Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-UwB97x-D/def2-SVP ES64L-G16RevA.03 9-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (5D, 7F) def2SVP UwB97XD def2SVP FTS # opt=(calcFC,ts,noeigen,maxstep=10,gdiis,recalc=30) freq=noraman uwB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm guess=(mix,always) 318.2628999999998 0 1 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0907,.0745,-.0259;.3649,-1.01,-.786;.9295,.2424,.9935;.9145,1.0695,1.9008;.9768,-2.7481,1.0539;.4333,-4.0935,1.3399;-.5279,-4.6604,.491;.856,-4.8195,2.4644;-1.0631,-5.9178,.7659;-.8722,-4.1031,-.3836;.3187,-6.0739,2.7395;1.6227,-4.4026,3.122;-.6424,-6.6272,1.8906;-1.8159,-6.3438,.0987;.6578,-6.6282,3.6177;-1.06,-7.6137,2.1049;2.0415,-.7814,1.1256;3.3988,-.5229,.7521;3.7086,.6198,-.0195;4.4326,-1.402,1.1434;5.0206,.8682,-.394;2.9131,1.3059,-.3185;5.7408,-1.1469,.7623;4.1916,-2.2829,1.7423;6.033,-.0141,-.0052;5.262,1.7509,-.9888;6.5414,-1.8251,1.063;7.0657,.1857,-.3001;.0763,-.8638,-2.2446;-.1792,-1.9678,-3.0723;.0475,.4198,-2.8099;-.4425,-1.7925,-4.4291;-.1928,-2.9762,-2.6529;-.2105,.595,-4.1672;.2315,1.281,-2.1651;-.4551,-.5112,-4.9818;-.647,-2.6626,-5.0573;-.2217,1.6017,-4.5917;-.6612,-.375,-6.0461;1.5724,-1.925,1.9321;1.64,-1.9939,3.0197;.945,-2.1998,-.3283;1.2486,-2.9096,-1.1037; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/b/ts4/singlet_diradical/dis-ts6prime_uwb97xd_guess-mix-always.log nprocshared=44 mem=120GB chk=0.chk # opt=(calcFC,ts,noeigen,maxstep=10,gdiis,recalc=30) freq=noraman uwB9 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,38=1,71=30/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=10,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5,53=10/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=30/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-UwB97x-D/def2-SVP 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 42 7 8 9 10 11 12 13 14 13 15 16 18 40 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.3524 1.3308 1.4941 1.4006 1.2278 1.5173 1.4789 1.343 1.4873 1.4021 1.4037 1.394 1.0927 1.3921 1.0927 1.3947 1.0924 1.3966 1.0925 1.0925 1.4313 1.4759 1.4132 1.4124 1.3868 1.0923 1.3862 1.0921 1.3981 1.0914 1.3991 1.0915 1.0925 1.4033 1.4029 1.3932 1.0922 1.3926 1.0915 1.3955 1.0924 1.3955 1.0925 1.0926 1.0918 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 1 1 29 1 1 4 6 6 40 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 3 29 42 42 4 17 17 40 42 42 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 40 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 5 43 43 113.8221 115.5344 125.5595 118.8253 130.0442 116.3289 113.5224 126.4468 120.4801 113.0322 120.1747 120.9871 118.8357 120.5665 119.6305 119.7942 120.5437 119.7364 119.7148 120.1332 119.7276 120.1389 120.1641 119.7517 120.0823 119.7534 120.1403 120.1058 123.3927 109.7258 125.7281 119.7647 120.6279 119.6071 119.9797 119.846 120.1742 120.0059 119.4995 120.494 119.7948 120.0847 120.1204 119.7941 120.1407 120.0647 120.8169 119.6024 119.58 122.2818 119.1347 118.5814 120.6571 120.1387 119.1934 120.775 118.7163 120.5087 120.1944 119.6829 120.121 120.1102 119.7727 120.1171 119.6763 120.1302 120.1925 104.9831 129.8019 124.9977 128.7343 115.7452 114.429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 2 2 1 1 42 42 1 1 29 29 1 1 4 4 40 40 42 42 6 6 42 42 6 6 40 40 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 17 17 17 17 6 6 6 6 40 40 40 40 42 42 42 42 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 40 40 40 40 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 5 43 5 43 18 40 18 40 7 8 7 8 17 41 17 41 2 43 2 43 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 41 5 41 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -145.8543 30.8236 -175.4279 0.5698 -155.6993 23.77 27.3853 -153.1455 22.5193 -170.2101 -160.9024 6.3682 103.6454 -88.0161 -79.6954 88.6431 158.992 -20.4267 -23.5045 157.0769 174.7221 -10.5191 -2.9402 171.8186 123.0285 -44.3805 -59.1534 133.4376 -178.8526 0.0675 0.5785 179.4986 178.7129 -2.1101 -0.7134 178.4636 -0.1811 179.6171 -179.0995 0.6987 0.4511 179.9366 -178.726 0.7594 -0.0922 -179.8534 -179.8896 0.3493 -0.0423 179.7189 -179.5261 0.2352 -13.1663 167.0615 -179.6113 0.6165 86.4882 -88.5972 -105.5103 79.4043 -179.4256 0.6397 0.349 -179.5858 179.3012 -0.4121 -0.4714 179.8154 -0.0316 -179.9241 179.9029 0.0104 0.2746 -179.9673 179.985 -0.2569 -0.169 -179.8735 179.7234 0.0189 0.0464 179.751 -179.7118 -0.0073 -179.9056 1.3025 0.6223 -178.1695 179.6294 -0.3676 -0.8816 179.1214 0.0075 -179.5222 178.8107 -0.7191 0.5105 -179.551 -179.4925 0.446 -0.3923 179.9651 179.1354 -0.5073 0.1353 179.7777 -179.803 -0.1606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 43 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.07171 0.00330 0.00618 0.00768 0.00989 0.01253 0.01331 0.01547 0.01636 0.01710 0.01748 0.01810 0.01825 0.01832 0.01856 0.01919 0.01926 0.02087 0.02299 0.02339 0.02371 0.02380 0.02429 0.02485 0.02505 0.02603 0.02648 0.02665 0.02697 0.02821 0.02839 0.02963 0.02976 0.02998 0.03015 0.03041 0.03059 0.03067 0.03955 0.05799 0.09387 0.10743 0.10757 0.10850 0.11227 0.11299 0.11340 0.11412 0.11619 0.11686 0.11806 0.12118 0.12149 0.12231 0.12313 0.12473 0.12501 0.12637 0.13307 0.15714 0.16983 0.17810 0.18730 0.18890 0.19245 0.19264 0.19311 0.19350 0.19772 0.19880 0.19911 0.20052 0.20155 0.21054 0.23249 0.24356 0.25271 0.28040 0.29705 0.29871 0.30433 0.32096 0.32300 0.33090 0.34561 0.35927 0.36144 0.36316 0.36370 0.36377 0.36399 0.36485 0.36545 0.36558 0.36600 0.36618 0.36671 0.36763 0.36794 0.36888 0.36913 0.37016 0.37377 0.41738 0.43235 0.43364 0.43668 0.43716 0.43923 0.44746 0.47546 0.47916 0.48836 0.48839 0.48880 0.49092 0.49142 0.50941 0.52696 0.52719 0.53080 0.59224 0.82367 D57 D27 D14 D9 D16 1 -0.30302 0.28899 0.27239 -0.27221 0.23360 D25 D58 D11 A10 A68 Angle between quadratic step and forces= 79.38 degrees. 1 2 0.00005841 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.55563 2.51481 2.82338 2.64679 2.32019 2.86723 2.79468 2.53789 2.81051 2.64958 2.65259 2.63433 2.06496 2.63064 2.06493 2.63553 2.06436 2.63913 2.06444 2.06451 2.70473 2.78901 2.67056 2.66899 2.62074 2.06407 2.61955 2.06384 2.64199 2.06250 2.64390 2.06262 2.06451 2.65177 2.65107 2.63274 2.06399 2.63171 2.06256 2.63706 2.06441 2.63707 2.06459 2.06475 2.06325 2.06770 1.98657 2.01646 2.19143 2.07389 2.26970 2.03032 1.98134 2.20691 2.10277 1.97278 2.09744 2.11162 2.07407 2.10428 2.08795 2.09080 2.10388 2.08979 2.08942 2.09672 2.08964 2.09682 2.09726 2.09006 2.09583 2.09009 2.09684 2.09624 2.15361 1.91508 2.19437 2.09029 2.10535 2.08754 2.09404 2.09171 2.09744 2.09450 2.08566 2.10302 2.09081 2.09587 2.09650 2.09080 2.09685 2.09553 2.10865 2.08746 2.08706 2.13422 2.07929 2.06964 2.10586 2.09682 2.08032 2.10792 2.07199 2.10327 2.09779 2.08886 2.09651 2.09632 2.09043 2.09644 2.08874 2.09667 2.09776 1.83230 2.26547 2.18162 2.24684 2.02013 1.99716 -2.54564 0.53797 -3.06179 0.00994 -2.71746 0.41486 0.47796 -2.67289 0.39304 -2.97073 -2.80828 0.11115 1.80895 -1.53617 -1.39095 1.54711 2.77493 -0.35651 -0.41023 2.74151 3.04948 -0.18359 -0.05132 2.99880 2.14725 -0.77459 -1.03242 2.32892 -3.12157 0.00118 0.01010 3.13284 3.11913 -0.03683 -0.01245 3.11478 -0.00316 3.13491 -3.12588 0.01219 0.00787 3.14049 -3.11936 0.01325 -0.00161 -3.13903 -3.13967 0.00610 -0.00074 3.13669 -3.13332 0.00410 -0.22979 2.91577 -3.13481 0.01076 1.50950 -1.54631 -1.84150 1.38587 -3.13157 0.01116 0.00609 -3.13436 3.12940 -0.00719 -0.00823 3.13837 -0.00055 -3.14027 3.13990 0.00018 0.00479 -3.14102 3.14133 -0.00448 -0.00295 -3.13938 3.13677 0.00033 0.00081 3.13725 -3.13656 -0.00013 -3.13995 0.02273 0.01086 -3.10964 3.13513 -0.00642 -0.01539 3.12626 0.00013 -3.13325 3.12083 -0.01255 0.00891 -3.13376 -3.13274 0.00778 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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 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00008 -0.00008 -0.00008 -0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 2.51481 2.82338 2.64679 2.32018 2.86724 2.79468 2.53789 2.81051 2.64958 2.65259 2.63433 2.06496 2.63064 2.06493 2.63553 2.06436 2.63913 2.06444 2.06451 2.70472 2.78901 2.67056 2.66900 2.62074 2.06407 2.61955 2.06384 2.64199 2.06250 2.64390 2.06262 2.06451 2.65177 2.65107 2.63274 2.06399 2.63171 2.06256 2.63706 2.06441 2.63707 2.06459 2.06475 2.06325 2.06770 1.98658 2.01646 2.19143 2.07389 2.26969 2.03031 1.98135 2.20690 2.10277 1.97279 2.09744 2.11162 2.07408 2.10428 2.08794 2.09081 2.10388 2.08979 2.08942 2.09672 2.08964 2.09682 2.09726 2.09006 2.09583 2.09009 2.09684 2.09624 2.15361 1.91508 2.19437 2.09029 2.10535 2.08754 2.09404 2.09171 2.09744 2.09450 2.08566 2.10302 2.09081 2.09587 2.09650 2.09080 2.09685 2.09553 2.10866 2.08745 2.08706 2.13422 2.07929 2.06964 2.10586 2.09681 2.08032 2.10792 2.07199 2.10328 2.09779 2.08886 2.09651 2.09632 2.09043 2.09644 2.08875 2.09667 2.09776 1.83231 2.26546 2.18162 2.24684 2.02013 1.99717 -2.54564 0.53798 -3.06179 0.00996 -2.71745 0.41488 0.47797 -2.67288 0.39301 -2.97075 -2.80830 0.11113 1.80894 -1.53617 -1.39095 1.54712 2.77485 -0.35659 -0.41031 2.74144 3.04949 -0.18361 -0.05131 2.99878 2.14727 -0.77458 -1.03240 2.32894 -3.12156 0.00118 0.01010 3.13284 3.11913 -0.03684 -0.01245 3.11477 -0.00317 3.13490 -3.12587 0.01219 0.00787 3.14048 -3.11936 0.01326 -0.00161 -3.13903 -3.13966 0.00610 -0.00073 3.13669 -3.13332 0.00411 -0.22980 2.91577 -3.13482 0.01074 1.50949 -1.54629 -1.84150 1.38590 -3.13157 0.01116 0.00609 -3.13437 3.12940 -0.00719 -0.00823 3.13837 -0.00055 -3.14027 3.13990 0.00018 0.00479 -3.14102 3.14133 -0.00448 -0.00295 -3.13938 3.13677 0.00033 0.00081 3.13725 -3.13656 -0.00013 -3.13995 0.02273 0.01086 -3.10965 3.13512 -0.00641 -0.01539 3.12626 0.00013 -3.13325 3.12084 -0.01254 0.00891 -3.13375 -3.13274 0.00778 -0.00685 3.14098 3.12650 -0.00885 0.00236 3.13771 -3.13816 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000283 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.156352e-10 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 42 7 8 9 10 11 12 13 14 13 15 16 18 40 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.3524 1.3308 1.4941 1.4006 1.2278 1.5173 1.4789 1.343 1.4873 1.4021 1.4037 1.394 1.0927 1.3921 1.0927 1.3947 1.0924 1.3966 1.0925 1.0925 1.4313 1.4759 1.4132 1.4124 1.3868 1.0923 1.3862 1.0921 1.3981 1.0914 1.3991 1.0915 1.0925 1.4033 1.4029 1.3932 1.0922 1.3926 1.0915 1.3955 1.0924 1.3955 1.0925 1.0926 1.0918 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 1 1 29 1 1 4 6 6 40 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 3 29 42 42 4 17 17 40 42 42 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 40 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 5 43 43 113.8221 115.5344 125.5595 118.8253 130.0442 116.3289 113.5224 126.4468 120.4801 113.0322 120.1747 120.9871 118.8357 120.5665 119.6305 119.7942 120.5437 119.7364 119.7148 120.1332 119.7276 120.1389 120.1641 119.7517 120.0823 119.7534 120.1403 120.1058 123.3927 109.7258 125.7281 119.7647 120.6279 119.6071 119.9797 119.846 120.1742 120.0059 119.4995 120.494 119.7948 120.0847 120.1204 119.7941 120.1407 120.0647 120.8169 119.6024 119.58 122.2818 119.1347 118.5814 120.6571 120.1387 119.1934 120.775 118.7163 120.5087 120.1944 119.6829 120.121 120.1102 119.7727 120.1171 119.6763 120.1302 120.1925 104.9831 129.8019 124.9977 128.7343 115.7452 114.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 2 2 1 1 42 42 1 1 29 29 1 1 4 4 40 40 42 42 6 6 42 42 6 6 40 40 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 17 17 17 17 6 6 6 6 40 40 40 40 42 42 42 42 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 40 40 40 40 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 5 43 5 43 18 40 18 40 7 8 7 8 17 41 17 41 2 43 2 43 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 41 5 41 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -145.8543 30.8236 -175.4279 0.5698 -155.6993 23.77 27.3853 -153.1455 22.5193 -170.2101 -160.9024 6.3682 103.6454 -88.0161 -79.6954 88.6431 158.992 -20.4267 -23.5045 157.0769 174.7221 -10.5191 -2.9402 171.8186 123.0285 -44.3805 -59.1534 133.4376 -178.8526 0.0675 0.5785 179.4986 178.7129 -2.1101 -0.7134 178.4636 -0.1811 179.6171 -179.0995 0.6987 0.4511 179.9366 -178.726 0.7594 -0.0922 -179.8534 -179.8896 0.3493 -0.0423 179.7189 -179.5261 0.2352 -13.1663 167.0615 -179.6113 0.6165 86.4882 -88.5972 -105.5103 79.4043 -179.4256 0.6397 0.349 -179.5858 179.3012 -0.4121 -0.4714 179.8154 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 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3.851592 5.547032 5.889103 5.778943 6.569285 2.492361 2.974469 3.718381 4.348355 2.702091 4.887081 3.999914 5.144623 5.011238 5.830038 6.213205 2.361889 3.425498 0.000000 3.377420 2.119041 3.799327 4.997124 2.180638 2.835062 2.960461 4.066164 4.229586 2.537936 5.064404 4.497295 5.134456 4.757201 6.038961 6.144415 3.182395 3.709940 4.436628 4.178564 5.385506 4.599692 5.173843 4.141688 5.699166 6.151465 5.821030 6.638182 2.619353 2.607865 3.929157 3.894382 2.117107 4.878108 4.440937 4.867679 4.391519 5.888885 5.873580 3.207873 4.241909 1.094179 0.000000 0.2179255 0.1767541 0.1175536 27 -1053.58454017 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 2.27D-01 1.10D-01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 6.97D-02 3.90D-02. 126 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 2.38D-03 5.87D-03. 126 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 3.69D-05 5.20D-04. 126 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 5.15D-07 5.07D-05. 126 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 4.51D-09 4.40D-06. 120 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 3.04D-11 2.79D-07. 68 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 1.67D-13 1.73D-08. 13 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 2.49D-15 2.44D-09. 5 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 5.82D-15 4.27D-09. 3 vectors produced by pass 10 Test12= 6.35D-14 1.00D-09 XBig12= 2.38D-15 3.25D-09. 1 vectors produced by pass 11 Test12= 6.35D-14 1.00D-09 XBig12= 1.04D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 966 with 132 vectors. 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-0.0763 0.319 0.6818 -0.6584 0.3694 0.5502 0.7488 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 40 C 13 0.0372 -0.1444 0.9888 0.8726 -0.4776 -0.1026 0.487 0.8666 0.1083 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 41 H 1 -0.1818 -0.1034 0.9779 -0.4545 0.8907 0.0097 0.872 0.4427 0.2089 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 42 C 13 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4338 -5.5657 -2.0967 9.5202 -108.4216 -125.8552 -136.6389 -0.9287 6.3337 -14.5697 15.2169 -2.2166 -13.0003 -0.9287 6.3337 -14.5697 -315.8935 649.8992 27.2031 -207.7634 240.9364 41.6528 -196.2823 207.2531 50.2838 -46.8317 -3735.5572 -6614.6812 -3870.4097 48.4475 -432.5134 408.2795 452.2219 -288.1433 690.5801 -2059.0245 -1686.6593 -1710.6112 142.4269 -66.9559 -20.1372 0 -1053.5845402 0. 0. 0. 5.065E-9 1.755E-6 11.3134098,-1.6479862,-9.6654236,-0.6904588,4.7089795,-10.8321805 C01 [X(C24H17N1O1)] 2.9246753 -2.1897245 -0.8248984 0.|0.|0.|0.|0.|0. -0.000000254 -0.000001704 -0.000002585 -0.000001176 0.000001659 -0.000001441 0.000000718 0.000001765 0.000003031 -0.000003454 0.000000320 -0.000001689 -0.000001864 0.000000513 -0.000000083 -0.000000997 -0.000000592 -0.000000350 -0.000000379 0.000000017 -0.000001830 -0.000001848 0.000001036 -0.000000050 -0.000000997 -0.000000718 -0.000001742 0.000000181 0.000000166 -0.000001724 -0.000002409 -0.000000362 -0.000001293 -0.000002956 0.000000273 -0.000000334 -0.000001620 0.000000362 -0.000001546 0.000000030 0.000000117 -0.000002333 -0.000003025 0.000000033 -0.000000580 -0.000001802 -0.000000103 -0.000001963 -0.000001212 -0.000000985 -0.000003838 -0.000002255 0.000000443 0.000002108 -0.000001031 -0.000000021 0.000002052 -0.000000354 0.000000535 0.000002199 0.000000159 0.000000168 0.000002868 -0.000000020 -0.000000100 0.000001150 -0.000000666 0.000000062 0.000003557 -0.000001762 -0.000000180 0.000002603 -0.000000547 -0.000000275 0.000004266 0.000000483 0.000000556 0.000002850 -0.000001211 0.000000457 0.000004245 -0.000000161 0.000000301 0.000004606 0.000001449 -0.000000553 -0.000000408 0.000002328 -0.000000277 -0.000001338 0.000001801 0.000000464 -0.000001751 0.000003308 -0.000000394 -0.000001585 0.000002380 -0.000000274 -0.000001114 0.000003035 -0.000000979 -0.000001754 0.000001667 -0.000000129 -0.000000846 0.000004021 0.000000445 -0.000001255 0.000003933 -0.000000097 -0.000001544 0.000003370 0.000000006 -0.000001532 0.000004737 -0.000000319 -0.000001604 -0.000000293 -0.000001535 0.000000899 -0.000003469 -0.000000362 0.000000374 0.000001038 0.000000231 0.000002023 0.000001126 0.000000028 -0.000000719 318.2628999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0907,.0745,-.0259;.3649,-1.01,-.786;.9295,.2424,.9935;.9145,1.0695,1.9008;.9768,-2.7481,1.0539;.4333,-4.0935,1.3399;-.5279,-4.6604,.491;.856,-4.8195,2.4644;-1.0631,-5.9178,.7659;-.8723,-4.1031,-.3836;.3187,-6.0739,2.7395;1.6227,-4.4026,3.122;-.6424,-6.6272,1.8906;-1.8159,-6.3438,.0987;.6578,-6.6282,3.6177;-1.0601,-7.6137,2.1049;2.0415,-.7814,1.1256;3.3988,-.5229,.7521;3.7086,.6198,-.0195;4.4326,-1.402,1.1434;5.0206,.8682,-.3939;2.913,1.3059,-.3185;5.7408,-1.1469,.7623;4.1916,-2.2829,1.7423;6.033,-.0141,-.0052;5.262,1.7509,-.9888;6.5414,-1.8251,1.063;7.0657,.1857,-.3001;.0763,-.8638,-2.2446;-.1792,-1.9678,-3.0723;.0475,.4198,-2.8099;-.4426,-1.7925,-4.4291;-.1928,-2.9762,-2.6529;-.2105,.595,-4.1672;.2315,1.281,-2.1651;-.455,-.5112,-4.9818;-.647,-2.6626,-5.0573;-.2217,1.6017,-4.5917;-.6612,-.375,-6.0462;1.5724,-1.925,1.9321;1.64,-1.9939,3.0197;.945,-2.1998,-.3283;1.2486,-2.9096,-1.1037; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCM)-UwB97x-D/def2-SVP ES64L-G16RevA.03 UwB97XD def2SVP Freq #N 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0907,.0745,-.0259;.3649,-1.01,-.786;.9295,.2424,.9935;.9145,1.0695,1.9008;.9768,-2.7481,1.0539;.4333,-4.0935,1.3399;-.5279,-4.6604,.491;.856,-4.8195,2.4644;-1.0631,-5.9178,.7659;-.8723,-4.1031,-.3836;.3187,-6.0739,2.7395;1.6227,-4.4026,3.122;-.6424,-6.6272,1.8906;-1.8159,-6.3438,.0987;.6578,-6.6282,3.6177;-1.0601,-7.6137,2.1049;2.0415,-.7814,1.1256;3.3988,-.5229,.7521;3.7086,.6198,-.0195;4.4326,-1.402,1.1434;5.0206,.8682,-.3939;2.913,1.3059,-.3185;5.7408,-1.1469,.7623;4.1916,-2.2829,1.7423;6.033,-.0141,-.0052;5.262,1.7509,-.9888;6.5414,-1.8251,1.063;7.0657,.1857,-.3001;.0763,-.8638,-2.2446;-.1792,-1.9678,-3.0723;.0475,.4198,-2.8099;-.4426,-1.7925,-4.4291;-.1928,-2.9762,-2.6529;-.2105,.595,-4.1672;.2315,1.281,-2.1651;-.455,-.5112,-4.9818;-.647,-2.6626,-5.0573;-.2217,1.6017,-4.5917;-.6612,-.375,-6.0462;1.5724,-1.925,1.9321;1.64,-1.9939,3.0197;.945,-2.1998,-.3283;1.2486,-2.9096,-1.1037; SMD(DCM)-UwB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 42 7 8 9 10 11 12 13 14 13 15 16 18 40 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.3524 1.3308 1.4941 1.4006 1.2278 1.5173 1.4789 1.343 1.4873 1.4021 1.4037 1.394 1.0927 1.3921 1.0927 1.3947 1.0924 1.3966 1.0925 1.0925 1.4313 1.4759 1.4132 1.4124 1.3868 1.0923 1.3862 1.0921 1.3981 1.0914 1.3991 1.0915 1.0925 1.4033 1.4029 1.3932 1.0922 1.3926 1.0915 1.3955 1.0924 1.3955 1.0925 1.0926 1.0918 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 1 1 29 1 1 4 6 6 40 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 3 29 42 42 4 17 17 40 42 42 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 40 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 5 43 43 113.8221 115.5344 125.5595 118.8253 130.0442 116.3289 113.5224 126.4468 120.4801 113.0322 120.1747 120.9871 118.8357 120.5665 119.6305 119.7942 120.5437 119.7364 119.7148 120.1332 119.7276 120.1389 120.1641 119.7517 120.0823 119.7534 120.1403 120.1058 123.3927 109.7258 125.7281 119.7647 120.6279 119.6071 119.9797 119.846 120.1742 120.0059 119.4995 120.494 119.7948 120.0847 120.1204 119.7941 120.1407 120.0647 120.8169 119.6024 119.58 122.2818 119.1347 118.5814 120.6571 120.1387 119.1934 120.775 118.7163 120.5087 120.1944 119.6829 120.121 120.1102 119.7727 120.1171 119.6763 120.1302 120.1925 104.9831 129.8019 124.9977 128.7343 115.7452 114.429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 2 2 1 1 42 42 1 1 29 29 1 1 4 4 40 40 42 42 6 6 42 42 6 6 40 40 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 17 17 17 17 6 6 6 6 40 40 40 40 42 42 42 42 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 40 40 40 40 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 5 43 5 43 18 40 18 40 7 8 7 8 17 41 17 41 2 43 2 43 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 41 5 41 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -145.8543 30.8236 -175.4279 0.5698 -155.6993 23.77 27.3853 -153.1455 22.5193 -170.2101 -160.9024 6.3682 103.6454 -88.0161 -79.6954 88.6431 158.992 -20.4267 -23.5045 157.0769 174.7221 -10.5191 -2.9402 171.8186 123.0285 -44.3805 -59.1534 133.4376 -178.8526 0.0675 0.5785 179.4986 178.7129 -2.1101 -0.7134 178.4636 -0.1811 179.6171 -179.0995 0.6987 0.4511 179.9366 -178.726 0.7594 -0.0922 -179.8534 -179.8896 0.3493 -0.0423 179.7189 -179.5261 0.2352 -13.1663 167.0615 -179.6113 0.6165 86.4882 -88.5972 -105.5103 79.4043 -179.4256 0.6397 0.349 -179.5858 179.3012 -0.4121 -0.4714 179.8154 -0.0316 -179.9241 179.9029 0.0104 0.2746 -179.9673 179.985 -0.2569 -0.169 -179.8735 179.7234 0.0189 0.0464 179.751 -179.7118 -0.0073 -179.9056 1.3025 0.6223 -178.1695 179.6294 -0.3676 -0.8816 179.1214 0.0075 -179.5222 178.8107 -0.7191 0.5105 -179.551 -179.4925 0.446 -0.3923 179.9651 179.1354 -0.5073 0.1353 179.7777 -179.803 -0.1606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07171 0.00330 0.00618 0.00768 0.00989 0.01253 0.01331 0.01547 0.01636 0.01710 0.01748 0.01810 0.01825 0.01832 0.01856 0.01919 0.01926 0.02087 0.02299 0.02339 0.02371 0.02380 0.02429 0.02485 0.02505 0.02603 0.02648 0.02665 0.02697 0.02821 0.02839 0.02963 0.02976 0.02998 0.03015 0.03041 0.03059 0.03067 0.03955 0.05798 0.09387 0.10743 0.10757 0.10850 0.11227 0.11299 0.11340 0.11412 0.11619 0.11686 0.11806 0.12118 0.12149 0.12231 0.12313 0.12473 0.12501 0.12637 0.13307 0.15713 0.16983 0.17810 0.18730 0.18890 0.19245 0.19264 0.19311 0.19350 0.19772 0.19880 0.19911 0.20052 0.20155 0.21054 0.23249 0.24356 0.25271 0.28040 0.29705 0.29871 0.30433 0.32096 0.32300 0.33090 0.34561 0.35927 0.36144 0.36316 0.36370 0.36377 0.36399 0.36485 0.36545 0.36558 0.36600 0.36617 0.36671 0.36763 0.36794 0.36888 0.36913 0.37016 0.37377 0.41738 0.43235 0.43364 0.43668 0.43716 0.43923 0.44746 0.47546 0.47916 0.48836 0.48839 0.48880 0.49092 0.49142 0.50941 0.52696 0.52719 0.53080 0.59224 0.82367 D57 D27 D14 D9 D16 1 -0.30302 0.28899 0.27240 -0.27220 0.23360 D25 D58 D11 A10 A68 Angle between quadratic step and forces= 79.50 degrees. 1 2 0.00005835 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.55563 2.51481 2.82338 2.64679 2.32019 2.86723 2.79468 2.53789 2.81051 2.64958 2.65259 2.63433 2.06496 2.63064 2.06493 2.63553 2.06436 2.63913 2.06444 2.06451 2.70473 2.78901 2.67056 2.66899 2.62074 2.06407 2.61955 2.06384 2.64199 2.06250 2.64390 2.06262 2.06451 2.65177 2.65107 2.63274 2.06399 2.63171 2.06256 2.63706 2.06441 2.63707 2.06459 2.06475 2.06325 2.06770 1.98657 2.01646 2.19143 2.07389 2.26970 2.03032 1.98134 2.20691 2.10277 1.97278 2.09744 2.11162 2.07407 2.10428 2.08795 2.09080 2.10388 2.08979 2.08942 2.09672 2.08964 2.09682 2.09726 2.09006 2.09583 2.09009 2.09684 2.09624 2.15361 1.91508 2.19437 2.09029 2.10535 2.08754 2.09404 2.09171 2.09744 2.09450 2.08566 2.10302 2.09081 2.09587 2.09650 2.09080 2.09685 2.09553 2.10865 2.08746 2.08706 2.13422 2.07929 2.06964 2.10586 2.09682 2.08032 2.10792 2.07199 2.10327 2.09779 2.08886 2.09651 2.09632 2.09043 2.09644 2.08874 2.09667 2.09776 1.83230 2.26547 2.18162 2.24684 2.02013 1.99716 -2.54564 0.53797 -3.06179 0.00994 -2.71746 0.41486 0.47796 -2.67289 0.39304 -2.97073 -2.80828 0.11115 1.80895 -1.53617 -1.39095 1.54711 2.77493 -0.35651 -0.41023 2.74151 3.04948 -0.18359 -0.05132 2.99880 2.14725 -0.77459 -1.03242 2.32892 -3.12157 0.00118 0.01010 3.13284 3.11913 -0.03683 -0.01245 3.11478 -0.00316 3.13491 -3.12588 0.01219 0.00787 3.14049 -3.11936 0.01325 -0.00161 -3.13903 -3.13967 0.00610 -0.00074 3.13669 -3.13332 0.00410 -0.22979 2.91577 -3.13481 0.01076 1.50950 -1.54631 -1.84150 1.38587 -3.13157 0.01116 0.00609 -3.13436 3.12940 -0.00719 -0.00823 3.13837 -0.00055 -3.14027 3.13990 0.00018 0.00479 -3.14102 3.14133 -0.00448 -0.00295 -3.13938 3.13677 0.00033 0.00081 3.13725 -3.13656 -0.00013 -3.13995 0.02273 0.01086 -3.10964 3.13513 -0.00642 -0.01539 3.12626 0.00013 -3.13325 3.12083 -0.01255 0.00891 -3.13376 -3.13274 0.00778 -0.00685 3.14098 3.12650 -0.00885 0.00236 3.13771 -3.13815 -0.00280 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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-0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00008 -0.00008 -0.00008 -0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.55563 2.51481 2.82338 2.64679 2.32018 2.86724 2.79468 2.53789 2.81051 2.64958 2.65259 2.63433 2.06496 2.63064 2.06493 2.63553 2.06436 2.63913 2.06444 2.06451 2.70472 2.78901 2.67056 2.66900 2.62074 2.06407 2.61955 2.06384 2.64199 2.06250 2.64390 2.06262 2.06451 2.65177 2.65107 2.63274 2.06399 2.63171 2.06256 2.63706 2.06441 2.63707 2.06459 2.06475 2.06325 2.06770 1.98658 2.01646 2.19143 2.07389 2.26969 2.03031 1.98135 2.20690 2.10277 1.97279 2.09744 2.11162 2.07408 2.10428 2.08794 2.09081 2.10388 2.08979 2.08942 2.09672 2.08964 2.09682 2.09726 2.09006 2.09583 2.09009 2.09684 2.09624 2.15361 1.91508 2.19437 2.09029 2.10535 2.08754 2.09404 2.09171 2.09744 2.09450 2.08566 2.10302 2.09081 2.09587 2.09650 2.09080 2.09685 2.09553 2.10866 2.08745 2.08706 2.13422 2.07929 2.06964 2.10586 2.09681 2.08032 2.10792 2.07199 2.10328 2.09779 2.08886 2.09651 2.09632 2.09043 2.09644 2.08875 2.09667 2.09776 1.83231 2.26546 2.18162 2.24684 2.02013 1.99717 -2.54564 0.53798 -3.06179 0.00996 -2.71745 0.41488 0.47797 -2.67288 0.39301 -2.97075 -2.80830 0.11113 1.80894 -1.53617 -1.39095 1.54712 2.77485 -0.35659 -0.41031 2.74144 3.04949 -0.18361 -0.05131 2.99878 2.14727 -0.77458 -1.03240 2.32894 -3.12156 0.00118 0.01010 3.13284 3.11913 -0.03684 -0.01245 3.11477 -0.00317 3.13490 -3.12587 0.01219 0.00787 3.14048 -3.11936 0.01326 -0.00161 -3.13903 -3.13966 0.00610 -0.00073 3.13669 -3.13332 0.00411 -0.22980 2.91577 -3.13482 0.01074 1.50949 -1.54629 -1.84150 1.38590 -3.13157 0.01116 0.00609 -3.13437 3.12940 -0.00719 -0.00823 3.13837 -0.00055 -3.14027 3.13990 0.00018 0.00479 -3.14102 3.14133 -0.00448 -0.00295 -3.13938 3.13677 0.00033 0.00081 3.13725 -3.13656 -0.00013 -3.13995 0.02273 0.01086 -3.10965 3.13512 -0.00641 -0.01539 3.12626 0.00013 -3.13325 3.12084 -0.01254 0.00891 -3.13375 -3.13274 0.00778 -0.00685 3.14098 3.12650 -0.00885 0.00236 3.13771 -3.13816 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000283 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.146081e-10 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 42 7 8 9 10 11 12 13 14 13 15 16 18 40 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.3524 1.3308 1.4941 1.4006 1.2278 1.5173 1.4789 1.343 1.4873 1.4021 1.4037 1.394 1.0927 1.3921 1.0927 1.3947 1.0924 1.3966 1.0925 1.0925 1.4313 1.4759 1.4132 1.4124 1.3868 1.0923 1.3862 1.0921 1.3981 1.0914 1.3991 1.0915 1.0925 1.4033 1.4029 1.3932 1.0922 1.3926 1.0915 1.3955 1.0924 1.3955 1.0925 1.0926 1.0918 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 1 1 29 1 1 4 6 6 40 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 18 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 5 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 3 29 42 42 4 17 17 40 42 42 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 40 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 5 43 43 113.8221 115.5344 125.5595 118.8253 130.0442 116.3289 113.5224 126.4468 120.4801 113.0322 120.1747 120.9871 118.8357 120.5665 119.6305 119.7942 120.5437 119.7364 119.7148 120.1332 119.7276 120.1389 120.1641 119.7517 120.0823 119.7534 120.1403 120.1058 123.3927 109.7258 125.7281 119.7647 120.6279 119.6071 119.9797 119.846 120.1742 120.0059 119.4995 120.494 119.7948 120.0847 120.1204 119.7941 120.1407 120.0647 120.8169 119.6024 119.58 122.2818 119.1347 118.5814 120.6571 120.1387 119.1934 120.775 118.7163 120.5087 120.1944 119.6829 120.121 120.1102 119.7727 120.1171 119.6763 120.1302 120.1925 104.9831 129.8019 124.9977 128.7343 115.7452 114.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 2 2 1 1 42 42 1 1 29 29 1 1 4 4 40 40 42 42 6 6 42 42 6 6 40 40 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 3 3 18 18 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 17 17 17 17 6 6 6 6 40 40 40 40 42 42 42 42 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 40 40 40 40 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 5 43 5 43 18 40 18 40 7 8 7 8 17 41 17 41 2 43 2 43 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 5 41 5 41 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -145.8543 30.8236 -175.4279 0.5698 -155.6993 23.77 27.3853 -153.1455 22.5193 -170.2101 -160.9024 6.3682 103.6454 -88.0161 -79.6954 88.6431 158.992 -20.4267 -23.5045 157.0769 174.7221 -10.5191 -2.9402 171.8186 123.0285 -44.3805 -59.1534 133.4376 -178.8526 0.0675 0.5785 179.4986 178.7129 -2.1101 -0.7134 178.4636 -0.1811 179.6171 -179.0995 0.6987 0.4511 179.9366 -178.726 0.7594 -0.0922 -179.8534 -179.8896 0.3493 -0.0423 179.7189 -179.5261 0.2352 -13.1663 167.0615 -179.6113 0.6165 86.4882 -88.5972 -105.5103 79.4043 -179.4256 0.6397 0.349 -179.5858 179.3012 -0.4121 -0.4714 179.8154 -0.0316 -179.9241 179.9029 0.0104 0.2746 -179.9673 179.985 -0.2569 -0.169 -179.8735 179.7234 0.0189 0.0464 179.751 -179.7118 -0.0073 -179.9056 1.3025 0.6223 -178.1695 179.6294 -0.3676 -0.8816 179.1214 0.0075 -179.5222 178.8107 -0.7191 0.5105 -179.551 -179.4925 0.446 -0.3923 179.9651 179.1354 -0.5073 0.1353 179.7777 -179.803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 43 43 43 1.00e+00 60 F 0.000000 1.352380 0.000000 1.330778 2.248045 0.000000 2.319674 3.441640 1.227790 0.000000 3.149321 2.603939 2.991505 3.910890 0.000000 4.399397 3.745891 4.377893 5.215552 1.478881 0.000000 4.802994 3.968980 5.139417 6.074457 2.497487 1.402097 0.000000 5.544269 5.031765 5.271841 5.916202 2.508975 1.403689 2.415503 0.000000 6.153563 5.341756 6.478498 7.349929 3.780366 2.428399 1.394026 2.788193 0.000000 4.301989 3.355501 4.901592 5.930080 2.705724 2.162150 1.092727 3.407490 2.156655 0.000000 6.745577 6.170449 6.581641 7.217125 3.786217 2.427816 2.787562 1.392076 2.414270 3.880219 0.000000 5.683399 5.325797 5.156310 5.651267 2.726111 2.164707 3.407819 1.092713 3.880754 4.313135 2.154043 0.000000 7.008801 6.303295 7.104036 7.852581 4.285919 2.807186 2.416695 2.417032 1.394663 3.405276 1.396569 3.405218 0.000000 6.696678 5.829918 7.191413 8.103082 4.651931 3.415220 2.155682 3.880596 1.092411 2.478715 3.406344 4.973155 2.160645 0.000000 7.650100 7.144396 7.359757 7.891029 4.661553 3.415221 3.879996 2.154224 3.405689 4.972668 1.092454 2.475868 2.161791 4.310855 0.000000 8.060584 7.348213 8.179986 8.907209 5.378399 3.899677 3.407342 3.407027 2.160726 4.307222 2.162073 4.306096 1.092491 2.491728 2.492149 0.000000 2.421606 2.552932 1.517274 2.301429 2.237574 3.688067 4.695812 4.416368 6.012561 4.669137 5.795133 4.156229 6.477794 6.846495 6.504639 7.566958 0.000000 3.450444 3.436227 2.596366 3.166432 3.302861 4.678514 5.710126 5.278168 7.001024 5.687632 6.652129 4.880914 7.408780 7.842394 7.280085 8.484747 1.431280 0.000000 3.658776 3.797950 2.981917 3.419986 4.467443 5.898341 6.788862 6.625241 8.131862 6.589564 7.994361 6.280526 8.665965 8.889671 8.664324 9.749044 2.460480 1.413197 0.000000 4.732838 4.519175 3.872776 4.365625 3.709890 4.824669 5.970719 5.120307 7.123137 6.145682 6.426468 4.562331 7.322398 8.034769 6.905460 8.347448 2.470444 1.412371 2.442155 0.000000 5.006947 5.035628 4.365053 4.708080 5.614899 6.976258 7.882541 7.606936 9.187395 7.709729 8.951009 7.189586 9.668028 9.949594 9.556388 10.731367 3.729032 2.424689 1.386837 2.804108 0.000000 3.093145 3.474940 2.605100 2.995806 4.697618 6.168661 6.934806 7.035408 8.316746 6.602242 8.399041 6.788906 8.969692 9.003065 9.139467 10.060693 2.683625 2.174064 1.092261 3.432028 2.153859 0.000000 5.834082 5.596106 5.013176 5.431483 5.034383 6.097982 7.191268 6.344076 8.309959 7.333777 7.588448 5.755626 8.488362 9.195214 8.002212 9.480188 3.735035 2.423745 2.803946 1.386205 2.432331 3.896190 0.000000 5.049894 4.759867 4.192766 4.690719 3.320496 4.191063 5.430623 4.252382 6.463627 5.785755 5.510551 3.605076 6.500991 7.435236 5.906530 7.491943 2.694047 2.169482 3.429690 1.092135 3.896192 4.331383 2.156571 0.000000 5.942975 5.807664 5.206578 5.568231 5.844796 7.057368 8.054716 7.482800 9.262995 8.033973 8.769696 6.963406 9.585791 10.083671 9.260881 10.607400 4.218941 2.787723 2.409319 2.409640 1.398081 3.402158 1.399091 3.404609 0.000000 5.520860 5.625459 4.997548 5.264455 6.540424 7.930689 8.764528 8.631842 10.094357 8.500844 9.978218 8.246794 10.646396 10.807580 10.612654 11.714746 4.610337 3.416524 2.152217 3.895479 1.091427 2.482952 3.419454 4.987585 2.162707 0.000000 6.812175 6.498669 5.981029 6.382941 5.640702 6.521602 7.638121 6.576881 8.641072 7.889496 7.719198 5.922635 8.680598 9.549527 8.013359 9.611258 4.619803 3.415924 3.895374 2.152298 3.418973 4.987627 1.091493 2.488479 2.163076 4.316737 0.000000 6.981308 6.824039 6.271352 6.592587 6.893218 8.061654 9.042864 8.441372 10.220980 9.022875 9.692545 7.898806 10.518115 11.030737 10.141055 11.517103 5.311430 3.880213 3.396696 3.396725 2.158046 4.301166 2.158712 4.304181 1.092491 2.485454 2.485206 0.000000 2.408962 1.494069 3.526584 4.650205 3.904012 4.838025 4.718269 6.199205 5.992017 3.854302 7.214216 6.611698 7.129697 6.253101 8.242121 8.109848 3.902205 4.487285 4.510689 5.544920 5.556231 4.057725 6.419367 5.902961 6.420244 5.941874 7.325444 7.330434 0.000000 3.677549 2.537884 4.758666 5.928998 4.355544 4.935731 4.479841 6.313440 5.578218 3.502752 7.133412 6.895262 6.823150 5.646567 8.196125 7.710751 4.895064 5.432866 5.579466 6.273861 6.500357 5.278516 7.100986 6.510255 7.198264 6.912028 7.892227 8.050542 1.403259 0.000000 2.805620 2.498256 3.908308 4.833647 5.082111 6.143208 6.085636 7.478124 7.361078 5.214327 8.546206 7.805384 8.498861 7.594632 9.558277 9.482540 4.572417 4.980720 4.607603 6.178724 5.547038 3.899190 6.901318 6.723112 6.624237 5.681472 7.887275 7.457146 1.402887 2.412639 0.000000 4.812292 3.812724 5.952135 7.078152 5.743777 6.272411 5.695572 7.640016 6.662729 4.678660 8.384451 8.252094 7.959458 6.565155 9.452297 8.772714 6.168303 6.573679 6.518931 7.414383 7.294421 6.144740 8.099459 7.733179 8.041551 7.545435 8.884815 8.794108 2.429773 1.393184 2.785026 0.000000 4.035863 2.768116 4.991507 6.191107 3.893632 4.193219 3.582342 5.539414 4.593419 2.623289 6.239865 6.219349 5.846008 4.641851 7.306268 6.700407 4.907800 5.523812 5.923439 6.187472 6.860188 5.782061 7.086413 6.246709 7.385420 7.407383 7.777037 8.259495 2.168213 1.092214 3.408082 2.149021 0.000000 4.184664 3.786775 5.296782 6.189545 6.312331 7.261148 7.029842 8.627440 8.214626 6.068430 9.615466 9.026008 9.436308 8.301965 10.655203 10.365509 5.914336 6.202885 5.706396 7.331336 6.455689 5.007402 7.921553 7.910889 7.528198 6.433177 8.876877 8.250112 2.430401 2.787077 1.392640 2.413082 3.879035 0.000000 2.459998 2.677411 3.397424 4.128280 5.210674 6.419555 6.552215 7.683683 7.879744 5.777575 8.840697 7.886222 8.930412 8.213075 9.807059 9.950717 4.284673 4.668600 4.138969 5.982813 5.122778 3.255968 6.694497 6.606924 6.324531 5.187516 7.738408 7.168283 2.151922 3.398001 1.091458 3.876418 4.306004 2.161955 0.000000 5.020140 4.304221 6.179731 7.193369 6.594207 7.320236 6.868232 8.702115 7.914411 5.849737 9.547835 9.226686 9.201657 7.853818 10.611677 10.051490 6.603529 6.908723 6.575730 7.886784 7.275613 6.032665 8.472734 8.363238 8.191993 7.331177 9.338962 8.886288 2.810536 2.417409 2.415922 1.395472 3.401256 1.395479 3.408421 0.000000 5.774992 4.690346 6.894654 8.048699 6.323825 6.643721 5.898250 7.967933 6.684324 4.895898 8.565058 8.664887 7.999493 6.442206 9.627286 8.716721 6.999681 7.395706 7.424643 8.114242 8.144678 7.132993 8.773203 8.354092 8.784119 8.423064 9.478019 9.498948 3.416136 2.154468 3.877396 1.092437 2.466927 3.405145 4.968739 2.161203 0.000000 4.824517 4.652783 5.862316 6.612584 7.226988 8.249075 8.070974 9.601130 9.271193 7.118674 10.627939 9.947565 10.483861 9.363320 11.657548 11.422338 6.594585 6.795427 6.108707 7.973441 6.755784 5.307962 8.471745 8.642107 7.922608 6.563064 9.458174 8.574886 3.417071 3.879602 2.155021 3.405244 4.971553 1.092533 2.489272 2.161247 4.310612 0.000000 6.083614 5.396806 7.243454 8.229395 7.663217 8.341372 7.817700 9.720347 8.791407 6.782906 10.517854 10.270945 10.103570 8.643999 11.585852 10.908562 7.674880 7.919707 7.510358 8.870807 8.110234 6.957513 9.377399 9.372780 9.024156 8.073432 10.223478 9.645527 3.903156 3.407762 3.406952 2.161453 4.301089 2.162122 4.312970 1.092620 2.492161 2.493166 0.000000 3.166596 3.111801 2.447850 3.066032 1.342994 2.520028 3.737685 3.029035 4.924318 4.010326 4.408804 2.749019 5.197886 5.862449 5.079193 6.270674 1.475881 2.587240 3.853310 3.012728 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4.229586 2.537936 5.064404 4.497295 5.134456 4.757201 6.038961 6.144415 3.182395 3.709940 4.436628 4.178564 5.385506 4.599692 5.173843 4.141688 5.699166 6.151465 5.821030 6.638182 2.619353 2.607865 3.929157 3.894382 2.117107 4.878108 4.440937 4.867679 4.391519 5.888885 5.873580 3.207873 4.241909 1.094179 0.000000 0.2179255 0.1767541 0.1175536 1 -1053.58454017 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 3.45D+02 5.75D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 3.18D+01 8.01D-01. 129 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 9.20D-01 1.33D-01. 129 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 1.42D-02 1.12D-02. 129 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 1.48D-04 8.45D-04. 129 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 1.08D-06 6.47D-05. 121 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 6.48D-09 3.95D-06. 64 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 3.38D-11 6.82D-07. 10 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 2.90D-13 1.18D-07. 3 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 4.62D-15 7.83D-09. 3 vectors produced by pass 10 Test12= 6.35D-14 1.00D-09 XBig12= 2.62D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 975 with 132 vectors. Isotropic polarizability for W= 0.000000 409.04 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 -445.2311 25.5907 33.0577 41.8508 48.2848 59.1544 60.6000 90.3972 124.2030 128.0196 149.2565 179.9322 221.6644 223.3327 235.0079 297.0098 299.8586 321.3731 361.7355 395.0231 413.2611 422.0574 425.8128 440.6586 476.4213 494.7199 514.3158 554.1794 591.4774 624.8976 633.2516 634.0874 645.5900 680.5799 685.2841 698.0328 722.5749 723.2463 733.3884 760.1305 771.9181 789.7862 800.3686 824.2793 840.9720 864.2631 868.5103 878.0631 879.3397 883.3399 941.0426 969.5269 975.4765 986.3933 1000.0485 1016.8393 1017.8863 1018.4671 1024.5064 1026.5010 1029.4212 1031.1115 1047.4408 1048.4448 1056.8647 1059.4558 1060.5030 1064.2075 1105.7295 1109.1992 1110.6133 1139.8123 1152.5190 1165.0048 1166.2643 1173.4991 1189.2870 1190.6802 1192.5897 1253.7669 1268.0821 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