 -18.6036 151.1963 53.5866 -65.9504 174.1765 -101.5908 138.8722 18.9992 14.3236 -110.4863 134.7856 -155.9455 79.2446 -35.4834 -56.1111 64.7661 -179.4153 64.5289 -174.594 -58.7753 -177.9235 -57.0463 58.7724 22.7944 -96.9621 146.7643 149.0068 29.2503 -87.0233 -95.6285 144.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0156538828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 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AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;18;5;6;7;8;9;10;15;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7196,.461,-.3801;2.4104,-.8449,-.7312;2.1824,.4896,1.0761;3.2158,-.013,.1661;2.7674,-1.0097,-1.7521;1.8698,-1.7045,-.2895;1.6304,-.2457,1.6872;2.3451,1.4536,1.5676;1.7958,1.3388,-1.0212;4.121,.5254,-.1172;-.2133,.1256,-.2564;-.6253,-1.1503,-.0975;-.8987,1.27,-.1593;-1.9402,-1.2079,.6532;-.3387,-1.965,-.7694;-2.4117,1.1652,-.2556;-.4479,2.2215,.141;-2.9303,-.2841,-.1004;-1.8234,-.854,1.6924;-2.342,-2.2315,.702;-2.8035,1.6025,-1.1907;-2.8171,1.7959,.5554;-3.0971,-.7223,-1.0979;-3.9116,-.2717,.4029; 3.1630949 0.7708040 0.6991364 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 0.0000 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035965. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 2.62D+02 9.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 2.82D+01 4.80D-01. 72 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 8.39D-01 8.20D-02. 72 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 8.89D-03 8.95D-03. 72 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 5.62D-05 7.78D-04. 72 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 3.02D-07 4.17D-05. 58 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 1.39D-09 2.35D-06. 13 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 7.96D-12 4.37D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 4.66D-14 3.68D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.33D-09 XBig12= 1.45D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 509 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.38 Bohr**3. 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Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221122890 LenY= 3221074049 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035965. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 2.62D+02 9.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 2.82D+01 4.80D-01. 72 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 8.39D-01 8.20D-02. 72 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 8.88D-03 8.95D-03. 72 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 5.62D-05 7.78D-04. 72 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 3.02D-07 4.16D-05. 58 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 1.39D-09 2.35D-06. 13 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 7.73D-12 4.62D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 4.65D-14 3.16D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.33D-09 XBig12= 1.16D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 509 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.669 -2.352 109.074 2.358 2.670 82.391 195.892 -3.610 133.941 3.438 2.972 98.649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00007 -0.00000 0.00000 0.00008 -0.00000 0.00003 0.00002 -0.00000 0.00001 -0.00002 0.00030 -0.00013 -0.00010 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00011 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 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0.378497e+01 0.578063 1.331038 2 0.278217e+01 0.444384 1.023231 3 0.133974e+01 0.127022 0.292479 4 0.117309e+01 0.069331 0.159641 5 0.861433e+00 -0.064778 -0.149158 6 0.751808e+00 -0.123893 -0.285274 7 0.588773e+00 -0.230052 -0.529715 8 0.529471e+00 -0.276158 -0.635877 9 0.378226e+00 -0.422248 -0.972262 10 0.324505e+00 -0.488779 -1.125456 11 0.299572e+00 -0.523498 -1.205400 12 0.267387e+00 -0.572861 -1.319060 0.314590e+03 2.497746 5.751272 1 0.431785e+01 0.635268 1.462759 2 0.332674e+01 0.522019 1.201993 3 0.193001e+01 0.285558 0.657523 4 0.177520e+01 0.249248 0.573914 5 0.149603e+01 0.174939 0.402812 6 0.140289e+01 0.147024 0.338536 7 0.127243e+01 0.104635 0.240931 8 0.122824e+01 0.089285 0.205586 9 0.112694e+01 0.051901 0.119507 10 0.109607e+01 0.039840 0.091734 11 0.108288e+01 0.034578 0.079620 12 0.106701e+01 0.028167 0.064856 0.100000e+01 0.000000 0.000000 0.610441e+08 7.785643 17.927107 0.664751e+06 5.822659 13.407168 D-TS-BCB-allene-fo_tight_redo ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0729 1.0132 -0.3142 2.3286 -56.8008 -61.1297 -62.1415 2.5060 -2.4147 1.8692 3.2232 -1.1057 -2.1175 2.5060 -2.4147 1.8692 15.4113 3.3966 -0.4482 2.2161 10.0725 -6.6459 3.7333 0.5877 -0.8515 2.3440 -1757.5249 -407.1713 -211.6800 33.7167 -33.3839 9.4281 8.1932 -6.2555 5.3136 -364.3050 -328.5708 -103.4149 8.4918 -1.2729 0.0826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -388.8787428 0. 0. 0. 5.695E-9 2.784E-7 0.2094595 0.2190315 -388.6597113 -388.6587671 -388.7042989 C01 [X(C10H14)] 0.8155445 0.3986108 -0.1236161 -1.163955 0.0189464 -0.0654043 0.3164647 -0.1211909 0.0031881 -0.3422898 -0.0583844 -0.1234621 0.5947867 -0.0018172 -0.0139574 -0.3929813 0.1220668 0.0331089 0.0937952 -0.0358283 0.0998202 0.5606592 0.0326622 0.0307497 -0.1470934 0.062906 -0.0803128 0.4212413 0.110147 0.1696104 -1.2283494 0.0432255 -0.1242214 -0.0432574 0.0116333 0.066788 -0.1536232 0.0973105 0.0013767 0.1285313 0.0019536 0.05007 -0.0221825 0.0678852 -0.0166968 0.0958165 -0.0551946 -0.0434445 -0.0407226 -0.1035902 0.0019867 0.1446777 -0.044316 -0.0137521 0.0315019 0.0546748 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0.000000602 -0.000000027 -0.000000043 0.000000616 -0.000000520 -0.000000163 -0.000000116 -0.000000462 -0.000000063 0.000000324 -0.000000367 -0.000000035 -0.000000075 -0.000000029 0.000000095 -0.000000067 0.000000348 -0.000000111 -0.000000118 -0.000000301 0.000000141 0.000000015 0.000000417 0.000000121 -0.000000239 0.000000537 -0.000000116 -0.000000264 -0.000000182 -0.000000185 0.000000006 -0.000000582 0.000000018 -0.000000270 0.000000235 0.000000160 0.000000292 0.000000324 0.000000225 -0.000000012 0.000000713 -0.000000200 -0.000000558 -0.000000288 -0.000000129 -0.000000087 -0.000000348 0.000000003 -0.000000560 0.000000357 0.000000039 -0.000000226 0.000000262 120.107 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;18;5;6;7;8;9;10;15;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7196,.461,-.3801;2.4104,-.8449,-.7312;2.1824,.4896,1.0761;3.2158,-.013,.1661;2.7674,-1.0097,-1.7521;1.8698,-1.7045,-.2895;1.6304,-.2457,1.6872;2.3451,1.4537,1.5676;1.7958,1.3389,-1.0212;4.121,.5254,-.1172;-.2133,.1256,-.2564;-.6253,-1.1503,-.0975;-.8987,1.27,-.1593;-1.9402,-1.2079,.6532;-.3387,-1.965,-.7695;-2.4117,1.1652,-.2556;-.4479,2.2215,.141;-2.9303,-.2841,-.1004;-1.8234,-.854,1.6924;-2.342,-2.2315,.702;-2.8035,1.6025,-1.1907;-2.8171,1.7959,.5554;-3.0971,-.7223,-1.0979;-3.9116,-.2717,.4029; Gaussian 16 GINC-N7011 ZW519 D-TS-BCB-allene-fo_tight_redo ES64L-G16RevC.02 66 C1[X(C10H14)] 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;18;5;6;7;8;9;10;15;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7196,.461,-.3801;2.4104,-.8449,-.7312;2.1824,.4896,1.0761;3.2158,-.013,.1661;2.7674,-1.0097,-1.7521;1.8698,-1.7045,-.2895;1.6304,-.2457,1.6872;2.3451,1.4537,1.5676;1.7958,1.3389,-1.0212;4.121,.5254,-.1172;-.2133,.1256,-.2564;-.6253,-1.1503,-.0975;-.8987,1.27,-.1593;-1.9402,-1.2079,.6532;-.3387,-1.965,-.7695;-2.4117,1.1652,-.2556;-.4479,2.2215,.141;-2.9303,-.2841,-.1004;-1.8234,-.854,1.6924;-2.342,-2.2315,.702;-2.8035,1.6025,-1.1907;-2.8171,1.7959,.5554;-3.0971,-.7223,-1.0979;-3.9116,-.2717,.4029; D-TS-BCB-allene-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9542652.1.houk_pod_xgold.q/Gau-16702.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 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 14 14 14 16 16 16 18 18 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 20 18 21 22 23 24 1.5185 1.5283 1.6618 1.0897 1.9657 1.4648 1.0941 1.1074 1.4658 1.104 1.0943 1.0907 1.3502 1.3375 1.5152 1.0942 1.5197 1.0948 1.5497 1.104 1.1007 1.5471 1.1042 1.1044 1.1022 1.1029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 16 12 12 12 18 18 19 13 13 13 18 18 21 14 14 14 16 16 23 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 15 15 16 17 17 18 19 20 19 20 20 18 21 22 21 22 22 16 23 24 23 24 24 95.6623 121.6632 108.3681 121.628 103.9448 111.1131 144.6832 104.0778 119.5899 110.6871 118.5364 117.7029 114.4954 111.3193 119.3033 117.8906 118.4283 114.3662 121.4055 100.8012 125.2788 125.2486 117.9486 111.2502 130.0698 111.0384 123.4635 120.2116 116.5233 123.541 119.1594 106.9118 111.2441 111.9694 109.5244 110.0414 107.1555 113.0766 112.3067 106.2297 109.7003 109.7712 105.3967 113.1464 107.4446 110.6895 109.4113 109.4781 106.4264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 11 15 15 15 11 11 11 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 15 14 15 16 17 16 17 18 19 20 18 19 20 18 21 22 18 21 22 16 23 24 16 23 24 16 23 24 14 23 24 14 23 24 14 23 24 -149.351 74.2557 -16.4855 -152.8788 103.9054 -32.488 -74.1487 149.2244 152.9624 16.3355 36.3938 -100.2331 -0.0849 -174.9896 18.6382 -170.1726 -82.2893 88.8999 -35.456 135.7332 149.444 -39.3668 153.391 4.6662 -61.6653 149.6099 62.4348 -148.8273 -152.7496 -4.0118 151.2375 -54.5399 -18.0112 136.2115 171.5806 -18.6196 -18.6036 151.1963 53.5866 -65.9504 174.1765 -101.5908 138.8722 18.9992 14.3236 -110.4863 134.7856 -155.9455 79.2446 -35.4834 -56.1111 64.7661 -179.4153 64.5289 -174.594 -58.7753 -177.9235 -57.0463 58.7724 22.7944 -96.9621 146.7643 149.0068 29.2503 -87.0233 -95.6285 144.615 28.3414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03120 0.00160 0.00184 0.00616 0.00739 0.00910 0.01214 0.01423 0.01476 0.01531 0.01761 0.02485 0.02773 0.02919 0.03036 0.03350 0.03409 0.03828 0.03908 0.03923 0.04178 0.04236 0.04450 0.05029 0.05494 0.05763 0.06555 0.06850 0.07193 0.07746 0.08030 0.08457 0.09510 0.09733 0.10217 0.10493 0.10902 0.14026 0.15325 0.16309 0.19062 0.20083 0.20962 0.21829 0.24437 0.26113 0.26471 0.29254 0.30552 0.31187 0.32879 0.32995 0.33364 0.33475 0.33640 0.33910 0.33936 0.34228 0.35678 0.35852 0.35984 0.36097 0.36802 0.37079 0.53622 0.57004 R5 R3 D3 D7 D2 1 0.82892 -0.28021 0.13548 0.13534 -0.13300 D10 A10 A14 A25 A3 Angle between quadratic step and forces= 90.00 degrees. 1 2 0.00000189 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 A49 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 2.86951 2.88797 3.14028 2.05925 3.71467 2.76816 2.06746 2.09265 2.77003 2.08618 2.06784 2.06114 2.55142 2.52744 2.86337 2.06769 2.87190 2.06896 2.92846 2.08625 2.08011 2.92356 2.08665 2.08707 2.08282 2.08426 1.66962 2.12342 1.89138 2.12281 1.81418 1.93929 2.52520 1.81650 2.08724 1.93186 2.06885 2.05430 1.99832 1.94289 2.08223 2.05758 2.06696 1.99607 2.11893 1.75931 2.18653 2.18600 2.05859 1.94168 2.27015 1.93799 2.15484 2.09809 2.03372 2.15620 2.07972 1.86596 1.94158 1.95423 1.91156 1.92058 1.87022 1.97356 1.96012 1.85406 1.91463 1.91587 1.83952 1.97478 1.87526 1.93190 1.90959 1.91075 1.85749 -2.60667 1.29601 -0.28773 -2.66824 1.81349 -0.56702 -1.29414 2.60446 2.66970 0.28511 0.63519 -1.74940 -0.00148 -3.05414 0.32530 -2.97007 -1.43622 1.55160 -0.61882 2.36899 2.60829 -0.68708 2.67718 0.08144 -1.07626 2.61118 1.08969 -2.59753 -2.66598 -0.07002 2.63959 -0.95190 -0.31435 2.37734 2.99465 -0.32497 -0.32469 2.63887 0.93526 -1.15105 3.03995 -1.77309 2.42378 0.33160 0.24999 -1.92835 2.35245 -2.72176 1.38308 -0.61930 -0.97932 1.13038 -3.13139 1.12624 -3.04724 -1.02582 -3.10535 -0.99565 1.02577 0.39784 -1.69231 2.56152 2.60066 0.51051 -1.51884 -1.66903 2.52401 0.49465 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.86951 2.88797 3.14028 2.05925 3.71467 2.76816 2.06746 2.09265 2.77003 2.08618 2.06784 2.06114 2.55142 2.52744 2.86337 2.06769 2.87190 2.06896 2.92846 2.08625 2.08011 2.92356 2.08665 2.08707 2.08282 2.08426 1.66962 2.12342 1.89138 2.12281 1.81418 1.93929 2.52520 1.81650 2.08724 1.93186 2.06885 2.05430 1.99832 1.94289 2.08223 2.05758 2.06696 1.99607 2.11893 1.75931 2.18653 2.18600 2.05859 1.94168 2.27015 1.93799 2.15484 2.09809 2.03372 2.15620 2.07972 1.86596 1.94158 1.95423 1.91156 1.92058 1.87022 1.97356 1.96012 1.85406 1.91463 1.91587 1.83952 1.97478 1.87526 1.93190 1.90959 1.91075 1.85749 -2.60667 1.29601 -0.28773 -2.66824 1.81349 -0.56702 -1.29414 2.60446 2.66970 0.28511 0.63519 -1.74940 -0.00148 -3.05414 0.32530 -2.97007 -1.43622 1.55160 -0.61882 2.36899 2.60829 -0.68708 2.67718 0.08144 -1.07626 2.61118 1.08969 -2.59753 -2.66598 -0.07002 2.63959 -0.95190 -0.31435 2.37734 2.99465 -0.32497 -0.32469 2.63887 0.93526 -1.15105 3.03995 -1.77309 2.42378 0.33160 0.24999 -1.92835 2.35245 -2.72176 1.38308 -0.61930 -0.97932 1.13038 -3.13139 1.12624 -3.04724 -1.02582 -3.10535 -0.99564 1.02577 0.39784 -1.69231 2.56152 2.60066 0.51051 -1.51884 -1.66903 2.52401 0.49465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000007 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.180725e-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 1 1 1 1 1 2 2 2 3 3 3 4 11 11 12 12 13 13 14 14 14 16 16 16 18 18 2 3 4 9 11 4 5 6 4 7 8 10 12 13 14 15 16 17 18 19 20 18 21 22 23 24 1.5185 1.5283 1.6618 1.0897 1.9657 1.4648 1.0941 1.1074 1.4658 1.104 1.0943 1.0907 1.3502 1.3375 1.5152 1.0942 1.5197 1.0948 1.5497 1.104 1.1007 1.5471 1.1042 1.1044 1.1022 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 4 9 1 1 4 4 5 1 1 4 4 7 1 2 2 3 1 1 12 11 11 14 11 11 16 12 12 12 18 18 19 13 13 13 18 18 21 14 14 14 16 16 23 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 3 9 11 9 11 9 11 11 5 6 5 6 6 7 8 7 8 8 10 3 10 10 12 13 13 14 15 15 16 17 17 18 19 20 19 20 20 18 21 22 21 22 22 16 23 24 23 24 24 95.6623 121.6632 108.3681 121.628 103.9448 111.1131 144.6832 104.0778 119.5899 110.6871 118.5364 117.7029 114.4954 111.3193 119.3033 117.8906 118.4283 114.3662 121.4055 100.8012 125.2788 125.2486 117.9486 111.2502 130.0698 111.0384 123.4635 120.2116 116.5233 123.541 119.1594 106.9118 111.2441 111.9694 109.5244 110.0414 107.1555 113.0766 112.3067 106.2297 109.7003 109.7712 105.3967 113.1464 107.4446 110.6895 109.4113 109.4781 106.4264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 9 9 11 11 2 2 9 9 11 11 9 11 2 2 3 3 4 4 9 9 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 11 15 15 15 11 11 11 17 17 17 12 12 12 19 19 19 20 20 20 13 13 13 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 5 6 5 6 5 6 7 8 7 8 7 8 10 10 12 13 12 13 12 13 12 13 3 10 3 10 2 10 2 10 14 15 14 15 16 17 16 17 18 19 20 18 19 20 18 21 22 18 21 22 16 23 24 16 23 24 16 23 24 14 23 24 14 23 24 14 23 -149.351 74.2557 -16.4855 -152.8788 103.9054 -32.488 -74.1487 149.2244 152.9624 16.3355 36.3938 -100.2331 -0.0849 -174.9896 18.6382 -170.1726 -82.2893 88.8999 -35.456 135.7332 149.444 -39.3668 153.391 4.6662 -61.6653 149.6099 62.4348 -148.8273 -152.7496 -4.0118 151.2375 -54.5399 -18.0112 136.2115 171.5806 -18.6196 -18.6036 151.1963 53.5866 -65.9504 174.1765 -101.5908 138.8722 18.9992 14.3236 -110.4863 134.7856 -155.9455 79.2446 -35.4834 -56.1111 64.7661 -179.4153 64.5289 -174.594 -58.7753 -177.9235 -57.0463 58.7724 22.7944 -96.9621 146.7643 149.0068 29.2503 -87.0233 -95.6285 144.615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 220 A 210 A 210 348 220 37 37 507.9772751296 24 24 24 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0156540209 0.000000 1.518480 0.000000 1.528250 2.258154 0.000000 1.661763 1.464849 1.465839 0.000000 2.267903 1.094051 3.254108 2.207697 0.000000 2.172587 1.107383 2.603185 2.209143 1.851459 0.000000 2.186558 2.610763 1.103960 2.209383 3.702104 2.468326 0.000000 2.273737 3.251429 1.094252 2.207547 4.155326 3.694363 1.847399 0.000000 1.089706 2.287012 2.295566 2.292046 2.644585 3.130937 3.142241 2.648915 0.000000 2.416620 2.276174 2.276783 1.090707 2.619479 3.173355 3.170775 2.618022 2.624043 0.000000 1.965717 2.837435 2.765410 3.457789 3.522921 2.773007 2.704550 3.411166 2.468514 4.354976 0.000000 2.859148 3.116088 3.456816 4.014531 3.777301 2.563041 3.015193 4.286742 3.593168 5.033463 1.350154 0.000000 2.749297 3.968576 3.410007 4.322098 4.601571 4.065566 3.478916 3.679367 2.829828 5.074801 1.337466 2.436509 0.000000 4.152986 4.579955 4.478415 5.315000 5.290254 3.956170 3.839823 5.126788 4.821562 6.351110 2.363830 1.515231 2.808009 0.000000 3.205271 2.968790 3.973285 4.161712 3.395081 2.275036 3.587252 4.934718 3.941420 5.149452 2.156230 1.094176 3.339275 2.271931 0.000000 4.192780 5.245888 4.830711 5.764952 5.813219 5.154372 4.701449 5.102403 4.280162 6.565477 2.431830 2.928844 1.519743 2.584521 3.789349 0.000000 2.840565 4.281694 3.285127 4.291361 4.935857 4.579299 3.577231 3.228814 2.676577 4.880401 2.146082 3.384873 1.094845 3.774907 4.285675 2.264891 0.000000 4.717532 5.406959 5.303038 6.157804 5.976528 5.009388 4.898635 5.799276 5.081142 7.097661 2.752117 2.462425 2.558558 1.549672 3.160545 1.547082 3.535328 0.000000 4.310158 4.878410 4.269832 5.332006 5.741499 4.276775 3.506973 4.766286 5.027032 6.365055 2.711031 2.174164 2.965660 1.103995 3.082040 2.866659 3.709071 2.182622 0.000000 4.991770 5.153875 5.292907 6.008188 5.798489 4.358933 4.549102 6.024870 5.730524 7.074117 3.317527 2.180716 3.884047 1.100748 2.499884 3.529803 4.871514 2.186843 1.774077 0.000000 4.734829 5.778004 5.588931 6.378262 6.178506 5.795523 5.599782 5.842792 4.609955 7.089535 3.124634 3.676708 2.191527 3.470433 4.356549 1.104206 2.775881 2.182767 3.912473 4.300645 0.000000 4.820640 5.996266 5.193465 6.310213 6.662031 5.910412 5.022824 5.271588 4.896264 7.085469 3.198191 3.729672 2.113671 3.130674 4.694805 1.104432 2.442521 2.183847 3.049890 4.057964 1.756875 0.000000 5.011597 5.521032 5.836761 6.477105 5.907913 5.127198 5.507518 6.438684 5.309859 7.390520 3.121399 2.700738 3.111779 2.154147 3.043136 2.177538 4.149554 1.102178 3.070011 2.467284 2.345128 3.025353 0.000000 5.732449 6.448468 6.178179 7.136033 7.056834 5.996435 5.688949 6.593940 6.098928 8.088865 3.777577 3.438424 3.430860 2.196748 4.123981 2.178967 4.275737 1.102943 2.522398 2.528665 2.698227 2.344369 1.766014 0.000000 C10H14 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 0 120.107 AuxInfo=1/0/N:1;2;3;4;11;12;13;14;16;18;5;6;7;8;9;10;15;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7196,.461,-.3801;2.4104,-.8449,-.7312;2.1824,.4896,1.0761;3.2158,-.013,.1661;2.7674,-1.0097,-1.7521;1.8698,-1.7045,-.2895;1.6304,-.2457,1.6872;2.3451,1.4536,1.5676;1.7958,1.3388,-1.0212;4.121,.5254,-.1172;-.2133,.1256,-.2564;-.6253,-1.1503,-.0975;-.8987,1.27,-.1593;-1.9402,-1.2079,.6532;-.3387,-1.965,-.7694;-2.4117,1.1652,-.2556;-.4479,2.2215,.141;-2.9303,-.2841,-.1004;-1.8234,-.854,1.6924;-2.342,-2.2315,.702;-2.8035,1.6025,-1.1907;-2.8171,1.7959,.5554;-3.0971,-.7223,-1.0979;-3.9116,-.2717,.4029; 3.1630949 0.7708040 0.6991364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -388.878742825450 -388.878742825 1 0.0000 3.841614398831e+02 -1.914045820187e+03 6.330440163702e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221122890 LenY= 3221074049 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7195 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035965. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 2.62D+02 9.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 2.82D+01 4.80D-01. 72 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 8.39D-01 8.20D-02. 72 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 8.88D-03 8.95D-03. 72 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 5.62D-05 7.78D-04. 72 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 3.02D-07 4.16D-05. 58 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 1.39D-09 2.35D-06. 13 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 7.73D-12 4.63D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 4.66D-14 3.15D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.33D-09 XBig12= 1.16D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 509 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.669 -2.352 109.074 2.358 2.670 82.391 195.892 -3.610 133.941 3.438 2.972 98.649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H H H H H H C C C C H C H C H H H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00007 -0.00000 0.00000 0.00008 -0.00000 0.00003 0.00002 -0.00000 0.00001 -0.00002 0.00030 -0.00013 -0.00010 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00011 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00010 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 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