Gaussian 16 GINC-C311-113 MDIXON21 Title Card Required ES64L-G16RevC.01 25-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 45 45 (5D, 7F) def2TZVP RM062X def2TZVP FOpt # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitrile) nosymm def2tzvp m062x 330.25059999999985 0 1 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;29;32;35;36;37;38;40;42;21;5;6;7;8;22;23;11;12;13;15;16;17;20;24;25;26;27;28;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0O0S0H0H0H0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2797,1.4263,-1.948;.5007,.6375,-1.1377;-.5528,-.117,-1.7859;-.3513,1.4103,-3.6252;-.7547,.1571,-3.1099;1.0059,1.6604,-3.2189;2.3892,2.0138,-1.5868;-1.2212,-1.0026,-1.3076;.7595,.5668,.3647;-.3293,1.2915,-5.127;-1.3362,1.087,-5.4857;.0226,2.2252,-5.5618;.333,.4793,-5.4208;-1.2498,2.526,-3.1259;-.9224,3.4719,-3.5538;-2.2703,2.3243,-3.4468;-1.2292,2.5994,-2.0391;.589,2.0677,2.759;2.7165,1.1348,1.775;3.5915,.5203,1.9769;.3187,-.6466,1.007;2.1854,.6446,.5254;-.0219,2.0854,1.0379;.4088,-1.4114,.3477;-.2331,1.8362,3.4337;3.0464,2.166,1.6132;.9178,3.0877,2.9561;2.6058,1.6293,-.6933;1.7496,1.0953,2.9425;1.3868,.0812,3.0915;2.3076,1.3839,3.835;-1.0016,-.716,1.6351;-.995,-.093,2.5316;-1.7983,-.3582,.9791;-1.2753,-2.1446,2.0292;-.6489,-2.6986,3.1439;-2.1343,-2.9373,1.2754;-.8797,-4.0188,3.5021;.0211,-2.0847,3.7357;-2.3695,-4.2607,1.6316;-2.6142,-2.5119,.4024;-1.7429,-4.8036,2.7449;-.3907,-4.4361,4.3731;-3.0426,-4.8669,1.0388;-1.9263,-5.8332,3.0241; g16 /opt/apps/gaussian/16rC.01/g16/l1.exe "/tmp/Gau-908620.inp" -scrdir="/tmp/" nprocshared=64 mem=128GB # opt=(calcfc,noeigen,maxstep=1,notrust) freq scrf=(solvent=acetonitri 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2201,71=2,72=2,74=-55,140=1/1,2,3 4//1 5/5=2,38=5,53=2/2 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=1,25=1,30=1/1,2,3,16 1/8=1,9=1,10=4,11=1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,25=1,30=1,70=2205,71=1,72=2,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 1/8=1,9=1,11=1,18=20,19=15,26=3/3(-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 Title Card Required 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 1 1 1 2 2 3 3 4 4 4 4 7 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 29 29 32 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 28 21 22 23 11 12 13 15 16 17 23 25 27 29 20 22 26 29 24 32 30 31 33 34 35 36 37 38 39 40 41 42 43 42 44 45 1.3731 1.321 1.3063 1.449 1.5262 1.367 1.2082 1.4138 1.4385 1.5067 1.517 0.9965 1.442 1.437 1.8357 1.0883 1.0884 1.0884 1.0886 1.0886 1.0895 1.8264 1.0884 1.0896 1.5252 1.0881 1.4436 1.0947 1.5164 1.0137 1.4638 1.0873 1.0914 1.0917 1.0922 1.507 1.3935 1.3909 1.3872 1.0844 1.3906 1.0832 1.3908 1.0826 1.388 1.0826 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 2 21 21 22 4 4 4 11 11 12 4 4 4 15 15 16 23 23 23 25 25 27 20 20 20 22 22 26 9 9 24 9 9 18 18 18 19 19 30 21 21 21 33 33 34 32 32 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 D115 D116 6 6 7 7 2 7 2 6 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 22 22 23 23 2 21 23 2 21 22 25 27 29 23 23 23 25 25 25 27 27 27 20 26 29 20 20 20 22 22 22 26 26 26 9 9 9 24 24 24 21 21 33 33 34 34 32 32 37 37 32 32 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 22 22 22 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 4 4 28 28 5 8 5 8 21 22 23 21 22 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 24 32 24 32 24 32 19 19 19 18 18 18 9 9 9 19 30 31 19 30 31 19 30 31 9 9 9 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 9.291 -171.2312 -169.0817 10.3961 19.0229 -162.4031 10.0361 -168.5079 -7.2726 168.641 173.2604 -10.8259 -154.5188 -35.9101 79.9384 24.9265 143.5353 -100.6162 -23.655 159.979 49.7102 164.3341 -71.2606 -46.3404 -161.589 75.5657 63.0368 -177.3609 -56.9971 179.211 -61.1867 59.177 -60.1679 59.4344 179.7981 -179.0533 -60.0007 60.1457 60.6059 179.6586 -60.195 -58.0659 60.9868 -178.8669 32.2543 -94.1176 -85.5747 148.0535 152.87 26.4981 155.3597 -81.0033 43.0682 -170.3131 63.2419 -57.0439 -109.4414 134.3024 14.5939 40.5308 -82.8982 158.8473 163.4997 40.0706 -78.1839 -76.2017 160.3692 42.1147 141.3945 -103.0023 19.0768 173.5637 -62.5049 54.4585 -67.1064 56.825 173.7884 54.0632 177.9946 -65.042 -70.0698 49.6627 171.3023 163.7085 -76.559 45.0806 75.4631 -103.3221 -42.8849 138.3299 -161.0586 20.1562 -179.0297 1.2526 -0.2237 -179.9414 179.0875 -0.5527 0.2866 -179.3537 0.0562 -179.6993 179.7718 0.0163 -0.1829 179.8157 179.4529 -0.5485 0.0513 -179.8421 179.8066 -0.0868 0.0115 179.9048 -179.987 -0.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 45 1.00e+00 60 F Berny optimization. local minimum Step number 1 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00060 0.00127 0.00189 0.00216 0.00324 0.00435 0.00537 0.00637 0.01191 0.01332 0.01419 0.01635 0.01681 0.01775 0.01815 0.02092 0.02396 0.02461 0.02559 0.02611 0.02717 0.02915 0.02986 0.03165 0.03731 0.03862 0.04063 0.04260 0.04299 0.04367 0.04464 0.04548 0.04648 0.04782 0.05240 0.05837 0.06356 0.06511 0.06642 0.07002 0.07829 0.08145 0.08510 0.08603 0.09235 0.09504 0.09863 0.10247 0.10625 0.10728 0.10979 0.11198 0.11682 0.11833 0.12022 0.12178 0.12482 0.12561 0.12600 0.12902 0.13588 0.14199 0.14676 0.15299 0.16272 0.16707 0.16924 0.18091 0.18473 0.18773 0.18908 0.19119 0.19334 0.19654 0.20018 0.20371 0.21349 0.21705 0.22081 0.22632 0.24037 0.24741 0.26241 0.26939 0.27448 0.27885 0.28819 0.29328 0.30247 0.30782 0.31056 0.31698 0.32431 0.33148 0.33513 0.33789 0.34082 0.34274 0.34590 0.34833 0.34893 0.34969 0.35102 0.35158 0.35433 0.35449 0.35542 0.35667 0.35926 0.36217 0.36352 0.36407 0.36582 0.36687 0.37742 0.38438 0.41195 0.42304 0.42654 0.44924 0.45437 0.47977 0.48016 0.48150 0.52234 0.54834 0.63309 0.86137 0.90507 Linear search 1 2 0.00037105 0.00000006 0.00000003 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 R47 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 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 2.59483 2.49634 2.46862 2.73818 2.88419 2.58331 2.28318 2.67163 2.71843 2.84718 2.86672 1.88312 2.72492 2.71545 3.46902 2.05652 2.05675 2.05678 2.05717 2.05723 2.05893 3.45134 2.05680 2.05905 2.88223 2.05629 2.72801 2.06864 2.86561 1.91562 2.76614 2.05472 2.06239 2.06310 2.06405 2.84788 2.63333 2.62841 2.62151 2.04930 2.62776 2.04687 2.62828 2.04573 2.62302 2.04582 2.04554 2.15539 2.18584 1.94167 2.03496 2.10747 2.14072 2.02214 2.22282 2.03619 1.89687 1.87292 1.94223 1.85617 1.91557 1.97650 2.08131 2.02253 1.83280 2.01038 1.85023 1.82397 1.87457 1.98524 1.91414 1.90699 1.91266 1.91429 1.90577 1.91112 1.91294 1.90872 1.89864 1.94630 1.90392 1.90483 1.90101 1.91088 1.83619 1.95421 1.89121 1.94395 1.92346 1.83863 1.89340 1.93392 1.87841 2.00759 1.90768 1.89451 2.10223 1.90020 2.07167 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0.00018 0.00020 0.00017 -0.00013 -0.00014 -0.00012 -0.00014 -0.00015 -0.00012 -0.00014 -0.00015 -0.00013 0.00014 0.00015 0.00013 -0.00005 -0.00006 -0.00005 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00022 -0.00021 -0.00024 -0.00024 -0.00023 -0.00026 0.00017 0.00025 0.00015 0.00023 0.00013 0.00021 0.00014 0.00013 0.00007 0.00005 -0.00014 -0.00005 -0.00007 0.00002 -0.00001 -0.00006 0.00001 -0.00004 0.00000 0.00014 -0.00009 0.00005 -0.00006 -0.00014 -0.00001 -0.00009 0.00006 0.00014 -0.00008 0.00000 2.59483 2.49634 2.46859 2.73818 2.88417 2.58331 2.28316 2.67164 2.71842 2.84717 2.86672 1.88319 2.72491 2.71550 3.46900 2.05651 2.05675 2.05677 2.05718 2.05723 2.05893 3.45134 2.05680 2.05905 2.88224 2.05623 2.72803 2.06859 2.86560 1.91562 2.76615 2.05474 2.06240 2.06307 2.06402 2.84790 2.63334 2.62845 2.62153 2.04928 2.62776 2.04688 2.62828 2.04574 2.62303 2.04579 2.04549 2.15537 2.18585 1.94167 2.03496 2.10749 2.14070 2.02214 2.22282 2.03619 1.89685 1.87297 1.94223 1.85613 1.91558 1.97649 2.08129 2.02251 1.83276 2.01038 1.85026 1.82397 1.87455 1.98526 1.91411 1.90702 1.91263 1.91429 1.90577 1.91114 1.91293 1.90872 1.89864 1.94631 1.90392 1.90482 1.90100 1.91088 1.83618 1.95420 1.89120 1.94395 1.92348 1.83865 1.89340 1.93392 1.87841 2.00759 1.90766 1.89452 2.10224 1.90021 2.07167 1.76723 1.95622 1.93602 1.89535 1.92043 1.87206 1.88091 1.89646 1.96562 1.89749 1.88670 1.90421 1.91256 2.09961 2.10672 2.07666 2.10611 2.08198 2.09509 2.10367 2.07893 2.10057 2.09403 2.09376 2.09539 2.09597 2.09185 2.09537 2.08993 2.09606 2.09719 0.16211 -2.98848 -2.95108 0.18152 0.33214 -2.83435 0.17502 -2.94115 -0.12696 2.94334 3.02382 -0.18908 -2.69662 -0.62650 1.39541 0.43542 2.50554 -1.75573 -0.41283 2.79217 0.86765 2.86819 -1.24369 -0.80892 -2.82041 1.31875 1.10024 -3.09550 -0.99479 3.12784 -1.06789 1.03282 -1.05012 1.03733 3.13804 -3.12511 -1.04724 1.04971 1.05775 3.13561 -1.05062 -1.01343 1.06444 -3.12180 0.56283 -1.64279 -1.49369 2.58387 2.66799 0.46237 2.71147 -1.41384 0.75161 -2.97262 1.10368 -0.99568 -1.90993 2.34421 0.25488 0.70726 -1.44699 2.77229 2.85347 0.69921 -1.36469 -1.33012 2.79882 0.73491 2.46794 -1.79758 0.33308 3.02921 -1.09098 0.95043 -1.17125 0.99174 3.03315 0.94354 3.10654 -1.13524 -1.22317 0.86657 2.98955 2.85702 -1.33643 0.78655 1.31725 -1.80306 -0.74833 2.41454 -2.81087 0.35200 -3.12452 0.02199 -0.00383 -3.14052 3.12553 -0.00969 0.00494 -3.13029 0.00097 -3.13640 3.13762 0.00024 -0.00319 3.13852 3.13195 -0.00953 0.00084 -3.13898 3.13821 -0.00160 0.00026 3.14007 -3.14144 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001612 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.138352e-08 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 1 1 1 2 2 3 3 4 4 4 4 7 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 29 29 32 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 28 21 22 23 11 12 13 15 16 17 23 25 27 29 20 22 26 29 24 32 30 31 33 34 35 36 37 38 39 40 41 42 43 42 44 45 1.3731 1.321 1.3063 1.449 1.5262 1.367 1.2082 1.4138 1.4385 1.5067 1.517 0.9965 1.442 1.437 1.8357 1.0883 1.0884 1.0884 1.0886 1.0886 1.0895 1.8264 1.0884 1.0896 1.5252 1.0881 1.4436 1.0947 1.5164 1.0137 1.4638 1.0873 1.0914 1.0917 1.0922 1.507 1.3935 1.3909 1.3872 1.0844 1.3906 1.0832 1.3908 1.0826 1.388 1.0826 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 2 21 21 22 4 4 4 11 11 12 4 4 4 15 15 16 23 23 23 25 25 27 20 20 20 22 22 26 9 9 24 9 9 18 18 18 19 19 30 21 21 21 33 33 34 32 32 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 28 21 22 23 22 23 23 11 12 13 12 13 13 15 16 17 16 17 17 25 27 29 27 29 29 22 26 29 26 29 29 24 32 32 19 18 19 30 31 30 31 31 33 34 35 34 35 35 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 123.4945 125.2394 111.2492 116.5944 120.7489 122.6545 115.86 127.3583 116.665 108.6826 107.3107 111.2816 106.3506 109.7538 113.2452 119.2504 115.8822 105.0115 115.1863 106.0106 104.5057 107.4047 113.746 109.6721 109.2625 109.5875 109.6808 109.1924 109.499 109.6037 109.3615 108.7839 111.5148 109.0866 109.1385 108.9197 109.4855 105.2057 111.9677 108.3583 111.3802 110.2061 105.3459 108.4838 110.8054 107.6248 115.0264 109.3022 108.5477 120.4491 108.8734 118.698 101.2544 112.0827 110.9276 108.5956 110.0312 107.2603 107.7687 108.6582 112.6233 108.7189 108.0994 109.1024 109.5815 120.2953 120.709 118.9848 120.6708 119.2878 120.0407 120.5307 119.1145 120.3538 119.9789 119.9636 120.0571 120.0906 119.8554 120.054 119.7437 120.094 120.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 6 6 7 7 2 7 2 6 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 22 22 23 23 2 21 23 2 21 22 25 27 29 23 23 23 25 25 25 27 27 27 20 26 29 20 20 20 22 22 22 26 26 26 9 9 9 24 24 24 21 21 33 33 34 34 32 32 37 37 32 32 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 22 22 22 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 4 4 28 28 5 8 5 8 21 22 23 21 22 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 24 32 24 32 24 32 19 19 19 18 18 18 9 9 9 19 30 31 19 30 31 19 30 31 9 9 9 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 9.291 -171.2312 -169.0817 10.3961 19.0229 -162.4031 10.0361 -168.5079 -7.2726 168.641 173.2604 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 330.25059999999985 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10.072672 6.526520 7.432808 10.943144 10.984228 11.935360 10.782840 10.399812 11.439481 10.418103 9.860571 8.295862 8.465784 8.480013 6.000803 8.069171 8.383102 5.671685 7.864711 9.523959 9.363502 9.489355 7.843686 6.779481 8.406514 5.382410 5.836040 5.845869 3.875499 3.386994 3.389347 2.148458 4.283675 2.146673 4.286901 1.082452 2.475799 2.474103 0.000000 0.3372771 0.1624614 0.1233269 14 -1489.51058402 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.22D-01 9.34D-02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 2.21D-02 3.76D-02. 132 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 7.04D-04 3.68D-03. 132 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 1.13D-05 4.02D-04. 132 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 1.23D-07 2.30D-05. 132 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 8.45D-10 2.13D-06. 118 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 4.40D-12 1.19D-07. 27 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 1.89D-14 7.91D-09. 15 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 3.92D-15 3.69D-09. 15 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 1.18D-14 7.17D-09. 11 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 1.02D-14 7.02D-09. 8 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 1.09D-14 7.03D-09. 7 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 9.64D-15 8.53D-09. 1 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 2.18D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 994 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 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22.72648 22.78681 22.81593 22.82979 22.86806 22.93080 22.95986 23.34324 23.36326 23.64981 32.74245 44.12045 44.18864 44.46189 44.55439 44.59365 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C O O O O C C H H H C H H H C C H N O S H H H H H C H H C H H C C C C H C H C H H H 0.385923 -0.318072 0.396755 0.228084 -0.257783 -0.245576 -0.400050 -0.394247 0.233353 -0.400168 0.165949 0.164806 0.163122 -0.434998 0.174507 0.177289 0.169335 -0.303042 -0.136112 0.160371 -0.376020 -0.369412 -0.092137 0.239931 0.186362 0.168292 0.184904 0.400301 -0.287621 0.165201 0.169529 -0.368657 0.194764 0.189587 0.141425 -0.224510 -0.183693 -0.166773 0.178589 -0.165009 0.169587 -0.175210 0.163570 0.163585 0.163970 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 23 29 32 35 36 37 38 40 42 C C C C O O O O C C C C C N O S C C C C C C C C 0.385923 -0.318072 0.396755 0.228084 -0.257783 -0.245576 0.000251 -0.394247 0.233353 0.093709 0.086133 0.068224 0.192551 -0.136089 -0.369412 -0.092137 0.047109 0.015695 0.141425 -0.045922 -0.014106 -0.003203 -0.001424 -0.011240 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 273.463 30.760 299.586 19.941 -16.272 296.043 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0038 3.7992 2.3083 4.8762 -148.1795 -143.4454 -124.3889 -1.9924 13.8157 -3.2217 -9.5082 -4.7742 14.2824 -1.9924 13.8157 -3.2217 44.4479 -7.0755 -69.2219 -14.8154 15.1079 1.4165 18.0605 54.4111 9.0953 30.5627 -1853.3501 -4135.0959 -5052.4764 -814.4921 166.8398 -708.7307 1050.1414 229.8294 1035.2574 -1023.8703 -1279.7577 -1485.3105 469.3880 64.4907 -358.2598 0 -1489.510584 3.15E-9 5.685E-6 -7.0691116,-3.5494782,10.6185898,-1.4813168,10.2716455,-2.3952778 C01 [X(C17H21N1O5S1)] 0.7883574 1.4947316 0.9081613 0.|0.|0.|0.|0.|0. 0.000001432 0.000000912 0.000000996 -0.000001071 -0.000001899 0.000000229 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Gaussian 16 GINC-C311-113 MDIXON21 Title Card Required ES64L-G16RevC.01 RM062X def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2TZVPFreq 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 0 0 330.25059999999985 AuxInfo=1/0/N:1;2;3;4;9;10;14;18;19;29;32;35;36;37;38;40;42;21;5;6;7;8;22;23;11;12;13;15;16;17;20;24;25;26;27;28;30;31;33;34;39;41;43;44;45/rA:45nC0C0C0C0O0O0O0O0C0C0H0H0H0C0H0H0H0C0C0H0N0O0S0H0H0H0H0H0C0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2797,1.4263,-1.948;.5007,.6375,-1.1377;-.5528,-.117,-1.7859;-.3513,1.4103,-3.6252;-.7546,.1571,-3.1099;1.0059,1.6604,-3.2189;2.3892,2.0138,-1.5868;-1.2212,-1.0026,-1.3076;.7596,.5668,.3647;-.3293,1.2915,-5.127;-1.3362,1.0869,-5.4857;.0226,2.2252,-5.5618;.333,.4793,-5.4208;-1.2498,2.526,-3.1259;-.9223,3.4719,-3.5538;-2.2703,2.3243,-3.4468;-1.2292,2.5994,-2.0391;.589,2.0677,2.759;2.7165,1.1349,1.775;3.5915,.5203,1.9769;.3187,-.6466,1.0069;2.1854,.6446,.5254;-.0219,2.0854,1.0379;.4088,-1.4114,.3477;-.2331,1.8362,3.4337;3.0464,2.166,1.6132;.9178,3.0877,2.9561;2.6058,1.6293,-.6933;1.7496,1.0953,2.9425;1.3868,.0812,3.0915;2.3076,1.3839,3.835;-1.0016,-.716,1.6351;-.995,-.093,2.5316;-1.7983,-.3582,.9791;-1.2753,-2.1446,2.0292;-.6489,-2.6986,3.1439;-2.1343,-2.9373,1.2754;-.8797,-4.0188,3.502;.0211,-2.0847,3.7357;-2.3695,-4.2607,1.6316;-2.6142,-2.5119,.4024;-1.7429,-4.8036,2.7449;-.3907,-4.4361,4.3731;-3.0426,-4.8669,1.0388;-1.9263,-5.8332,3.0241; Title Card Required 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 1 1 1 2 2 3 3 4 4 4 4 7 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 29 29 32 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 28 21 22 23 11 12 13 15 16 17 23 25 27 29 20 22 26 29 24 32 30 31 33 34 35 36 37 38 39 40 41 42 43 42 44 45 1.3731 1.321 1.3063 1.449 1.5262 1.367 1.2082 1.4138 1.4385 1.5067 1.517 0.9965 1.442 1.437 1.8357 1.0883 1.0884 1.0884 1.0886 1.0886 1.0895 1.8264 1.0884 1.0896 1.5252 1.0881 1.4436 1.0947 1.5164 1.0137 1.4638 1.0873 1.0914 1.0917 1.0922 1.507 1.3935 1.3909 1.3872 1.0844 1.3906 1.0832 1.3908 1.0826 1.388 1.0826 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 2 21 21 22 4 4 4 11 11 12 4 4 4 15 15 16 23 23 23 25 25 27 20 20 20 22 22 26 9 9 24 9 9 18 18 18 19 19 30 21 21 21 33 33 34 32 32 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 28 21 22 23 22 23 23 11 12 13 12 13 13 15 16 17 16 17 17 25 27 29 27 29 29 22 26 29 26 29 29 24 32 32 19 18 19 30 31 30 31 31 33 34 35 34 35 35 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 123.4945 125.2394 111.2492 116.5944 120.7489 122.6545 115.86 127.3583 116.665 108.6826 107.3107 111.2816 106.3506 109.7538 113.2452 119.2504 115.8822 105.0115 115.1863 106.0106 104.5057 107.4047 113.746 109.6721 109.2625 109.5875 109.6808 109.1924 109.499 109.6037 109.3615 108.7839 111.5148 109.0866 109.1385 108.9197 109.4855 105.2057 111.9677 108.3583 111.3802 110.2061 105.3459 108.4838 110.8054 107.6248 115.0264 109.3022 108.5477 120.4491 108.8734 118.698 101.2544 112.0827 110.9276 108.5956 110.0312 107.2603 107.7687 108.6582 112.6233 108.7189 108.0994 109.1024 109.5815 120.2953 120.709 118.9848 120.6708 119.2878 120.0407 120.5307 119.1145 120.3538 119.9789 119.9636 120.0571 120.0906 119.8554 120.054 119.7437 120.094 120.1622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 D115 D116 6 6 7 7 2 7 2 6 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 22 22 23 23 2 21 23 2 21 22 25 27 29 23 23 23 25 25 25 27 27 27 20 26 29 20 20 20 22 22 22 26 26 26 9 9 9 24 24 24 21 21 33 33 34 34 32 32 37 37 32 32 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 22 22 22 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 4 4 28 28 5 8 5 8 21 22 23 21 22 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 24 32 24 32 24 32 19 19 19 18 18 18 9 9 9 19 30 31 19 30 31 19 30 31 9 9 9 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 9.291 -171.2312 -169.0817 10.3961 19.0229 -162.4031 10.0361 -168.5079 -7.2726 168.641 173.2604 -10.8259 -154.5188 -35.9101 79.9384 24.9265 143.5353 -100.6162 -23.655 159.979 49.7102 164.3341 -71.2606 -46.3404 -161.589 75.5657 63.0368 -177.3609 -56.9971 179.211 -61.1867 59.177 -60.1679 59.4344 179.7981 -179.0533 -60.0007 60.1457 60.6059 179.6586 -60.195 -58.0659 60.9868 -178.8669 32.2543 -94.1176 -85.5747 148.0535 152.87 26.4981 155.3597 -81.0033 43.0682 -170.3131 63.2419 -57.0439 -109.4414 134.3024 14.5939 40.5308 -82.8982 158.8473 163.4997 40.0706 -78.1839 -76.2017 160.3692 42.1147 141.3945 -103.0023 19.0768 173.5637 -62.5049 54.4585 -67.1064 56.825 173.7884 54.0632 177.9946 -65.042 -70.0698 49.6627 171.3023 163.7085 -76.559 45.0806 75.4631 -103.3221 -42.8849 138.3299 -161.0586 20.1562 -179.0297 1.2526 -0.2237 -179.9414 179.0875 -0.5527 0.2866 -179.3537 0.0562 -179.6993 179.7718 0.0163 -0.1829 179.8157 179.4529 -0.5485 0.0513 -179.8421 179.8066 -0.0868 0.0115 179.9048 -179.987 -0.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00060 0.00127 0.00189 0.00216 0.00324 0.00435 0.00537 0.00637 0.01191 0.01332 0.01419 0.01635 0.01681 0.01775 0.01815 0.02092 0.02396 0.02461 0.02559 0.02611 0.02717 0.02915 0.02986 0.03165 0.03731 0.03862 0.04063 0.04260 0.04299 0.04367 0.04464 0.04548 0.04648 0.04782 0.05240 0.05837 0.06356 0.06511 0.06642 0.07002 0.07829 0.08145 0.08510 0.08603 0.09235 0.09504 0.09863 0.10247 0.10625 0.10728 0.10979 0.11198 0.11682 0.11833 0.12022 0.12178 0.12482 0.12561 0.12600 0.12902 0.13588 0.14199 0.14676 0.15299 0.16272 0.16707 0.16924 0.18091 0.18473 0.18773 0.18908 0.19119 0.19334 0.19654 0.20018 0.20371 0.21349 0.21705 0.22081 0.22632 0.24037 0.24741 0.26241 0.26939 0.27448 0.27885 0.28819 0.29328 0.30247 0.30782 0.31056 0.31698 0.32431 0.33148 0.33513 0.33789 0.34082 0.34274 0.34590 0.34833 0.34893 0.34969 0.35102 0.35158 0.35433 0.35449 0.35542 0.35667 0.35926 0.36217 0.36352 0.36407 0.36582 0.36687 0.37742 0.38438 0.41195 0.42304 0.42654 0.44924 0.45437 0.47977 0.48016 0.48150 0.52234 0.54834 0.63309 0.86137 0.90507 Angle between quadratic step and forces= 73.83 degrees. 1 2 0.00037239 0.00000006 0.00000003 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 R47 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 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 2.59483 2.49634 2.46862 2.73818 2.88419 2.58331 2.28318 2.67163 2.71843 2.84718 2.86672 1.88312 2.72492 2.71545 3.46902 2.05652 2.05675 2.05678 2.05717 2.05723 2.05893 3.45134 2.05680 2.05905 2.88223 2.05629 2.72801 2.06864 2.86561 1.91562 2.76614 2.05472 2.06239 2.06310 2.06405 2.84788 2.63333 2.62841 2.62151 2.04930 2.62776 2.04687 2.62828 2.04573 2.62302 2.04582 2.04554 2.15539 2.18584 1.94167 2.03496 2.10747 2.14072 2.02214 2.22282 2.03619 1.89687 1.87292 1.94223 1.85617 1.91557 1.97650 2.08131 2.02253 1.83280 2.01038 1.85023 1.82397 1.87457 1.98524 1.91414 1.90699 1.91266 1.91429 1.90577 1.91112 1.91294 1.90872 1.89864 1.94630 1.90392 1.90483 1.90101 1.91088 1.83619 1.95421 1.89121 1.94395 1.92346 1.83863 1.89340 1.93392 1.87841 2.00759 1.90768 1.89451 2.10223 1.90020 2.07167 1.76722 1.95621 1.93605 1.89535 1.92041 1.87204 1.88092 1.89644 1.96565 1.89750 1.88669 1.90420 1.91256 2.09955 2.10677 2.07668 2.10610 2.08197 2.09511 2.10366 2.07894 2.10057 2.09403 2.09376 2.09539 2.09598 2.09187 2.09534 2.08992 2.09604 2.09723 0.16216 -2.98855 -2.95103 0.18145 0.33201 -2.83447 0.17516 -2.94102 -0.12693 2.94334 3.02396 -0.18895 -2.69686 -0.62675 1.39519 0.43505 2.50516 -1.75608 -0.41286 2.79216 0.86761 2.86817 -1.24373 -0.80879 -2.82026 1.31887 1.10020 -3.09553 -0.99479 3.12782 -1.06791 1.03283 -1.05013 1.03733 3.13807 -3.12507 -1.04721 1.04974 1.05777 3.13563 -1.05060 -1.01344 1.06442 -3.12182 0.56294 -1.64266 -1.49356 2.58402 2.66808 0.46248 2.71154 -1.41377 0.75168 -2.97252 1.10378 -0.99560 -1.91011 2.34402 0.25471 0.70740 -1.44685 2.77241 2.85361 0.69936 -1.36457 -1.32997 2.79897 0.73504 2.46780 -1.79773 0.33295 3.02926 -1.09092 0.95048 -1.17123 0.99178 3.03318 0.94358 3.10659 -1.13520 -1.22295 0.86678 2.98979 2.85725 -1.33621 0.78681 1.31708 -1.80331 -0.74848 2.41431 -2.81100 0.35179 -3.12466 0.02186 -0.00390 -3.14057 3.12567 -0.00965 0.00500 -3.13031 0.00098 -3.13634 3.13761 0.00028 -0.00319 3.13838 3.13204 -0.00957 0.00089 -3.13884 3.13822 -0.00152 0.00020 3.13993 -3.14137 -0.00164 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 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 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 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-0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00005 0.00007 -0.00005 0.00007 0.00013 0.00012 -0.00014 -0.00013 -0.00002 -0.00000 -0.00015 -0.00013 0.00025 0.00025 0.00023 0.00038 0.00038 0.00035 0.00003 0.00001 0.00004 0.00002 0.00004 -0.00013 -0.00015 -0.00012 0.00004 0.00003 -0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00011 -0.00013 -0.00013 -0.00015 -0.00010 -0.00012 -0.00007 -0.00007 -0.00007 -0.00009 -0.00010 -0.00008 0.00018 0.00019 0.00017 -0.00013 -0.00014 -0.00011 -0.00014 -0.00015 -0.00012 -0.00014 -0.00015 -0.00013 0.00014 0.00015 0.00013 -0.00005 -0.00006 -0.00005 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00022 -0.00021 -0.00024 -0.00024 -0.00023 -0.00026 0.00018 0.00025 0.00016 0.00023 0.00013 0.00021 0.00014 0.00013 0.00007 0.00005 -0.00014 -0.00005 -0.00007 0.00002 -0.00001 -0.00006 0.00001 -0.00004 0.00000 0.00014 -0.00009 0.00005 -0.00006 -0.00014 -0.00001 -0.00009 0.00006 0.00014 -0.00008 0.00000 2.59483 2.49634 2.46859 2.73818 2.88417 2.58331 2.28316 2.67164 2.71842 2.84717 2.86672 1.88319 2.72491 2.71550 3.46900 2.05651 2.05675 2.05677 2.05718 2.05723 2.05893 3.45134 2.05680 2.05905 2.88224 2.05623 2.72803 2.06859 2.86560 1.91562 2.76615 2.05474 2.06240 2.06307 2.06402 2.84790 2.63334 2.62845 2.62153 2.04928 2.62776 2.04688 2.62828 2.04574 2.62303 2.04579 2.04549 2.15537 2.18585 1.94167 2.03496 2.10749 2.14070 2.02214 2.22282 2.03619 1.89685 1.87297 1.94223 1.85613 1.91558 1.97649 2.08129 2.02251 1.83276 2.01038 1.85026 1.82397 1.87455 1.98526 1.91411 1.90702 1.91263 1.91429 1.90577 1.91114 1.91293 1.90872 1.89864 1.94631 1.90392 1.90482 1.90100 1.91088 1.83618 1.95420 1.89120 1.94395 1.92348 1.83865 1.89340 1.93392 1.87841 2.00759 1.90766 1.89452 2.10224 1.90021 2.07167 1.76723 1.95622 1.93602 1.89535 1.92043 1.87206 1.88091 1.89646 1.96562 1.89749 1.88670 1.90421 1.91256 2.09961 2.10672 2.07666 2.10611 2.08198 2.09509 2.10367 2.07893 2.10057 2.09403 2.09376 2.09539 2.09597 2.09185 2.09537 2.08993 2.09606 2.09719 0.16210 -2.98848 -2.95108 0.18152 0.33214 -2.83434 0.17502 -2.94115 -0.12696 2.94334 3.02382 -0.18908 -2.69661 -0.62650 1.39541 0.43543 2.50554 -1.75573 -0.41283 2.79217 0.86765 2.86819 -1.24369 -0.80892 -2.82041 1.31875 1.10024 -3.09550 -0.99479 3.12784 -1.06789 1.03282 -1.05012 1.03733 3.13804 -3.12511 -1.04724 1.04971 1.05775 3.13561 -1.05062 -1.01343 1.06444 -3.12180 0.56283 -1.64279 -1.49369 2.58387 2.66799 0.46236 2.71147 -1.41384 0.75161 -2.97262 1.10368 -0.99568 -1.90994 2.34421 0.25488 0.70726 -1.44699 2.77229 2.85347 0.69921 -1.36469 -1.33011 2.79882 0.73492 2.46794 -1.79758 0.33308 3.02921 -1.09098 0.95043 -1.17125 0.99174 3.03315 0.94354 3.10654 -1.13524 -1.22317 0.86657 2.98955 2.85702 -1.33643 0.78655 1.31726 -1.80306 -0.74833 2.41454 -2.81087 0.35200 -3.12452 0.02199 -0.00384 -3.14052 3.12553 -0.00969 0.00494 -3.13029 0.00097 -3.13640 3.13762 0.00024 -0.00319 3.13852 3.13196 -0.00953 0.00084 -3.13898 3.13821 -0.00160 0.00026 3.14007 -3.14144 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001615 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.139215e-08 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 1 1 1 2 2 3 3 4 4 4 4 7 9 9 9 10 10 10 14 14 14 18 18 18 18 19 19 19 19 21 21 29 29 32 32 32 35 35 36 36 37 37 38 38 40 40 42 2 6 7 3 9 5 8 5 6 10 14 28 21 22 23 11 12 13 15 16 17 23 25 27 29 20 22 26 29 24 32 30 31 33 34 35 36 37 38 39 40 41 42 43 42 44 45 1.3731 1.321 1.3063 1.449 1.5262 1.367 1.2082 1.4138 1.4385 1.5067 1.517 0.9965 1.442 1.437 1.8357 1.0883 1.0884 1.0884 1.0886 1.0886 1.0895 1.8264 1.0884 1.0896 1.5252 1.0881 1.4436 1.0947 1.5164 1.0137 1.4638 1.0873 1.0914 1.0917 1.0922 1.507 1.3935 1.3909 1.3872 1.0844 1.3906 1.0832 1.3908 1.0826 1.388 1.0826 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 5 5 5 5 6 6 10 3 1 1 2 2 2 21 21 22 4 4 4 11 11 12 4 4 4 15 15 16 23 23 23 25 25 27 20 20 20 22 22 26 9 9 24 9 9 18 18 18 19 19 30 21 21 21 33 33 34 32 32 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 23 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 6 7 7 3 9 9 5 8 8 6 10 14 10 14 14 4 4 28 21 22 23 22 23 23 11 12 13 12 13 13 15 16 17 16 17 17 25 27 29 27 29 29 22 26 29 26 29 29 24 32 32 19 18 19 30 31 30 31 31 33 34 35 34 35 35 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 123.4945 125.2394 111.2492 116.5944 120.7489 122.6545 115.86 127.3583 116.665 108.6826 107.3107 111.2816 106.3506 109.7538 113.2452 119.2504 115.8822 105.0115 115.1863 106.0106 104.5057 107.4047 113.746 109.6721 109.2625 109.5875 109.6808 109.1924 109.499 109.6037 109.3615 108.7839 111.5148 109.0866 109.1385 108.9197 109.4855 105.2057 111.9677 108.3583 111.3802 110.2061 105.3459 108.4838 110.8054 107.6248 115.0264 109.3022 108.5477 120.4491 108.8734 118.698 101.2544 112.0827 110.9276 108.5956 110.0312 107.2603 107.7687 108.6582 112.6233 108.7189 108.0994 109.1024 109.5815 120.2953 120.709 118.9848 120.6708 119.2878 120.0407 120.5307 119.1145 120.3538 119.9789 119.9636 120.0571 120.0906 119.8554 120.054 119.7437 120.094 120.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 6 6 7 7 2 7 2 6 1 1 9 9 1 1 1 3 3 3 2 8 6 10 14 5 10 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 10 10 10 2 2 22 22 23 23 2 21 23 2 21 22 25 27 29 23 23 23 25 25 25 27 27 27 20 26 29 20 20 20 22 22 22 26 26 26 9 9 9 24 24 24 21 21 33 33 34 34 32 32 37 37 32 32 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 32 32 32 32 32 32 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 2 2 2 2 6 6 7 7 3 3 3 3 9 9 9 9 9 9 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 22 22 22 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 3 9 3 9 4 4 28 28 5 8 5 8 21 22 23 21 22 23 4 4 3 3 3 1 1 1 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 24 32 24 32 24 32 19 19 19 18 18 18 9 9 9 19 30 31 19 30 31 19 30 31 9 9 9 18 30 31 18 30 31 18 30 31 33 34 35 33 34 35 36 37 36 37 36 37 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 9.291 -171.2312 -169.0817 10.3961 19.0229 -162.4031 10.0361 -168.5079 -7.2726 168.641 173.2604 -10.8259 -154.5188 -35.9101 79.9384 24.9265 143.5353 -100.6162 -23.655 159.979 49.7102 164.3341 -71.2606 -46.3404 -161.589 75.5657 63.0368 -177.3609 -56.9971 179.211 -61.1867 59.177 -60.1679 59.4344 179.7981 -179.0533 -60.0007 60.1457 60.6059 179.6586 -60.195 -58.0659 60.9868 -178.8669 32.2543 -94.1176 -85.5747 148.0535 152.87 26.4981 155.3597 -81.0033 43.0682 -170.3131 63.2419 -57.0439 -109.4414 134.3024 14.5939 40.5308 -82.8982 158.8473 163.4997 40.0706 -78.1839 -76.2017 160.3692 42.1147 141.3945 -103.0023 19.0768 173.5637 -62.5049 54.4585 -67.1064 56.825 173.7884 54.0632 177.9946 -65.042 -70.0698 49.6627 171.3023 163.7085 -76.559 45.0806 75.4631 -103.3221 -42.8849 138.3299 -161.0586 20.1562 -179.0297 1.2526 -0.2237 -179.9414 179.0875 -0.5527 0.2866 -179.3537 0.0562 -179.6993 179.7718 0.0163 -0.1829 179.8157 179.4529 -0.5485 0.0513 -179.8421 179.8066 -0.0868 0.0115 179.9048 -179.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 45 45 45 1.00e+00 60 F 0.000000 1.373126 0.000000 2.401339 1.448981 0.000000 2.339548 2.740526 2.399211 0.000000 2.664520 2.386685 1.367031 1.413767 0.000000 1.321006 2.373303 2.764419 1.438531 2.317549 0.000000 1.306335 2.379488 3.638072 3.468359 3.956133 2.168508 0.000000 3.544609 2.384095 1.208205 3.456906 2.193392 3.962856 4.712891 0.000000 2.521490 1.526249 2.610653 4.226693 3.812340 3.754859 2.925356 3.030377 0.000000 3.565612 4.126859 3.632711 1.506663 2.352953 2.357902 4.521676 4.543814 5.645366 0.000000 4.412925 4.741420 3.968797 2.129831 2.616703 3.309462 5.471704 4.672896 6.236215 1.088264 0.000000 3.908748 4.724548 4.480387 2.134036 3.300385 2.602876 4.631036 5.483021 6.198136 1.088385 1.774163 0.000000 3.722071 4.289297 3.788497 2.135224 2.574314 2.587677 4.613314 4.640077 5.801939 1.088399 1.777542 1.778788 0.000000 2.999208 3.253184 3.044112 1.517001 2.420097 2.417804 3.984148 3.969625 4.478863 2.524962 2.765281 2.764559 3.458378 0.000000 3.407708 3.986998 4.017739 2.140407 3.348567 2.666800 4.118482 5.015570 5.159778 2.753288 3.096980 2.545406 3.743909 1.088610 0.000000 3.956754 3.981937 3.415918 2.133068 2.666005 3.350530 5.026661 4.092137 5.176581 2.767124 2.561344 3.120905 3.752021 1.088641 1.773488 0.000000 2.771188 2.766607 2.810825 2.168112 2.708679 2.696204 3.693313 3.675571 3.723560 3.472167 3.765421 3.757224 4.286224 1.089538 1.774792 1.772403 0.000000 4.800436 4.151832 5.170426 6.486454 6.316630 6.006248 4.704184 5.407462 2.830932 7.977144 8.523092 8.341522 8.336549 6.182481 6.641351 6.837666 5.158464 0.000000 4.001221 3.693370 4.993600 6.216840 6.071837 5.304861 3.490143 5.438413 2.478113 7.545824 8.315320 7.891420 7.608610 6.456421 6.862901 7.317828 5.679845 2.522856 0.000000 4.644294 4.389477 5.633889 6.908014 6.700484 5.914503 4.046648 6.022385 3.259006 8.150643 8.960669 8.513235 8.083677 7.314298 7.724980 8.187305 6.609824 3.467188 1.088140 0.000000 3.735251 2.506362 2.973256 5.112382 4.329728 4.863344 4.253465 2.802678 1.441965 6.465416 6.920857 7.175162 6.525663 5.441123 6.269200 5.946900 4.712851 3.241965 3.084307 3.607483 0.000000 2.747496 2.367297 3.663355 4.924242 4.700726 4.054963 2.525336 4.204493 1.436957 6.220280 6.980720 6.650532 6.230265 5.354604 5.855904 6.201068 4.696517 3.092390 1.443601 2.024713 2.320276 0.000000 3.323275 2.665122 3.620330 4.723210 4.632461 4.399695 3.564733 4.059010 1.835724 6.223416 6.729164 6.601314 6.664881 4.363381 4.880276 5.022484 3.345068 1.826369 2.990918 4.048188 2.753359 2.685279 0.000000 3.752503 2.532429 2.674437 4.931906 3.971019 4.744787 4.404100 2.358793 2.009175 6.150050 6.581443 6.949526 6.070981 5.506333 6.390652 5.960858 4.946363 4.236862 3.721032 4.063943 1.013702 2.723057 3.590209 0.000000 5.605251 4.782567 5.582246 7.072676 6.775662 6.769242 5.666819 5.613764 3.466251 8.578517 9.018477 9.007483 8.975718 6.673632 7.209412 7.192334 5.614741 1.088413 3.455899 4.299023 3.515350 3.965755 2.417939 4.525683 0.000000 4.043495 4.047715 5.451654 6.289306 6.386777 5.269554 3.270245 6.064899 3.057035 7.588815 8.412212 7.786319 7.725568 6.406660 6.644848 7.341379 5.639797 2.713222 1.094675 1.771340 3.964677 2.058946 3.122780 4.621274 3.765419 0.000000 5.190449 4.789174 5.909257 6.909185 6.941264 6.338384 4.894444 6.283639 3.618633 8.373615 8.963618 8.608076 8.793044 6.481054 6.775862 7.193299 5.458846 1.089604 2.905817 3.833916 4.254738 3.672012 2.359399 5.225335 1.766048 2.680288 0.000000 1.836813 2.369067 3.771013 4.169921 4.393177 2.989896 0.996505 4.685091 2.378433 5.327946 6.229033 5.543499 5.370068 4.646209 4.901626 5.642846 4.178502 4.022241 2.519781 3.054696 3.647120 1.622207 3.179636 3.893125 5.013429 2.408727 4.277200 0.000000 4.924147 4.291587 5.397162 6.902726 6.616904 6.231814 4.665511 5.593770 2.811476 8.335329 8.975358 8.751132 8.504815 6.918722 7.415514 7.648131 5.995971 1.525211 1.516417 2.157723 2.971246 2.497126 2.783162 3.848960 2.172850 2.143654 2.159056 3.773261 0.000000 5.216955 4.356686 5.252667 7.064044 6.561138 6.516096 5.159979 5.227598 2.839760 8.482518 9.055042 9.018661 8.586511 7.182194 7.809522 7.820180 6.285462 2.166385 2.147397 2.509186 2.452706 2.745897 3.196607 3.273001 2.412691 3.047305 3.045825 4.266973 1.087312 0.000000 5.873741 5.343186 6.483014 7.919867 7.688546 7.178313 5.458819 6.677833 3.886703 9.342329 10.012011 9.707123 9.507225 7.900193 8.329869 8.652532 6.963527 2.139855 2.114880 2.418013 4.009533 3.393366 3.707047 4.855929 2.611669 2.468624 2.367901 4.544736 1.091372 1.760005 0.000000 4.757352 3.431867 3.501956 5.710931 4.830986 5.765270 5.415685 2.964756 2.522145 7.085760 7.353098 7.841834 7.279843 5.765324 6.668538 6.056328 4.954101 3.397365 4.155661 4.768890 1.463778 3.638643 3.027273 2.032294 3.215407 4.969185 4.460572 4.892384 3.543927 2.908782 4.494409 0.000000 5.248803 4.029317 4.340240 6.370329 5.652214 6.336145 5.731747 3.951986 2.865221 7.811207 8.110875 8.480156 8.082888 6.239544 7.053141 6.573597 5.309935 2.688785 3.981907 4.660525 2.087358 3.832009 2.814947 2.911760 2.261838 4.720171 3.735737 5.131557 3.018942 2.452919 3.845410 1.091743 0.000000 4.607248 3.279969 3.042212 5.140171 4.251483 5.437041 5.453919 2.444895 2.788518 6.493403 6.640469 7.264493 6.797310 5.046839 5.998700 5.196913 4.263891 3.840823 4.821401 5.551353 2.136746 4.132954 3.021638 2.525712 3.645487 5.499510 4.812388 5.113068 4.307570 3.847047 5.296118 1.092248 1.767998 0.000000 5.924294 4.574272 4.380443 6.742647 5.655032 6.871961 6.617822 3.527213 3.776619 7.994550 8.180469 8.854499 8.060675 6.956287 7.927140 7.137814 6.249687 4.663856 5.172381 5.548902 2.414474 4.692254 4.521802 2.490179 4.347989 6.118102 5.748480 6.059460 4.525604 3.628934 5.343012 1.507031 2.130707 2.137169 0.000000 6.830912 5.548310 5.565696 7.924149 6.875772 7.888204 7.335898 4.797868 4.513368 9.188614 9.448402 10.024115 9.187905 8.183375 9.110937 8.443737 7.434310 4.939474 5.281561 5.450180 3.116628 5.105545 5.264538 3.254845 4.563023 6.297829 5.997566 6.636838 4.493023 3.445883 5.087732 2.516298 2.698859 3.388959 1.393501 0.000000 6.409887 5.054307 4.452712 6.789436 5.541618 7.155253 7.291578 3.353880 4.634947 7.882325 7.908431 8.834574 7.912020 7.071126 8.115878 7.071238 6.516126 5.887913 6.353135 6.725521 3.366978 5.661477 5.454026 3.107451 5.573023 7.279941 6.959886 6.870094 5.841766 4.980737 6.704817 2.519250 3.311498 2.617725 1.390896 2.398930 0.000000 8.000928 6.716745 6.579784 8.975078 7.821247 8.998850 8.542449 5.687415 5.792919 10.147057 10.346810 11.043283 10.065860 9.322063 10.290659 9.510855 8.638699 6.305145 6.517296 6.551451 4.362715 6.324745 6.638485 4.290504 5.890966 7.565300 7.350571 7.851776 5.777588 4.702719 6.281594 3.795932 4.045593 4.539743 2.416296 1.387244 2.775241 0.000000 6.798183 5.602766 5.889795 8.156989 7.244990 7.960001 7.122765 5.305559 4.351934 9.490471 9.845590 10.247830 9.513854 8.363925 9.214291 8.733800 7.540054 4.303395 4.634090 4.756822 3.098826 4.737002 4.966901 3.475905 3.940734 5.632585 5.307117 6.331692 3.705327 2.640323 4.155586 2.707774 2.539543 3.726929 2.143917 1.084443 3.380244 2.146322 0.000000 7.646719 6.316669 5.670101 7.991727 6.678842 8.365380 8.507185 4.535720 5.890765 8.981548 8.962198 9.976641 8.916751 8.363413 9.422096 8.316444 7.863554 7.076178 7.416180 7.649266 4.547327 6.784738 6.792423 4.181592 6.706945 8.404446 8.158348 8.053002 6.882761 5.923931 7.654478 3.799489 4.479806 3.997709 2.415219 2.772642 1.390552 2.403455 3.857079 0.000000 6.016314 4.689719 3.843611 6.060197 4.787257 6.605010 7.033632 2.672537 4.567481 7.089479 7.018156 8.060002 7.179370 6.300047 7.370179 6.190642 5.831329 6.065153 6.602903 7.084041 3.527924 5.745788 5.315905 3.217478 5.810602 7.442463 7.095798 6.752626 6.205345 5.473802 7.154212 2.710161 3.606374 2.374160 2.138663 3.378278 1.083159 3.858359 4.270580 2.151544 0.000000 8.364836 7.050841 6.626335 9.007039 7.737153 9.214380 9.072685 5.580502 6.385046 10.055572 10.129444 11.023631 9.944701 9.403803 10.432173 9.456353 8.829184 7.256221 7.489448 7.575626 4.954894 7.073915 7.303024 4.677921 6.843997 8.531903 8.330411 8.492000 6.858127 5.811747 7.475263 4.299962 4.774332 4.783578 2.793051 2.405622 2.407430 1.390825 3.389070 1.388041 3.390874 0.000000 8.781447 7.543585 7.524248 9.907293 8.787789 9.836435 9.211323 6.689439 6.513019 11.093278 11.339899 11.968486 10.982070 10.268562 11.209591 10.506555 9.556020 6.772369 6.887686 6.794579 5.118046 6.874196 7.334166 5.098188 6.344213 7.938438 7.767077 8.451996 6.101175 5.020788 6.437599 4.659319 4.755907 5.489068 3.395193 2.143940 3.857786 1.082554 2.470813 3.385552 4.940899 2.148152 0.000000 8.198046 6.898668 6.061322 8.270416 6.905609 8.781995 9.151061 4.874020 6.666078 9.127159 8.996061 10.161716 9.039009 8.672602 9.753129 8.510689 8.276972 8.014789 8.350468 8.597326 5.395398 7.613949 7.580241 4.932560 7.652464 9.320289 9.090443 8.780963 7.882756 6.951041 8.689974 4.663865 5.404760 4.677698 3.393449 3.855238 2.145809 3.386022 4.939671 1.082602 2.476868 2.145654 4.281995 0.000000 9.364860 8.067341 7.595901 9.958033 8.653489 10.184611 10.072672 6.526520 7.432808 10.943144 10.984228 11.935360 10.782840 10.399812 11.439481 10.418103 9.860571 8.295862 8.465784 8.480013 6.000803 8.069171 8.383102 5.671685 7.864711 9.523959 9.363502 9.489355 7.843686 6.779481 8.406514 5.382410 5.836040 5.845869 3.875499 3.386994 3.389347 2.148458 4.283675 2.146673 4.286901 1.082452 2.475799 2.474103 0.000000 0.3372771 0.1624614 0.1233269 1 -1489.51058402 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 7.28D-14 1.00D-09 XBig12= 1.35D+02 3.13D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.28D-14 1.00D-09 XBig12= 1.27D+01 3.28D-01. 135 vectors produced by pass 2 Test12= 7.28D-14 1.00D-09 XBig12= 2.83D-01 4.75D-02. 135 vectors produced by pass 3 Test12= 7.28D-14 1.00D-09 XBig12= 3.22D-03 4.56D-03. 135 vectors produced by pass 4 Test12= 7.28D-14 1.00D-09 XBig12= 2.87D-05 5.40D-04. 135 vectors produced by pass 5 Test12= 7.28D-14 1.00D-09 XBig12= 2.53D-07 4.18D-05. 118 vectors produced by pass 6 Test12= 7.28D-14 1.00D-09 XBig12= 1.49D-09 2.64D-06. 22 vectors produced by pass 7 Test12= 7.28D-14 1.00D-09 XBig12= 6.52D-12 1.70D-07. 3 vectors produced by pass 8 Test12= 7.28D-14 1.00D-09 XBig12= 3.72D-14 1.13D-08. 3 vectors produced by pass 9 Test12= 7.28D-14 1.00D-09 XBig12= 1.20D-14 7.70D-09. 3 vectors produced by pass 10 Test12= 7.28D-14 1.00D-09 XBig12= 5.84D-14 2.32D-08. 3 vectors produced by pass 11 Test12= 7.28D-14 1.00D-09 XBig12= 1.70D-14 9.88D-09. 3 vectors produced by pass 12 Test12= 7.28D-14 1.00D-09 XBig12= 1.51D-14 8.87D-09. 3 vectors produced by pass 13 Test12= 7.28D-14 1.00D-09 XBig12= 9.33D-15 6.00D-09. 3 vectors produced by pass 14 Test12= 7.28D-14 1.00D-09 XBig12= 1.06D-14 8.55D-09. 2 vectors produced by pass 15 Test12= 7.28D-14 1.00D-09 XBig12= 3.35D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.32D-15 Solved reduced A of dimension 973 with 138 vectors. Isotropic polarizability for W= 0.000000 312.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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22.78681 22.81593 22.82979 22.86806 22.93080 22.95986 23.34324 23.36326 23.64981 32.74245 44.12045 44.18864 44.46189 44.55439 44.59365 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C C O O O O C C H H H C H H H C C H N O S H H H H H C H H C H H C C C C H C H C H H H 0.385923 -0.318072 0.396755 0.228085 -0.257783 -0.245577 -0.400050 -0.394247 0.233354 -0.400168 0.165949 0.164806 0.163122 -0.434998 0.174507 0.177289 0.169335 -0.303042 -0.136112 0.160371 -0.376020 -0.369412 -0.092137 0.239931 0.186362 0.168292 0.184904 0.400301 -0.287621 0.165201 0.169529 -0.368657 0.194764 0.189587 0.141425 -0.224510 -0.183693 -0.166773 0.178589 -0.165009 0.169587 -0.175210 0.163570 0.163585 0.163970 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 14 18 19 21 22 23 29 32 35 36 37 38 40 42 C C C C O O O O C C C C C N O S C C C C C C C C 0.385923 -0.318072 0.396755 0.228085 -0.257783 -0.245577 0.000251 -0.394247 0.233354 0.093709 0.086133 0.068224 0.192551 -0.136089 -0.369412 -0.092137 0.047109 0.015695 0.141425 -0.045922 -0.014106 -0.003203 -0.001424 -0.011240 0.00000 283.365 38.559 323.769 26.600 -25.387 331.334 273.463 30.760 299.586 19.941 -16.272 296.043 -0.0017 -0.0017 -0.0015 1.9137 5.2740 6.7252 15.3247 23.9419 39.7726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 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