Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-UwB97x-D/def2-SVP ES64L-G16RevA.03 1-Apr-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,modredundant) freq uwB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 318.2628999999998 0 1 AuxInfo=1/0/N:1;2;4;5;6;7;9;11;16;17;18;19;22;23;24;25;27;29;33;34;35;36;38;40;15;3;8;10;12;13;14;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0O0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8245,2.0667,-.091;1.8578,.9292,.1574;2.9941,1.0745,.5412;1.0477,3.4231,.487;2.279,4.0727,.3147;.0463,4.0562,1.2344;2.5018,5.326,.879;3.0665,3.5882,-.265;.2696,5.313,1.7955;-.9118,3.5568,1.3917;1.4971,5.9508,1.6199;3.4663,5.8192,.7381;-.5204,5.7933,2.3774;1.6722,6.9347,2.0614;1.2249,-.266,-.1276;-.0834,-.0041,-.1824;-.4052,1.3709,-.0894;1.8528,1.3179,-2.4101;1.1846,2.2445,-1.8935;-1.3965,1.812,-.1708;.7066,3.1754,-2.1881;-1.0528,-1.0986,-.397;-2.4343,-.8575,-.417;-.588,-2.408,-.5919;-3.3301,-1.9028,-.6294;-2.819,.1524,-.2628;-1.4842,-3.4507,-.8085;.4876,-2.5911,-.5723;-2.8577,-3.201,-.8275;-4.4038,-1.7025,-.6409;-1.1097,-4.4655,-.9616;-3.5615,-4.0195,-.9957;2.6777,.3093,-2.9514;2.1158,-.8444,-3.5402;4.0798,.4465,-2.878;2.9464,-1.8297,-4.053;1.0303,-.9522,-3.581;4.8989,-.5586,-3.3797;4.5091,1.3395,-2.4204;4.3362,-1.6919,-3.9692;2.5121,-2.7197,-4.513;5.984,-.4562,-3.3144;4.9843,-2.4762,-4.3667; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/C/4plus2_product/2ts_4plus2_guess_startsat2pt2.log nprocshared=44 mem=120GB chk=0.chk # opt=(calcFC,ts,noeigen,maxstep=10,gdiis,recalc=30,modredundant) freq 1/5=1,8=10,10=4,11=1,18=120,19=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//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 4/5=5,16=3,69=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(DCE)-UwB97x-D/def2-SVP Add virtual bond connecting atoms C19 and C1 Dist= 3.49D+00. The following ModRedundant input section has been read: B 17 40 B B 5 42 B 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 R47 R48 1 1 1 1 2 2 4 4 5 5 5 6 6 7 7 9 9 11 15 16 16 17 17 18 18 19 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 17 19 3 15 5 6 7 8 42 9 10 11 12 11 13 14 16 17 22 20 40 19 33 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.5567 1.4912 1.4129 1.8467 1.2081 1.3821 1.4028 1.4008 1.3924 1.0913 6.8853 1.3944 1.0918 1.3959 1.0924 1.3944 1.0924 1.0925 1.3354 1.4153 1.4777 1.0881 6.8494 1.2538 1.4109 1.0871 1.4025 1.4031 1.3929 1.0916 1.3919 1.0912 1.3956 1.0923 1.3961 1.0924 1.0926 1.4119 1.4107 1.3871 1.0916 1.3903 1.0915 1.3991 1.0919 1.3958 1.0919 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 17 1 1 3 1 1 5 4 4 4 7 7 8 4 4 9 5 5 11 6 6 11 7 7 9 2 15 15 17 1 1 1 16 16 20 1 1 18 16 16 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 17 17 17 36 36 38 5 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 40 40 40 42 4 17 19 17 19 19 3 15 15 5 6 6 7 8 42 8 42 42 9 10 10 11 12 12 11 13 13 9 14 14 16 17 22 22 16 20 40 20 40 40 18 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 36 38 43 38 43 43 38 120.23 102.5703 95.5478 125.2938 105.1651 102.6034 125.951 107.1618 126.883 120.3304 120.724 118.9302 120.4932 119.5441 103.4419 119.9626 136.0205 16.2016 120.5017 119.8316 119.6608 120.1908 119.696 120.1131 120.1708 119.6569 120.1716 119.7129 120.1504 120.1366 106.7099 114.2393 120.2288 125.4509 106.2929 126.388 67.4865 126.5867 51.0199 140.3137 115.7776 105.1454 139.071 121.3976 119.6046 118.9971 120.44 120.2709 119.2888 120.4928 118.7278 120.7793 120.1331 119.743 120.1239 120.1011 119.8003 120.0985 119.8351 120.0432 120.1217 120.7576 119.4469 119.7837 119.7565 119.477 120.7655 119.7668 119.4972 120.7346 120.18 119.7709 120.0457 120.1233 119.7389 120.1374 52.4377 71.1424 159.701 120.3805 119.7884 119.8311 63.8015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 19 19 18 18 33 33 2 2 -1 -2 178.5364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.4898 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 4 4 17 17 19 19 2 2 17 17 19 19 2 2 2 4 4 4 19 19 19 2 2 4 4 17 17 1 3 1 1 1 6 6 6 1 1 5 5 4 4 8 8 42 42 4 7 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 15 15 15 22 22 22 15 15 17 17 1 1 1 16 16 16 20 20 20 1 1 21 21 16 16 24 24 16 16 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 34 41 41 41 35 35 35 42 42 42 35 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 42 42 42 9 9 9 9 11 11 11 11 11 11 11 11 16 16 17 17 17 17 17 17 22 22 22 22 40 40 40 40 40 40 40 40 40 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 42 42 3 15 3 15 3 15 5 6 5 6 5 6 16 20 40 16 20 40 16 20 40 18 21 18 21 18 21 16 16 7 8 42 7 8 42 9 10 9 10 11 12 11 12 11 12 38 38 38 11 13 11 13 9 14 9 14 7 14 7 14 17 22 1 20 40 1 20 40 23 24 23 24 36 38 43 36 38 43 36 38 43 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 17 38 43 17 38 43 17 36 43 17 36 43 5 5 -16.9925 162.3013 -161.5862 17.7076 94.1569 -86.5493 50.0513 -128.5055 -173.8028 7.6404 -55.8434 125.5999 -13.3674 175.9594 -47.2084 -155.5383 33.7885 170.6208 85.3379 -85.3353 51.4969 13.8712 -166.8473 137.267 -43.4515 -90.3567 88.9249 -14.7495 164.5358 -178.5156 1.3654 -0.5696 0.0668 179.9479 178.0128 178.7024 -0.4152 0.1257 -178.9919 -0.2049 179.8834 179.9146 0.0028 -177.3273 2.761 22.5839 -159.9653 -151.3724 -0.181 -179.8882 178.9381 -0.7691 0.1496 -179.9252 -179.939 -0.0138 0.0425 -179.8827 179.7481 -0.1771 6.5203 -176.5761 5.4578 176.1068 46.894 -171.2577 -0.6087 -129.8215 177.9797 -2.328 -5.4867 174.2055 -158.1292 1.4019 127.6898 65.3122 -135.1567 -8.8689 -37.7213 121.8098 -111.9023 91.6397 -86.6631 -90.3724 91.3248 179.5871 -0.6061 -0.107 179.6998 -179.3768 0.498 0.3229 -179.8023 -0.1418 179.8872 -179.9504 0.0786 -0.29 179.837 179.8377 -0.0352 0.1773 -179.8949 -179.8517 0.076 0.0378 -179.8898 179.9104 -0.0173 -179.301 0.3488 -0.5557 179.0941 178.423 -1.1405 -0.3388 -179.9024 0.9805 -179.6884 -178.6648 0.6663 0.807 -179.436 -179.6349 0.1221 22.0402 -0.5168 179.4214 -157.289 -179.8461 0.0922 -19.1306 -0.3875 179.6743 161.1134 179.8565 -0.0817 11.3843 -168.8588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03328 0.00024 0.00051 0.00174 0.00290 0.00405 0.00482 0.00689 0.00874 0.00992 0.01053 0.01143 0.01468 0.01652 0.01664 0.01723 0.01845 0.01864 0.01886 0.01913 0.01952 0.02003 0.02073 0.02145 0.02186 0.02235 0.02322 0.02376 0.02410 0.02513 0.02556 0.02583 0.02633 0.02676 0.02723 0.02858 0.02898 0.02961 0.03019 0.03038 0.03062 0.03303 0.03879 0.04892 0.05475 0.06175 0.06806 0.07526 0.08803 0.09330 0.10752 0.10819 0.11058 0.11424 0.11470 0.11504 0.11807 0.11884 0.12180 0.12188 0.12281 0.12420 0.12706 0.12789 0.14362 0.15450 0.16681 0.18166 0.18646 0.18741 0.18956 0.19297 0.19308 0.19832 0.20013 0.20398 0.21962 0.26214 0.27525 0.28393 0.28648 0.29933 0.31112 0.31996 0.33772 0.35306 0.35453 0.36265 0.36334 0.36367 0.36395 0.36419 0.36501 0.36510 0.36574 0.36591 0.36655 0.36695 0.36738 0.36954 0.37263 0.37347 0.37716 0.37787 0.38581 0.39721 0.41535 0.42324 0.43498 0.43525 0.44414 0.46886 0.48230 0.48549 0.49018 0.49046 0.49098 0.49551 0.50634 0.52620 0.52832 0.78401 0.88748 R4 A43 A42 R3 D1 1 0.77705 0.29910 -0.23710 -0.14333 0.13363 D7 R20 D17 D8 D16 Angle between quadratic step and forces= 74.33 degrees. 1 2 0.00035996 0.00000006 0.00000004 0.00000001 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 R47 R48 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.94173 2.81787 2.66997 3.48975 2.28305 2.61184 2.65089 2.64721 2.63122 2.06224 13.01129 2.63497 2.06321 2.63792 2.06438 2.63508 2.06438 2.06460 2.52347 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2.07689 2.10208 2.09912 2.08198 2.10300 2.07219 2.10800 2.09672 2.08991 2.09656 2.09616 2.09091 2.09611 2.09152 2.09515 2.09652 2.10762 2.08474 2.09062 2.09014 2.08527 2.10776 2.09032 2.08562 2.10722 2.09753 2.09040 2.09519 2.09654 2.08984 2.09680 0.91518 1.24176 2.78713 2.10104 2.09070 2.09144 1.11356 3.11562 3.20224 -0.29678 2.83251 -2.82038 0.30892 1.64318 -1.51071 0.87368 -2.24271 -3.03336 0.13344 -0.97466 2.19213 -0.23323 3.07117 -0.82375 -2.71453 0.58987 2.97814 1.48964 -1.48915 0.89912 0.24171 -2.91238 2.39539 -0.75871 -1.57744 1.55165 -0.25728 2.87187 -3.11567 0.02385 -0.01018 0.00117 3.14069 3.10666 3.11893 -0.00726 0.00219 -3.12399 -0.00358 3.13956 3.14009 0.00004 -3.09460 0.04854 0.39421 -2.79218 -2.64106 -0.00316 -3.13964 3.12305 -0.01343 0.00261 -3.14029 -3.14053 -0.00024 0.00074 -3.13955 3.13720 -0.00309 0.11369 -3.08192 0.09527 3.07364 0.81825 -2.98903 -0.01066 -2.26605 3.10636 -0.04061 -0.09570 3.04052 -2.75996 0.02421 2.22835 1.13965 -2.35937 -0.15522 -0.65858 2.12559 -1.95345 1.59921 -1.51244 -1.57740 1.59413 3.13438 -0.01058 -0.00187 3.13636 -3.13071 0.00869 0.00563 -3.13814 -0.00247 3.13963 -3.14073 0.00137 -0.00506 3.13875 3.13876 -0.00061 0.00309 -3.13976 -3.13901 0.00132 0.00066 -3.13967 3.14003 -0.00030 -3.12934 0.00613 -0.00970 3.12577 3.11401 -0.01996 -0.00592 -3.13989 0.01711 -3.13616 -3.11827 0.01164 0.01409 -3.13174 -3.13522 0.00214 0.38489 -0.00902 3.13149 -2.74499 -3.13890 0.00161 -0.33405 -0.00677 3.13591 2.81180 3.13908 -0.00143 0.19900 -2.94683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001706 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.242922e-09 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 R47 R48 1 1 1 1 2 2 4 4 5 5 5 6 6 7 7 9 9 11 15 16 16 17 17 18 18 19 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 17 19 3 15 5 6 7 8 42 9 10 11 12 11 13 14 16 17 22 20 40 19 33 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.5567 1.4912 1.4129 1.8467 1.2081 1.3821 1.4028 1.4008 1.3924 1.0913 6.8853 1.3944 1.0918 1.3959 1.0924 1.3944 1.0924 1.0925 1.3354 1.4153 1.4777 1.0881 6.8494 1.2538 1.4109 1.0871 1.4025 1.4031 1.3929 1.0916 1.3919 1.0912 1.3956 1.0923 1.3961 1.0924 1.0926 1.4119 1.4107 1.3871 1.0916 1.3903 1.0915 1.3991 1.0919 1.3958 1.0919 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 17 1 1 3 1 1 5 4 4 4 7 7 8 4 4 9 5 5 11 6 6 11 7 7 9 2 15 15 17 1 1 1 16 16 20 1 1 18 16 16 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 17 17 17 36 36 38 5 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 40 40 40 42 4 17 19 17 19 19 3 15 15 5 6 6 7 8 42 8 42 42 9 10 10 11 12 12 11 13 13 9 14 14 16 17 22 22 16 20 40 20 40 40 18 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 36 38 43 38 43 43 38 120.23 102.5703 95.5478 125.2938 105.1651 102.6034 125.951 107.1618 126.883 120.3304 120.724 118.9302 120.4932 119.5441 103.4419 119.9626 136.0205 16.2016 120.5017 119.8316 119.6608 120.1908 119.696 120.1131 120.1708 119.6569 120.1716 119.7129 120.1504 120.1366 106.7099 114.2393 120.2288 125.4509 106.2929 126.388 67.4865 126.5867 51.0199 140.3137 115.7776 105.1454 139.071 121.3976 119.6046 118.9971 120.44 120.2709 119.2888 120.4928 118.7278 120.7793 120.1331 119.743 120.1239 120.1011 119.8003 120.0985 119.8351 120.0432 120.1217 120.7576 119.4469 119.7837 119.7565 119.477 120.7655 119.7668 119.4972 120.7346 120.18 119.7709 120.0457 120.1233 119.7389 120.1374 52.4377 71.1424 159.701 120.3805 119.7884 119.8311 63.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 19 18 33 2 -1 178.5364 -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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 17 17 19 19 2 2 17 17 19 19 2 2 2 4 4 4 19 19 19 2 2 4 4 17 17 1 3 1 1 1 6 6 6 1 1 5 5 4 4 8 8 42 42 4 7 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 15 15 15 22 22 22 15 15 17 17 1 1 1 16 16 16 20 20 20 1 1 21 21 16 16 24 24 16 16 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 34 41 41 41 35 35 35 42 42 42 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 42 42 42 9 9 9 9 11 11 11 11 11 11 11 11 16 16 17 17 17 17 17 17 22 22 22 22 40 40 40 40 40 40 40 40 40 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 42 3 15 3 15 3 15 5 6 5 6 5 6 16 20 40 16 20 40 16 20 40 18 21 18 21 18 21 16 16 7 8 42 7 8 42 9 10 9 10 11 12 11 12 11 12 38 38 38 11 13 11 13 9 14 9 14 7 14 7 14 17 22 1 20 40 1 20 40 23 24 23 24 36 38 43 36 38 43 36 38 43 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 17 38 43 17 38 43 17 36 43 17 36 43 5 -16.9925 162.3013 -161.5862 17.7076 94.1569 -86.5493 50.0513 -128.5055 -173.8028 7.6404 -55.8434 125.5999 -13.3674 175.9594 -47.2084 -155.5383 33.7885 170.6208 85.3379 -85.3353 51.4969 13.8712 -166.8473 137.267 -43.4515 -90.3567 88.9249 -14.7495 164.5358 -178.5156 1.3654 -0.5696 0.0668 179.9479 178.0128 178.7024 -0.4152 0.1257 -178.9919 -0.2049 179.8834 179.9146 0.0028 -177.3273 2.761 22.5839 -159.9653 -151.3724 -0.181 -179.8882 178.9381 -0.7691 0.1496 -179.9252 -179.939 -0.0138 0.0425 -179.8827 179.7481 -0.1771 6.5203 -176.5761 5.4578 176.1068 46.894 -171.2577 -0.6087 -129.8215 177.9797 -2.328 -5.4867 174.2055 -158.1292 1.4019 127.6898 65.3122 -135.1567 -8.8689 -37.7213 121.8098 -111.9023 91.6397 -86.6631 -90.3724 91.3248 179.5871 -0.6061 -0.107 179.6998 -179.3768 0.498 0.3229 -179.8023 -0.1418 179.8872 -179.9504 0.0786 -0.29 179.837 179.8377 -0.0352 0.1773 -179.8949 -179.8517 0.076 0.0378 -179.8898 179.9104 -0.0173 -179.301 0.3488 -0.5557 179.0941 178.423 -1.1405 -0.3388 -179.9024 0.9805 -179.6884 -178.6648 0.6663 0.807 -179.436 -179.6349 0.1221 22.0402 -0.5168 179.4214 -157.289 -179.8461 0.0922 -19.1306 -0.3875 179.6743 161.1134 179.8565 -0.0817 11.3843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:1;2;4;5;6;7;9;11;16;17;18;19;22;23;24;25;27;29;33;34;35;36;38;40;15;3;8;10;12;13;14;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0O0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8245,2.0667,-.091;1.8578,.9292,.1574;2.9941,1.0745,.5412;1.0477,3.4231,.487;2.279,4.0727,.3147;.0463,4.0562,1.2344;2.5018,5.326,.879;3.0666,3.5882,-.265;.2696,5.313,1.7955;-.9118,3.5568,1.3917;1.4971,5.9508,1.6199;3.4662,5.8192,.7381;-.5204,5.7933,2.3774;1.6722,6.9347,2.0614;1.2249,-.266,-.1276;-.0834,-.0041,-.1824;-.4051,1.3709,-.0894;1.8528,1.3179,-2.4101;1.1846,2.2445,-1.8935;-1.3965,1.812,-.1708;.7066,3.1754,-2.1882;-1.0528,-1.0986,-.397;-2.4343,-.8575,-.417;-.588,-2.408,-.5919;-3.3301,-1.9028,-.6294;-2.819,.1524,-.2628;-1.4842,-3.4507,-.8085;.4876,-2.5911,-.5722;-2.8577,-3.201,-.8275;-4.4038,-1.7025,-.6409;-1.1097,-4.4655,-.9616;-3.5615,-4.0195,-.9957;2.6777,.3093,-2.9513;2.1158,-.8444,-3.5402;4.0798,.4465,-2.878;2.9464,-1.8298,-4.053;1.0303,-.9522,-3.581;4.8989,-.5586,-3.3797;4.5092,1.3395,-2.4204;4.3362,-1.6918,-3.9692;2.5121,-2.7197,-4.513;5.984,-.4562,-3.3144;4.9843,-2.4762,-4.3667; 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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= 2.88D-01 9.13D-02. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 8.49D-02 3.75D-02. 126 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 2.38D-03 4.83D-03. 126 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 3.67D-05 5.58D-04. 126 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 4.23D-07 5.14D-05. 126 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 3.48D-09 3.26D-06. 122 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 2.08D-11 2.22D-07. 65 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 1.09D-13 1.79D-08. 1 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 1.67D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 944 with 132 vectors. 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Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-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:1;2;4;5;6;7;9;11;16;17;18;19;22;23;24;25;27;29;33;34;35;36;38;40;15;3;8;10;12;13;14;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0C0O0C0C0C0C0H0C0H0C0H0H0H0N0C0C0C0C0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8245,2.0667,-.091;1.8578,.9292,.1574;2.9941,1.0745,.5412;1.0477,3.4231,.487;2.279,4.0727,.3147;.0463,4.0562,1.2344;2.5018,5.326,.879;3.0666,3.5882,-.265;.2696,5.313,1.7955;-.9118,3.5568,1.3917;1.4971,5.9508,1.6199;3.4662,5.8192,.7381;-.5204,5.7933,2.3774;1.6722,6.9347,2.0614;1.2249,-.266,-.1276;-.0834,-.0041,-.1824;-.4051,1.3709,-.0894;1.8528,1.3179,-2.4101;1.1846,2.2445,-1.8935;-1.3965,1.812,-.1708;.7066,3.1754,-2.1882;-1.0528,-1.0986,-.397;-2.4343,-.8575,-.417;-.588,-2.408,-.5919;-3.3301,-1.9028,-.6294;-2.819,.1524,-.2628;-1.4842,-3.4507,-.8085;.4876,-2.5911,-.5722;-2.8577,-3.201,-.8275;-4.4038,-1.7025,-.6409;-1.1097,-4.4655,-.9616;-3.5615,-4.0195,-.9957;2.6777,.3093,-2.9513;2.1158,-.8444,-3.5402;4.0798,.4465,-2.878;2.9464,-1.8298,-4.053;1.0303,-.9522,-3.581;4.8989,-.5586,-3.3797;4.5092,1.3395,-2.4204;4.3362,-1.6918,-3.9692;2.5121,-2.7197,-4.513;5.984,-.4562,-3.3144;4.9843,-2.4762,-4.3667; SMD(DCE)-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 R47 R48 1 1 1 1 2 2 4 4 5 5 5 6 6 7 7 9 9 11 15 16 16 17 17 18 18 19 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 17 19 3 15 5 6 7 8 42 9 10 11 12 11 13 14 16 17 22 20 40 19 33 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.5567 1.4912 1.4129 1.8467 1.2081 1.3821 1.4028 1.4008 1.3924 1.0913 6.8853 1.3944 1.0918 1.3959 1.0924 1.3944 1.0924 1.0925 1.3354 1.4153 1.4777 1.0881 6.8494 1.2538 1.4109 1.0871 1.4025 1.4031 1.3929 1.0916 1.3919 1.0912 1.3956 1.0923 1.3961 1.0924 1.0926 1.4119 1.4107 1.3871 1.0916 1.3903 1.0915 1.3991 1.0919 1.3958 1.0919 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 17 1 1 3 1 1 5 4 4 4 7 7 8 4 4 9 5 5 11 6 6 11 7 7 9 2 15 15 17 1 1 1 16 16 20 1 1 18 16 16 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 17 17 17 36 36 38 5 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 40 40 40 42 4 17 19 17 19 19 3 15 15 5 6 6 7 8 42 8 42 42 9 10 10 11 12 12 11 13 13 9 14 14 16 17 22 22 16 20 40 20 40 40 18 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 36 38 43 38 43 43 38 120.23 102.5703 95.5478 125.2938 105.1651 102.6034 125.951 107.1618 126.883 120.3304 120.724 118.9302 120.4932 119.5441 103.4419 119.9626 136.0205 16.2016 120.5017 119.8316 119.6608 120.1908 119.696 120.1131 120.1708 119.6569 120.1716 119.7129 120.1504 120.1366 106.7099 114.2393 120.2288 125.4509 106.2929 126.388 67.4865 126.5867 51.0199 140.3137 115.7776 105.1454 139.071 121.3976 119.6046 118.9971 120.44 120.2709 119.2888 120.4928 118.7278 120.7793 120.1331 119.743 120.1239 120.1011 119.8003 120.0985 119.8351 120.0432 120.1217 120.7576 119.4469 119.7837 119.7565 119.477 120.7655 119.7668 119.4972 120.7346 120.18 119.7709 120.0457 120.1233 119.7389 120.1374 52.4377 71.1424 159.701 120.3805 119.7884 119.8311 63.8015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 19 19 18 18 33 33 2 2 -1 -2 178.5364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.4898 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 4 4 17 17 19 19 2 2 17 17 19 19 2 2 2 4 4 4 19 19 19 2 2 4 4 17 17 1 3 1 1 1 6 6 6 1 1 5 5 4 4 8 8 42 42 4 7 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 15 15 15 22 22 22 15 15 17 17 1 1 1 16 16 16 20 20 20 1 1 21 21 16 16 24 24 16 16 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 34 41 41 41 35 35 35 42 42 42 35 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 42 42 42 9 9 9 9 11 11 11 11 11 11 11 11 16 16 17 17 17 17 17 17 22 22 22 22 40 40 40 40 40 40 40 40 40 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 42 42 3 15 3 15 3 15 5 6 5 6 5 6 16 20 40 16 20 40 16 20 40 18 21 18 21 18 21 16 16 7 8 42 7 8 42 9 10 9 10 11 12 11 12 11 12 38 38 38 11 13 11 13 9 14 9 14 7 14 7 14 17 22 1 20 40 1 20 40 23 24 23 24 36 38 43 36 38 43 36 38 43 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 17 38 43 17 38 43 17 36 43 17 36 43 5 5 -16.9925 162.3013 -161.5862 17.7076 94.1569 -86.5493 50.0513 -128.5055 -173.8028 7.6404 -55.8434 125.5999 -13.3674 175.9594 -47.2084 -155.5383 33.7885 170.6208 85.3379 -85.3353 51.4969 13.8712 -166.8473 137.267 -43.4515 -90.3567 88.9249 -14.7495 164.5358 -178.5156 1.3654 -0.5696 0.0668 179.9479 178.0128 178.7024 -0.4152 0.1257 -178.9919 -0.2049 179.8834 179.9146 0.0028 -177.3273 2.761 22.5839 -159.9653 -151.3724 -0.181 -179.8882 178.9381 -0.7691 0.1496 -179.9252 -179.939 -0.0138 0.0425 -179.8827 179.7481 -0.1771 6.5203 -176.5761 5.4578 176.1068 46.894 -171.2577 -0.6087 -129.8215 177.9797 -2.328 -5.4867 174.2055 -158.1292 1.4019 127.6898 65.3122 -135.1567 -8.8689 -37.7213 121.8098 -111.9023 91.6397 -86.6631 -90.3724 91.3248 179.5871 -0.6061 -0.107 179.6998 -179.3768 0.498 0.3229 -179.8023 -0.1418 179.8872 -179.9504 0.0786 -0.29 179.837 179.8377 -0.0352 0.1773 -179.8949 -179.8517 0.076 0.0378 -179.8898 179.9104 -0.0173 -179.301 0.3488 -0.5557 179.0941 178.423 -1.1405 -0.3388 -179.9024 0.9805 -179.6884 -178.6648 0.6663 0.807 -179.436 -179.6349 0.1221 22.0402 -0.5168 179.4214 -157.289 -179.8461 0.0922 -19.1306 -0.3875 179.6743 161.1134 179.8565 -0.0817 11.3843 -168.8588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03328 0.00024 0.00051 0.00174 0.00290 0.00405 0.00482 0.00689 0.00874 0.00992 0.01053 0.01142 0.01468 0.01652 0.01664 0.01723 0.01845 0.01864 0.01886 0.01913 0.01952 0.02003 0.02073 0.02145 0.02186 0.02235 0.02322 0.02376 0.02410 0.02513 0.02556 0.02583 0.02633 0.02676 0.02723 0.02858 0.02898 0.02960 0.03019 0.03038 0.03062 0.03303 0.03879 0.04892 0.05475 0.06174 0.06806 0.07526 0.08803 0.09330 0.10752 0.10819 0.11058 0.11424 0.11470 0.11504 0.11807 0.11884 0.12180 0.12188 0.12281 0.12420 0.12706 0.12789 0.14361 0.15450 0.16681 0.18166 0.18646 0.18741 0.18956 0.19297 0.19308 0.19832 0.20013 0.20398 0.21962 0.26214 0.27525 0.28393 0.28648 0.29933 0.31112 0.31996 0.33772 0.35306 0.35453 0.36264 0.36334 0.36366 0.36395 0.36419 0.36501 0.36510 0.36574 0.36591 0.36654 0.36695 0.36738 0.36954 0.37263 0.37347 0.37716 0.37787 0.38581 0.39721 0.41535 0.42323 0.43498 0.43524 0.44413 0.46886 0.48229 0.48549 0.49018 0.49046 0.49098 0.49551 0.50633 0.52620 0.52832 0.78401 0.88748 R4 A43 A42 R3 D1 1 0.77705 0.29910 -0.23710 -0.14333 0.13363 D7 R20 D17 D8 D16 Angle between quadratic step and forces= 74.31 degrees. 1 2 0.00035921 0.00000006 0.00000004 0.00000001 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 R47 R48 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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.94173 2.81787 2.66997 3.48975 2.28305 2.61184 2.65089 2.64721 2.63122 2.06224 13.01129 2.63497 2.06321 2.63792 2.06438 2.63508 2.06438 2.06460 2.52347 2.67451 2.79247 2.05626 12.94345 2.36939 2.66621 2.05436 2.65038 2.65142 2.63224 2.06283 2.63037 2.06211 2.63725 2.06415 2.63826 2.06436 2.06467 2.66813 2.66578 2.62115 2.06284 2.62730 2.06256 2.64389 2.06340 2.63770 2.06335 2.06424 2.09841 1.79019 1.66762 2.18679 1.83548 1.79077 2.19826 1.87033 2.21453 2.10016 2.10703 2.07572 2.10300 2.08644 1.80540 2.09374 2.37401 0.28277 2.10315 2.09146 2.08848 2.09772 2.08909 2.09637 2.09738 2.08841 2.09739 2.08938 2.09702 2.09678 1.86244 1.99385 2.09839 2.18953 1.85516 2.20589 1.17786 2.20935 0.89046 2.44894 2.02070 1.83513 2.42725 2.11879 2.08749 2.07689 2.10208 2.09912 2.08198 2.10300 2.07219 2.10800 2.09672 2.08991 2.09656 2.09616 2.09091 2.09611 2.09152 2.09515 2.09652 2.10762 2.08474 2.09062 2.09015 2.08527 2.10776 2.09032 2.08562 2.10722 2.09754 2.09040 2.09519 2.09655 2.08984 2.09679 0.91521 1.24167 2.78731 2.10104 2.09070 2.09145 1.11355 3.11605 3.20250 -0.29657 2.83269 -2.82021 0.30906 1.64335 -1.51057 0.87356 -2.24284 -3.03343 0.13335 -0.97465 2.19213 -0.23331 3.07107 -0.82394 -2.71466 0.58972 2.97789 1.48943 -1.48938 0.89879 0.24210 -2.91203 2.39576 -0.75837 -1.57702 1.55203 -0.25743 2.87169 -3.11568 0.02383 -0.00994 0.00117 3.14068 3.10691 3.11895 -0.00725 0.00219 -3.12400 -0.00358 3.13956 3.14010 0.00005 -3.09495 0.04819 0.39416 -2.79192 -2.64195 -0.00316 -3.13964 3.12306 -0.01342 0.00261 -3.14029 -3.14053 -0.00024 0.00074 -3.13955 3.13720 -0.00309 0.11380 -3.08184 0.09526 3.07364 0.81846 -2.98901 -0.01062 -2.26581 3.10633 -0.04063 -0.09576 3.04046 -2.75987 0.02447 2.22861 1.13991 -2.35893 -0.15479 -0.65836 2.12598 -1.95306 1.59942 -1.51256 -1.57730 1.59392 3.13439 -0.01058 -0.00187 3.13635 -3.13072 0.00869 0.00563 -3.13814 -0.00247 3.13962 -3.14073 0.00137 -0.00506 3.13875 3.13876 -0.00062 0.00310 -3.13976 -3.13901 0.00133 0.00066 -3.13967 3.14003 -0.00030 -3.12939 0.00609 -0.00970 3.12578 3.11407 -0.01991 -0.00591 -3.13989 0.01711 -3.13615 -3.11829 0.01163 0.01409 -3.13175 -3.13522 0.00213 0.38467 -0.00902 3.13149 -2.74521 -3.13891 0.00161 -0.33389 -0.00676 3.13591 2.81196 3.13909 -0.00143 0.19869 -2.94714 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -0.00000 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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2.09912 2.08198 2.10300 2.07219 2.10800 2.09672 2.08991 2.09656 2.09616 2.09091 2.09611 2.09152 2.09515 2.09652 2.10762 2.08474 2.09062 2.09014 2.08527 2.10776 2.09032 2.08562 2.10722 2.09753 2.09040 2.09519 2.09654 2.08984 2.09680 0.91518 1.24176 2.78713 2.10104 2.09070 2.09144 1.11356 3.11562 3.20224 -0.29678 2.83251 -2.82038 0.30892 1.64318 -1.51071 0.87368 -2.24271 -3.03336 0.13344 -0.97466 2.19213 -0.23323 3.07117 -0.82375 -2.71453 0.58987 2.97814 1.48964 -1.48915 0.89912 0.24171 -2.91238 2.39539 -0.75871 -1.57744 1.55165 -0.25728 2.87187 -3.11567 0.02385 -0.01018 0.00117 3.14069 3.10666 3.11893 -0.00726 0.00219 -3.12399 -0.00358 3.13956 3.14009 0.00004 -3.09460 0.04853 0.39421 -2.79218 -2.64106 -0.00316 -3.13964 3.12305 -0.01343 0.00261 -3.14029 -3.14053 -0.00024 0.00074 -3.13955 3.13720 -0.00309 0.11369 -3.08192 0.09527 3.07364 0.81825 -2.98903 -0.01066 -2.26605 3.10636 -0.04061 -0.09570 3.04052 -2.75996 0.02421 2.22836 1.13965 -2.35937 -0.15522 -0.65858 2.12559 -1.95345 1.59921 -1.51244 -1.57740 1.59413 3.13438 -0.01058 -0.00187 3.13636 -3.13071 0.00869 0.00563 -3.13814 -0.00247 3.13963 -3.14073 0.00137 -0.00506 3.13875 3.13876 -0.00061 0.00309 -3.13976 -3.13901 0.00132 0.00066 -3.13967 3.14003 -0.00030 -3.12934 0.00613 -0.00970 3.12577 3.11401 -0.01996 -0.00592 -3.13989 0.01711 -3.13616 -3.11827 0.01164 0.01409 -3.13174 -3.13522 0.00214 0.38489 -0.00902 3.13149 -2.74499 -3.13890 0.00161 -0.33405 -0.00677 3.13591 2.81180 3.13908 -0.00143 0.19900 -2.94683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001703 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.224781e-09 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 R47 R48 1 1 1 1 2 2 4 4 5 5 5 6 6 7 7 9 9 11 15 16 16 17 17 18 18 19 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 17 19 3 15 5 6 7 8 42 9 10 11 12 11 13 14 16 17 22 20 40 19 33 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.5567 1.4912 1.4129 1.8467 1.2081 1.3821 1.4028 1.4008 1.3924 1.0913 6.8853 1.3944 1.0918 1.3959 1.0924 1.3944 1.0924 1.0925 1.3354 1.4153 1.4777 1.0881 6.8494 1.2538 1.4109 1.0871 1.4025 1.4031 1.3929 1.0916 1.3919 1.0912 1.3956 1.0923 1.3961 1.0924 1.0926 1.4119 1.4107 1.3871 1.0916 1.3903 1.0915 1.3991 1.0919 1.3958 1.0919 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 17 1 1 3 1 1 5 4 4 4 7 7 8 4 4 9 5 5 11 6 6 11 7 7 9 2 15 15 17 1 1 1 16 16 20 1 1 18 16 16 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 18 18 34 33 33 36 33 33 38 34 34 40 35 35 40 17 17 17 36 36 38 5 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 40 40 40 42 4 17 19 17 19 19 3 15 15 5 6 6 7 8 42 8 42 42 9 10 10 11 12 12 11 13 13 9 14 14 16 17 22 22 16 20 40 20 40 40 18 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 36 38 43 38 43 43 38 120.23 102.5703 95.5478 125.2938 105.1651 102.6034 125.951 107.1618 126.883 120.3304 120.724 118.9302 120.4932 119.5441 103.4419 119.9626 136.0205 16.2016 120.5017 119.8316 119.6608 120.1908 119.696 120.1131 120.1708 119.6569 120.1716 119.7129 120.1504 120.1366 106.7099 114.2393 120.2288 125.4509 106.2929 126.388 67.4865 126.5867 51.0199 140.3137 115.7776 105.1454 139.071 121.3976 119.6046 118.9971 120.44 120.2709 119.2888 120.4928 118.7278 120.7793 120.1331 119.743 120.1239 120.1011 119.8003 120.0985 119.8351 120.0432 120.1217 120.7576 119.4469 119.7837 119.7565 119.477 120.7655 119.7668 119.4972 120.7346 120.18 119.7709 120.0457 120.1233 119.7389 120.1374 52.4377 71.1424 159.701 120.3805 119.7884 119.8311 63.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 19 18 33 2 -1 178.5364 -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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 17 17 19 19 2 2 17 17 19 19 2 2 2 4 4 4 19 19 19 2 2 4 4 17 17 1 3 1 1 1 6 6 6 1 1 5 5 4 4 8 8 42 42 4 7 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 15 15 15 22 22 22 15 15 17 17 1 1 1 16 16 16 20 20 20 1 1 21 21 16 16 24 24 16 16 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 18 18 35 35 18 18 34 34 33 33 37 37 33 33 39 39 34 34 34 41 41 41 35 35 35 42 42 42 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 38 38 38 38 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 15 15 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 42 42 42 9 9 9 9 11 11 11 11 11 11 11 11 16 16 17 17 17 17 17 17 22 22 22 22 40 40 40 40 40 40 40 40 40 33 33 33 33 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 40 40 40 40 42 3 15 3 15 3 15 5 6 5 6 5 6 16 20 40 16 20 40 16 20 40 18 21 18 21 18 21 16 16 7 8 42 7 8 42 9 10 9 10 11 12 11 12 11 12 38 38 38 11 13 11 13 9 14 9 14 7 14 7 14 17 22 1 20 40 1 20 40 23 24 23 24 36 38 43 36 38 43 36 38 43 34 35 34 35 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 17 38 43 17 38 43 17 36 43 17 36 43 5 -16.9925 162.3013 -161.5862 17.7076 94.1569 -86.5493 50.0513 -128.5055 -173.8028 7.6404 -55.8434 125.5999 -13.3674 175.9594 -47.2084 -155.5383 33.7885 170.6208 85.3379 -85.3353 51.4969 13.8712 -166.8473 137.267 -43.4515 -90.3567 88.9249 -14.7495 164.5358 -178.5156 1.3654 -0.5696 0.0668 179.9479 178.0128 178.7024 -0.4152 0.1257 -178.9919 -0.2049 179.8834 179.9146 0.0028 -177.3273 2.761 22.5839 -159.9653 -151.3724 -0.181 -179.8882 178.9381 -0.7691 0.1496 -179.9252 -179.939 -0.0138 0.0425 -179.8827 179.7481 -0.1771 6.5203 -176.5761 5.4578 176.1068 46.894 -171.2577 -0.6087 -129.8215 177.9797 -2.328 -5.4867 174.2055 -158.1292 1.4019 127.6898 65.3122 -135.1567 -8.8689 -37.7213 121.8098 -111.9023 91.6397 -86.6631 -90.3724 91.3248 179.5871 -0.6061 -0.107 179.6998 -179.3768 0.498 0.3229 -179.8023 -0.1418 179.8872 -179.9504 0.0786 -0.29 179.837 179.8377 -0.0352 0.1773 -179.8949 -179.8517 0.076 0.0378 -179.8898 179.9104 -0.0173 -179.301 0.3488 -0.5557 179.0941 178.423 -1.1405 -0.3388 -179.9024 0.9805 -179.6884 -178.6648 0.6663 0.807 -179.436 -179.6349 0.1221 22.0402 -0.5168 179.4214 -157.289 -179.8461 0.0922 -19.1306 -0.3875 179.6743 161.1134 179.8565 -0.0817 11.3843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.556697 0.000000 2.468033 1.208136 0.000000 1.491152 2.642769 3.050746 0.000000 2.510776 3.175492 3.090612 1.402793 0.000000 2.514025 3.770898 4.249781 1.400845 2.414829 0.000000 3.791628 4.501881 4.293200 2.426690 1.392382 2.787111 0.000000 2.715118 2.951270 2.640874 2.160660 1.091290 3.404307 2.155786 0.000000 3.795396 4.942020 5.192409 2.426823 2.787294 1.394367 2.413012 3.878583 0.000000 2.726436 4.012269 4.705411 2.162419 3.406978 1.091803 3.878800 4.309623 2.154769 0.000000 4.297132 5.242651 5.213710 2.806197 2.417064 2.417239 1.395927 3.405523 1.394424 3.403847 0.000000 4.663399 5.180431 4.772256 3.413775 2.153876 3.879524 1.092422 2.478596 3.404804 4.971205 2.161516 0.000000 4.667874 5.851825 6.163644 3.413292 3.879703 2.155240 3.405434 4.970993 1.092423 2.475232 2.160788 4.310567 0.000000 5.389648 6.302844 6.196824 3.898739 3.407396 3.407822 2.162012 4.307576 2.160514 4.305307 1.092542 2.492757 2.491994 0.000000 2.367129 1.382127 2.318240 3.744107 4.486770 4.682470 5.823541 4.273846 5.977973 4.635439 6.463457 6.542421 6.784999 7.539356 0.000000 2.263025 2.180554 3.340353 3.670608 4.738021 4.302385 6.018273 4.778521 5.684081 3.980482 6.419312 6.881798 6.352475 7.500952 1.335364 0.000000 1.412886 2.318817 3.469911 2.579594 3.829824 3.027676 5.002996 4.123093 4.421304 2.688542 5.245500 5.954806 5.065132 6.316370 2.310423 1.415289 0.000000 2.645040 2.596689 3.173595 3.670568 3.898065 4.903493 5.225298 3.350961 6.012848 5.206657 6.150688 5.725089 6.970025 7.181587 2.848262 3.234066 3.238320 0.000000 1.846694 2.527730 3.251335 2.659804 3.068568 3.789691 4.349355 2.828317 4.884812 4.112106 5.116443 4.991003 5.808712 6.154393 3.069665 3.097131 2.558353 1.253829 0.000000 2.237051 3.387875 4.508706 3.000445 4.342371 3.015421 5.352246 4.804470 4.347338 2.391809 5.358114 6.366362 4.807456 6.375081 3.345423 2.241179 1.088128 3.977014 3.133176 0.000000 2.375108 3.445610 4.134724 2.708181 3.088989 3.595249 4.153888 3.072181 4.541988 3.947162 4.777955 4.813384 5.403966 5.755263 4.044487 3.841455 2.982761 2.193982 1.087118 3.217390 0.000000 3.692887 3.590391 4.688270 5.063513 6.192732 5.517361 7.452380 6.241234 6.903937 4.989170 7.762974 8.340668 7.448415 8.831933 2.440028 1.477710 2.571517 4.281882 4.292083 2.939542 4.956910 0.000000 4.390657 4.684506 5.841098 5.591557 6.859907 5.746758 8.017485 7.074441 7.090968 5.007563 8.121481 8.985004 7.463595 9.150117 3.718000 2.512001 3.031672 5.204281 4.989941 2.874740 5.409924 1.402522 0.000000 4.719033 4.204754 5.122752 6.151484 7.144288 6.747094 8.457177 7.029731 8.127041 6.294283 8.894310 9.267839 8.722526 9.971663 2.844316 2.490127 3.816578 4.810954 5.146077 4.317350 5.949657 1.403069 2.417343 0.000000 5.771356 5.962693 7.087317 6.984072 8.249903 7.098175 9.409652 8.438126 8.420614 6.304040 9.489007 10.377432 8.727328 10.505507 4.866102 3.787600 4.423205 6.356602 6.259472 4.212989 6.671836 2.426277 1.392919 2.788509 0.000000 4.119428 4.759441 5.940410 5.119700 6.456970 5.068665 7.508675 6.815053 6.356749 4.238508 7.469620 8.521711 6.638851 8.460062 4.067702 2.741234 2.709555 5.272111 4.802613 2.187773 5.027509 2.168452 1.091603 3.411900 2.149309 0.000000 6.023926 5.593358 6.508018 7.438972 8.486787 7.929061 9.786008 8.399516 9.309136 7.367095 10.157472 10.622214 9.825041 11.227492 4.236193 3.772699 4.993012 6.036576 6.382449 5.301980 7.113996 2.426534 2.789411 1.391931 2.415653 3.880952 0.000000 4.694729 3.847358 4.578055 6.132357 6.957144 6.902541 8.297139 6.702942 8.253992 6.603911 8.876272 9.017923 8.945082 9.953891 2.479380 2.677740 4.089968 4.530054 5.061103 4.806081 5.992640 2.152016 3.401028 1.091222 3.879650 4.307635 2.163974 0.000000 6.469162 6.345382 7.375350 7.801170 8.977572 8.084006 10.214910 9.028087 9.441828 7.374207 10.426364 11.126882 9.830138 11.471597 5.076531 4.281644 5.240448 6.716650 6.865123 5.262745 7.430620 2.804082 2.416523 2.415740 1.395573 3.400791 1.396106 3.409958 0.000000 6.468802 6.838921 7.989862 7.567250 8.884077 7.515521 9.969783 9.161868 8.774657 6.632210 9.924999 10.973442 8.965408 10.900543 5.831748 4.664827 5.073435 7.169256 6.955459 4.649383 7.232197 3.413696 2.154762 3.880805 1.092302 2.468849 3.407123 4.971929 2.161213 0.000000 6.867989 6.257861 7.056261 8.305560 9.274323 8.875687 10.597307 9.098841 10.252952 8.362657 11.043483 11.384376 10.804585 12.117829 4.876640 4.643709 5.943156 6.657468 7.152382 6.333611 7.949014 3.414385 3.881820 2.154577 3.406970 4.973362 1.092411 2.493271 2.161512 4.311349 0.000000 7.556374 7.428891 8.443156 8.878968 10.065458 9.121798 11.296731 10.116494 10.467322 8.373867 11.482107 12.214627 10.812877 12.519304 6.144286 5.374207 6.312009 7.733266 7.910125 6.274930 8.450220 3.896659 3.406436 3.406181 2.160581 4.300380 2.161897 4.314513 1.092577 2.490771 2.492234 0.000000 3.834632 3.274233 3.589352 4.916769 4.998889 6.203562 6.314205 4.256633 7.305368 6.503286 7.356374 6.677830 8.288390 8.368650 3.227260 3.922891 4.338413 1.410899 2.663380 5.156440 3.561232 4.735378 5.823886 4.859572 6.810195 6.121017 6.004256 4.343849 6.890093 7.715805 6.411111 7.841644 0.000000 4.694558 4.109028 4.594700 5.964077 6.250141 7.148101 7.599421 5.592749 8.354116 7.270495 8.554733 8.033161 9.275016 9.596273 3.574079 4.100880 4.813599 2.453907 3.622166 5.544854 4.469067 4.470396 5.518906 4.295082 6.265027 6.007245 5.216799 3.809301 6.135765 7.186616 5.492307 6.984824 1.411915 0.000000 4.581372 3.792554 3.641952 5.419994 5.156055 6.797844 6.357199 4.210066 7.748644 7.267716 7.562933 6.505305 8.795942 8.502377 4.027726 4.980087 5.361461 2.436714 3.547438 6.259650 4.393317 5.906451 7.084541 5.929770 8.092073 7.383687 7.101327 5.238995 8.101651 9.032946 7.398035 9.048631 1.410671 2.441763 0.000000 5.948309 5.150138 5.435373 7.197824 7.372967 8.426849 8.702079 6.611933 9.611918 8.575854 9.737488 9.040577 10.558381 10.762188 4.562633 5.243486 6.098158 3.715198 4.936323 6.869858 5.791909 5.467627 6.566470 4.980519 7.149892 7.178761 5.725780 4.329092 6.780241 8.104607 5.740739 7.516347 2.421029 1.387051 2.801146 0.000000 4.619134 4.266114 4.995639 5.974276 6.479603 7.017156 7.840411 5.979779 8.290842 6.987874 8.655546 8.392934 9.132835 9.718628 3.526271 3.699928 4.432682 2.683453 3.618091 5.015927 4.368307 3.807693 4.692921 3.697659 5.350538 5.200719 4.500187 3.468848 5.268286 6.223855 4.876858 6.097266 2.168395 1.091608 3.427843 2.159754 0.000000 5.857342 4.896197 4.654982 6.755500 6.477748 8.132309 7.649257 5.500479 9.093348 8.571281 8.884842 7.725699 10.141979 9.806482 4.915287 5.945870 6.533151 3.706744 4.884937 7.453124 5.739181 6.679139 7.914744 6.426319 8.779918 8.353819 7.464503 5.610001 8.582524 9.764709 7.563989 9.446662 2.422887 2.802326 1.390309 2.425081 3.893774 0.000000 4.419405 3.720580 3.337137 4.977483 4.463628 6.376114 5.550397 3.432676 7.178830 6.988176 6.830778 5.579566 8.255345 7.709751 4.315188 5.282566 5.439181 2.656448 3.485610 6.337251 4.228939 6.401096 7.553325 6.585430 8.670314 7.730868 7.839954 5.919305 8.799066 9.584445 8.209621 9.792084 2.167372 3.428084 1.091458 3.892542 4.324556 2.162238 0.000000 6.441993 5.480969 5.458727 7.538850 7.470843 8.861212 8.724666 6.573610 9.941675 9.155812 9.884745 8.906874 10.949576 10.857363 5.145025 6.059799 6.849378 4.201963 5.453106 7.718092 6.327435 6.492633 7.691205 6.013872 8.364851 8.266529 6.852779 5.211505 7.993717 9.352299 6.811519 8.754064 2.791278 2.415059 2.414350 1.399088 3.409820 1.395812 3.408537 0.000000 6.731402 5.962779 6.338210 8.054677 8.336492 9.220928 9.685347 7.625130 10.457048 9.272680 10.668622 10.069658 11.364166 11.710465 5.187405 5.732787 6.694160 4.599871 5.767798 7.393789 6.589155 5.681385 6.686725 5.008264 7.062619 7.398212 5.497990 4.432234 6.530617 7.991092 5.364492 7.137903 3.411886 2.149462 3.893026 1.091903 2.487647 3.413381 4.984437 2.163210 0.000000 6.585959 5.567532 5.113476 7.339300 6.885276 8.735497 7.946259 5.845262 9.594160 9.262950 9.248116 7.883055 10.665770 10.105203 5.730654 6.842986 7.386438 4.585999 5.687430 8.336559 6.504424 7.644613 8.911999 7.376432 9.800685 9.336730 8.427331 6.502849 9.586072 10.798455 8.481173 10.449387 3.413072 3.894173 2.152022 3.414501 4.985598 1.091876 2.489754 2.161217 4.314401 0.000000 7.498218 6.468280 6.376163 8.593957 8.492431 9.921104 9.723866 7.568268 10.994190 10.213696 10.909321 9.857883 12.007022 11.868233 6.081763 7.021451 7.883000 5.294285 6.545211 8.758361 7.415221 7.355476 8.558994 6.730813 9.133723 9.200143 7.446575 5.884827 8.634084 10.129983 7.258704 9.315368 3.883624 3.402107 3.402434 2.160827 4.309774 2.158340 4.309720 1.092348 2.488472 2.487401 0.000000 0.2454243 0.1679103 0.1076247 1 -1053.55460217 -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= 4.54D+02 7.32D+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= 5.05D+01 6.60D-01. 129 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 1.59D+00 1.14D-01. 129 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 1.97D-02 1.01D-02. 129 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 1.79D-04 8.31D-04. 129 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 1.18D-06 7.04D-05. 123 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 6.51D-09 5.13D-06. 61 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 3.15D-11 3.27D-07. 4 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 1.70D-13 3.03D-08. 2 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 1.40D-15 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.19D-14 Solved reduced A of dimension 964 with 132 vectors. Isotropic polarizability for W= 0.000000 435.47 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 -437.0114 12.0593 30.4165 35.2105 41.9053 50.0501 52.6101 76.5061 93.7448 115.4798 148.3900 166.4327 197.7106 219.2677 240.0982 251.1738 277.2701 312.1472 386.9686 389.0479 414.9014 421.0854 422.9566 439.4462 458.0146 487.4113 506.0066 543.5024 546.2035 587.4263 631.4630 632.5530 633.8052 656.5585 674.0329 684.3223 705.3792 709.5045 721.7303 723.9603 753.8625 759.7675 775.8519 784.2951 791.8894 798.4116 805.8109 842.4290 871.7735 876.5947 883.9818 918.1516 953.0956 968.5476 970.6931 982.9791 1012.8014 1014.8400 1020.1815 1022.4416 1023.0518 1024.5376 1032.7670 1046.0242 1049.9585 1053.1566 1054.1650 1062.6076 1065.2458 1085.0491 1107.7840 1110.8189 1122.6594 1168.2741 1168.6977 1169.1799 1184.2865 1187.5077 1195.8092 1199.9912 1238.2484 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