Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-wB97x-D/def2-SVP ES64L-G16RevA.03 31-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt freq wB97xd/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:1.0125,2.1021,0;1.8562,1.138,.8735;2.5435,1.3063,1.9142;.9691,3.5725,.4558;1.919,4.4779,-.018;-.0198,3.9991,1.3421;1.8803,5.8095,.3951;2.6989,4.1411,-.7161;-.0592,5.3313,1.7547;-.7686,3.2857,1.7155;.8907,6.2364,1.2814;2.6293,6.523,.0222;-.8393,5.6675,2.4532;.8603,7.2864,1.6069;1.5536,-.1069,0;.0119,-.1069,0;-.3547,1.3896,.0002;2.0093,.3823,-1.3891;1.6425,1.8788,-1.3892;-1.2115,1.7801,.0001;1.7715,2.5108,-2.0752;-.8219,-1.1752,-.0002;-2.2036,-.9817,-.0002;-.2989,-2.4683,-.0004;-3.0619,-2.081,.0002;-2.6157,.0379,.0008;-1.1573,-3.568,-.001;.7901,-2.621,-.0005;-2.5387,-3.3746,-.0005;-4.151,-1.9285,.0008;-.7446,-4.5874,-.0016;-3.2156,-4.2412,-.0003;2.5949,-.3384,-2.3761;2.9419,.2785,-3.5783;2.8507,-1.6969,-2.1899;3.544,-.4632,-4.5945;2.7393,1.3493,-3.7251;3.454,-2.4387,-3.2059;2.5774,-2.1832,-1.2423;3.8005,-1.8221,-4.4081;3.8171,.0228,-5.5424;3.656,-3.5097,-3.0587;4.2754,-2.4067,-5.2095; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/C/4plus2_product/4plus2_product.log nprocshared=44 mem=120GB chk=0.chk # opt freq wB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm 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=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/18=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 SMD(DCE)-wB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 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 9 10 11 12 11 13 14 16 18 17 22 20 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 1.5506 1.54 1.5417 1.5416 1.2584 1.5506 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 1.5417 1.5416 1.5407 1.3552 0.9416 1.5408 1.3552 0.9416 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 4 4 17 1 1 3 1 1 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 2 2 16 15 15 17 1 1 16 15 15 19 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 36 36 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 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 4 17 19 17 19 19 3 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 18 18 17 22 22 16 20 20 19 33 33 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 38 43 43 116.2461 101.2515 101.2561 114.5989 114.6129 107.1935 132.8336 94.3374 132.8285 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 101.2544 101.252 107.1925 103.7638 127.9711 128.2651 103.7629 127.9718 128.2653 103.7662 127.9658 128.268 103.7606 127.971 128.2685 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 17 17 19 19 2 2 17 17 19 19 2 2 4 4 19 19 2 2 4 4 17 17 1 1 3 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 18 18 2 2 16 16 15 15 22 22 15 15 17 17 15 15 33 33 15 15 19 19 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 41 41 35 35 42 42 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 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 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 38 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 22 22 22 22 19 19 19 19 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 3 15 3 15 3 15 5 6 5 6 5 6 16 20 16 20 16 20 18 21 18 21 18 21 16 18 16 18 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 17 22 17 22 19 33 19 33 1 20 1 20 23 24 23 24 1 21 1 21 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 38 43 38 43 36 43 36 43 -0.2388 179.9933 -125.0795 55.1526 124.6229 -55.145 90.2384 -89.7668 -152.0521 27.9426 -27.4884 152.5063 -35.0663 144.9537 -161.0091 19.0109 70.5912 -109.3888 35.0487 -144.9714 161.0028 -19.0173 -70.6056 109.3743 -55.1459 55.1503 125.0861 -124.6176 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 35.049 -144.9522 -70.6049 109.3939 -35.0651 144.9361 70.5905 -109.4083 0.0106 179.9905 -179.9881 -0.0082 -179.9966 -0.0019 0.0018 179.9966 0.0101 -179.9698 -179.9911 0.029 -179.9981 -0.0034 0.0034 179.9981 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 43 1.00e+00 60 F Berny optimization. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00371 0.00688 0.00939 0.01046 0.01163 0.01248 0.01405 0.02102 0.02131 0.02149 0.02151 0.02152 0.02153 0.02153 0.02154 0.02154 0.02154 0.02154 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02159 0.02162 0.02164 0.02191 0.02218 0.02312 0.02357 0.02661 0.02939 0.03060 0.04078 0.06264 0.08736 0.09659 0.13858 0.14393 0.15318 0.15887 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16010 0.16034 0.16058 0.16142 0.19113 0.19461 0.21848 0.21999 0.22000 0.22001 0.22002 0.22012 0.22669 0.23428 0.23495 0.23910 0.24312 0.24881 0.25039 0.25082 0.25356 0.26125 0.26708 0.27025 0.28144 0.28467 0.31635 0.32750 0.33623 0.33708 0.33709 0.33711 0.33716 0.33717 0.33718 0.33718 0.33718 0.33721 0.33726 0.33728 0.33771 0.34114 0.34706 0.36965 0.42061 0.42093 0.42113 0.42128 0.42394 0.42717 0.43258 0.45655 0.46380 0.46412 0.46432 0.46443 0.46457 0.46474 0.46481 0.46496 0.46502 0.46634 0.46795 0.49576 0.54056 0.59627 0.96040 -1.65867579e-06 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 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 2.92429 2.83810 2.88755 2.88687 2.23383 2.81966 2.64589 2.64682 2.63494 2.06377 2.63425 2.06443 2.63528 2.06449 2.63570 2.06444 2.06443 2.76429 2.76365 2.54596 2.77523 2.05812 2.54618 2.77532 2.05787 2.65415 2.64886 2.62938 2.06434 2.63404 2.06146 2.63974 2.06442 2.63498 2.06448 2.06448 2.65410 2.64879 2.62939 2.06428 2.63398 2.06145 2.63980 2.06441 2.63500 2.06446 2.06450 2.04896 1.63237 1.63352 2.08339 2.09097 1.87556 2.35078 1.70481 2.22759 2.10947 2.10166 2.07067 2.10633 2.09522 2.08161 2.10691 2.09360 2.08265 2.09837 2.08780 2.09701 2.09780 2.08842 2.09696 2.08621 2.09837 2.09860 1.69141 1.69234 1.88168 1.90417 2.09302 2.28593 1.87740 2.17342 2.23198 1.90490 2.09160 2.28663 1.87674 2.17674 2.22946 2.10451 2.10262 2.07605 2.10201 2.09390 2.08722 2.10220 2.07939 2.10158 2.09878 2.08852 2.09587 2.09878 2.08805 2.09636 2.08856 2.09652 2.09810 2.10567 2.10136 2.07616 2.10181 2.09402 2.08730 2.10235 2.07835 2.10247 2.09884 2.08845 2.09588 2.09853 2.08820 2.09646 2.08868 2.09647 2.09803 -0.00289 3.13713 -2.19907 0.94096 2.20327 -0.93989 1.57775 -1.50649 -2.75433 0.44462 -0.38093 2.81801 -0.60458 2.50904 -2.77425 0.33937 1.05155 -2.11801 0.60481 -2.51456 2.77885 -0.34052 -1.05048 2.11333 -0.95211 0.94994 2.18807 -2.19305 -3.09798 0.03646 -0.01274 3.12170 3.09766 -0.03625 0.01216 -3.12175 0.00409 -3.13900 -3.13040 0.00969 -0.00292 3.14025 3.13103 -0.00898 0.00536 -3.13980 -3.13472 0.00330 -0.00594 3.13923 3.13407 -0.00395 0.58993 -2.54036 -1.14887 2.00402 -0.58807 2.54359 1.15007 -2.00146 0.02774 -3.08465 -3.12682 0.04397 -2.94619 0.19737 0.20954 -2.93008 -0.02907 3.08943 3.12395 -0.04075 2.95020 -0.19224 -0.20383 2.93692 -3.13524 0.01778 0.00441 -3.12576 3.13487 0.00002 -0.00479 -3.13963 -0.00165 -3.13747 3.12857 -0.00726 0.00241 -3.13912 3.13716 -0.00436 -0.00080 -3.13856 3.13500 -0.00276 0.00042 3.13818 -3.14124 -0.00348 3.13587 -0.01707 -0.00490 3.12535 -3.13563 -0.00043 0.00514 3.14033 0.00216 3.13769 -3.12813 0.00740 -0.00265 3.13932 -3.13776 0.00421 0.00040 3.13832 -3.13510 0.00282 -0.00016 -3.13808 3.14105 0.00314 0.00003 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00007 0.00008 0.00003 0.00004 0.00000 -0.00000 0.00005 0.00001 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-0.00004 -0.00007 0.00004 -0.00000 0.00008 0.00004 -0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00006 0.00003 0.00010 0.00002 -0.00003 -0.00002 -0.00007 -0.00001 0.00005 -0.00008 -0.00003 -0.00001 0.00000 0.00004 0.00005 -0.00002 0.00001 -0.00008 -0.00005 0.00003 -0.00000 0.00002 -0.00001 2.92428 2.83812 2.88753 2.88685 2.23379 2.81961 2.64589 2.64682 2.63494 2.06376 2.63425 2.06443 2.63528 2.06450 2.63570 2.06444 2.06443 2.76433 2.76370 2.54597 2.77523 2.05813 2.54614 2.77532 2.05788 2.65414 2.64886 2.62938 2.06435 2.63404 2.06146 2.63975 2.06442 2.63498 2.06448 2.06447 2.65410 2.64879 2.62938 2.06428 2.63398 2.06144 2.63980 2.06441 2.63500 2.06446 2.06450 2.04896 1.63237 1.63353 2.08333 2.09099 1.87560 2.35075 1.70481 2.22762 2.10952 2.10161 2.07067 2.10633 2.09523 2.08160 2.10691 2.09359 2.08267 2.09837 2.08780 2.09701 2.09780 2.08842 2.09696 2.08621 2.09837 2.09860 1.69139 1.69234 1.88172 1.90415 2.09308 2.28588 1.87739 2.17339 2.23201 1.90489 2.09166 2.28658 1.87674 2.17673 2.22947 2.10446 2.10267 2.07605 2.10201 2.09387 2.08724 2.10219 2.07941 2.10156 2.09877 2.08852 2.09588 2.09878 2.08804 2.09637 2.08856 2.09652 2.09810 2.10563 2.10140 2.07615 2.10182 2.09402 2.08730 2.10235 2.07837 2.10245 2.09884 2.08845 2.09589 2.09853 2.08819 2.09646 2.08867 2.09647 2.09803 -0.00297 3.13710 -2.19907 0.94100 2.20323 -0.93989 1.57743 -1.50676 -2.75469 0.44430 -0.38128 2.81770 -0.60456 2.50897 -2.77421 0.33932 1.05158 -2.11807 0.60480 -2.51481 2.77886 -0.34075 -1.05050 2.11308 -0.95215 0.94993 2.18807 -2.19303 -3.09794 0.03646 -0.01275 3.12166 3.09763 -0.03628 0.01217 -3.12174 0.00409 -3.13901 -3.13037 0.00971 -0.00293 3.14025 3.13103 -0.00897 0.00537 -3.13982 -3.13471 0.00329 -0.00594 3.13925 3.13406 -0.00394 0.58998 -2.54023 -1.14883 2.00415 -0.58807 2.54351 1.15005 -2.00155 0.02771 -3.08459 -3.12695 0.04393 -2.94626 0.19738 0.20958 -2.92996 -0.02907 3.08967 3.12403 -0.04041 2.95042 -0.19206 -0.20371 2.93700 -3.13522 0.01773 0.00436 -3.12588 3.13485 0.00004 -0.00473 -3.13954 -0.00165 -3.13751 3.12863 -0.00723 0.00240 -3.13915 3.13712 -0.00443 -0.00075 -3.13856 3.13508 -0.00272 0.00038 3.13818 -3.14125 -0.00345 3.13586 -0.01701 -0.00486 3.12545 -3.13561 -0.00046 0.00512 3.14027 0.00215 3.13774 -3.12821 0.00737 -0.00266 3.13932 -3.13772 0.00426 0.00038 3.13833 -3.13518 0.00277 -0.00013 -3.13808 3.14107 0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.001401 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.179359e-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 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 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 9 10 11 12 11 13 14 16 18 17 22 20 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 1.5475 1.5019 1.528 1.5277 1.1821 1.4921 1.4001 1.4006 1.3944 1.0921 1.394 1.0924 1.3945 1.0925 1.3948 1.0925 1.0924 1.4628 1.4625 1.3473 1.4686 1.0891 1.3474 1.4686 1.089 1.4045 1.4017 1.3914 1.0924 1.3939 1.0909 1.3969 1.0924 1.3944 1.0925 1.0925 1.4045 1.4017 1.3914 1.0924 1.3938 1.0909 1.3969 1.0924 1.3944 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 17 1 1 3 1 1 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 2 2 16 15 15 17 1 1 16 15 15 19 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 36 36 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 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 4 17 19 17 19 19 3 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 18 18 17 22 22 16 20 20 19 33 33 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 38 43 43 117.3969 93.528 93.5939 119.3697 119.8037 107.4619 134.6899 97.6785 127.6315 120.8639 120.4161 118.6405 120.684 120.0475 119.2673 120.7168 119.9545 119.3273 120.2279 119.6221 120.1499 120.1953 119.6579 120.1467 119.5308 120.2278 120.241 96.9107 96.9638 107.8125 109.1009 119.9211 130.974 107.567 124.5278 127.8829 109.1425 119.84 131.0144 107.5294 124.7182 127.7385 120.5798 120.4714 118.9488 120.4362 119.9718 119.5887 120.4469 119.1405 120.4114 120.251 119.6636 120.0846 120.251 119.6362 120.1128 119.6656 120.1215 120.2126 120.6459 120.3989 118.9552 120.425 119.9783 119.5934 120.4556 119.0806 120.4628 120.2544 119.6594 120.0853 120.2367 119.6452 120.1181 119.6724 120.1188 120.2085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 4 4 17 17 19 19 2 2 17 17 19 19 2 2 4 4 19 19 2 2 4 4 17 17 1 1 3 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 18 18 2 2 16 16 15 15 22 22 15 15 17 17 15 15 33 33 15 15 19 19 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 41 41 35 35 42 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 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 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 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 22 22 22 22 19 19 19 19 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 3 15 3 15 3 15 5 6 5 6 5 6 16 20 16 20 16 20 18 21 18 21 18 21 16 18 16 18 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 17 22 17 22 19 33 19 33 1 20 1 20 23 24 23 24 1 21 1 21 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 38 43 38 43 36 43 36 -0.1658 179.7446 -125.9972 53.9131 126.2382 -53.8515 90.3986 -86.3154 -157.8113 25.4748 -21.8257 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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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 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2.12987 2.14334 2.14659 2.16463 2.17745 2.18424 2.18888 2.19030 2.21478 2.21770 2.23005 2.23074 2.24198 2.24595 2.24943 2.24955 2.25721 2.26692 2.26784 2.30261 2.32098 2.34425 2.34764 2.35900 2.36125 2.38733 2.38812 2.38948 2.39122 2.39525 2.39590 2.39739 2.41551 2.42981 2.43003 2.43335 2.43393 2.44270 2.46558 2.48185 2.49310 2.53998 2.55768 2.55962 2.58737 2.61234 2.64404 2.65629 2.66440 2.67488 2.68721 2.68990 2.69581 2.69994 2.72401 2.72635 2.72751 2.73626 2.73970 2.74526 2.76539 2.77343 2.78410 2.80312 2.82163 2.82226 2.82375 2.82620 2.83118 2.83416 2.83705 2.84637 2.86933 2.95258 2.96039 2.96099 2.96896 2.97472 2.97623 2.98055 3.01383 3.05162 3.08394 3.11033 3.11849 3.14060 3.17213 3.20723 3.21491 3.23442 3.25170 3.27651 3.29885 3.35156 3.37444 3.41801 3.46647 3.55762 3.71429 3.73419 3.73801 3.74919 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 C C O C C C C H C H C H H H N C C C C H H C C C C H C H C H H H C C C C H C H C H H H -0.171571 0.228699 -0.156156 0.062334 -0.067939 -0.069398 -0.035231 0.036004 -0.035424 0.036807 -0.032210 0.045074 0.045238 0.046853 -0.349858 0.120924 -0.006631 0.121799 -0.006657 0.062182 0.062421 0.048939 -0.070463 -0.063878 -0.034290 0.038144 -0.031138 0.037148 -0.032710 0.045974 0.045634 0.048243 0.048466 -0.070258 -0.063618 -0.034171 0.037983 -0.030764 0.036579 -0.032739 0.045901 0.045565 0.048192 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5405 1.1605 -3.2485 4.2841 -144.5032 -123.5112 -144.7534 -0.4816 -15.2148 -1.2009 -6.9139 14.0781 -7.1641 -0.4816 -15.2148 -1.2009 -464.1882 -250.7518 206.4073 -101.3935 -116.8593 46.8992 -104.6623 -86.2446 101.1229 -14.9784 -4056.7462 -6769.8149 -2997.6454 -667.1357 1008.2693 -456.6114 -660.0129 756.4819 -884.2153 -1742.8604 -1124.8071 -1765.9575 -275.6807 211.9788 -337.7346 0 -1053.6297515 3.696E-9 1.082E-5 -5.1403415,10.4667041,-5.3263626,-0.3580727,-11.3118478,-0.8928338 C01 [X(C24H17N1O1)] -0.999494 0.4565912 -1.278056 -0.000004046 0.000011936 -0.000010120 0.000028694 -0.000041108 0.000036865 -0.000020518 -0.000000320 -0.000029025 0.000005040 0.000006633 -0.000003080 -0.000001662 0.000003804 0.000001881 -0.000000594 0.000001329 0.000002987 0.000001168 0.000000407 0.000003975 0.000000620 0.000003240 0.000005930 0.000001138 -0.000005323 0.000000840 -0.000001888 -0.000005250 0.000000590 0.000003709 0.000001171 -0.000001358 0.000001844 -0.000000727 0.000003165 0.000001043 -0.000001765 0.000002588 0.000002354 -0.000001622 0.000003928 0.000007971 -0.000000985 0.000009687 -0.000012296 -0.000007789 0.000006800 -0.000030745 0.000018233 0.000009882 0.000003131 0.000024147 -0.000007522 0.000014295 -0.000017195 -0.000004142 0.000003943 0.000013801 0.000002852 -0.000009504 0.000014413 -0.000004470 -0.000010532 -0.000010597 0.000004028 0.000003804 -0.000001548 -0.000009201 -0.000003538 -0.000002494 0.000001179 -0.000004037 -0.000006377 -0.000001786 0.000015479 -0.000005498 -0.000003375 0.000003988 0.000001372 0.000005854 -0.000032911 -0.000002307 0.000029129 -0.000004937 0.000000029 -0.000014219 -0.000000220 0.000003518 0.000005513 -0.000000109 0.000000555 -0.000001114 0.000000435 0.000000423 -0.000000760 0.000006091 -0.000004782 -0.000007748 0.000004280 0.000007059 0.000003418 -0.000001819 -0.000001041 -0.000002423 -0.000001850 -0.000003980 -0.000006163 -0.000003428 -0.000009755 0.000000640 -0.000002783 0.000000231 -0.000001690 0.000040490 0.000007755 -0.000027478 -0.000004125 0.000003889 -0.000006775 0.000003183 0.000002654 0.000002351 0.000000310 0.000002415 -0.000000394 -0.000001468 0.000001447 -0.000001241 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:.9431,2.2086,-.0771;1.7517,1.1613,.7253;2.4169,1.1948,1.7019;.945,3.6215,.4322;1.9121,4.5384,.0029;.0178,4.0275,1.4003;1.9419,5.8342,.5171;2.6578,4.2404,-.7372;.0472,5.3225,1.9155;-.7343,3.3238,1.7643;1.0076,6.2319,1.4729;2.7026,6.5363,.1679;-.6852,5.6212,2.6691;1.0299,7.2476,1.8745;1.4479,-.0231,-.1299;-.0095,.0908,-.0769;-.3482,1.3936,-.021;1.896,.5536,-1.397;1.6381,1.8761,-1.3962;-1.3448,1.8219,.0761;1.8871,2.6041,-2.1669;-.8393,-1.1209,-.076;-2.229,-1.0353,-.261;-.2563,-2.3816,.1121;-3.0133,-2.1845,-.252;-2.699,-.0627,-.4239;-1.0454,-3.5306,.1209;.8225,-2.4516,.258;-2.4247,-3.4368,-.0606;-4.0925,-2.1037,-.401;-.5774,-4.5063,.271;-3.0422,-4.338,-.0567;2.5247,-.3052,-2.4089;2.7526,.171,-3.7104;2.9079,-1.6149,-2.0887;3.3548,-.6443,-4.6637;2.4468,1.1838,-3.9824;3.5112,-2.4286,-3.0462;2.7329,-1.9865,-1.0781;3.7367,-1.9473,-4.3353;3.5228,-.2624,-5.6733;3.8065,-3.4466,-2.7817;4.2066,-2.5866,-5.0863; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-wB97x-D/def2-SVP ES64L-G16RevA.03 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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:.9431,2.2086,-.0771;1.7517,1.1613,.7253;2.4169,1.1948,1.7019;.945,3.6215,.4322;1.9121,4.5384,.0029;.0178,4.0275,1.4003;1.9419,5.8342,.5171;2.6578,4.2404,-.7372;.0472,5.3225,1.9155;-.7343,3.3238,1.7643;1.0076,6.2319,1.4729;2.7026,6.5363,.1679;-.6852,5.6212,2.6691;1.0299,7.2476,1.8745;1.4479,-.0231,-.1299;-.0095,.0908,-.0769;-.3482,1.3936,-.021;1.896,.5536,-1.397;1.6381,1.8761,-1.3962;-1.3448,1.8219,.0761;1.8871,2.6041,-2.1669;-.8393,-1.1209,-.076;-2.229,-1.0353,-.261;-.2563,-2.3816,.1121;-3.0133,-2.1845,-.252;-2.699,-.0627,-.4239;-1.0454,-3.5306,.1209;.8225,-2.4516,.258;-2.4247,-3.4368,-.0606;-4.0925,-2.1037,-.401;-.5774,-4.5063,.271;-3.0422,-4.338,-.0567;2.5247,-.3052,-2.4089;2.7526,.171,-3.7104;2.9079,-1.6149,-2.0887;3.3548,-.6443,-4.6637;2.4468,1.1838,-3.9824;3.5112,-2.4286,-3.0462;2.7329,-1.9865,-1.0781;3.7367,-1.9473,-4.3353;3.5228,-.2624,-5.6733;3.8065,-3.4466,-2.7817;4.2066,-2.5866,-5.0863; SMD(DCE)-wB97x-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 1 1 1 1 2 2 4 4 5 5 6 6 7 7 9 9 11 15 15 16 16 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 9 10 11 12 11 13 14 16 18 17 22 20 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 1.5475 1.5019 1.528 1.5277 1.1821 1.4921 1.4001 1.4006 1.3944 1.0921 1.394 1.0924 1.3945 1.0925 1.3948 1.0925 1.0924 1.4628 1.4625 1.3473 1.4686 1.0891 1.3474 1.4686 1.089 1.4045 1.4017 1.3914 1.0924 1.3939 1.0909 1.3969 1.0924 1.3944 1.0925 1.0925 1.4045 1.4017 1.3914 1.0924 1.3938 1.0909 1.3969 1.0924 1.3944 1.0925 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 17 1 1 3 1 1 5 4 4 7 4 4 9 5 5 11 6 6 11 7 7 9 2 2 16 15 15 17 1 1 16 15 15 19 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 36 36 38 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 15 15 15 16 16 16 17 17 17 18 18 18 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 4 17 19 17 19 19 3 15 15 5 6 6 7 8 8 9 10 10 11 12 12 11 13 13 9 14 14 16 18 18 17 22 22 16 20 20 19 33 33 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 38 43 43 117.3969 93.528 93.5939 119.3697 119.8037 107.4619 134.6899 97.6785 127.6315 120.8639 120.4161 118.6405 120.684 120.0475 119.2673 120.7168 119.9545 119.3273 120.2279 119.6221 120.1499 120.1953 119.6579 120.1467 119.5308 120.2278 120.241 96.9107 96.9638 107.8125 109.1009 119.9211 130.974 107.567 124.5278 127.8829 109.1425 119.84 131.0144 107.5294 124.7182 127.7385 120.5798 120.4714 118.9488 120.4362 119.9718 119.5887 120.4469 119.1405 120.4114 120.251 119.6636 120.0846 120.251 119.6362 120.1128 119.6656 120.1215 120.2126 120.6459 120.3989 118.9552 120.425 119.9783 119.5934 120.4556 119.0806 120.4628 120.2544 119.6594 120.0853 120.2367 119.6452 120.1181 119.6724 120.1188 120.2085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D117 D118 D119 D120 D121 D122 D123 D124 4 4 17 17 19 19 2 2 17 17 19 19 2 2 4 4 19 19 2 2 4 4 17 17 1 1 3 3 1 1 6 6 1 1 5 5 4 4 8 8 4 4 10 10 5 5 12 12 6 6 13 13 2 2 18 18 2 2 16 16 15 15 22 22 15 15 17 17 15 15 33 33 15 15 19 19 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 41 41 35 35 42 42 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 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 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 38 38 38 38 2 2 2 2 2 2 4 4 4 4 4 4 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 17 17 17 17 22 22 22 22 19 19 19 19 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 3 15 3 15 3 15 5 6 5 6 5 6 16 20 16 20 16 20 18 21 18 21 18 21 16 18 16 18 7 8 7 8 9 10 9 10 11 12 11 12 11 13 11 13 9 14 9 14 7 14 7 14 17 22 17 22 19 33 19 33 1 20 1 20 23 24 23 24 1 21 1 21 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 38 43 38 43 36 43 36 43 -0.1658 179.7446 -125.9972 53.9131 126.2382 -53.8515 90.3986 -86.3154 -157.8113 25.4748 -21.8257 161.4603 -34.6398 143.7574 -158.9529 19.4442 60.2496 -121.3532 34.6531 -144.0737 159.2161 -19.5106 -60.1881 121.0851 -54.5521 54.4278 125.3674 -125.6527 -177.5011 2.0889 -0.7299 178.8601 177.4829 -2.0768 0.6967 -178.863 0.2345 -179.8516 -179.3587 0.5552 -0.1675 179.9229 179.395 -0.5147 0.3071 -179.8975 -179.6063 0.1891 -0.3402 179.8644 179.569 -0.2264 33.8008 -145.552 -65.8256 114.8217 -33.694 145.7368 65.8942 -114.6751 1.5894 -176.7375 -179.1536 2.5195 -168.8044 11.3087 12.0058 -167.8811 -1.6656 177.011 178.9889 -2.3345 169.034 -11.0143 -11.6787 168.273 -179.6359 1.0185 0.2527 -179.0929 179.6145 0.0013 -0.2742 -179.8874 -0.0945 -179.764 179.2536 -0.4159 0.1379 -179.8581 179.7462 -0.2499 -0.0458 -179.8261 179.6223 -0.1581 0.0243 179.8044 -179.9797 -0.1996 179.6718 -0.9783 -0.2806 179.0694 -179.6581 -0.0247 0.2944 179.9279 0.1239 179.7764 -179.2285 0.424 -0.1518 179.8697 -179.7802 0.2414 0.0231 179.8124 -179.6279 0.1614 -0.0093 -179.7985 179.969 0.1799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00210 0.00657 0.00847 0.01124 0.01194 0.01370 0.01403 0.01642 0.01747 0.01765 0.01823 0.01832 0.01861 0.01874 0.01943 0.01960 0.02208 0.02350 0.02402 0.02475 0.02479 0.02504 0.02614 0.02637 0.02679 0.02784 0.02820 0.02840 0.02989 0.03005 0.03007 0.03056 0.03062 0.03073 0.03166 0.03304 0.03676 0.04606 0.08037 0.09227 0.09601 0.09610 0.10765 0.10789 0.10818 0.11277 0.11422 0.11519 0.11775 0.11802 0.11932 0.12130 0.12141 0.12145 0.12165 0.12588 0.12635 0.12684 0.14570 0.15942 0.16007 0.18151 0.18270 0.19114 0.19226 0.19277 0.19293 0.19304 0.19644 0.19792 0.19898 0.20088 0.20448 0.22174 0.22994 0.23334 0.23964 0.26403 0.26964 0.27433 0.30381 0.30573 0.31040 0.33256 0.34319 0.35143 0.35954 0.36331 0.36362 0.36382 0.36392 0.36417 0.36430 0.36550 0.36558 0.36580 0.36581 0.36617 0.36689 0.36855 0.37261 0.37493 0.37608 0.38395 0.43133 0.43184 0.43203 0.43984 0.44173 0.44713 0.48477 0.48862 0.48979 0.49101 0.49126 0.49241 0.49258 0.52684 0.52704 0.52748 0.55215 0.99714 Angle between quadratic step and forces= 67.84 degrees. 1 2 3 0.00545026 0.00002248 0.00000000 0.00001363 0.00000001 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 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 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 2.92429 2.83810 2.88755 2.88687 2.23383 2.81966 2.64589 2.64682 2.63494 2.06377 2.63425 2.06443 2.63528 2.06449 2.63570 2.06444 2.06443 2.76429 2.76365 2.54596 2.77523 2.05812 2.54618 2.77532 2.05787 2.65415 2.64886 2.62938 2.06434 2.63404 2.06146 2.63974 2.06442 2.63498 2.06448 2.06448 2.65410 2.64879 2.62939 2.06428 2.63398 2.06145 2.63980 2.06441 2.63500 2.06446 2.06450 2.04896 1.63237 1.63352 2.08339 2.09097 1.87556 2.35078 1.70481 2.22759 2.10947 2.10166 2.07067 2.10633 2.09522 2.08161 2.10691 2.09360 2.08265 2.09837 2.08780 2.09701 2.09780 2.08842 2.09696 2.08621 2.09837 2.09860 1.69141 1.69234 1.88168 1.90417 2.09302 2.28593 1.87740 2.17342 2.23198 1.90490 2.09160 2.28663 1.87674 2.17674 2.22946 2.10451 2.10262 2.07605 2.10201 2.09390 2.08722 2.10220 2.07939 2.10158 2.09878 2.08852 2.09587 2.09878 2.08805 2.09636 2.08856 2.09652 2.09810 2.10567 2.10136 2.07616 2.10181 2.09402 2.08730 2.10235 2.07835 2.10247 2.09884 2.08845 2.09588 2.09853 2.08820 2.09646 2.08868 2.09647 2.09803 -0.00289 3.13713 -2.19907 0.94096 2.20327 -0.93989 1.57775 -1.50649 -2.75433 0.44462 -0.38093 2.81801 -0.60458 2.50904 -2.77425 0.33937 1.05155 -2.11801 0.60481 -2.51456 2.77885 -0.34052 -1.05048 2.11333 -0.95211 0.94994 2.18807 -2.19305 -3.09798 0.03646 -0.01274 3.12170 3.09766 -0.03625 0.01216 -3.12175 0.00409 -3.13900 -3.13040 0.00969 -0.00292 3.14025 3.13103 -0.00898 0.00536 -3.13980 -3.13472 0.00330 -0.00594 3.13923 3.13407 -0.00395 0.58993 -2.54036 -1.14887 2.00402 -0.58807 2.54359 1.15007 -2.00146 0.02774 -3.08465 -3.12682 0.04397 -2.94619 0.19737 0.20954 -2.93008 -0.02907 3.08943 3.12395 -0.04075 2.95020 -0.19224 -0.20383 2.93692 -3.13524 0.01778 0.00441 -3.12576 3.13487 0.00002 -0.00479 -3.13963 -0.00165 -3.13747 3.12857 -0.00726 0.00241 -3.13912 3.13716 -0.00436 -0.00080 -3.13856 3.13500 -0.00276 0.00042 3.13818 -3.14124 -0.00348 3.13587 -0.01707 -0.00490 3.12535 -3.13563 -0.00043 0.00514 3.14033 0.00216 3.13769 -3.12813 0.00740 -0.00265 3.13932 -3.13776 0.00421 0.00040 3.13832 -3.13510 0.00282 -0.00016 -3.13808 3.14105 0.00314 0.00003 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00007 0.00008 0.00003 0.00004 0.00000 -0.00000 0.00005 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 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0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00005 0.00004 0.00005 0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00002 0.00006 -0.00003 -0.00004 -0.00007 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00015 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00003 -0.00009 0.00001 0.00007 0.00000 -0.00004 0.00002 -0.00004 -0.00000 0.00007 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00005 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00000 0.00001 0.00006 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00013 0.00008 0.00006 -0.00014 -0.00006 0.00010 -0.00005 -0.00000 0.00013 -0.00013 0.00003 -0.00015 0.00013 -0.00016 0.00006 0.00010 -0.00003 -0.00025 0.00028 -0.00007 0.00001 0.00006 -0.00005 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00004 -0.00000 -0.00004 -0.00011 0.00012 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00007 -0.00006 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00014 0.00008 0.00008 0.00002 0.00010 0.00003 -0.00122 -0.00113 -0.00120 -0.00111 -0.00118 -0.00109 0.00004 -0.00021 0.00005 -0.00020 0.00005 -0.00020 0.00001 -0.00025 -0.00004 -0.00030 0.00000 -0.00026 0.00002 -0.00011 -0.00003 -0.00016 0.00014 0.00008 0.00006 -0.00001 -0.00012 -0.00010 -0.00003 -0.00001 -0.00004 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 -0.00004 0.00003 -0.00001 0.00003 0.00006 0.00001 0.00004 0.00002 0.00027 0.00002 0.00027 0.00009 0.00025 0.00004 0.00020 -0.00001 0.00025 -0.00029 -0.00003 0.00869 0.00905 0.00900 0.00936 -0.00010 0.00017 -0.00028 -0.00002 -0.00134 -0.00132 -0.00113 -0.00112 0.00039 0.00068 0.00003 0.00032 -0.00040 0.00007 -0.00005 0.00043 -0.00009 0.00002 -0.00038 -0.00027 0.00012 0.00008 -0.00036 -0.00040 0.00016 0.00011 0.00005 -0.00000 -0.00017 -0.00012 -0.00014 -0.00009 0.00000 -0.00015 -0.00001 -0.00017 -0.00001 -0.00020 0.00000 -0.00018 0.00003 0.00006 0.00019 0.00022 -0.00001 -0.00006 0.00018 0.00013 -0.00004 -0.00001 -0.00007 -0.00004 0.00003 0.00000 0.00008 0.00005 0.00015 0.00002 0.00006 -0.00003 -0.00004 -0.00007 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00015 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00003 -0.00009 0.00001 0.00007 0.00000 -0.00004 0.00002 -0.00004 -0.00000 0.00007 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 -0.00005 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00000 0.00001 0.00006 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00013 0.00008 0.00006 -0.00014 -0.00006 0.00010 -0.00005 -0.00000 0.00013 -0.00013 0.00003 -0.00015 0.00013 -0.00016 0.00006 0.00010 -0.00003 -0.00025 0.00028 -0.00007 0.00001 0.00006 -0.00005 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00004 -0.00000 -0.00004 -0.00011 0.00012 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00007 -0.00006 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00000 0.00014 0.00008 0.00008 0.00002 0.00010 0.00003 -0.00122 -0.00113 -0.00120 -0.00111 -0.00118 -0.00109 0.00004 -0.00021 0.00005 -0.00020 0.00005 -0.00020 0.00001 -0.00025 -0.00004 -0.00030 0.00000 -0.00026 0.00002 -0.00011 -0.00003 -0.00016 0.00014 0.00008 0.00006 -0.00001 -0.00012 -0.00010 -0.00003 -0.00001 -0.00004 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 -0.00004 0.00003 -0.00001 0.00003 0.00006 0.00001 0.00004 0.00002 0.00027 0.00002 0.00027 0.00009 0.00025 0.00004 0.00020 -0.00001 0.00025 -0.00029 -0.00003 0.00869 0.00905 0.00900 0.00936 -0.00010 0.00017 -0.00028 -0.00002 -0.00134 -0.00132 -0.00113 -0.00112 0.00039 0.00068 0.00003 0.00032 -0.00040 0.00007 -0.00005 0.00043 -0.00009 0.00002 -0.00038 -0.00027 0.00012 0.00008 -0.00036 -0.00040 0.00016 0.00011 0.00005 -0.00000 -0.00017 -0.00012 -0.00014 -0.00009 0.00000 -0.00015 -0.00001 -0.00017 -0.00001 -0.00020 0.00000 -0.00018 0.00003 0.00006 0.00019 0.00022 -0.00001 -0.00006 0.00018 0.00013 -0.00004 -0.00001 -0.00007 -0.00004 0.00003 0.00000 0.00008 0.00005 2.92444 2.83812 2.88760 2.88685 2.23379 2.81959 2.64590 2.64681 2.63494 2.06377 2.63426 2.06443 2.63528 2.06450 2.63570 2.06445 2.06443 2.76436 2.76379 2.54596 2.77524 2.05813 2.54616 2.77536 2.05790 2.65406 2.64887 2.62945 2.06434 2.63400 2.06148 2.63970 2.06442 2.63505 2.06449 2.06447 2.65409 2.64877 2.62939 2.06426 2.63398 2.06141 2.63978 2.06441 2.63501 2.06446 2.06450 2.04892 1.63238 1.63354 2.08346 2.09094 1.87555 2.35075 1.70483 2.22761 2.10942 2.10171 2.07066 2.10634 2.09521 2.08160 2.10690 2.09361 2.08266 2.09836 2.08780 2.09702 2.09782 2.08842 2.09695 2.08621 2.09837 2.09860 1.69138 1.69238 1.88155 1.90425 2.09308 2.28579 1.87734 2.17352 2.23193 1.90489 2.09174 2.28650 1.87677 2.17659 2.22958 2.10435 2.10268 2.07615 2.10198 2.09365 2.08749 2.10212 2.07941 2.10163 2.09873 2.08854 2.09590 2.09877 2.08805 2.09636 2.08860 2.09651 2.09807 2.10556 2.10148 2.07615 2.10184 2.09398 2.08730 2.10233 2.07842 2.10241 2.09882 2.08845 2.09590 2.09855 2.08817 2.09646 2.08867 2.09648 2.09803 -0.00275 3.13721 -2.19898 0.94098 2.20337 -0.93985 1.57654 -1.50762 -2.75552 0.44351 -0.38211 2.81692 -0.60454 2.50882 -2.77420 0.33917 1.05160 -2.11821 0.60482 -2.51481 2.77880 -0.34083 -1.05048 2.11308 -0.95209 0.94984 2.18804 -2.19322 -3.09783 0.03654 -0.01268 3.12169 3.09754 -0.03635 0.01213 -3.12176 0.00405 -3.13908 -3.13038 0.00968 -0.00294 3.14025 3.13100 -0.00900 0.00536 -3.13984 -3.13469 0.00329 -0.00591 3.13929 3.13408 -0.00391 0.58996 -2.54009 -1.14886 2.00428 -0.58798 2.54383 1.15012 -2.00125 0.02773 -3.08440 -3.12711 0.04394 -2.93750 0.20642 0.21854 -2.92072 -0.02917 3.08959 3.12366 -0.04076 2.94886 -0.19355 -0.20497 2.93580 -3.13485 0.01845 0.00444 -3.12544 3.13446 0.00009 -0.00483 -3.13920 -0.00174 -3.13745 3.12819 -0.00753 0.00252 -3.13903 3.13680 -0.00476 -0.00064 -3.13845 3.13505 -0.00276 0.00025 3.13806 -3.14138 -0.00357 3.13587 -0.01723 -0.00491 3.12518 -3.13564 -0.00063 0.00514 3.14015 0.00219 3.13775 -3.12794 0.00762 -0.00266 3.13926 -3.13758 0.00434 0.00036 3.13831 -3.13517 0.00277 -0.00013 -3.13807 3.14113 0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.038066 0.005451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004166e-06 def2SVP (5D, 7F) 43 43 43 1.00e+00 60 F 0.000000 1.547468 0.000000 2.522876 1.182091 0.000000 1.501857 2.605587 3.109220 0.000000 2.524572 3.457292 3.784402 1.400143 0.000000 2.519388 3.417222 3.724403 1.400636 2.408762 0.000000 3.807292 4.681399 4.811806 2.428402 1.394351 2.783233 0.000000 2.739394 3.527214 3.909418 2.164342 1.092100 3.403526 2.150771 0.000000 3.803843 4.651600 4.764344 2.428910 2.783989 1.393987 2.409861 3.875959 0.000000 2.729120 3.454882 3.803513 2.164078 3.403159 1.092447 3.875568 4.313287 2.151378 0.000000 4.312015 5.179157 5.235564 2.810916 2.418012 2.417492 1.394532 3.402021 1.394752 3.402411 0.000000 4.678125 5.486856 5.564746 3.413980 2.154903 3.875688 1.092484 2.468271 3.402735 4.968024 2.160705 0.000000 4.673163 5.441254 5.491008 3.414660 3.876416 2.154938 3.402653 4.968385 1.092457 2.469653 2.160846 4.309309 0.000000 5.404417 6.235763 6.212081 3.903361 3.408912 3.408550 2.161505 4.302815 2.161842 4.303620 1.092449 2.493232 2.493604 0.000000 2.288679 1.492102 2.403661 3.721758 4.586989 4.560053 5.913539 4.473259 5.892412 4.421720 6.472047 6.684919 6.651467 7.553469 0.000000 2.322210 2.211647 3.204753 3.692718 4.845681 4.204885 6.094889 4.976950 5.598558 3.790514 6.414825 6.997165 6.211516 7.490584 1.462797 0.000000 1.528024 2.240654 3.264004 2.615615 3.872950 3.015277 5.025274 4.201618 4.398057 2.657497 5.242095 5.982558 5.022278 6.305727 2.290129 1.347262 0.000000 2.321449 2.212304 3.207134 3.696231 4.223613 4.839468 5.616965 3.822093 6.093658 4.958432 6.424053 6.236375 6.991111 7.500821 1.462459 2.363766 2.763145 0.000000 1.527667 2.241606 3.266361 2.621078 3.020051 3.882624 4.406760 2.657830 5.037485 4.208730 5.253811 5.029643 5.995864 6.318293 2.290533 2.764514 2.463645 1.347380 0.000000 2.325416 3.232065 4.145704 2.934069 4.241765 2.911187 5.205366 4.746782 4.192285 2.340590 5.189724 6.214191 4.646887 6.189693 3.353451 2.191640 1.089110 3.779047 3.326994 0.000000 2.326933 3.234944 4.151444 2.945810 2.906901 4.271403 4.199989 2.305514 5.238349 4.779508 5.213646 4.645276 6.253443 6.215255 3.353234 3.779096 3.326624 2.190301 1.088980 4.010987 0.000000 3.776581 3.544555 4.373360 5.092356 6.293211 5.424042 7.513992 6.435122 6.802126 4.811736 7.737808 8.440223 7.281140 8.793760 2.537647 1.468589 2.562545 3.468526 4.106423 2.989720 5.067596 0.000000 4.540798 4.652278 5.514569 5.678067 6.948724 5.782750 8.074145 7.206994 7.095044 5.033644 8.142128 9.046215 7.434923 9.153562 3.815946 2.495620 3.081289 4.564003 4.971881 3.009794 5.815450 1.404515 0.000000 4.748115 4.118282 4.739622 6.130472 7.252664 6.543072 8.514435 7.284562 7.918178 5.959024 8.811468 9.396144 8.412329 9.873318 2.919879 2.491860 3.778644 3.940180 4.898166 4.342297 5.886021 1.401715 2.417293 0.000000 5.914697 5.903844 6.687686 7.060207 8.338058 7.106876 9.457593 8.583548 8.391688 6.292945 9.485769 10.435592 8.653503 10.480250 4.958804 3.772379 4.467561 5.736669 6.279655 4.352345 7.114179 2.426653 1.391408 2.787977 0.000000 4.306261 4.756830 5.680883 5.252142 6.528002 5.238183 7.562869 6.878255 6.481865 4.485133 7.547107 8.548381 6.777095 8.522230 4.157503 2.716131 2.794505 4.737114 4.849244 2.373911 5.584072 2.167717 1.092403 3.410475 2.151837 0.000000 6.077136 5.495698 6.067628 7.430368 8.594750 7.739000 9.837670 8.650929 9.098950 7.055475 10.067205 10.742056 9.506734 11.115360 4.310710 3.771787 4.975266 5.256998 6.223750 5.360990 7.174093 2.426486 2.788010 1.393872 2.413221 3.880334 0.000000 4.673751 3.759571 4.233526 6.076749 7.079000 6.628053 8.365019 7.010077 7.986501 6.168261 8.769988 9.182817 8.558974 9.835131 2.537533 2.695881 4.029054 3.594710 4.704246 4.795059 5.707249 2.154999 3.403941 1.090878 3.878834 4.309579 2.161553 0.000000 6.573686 6.261213 6.928160 7.836928 9.078368 7.988520 10.264151 9.232012 9.313459 7.203702 10.373838 11.216282 9.618985 11.394564 5.162944 4.275227 5.257951 6.031396 6.820401 5.370158 7.714975 2.806649 2.417788 2.417736 1.396892 3.404648 1.394370 3.408375 0.000000 6.637677 6.788538 7.594432 7.671326 8.963094 7.598147 10.013397 9.269753 8.812053 6.739745 9.950163 11.006729 8.983906 10.902537 5.924484 4.646752 5.137660 6.626868 7.047701 4.815383 7.812648 3.413950 2.152675 3.880405 1.092446 2.471473 3.404911 4.971259 2.162100 0.000000 6.893652 6.144279 6.596610 8.270644 9.384878 8.628741 10.645758 9.380155 9.984926 7.972722 10.920848 11.519850 10.408080 11.971135 4.935742 4.645010 5.911472 5.873794 6.958609 6.377458 7.910353 3.413166 3.880479 2.154618 3.405540 4.972805 1.092477 2.486319 2.160158 4.310463 0.000000 7.664310 7.337294 7.969123 8.915761 10.165653 9.026028 11.342175 10.321978 10.332458 8.206460 11.422098 12.300599 10.591141 12.431377 6.227821 5.367700 6.333255 7.078832 7.894003 6.390859 8.771758 3.899121 3.407492 3.408453 2.162516 4.304732 2.161216 4.312114 1.092473 2.492755 2.492216 0.000000 3.775998 3.545662 4.377302 5.097672 5.445456 6.290251 6.825911 4.845096 7.517273 6.419238 7.752658 7.312858 8.438694 8.810611 2.536354 3.466556 4.103816 1.468634 2.563104 5.066860 2.988178 4.174281 5.267260 4.289652 6.233284 5.593392 5.435882 3.823155 6.310208 7.145220 5.869716 7.265478 0.000000 4.541730 4.653870 5.518567 5.686371 5.793951 6.962148 7.113423 5.040758 8.093706 7.216053 8.163728 7.453957 9.067587 9.178103 3.815773 4.564834 4.972040 2.496456 3.083001 5.818263 3.008623 5.270664 6.178155 5.493724 7.124231 6.369900 6.542587 5.133316 7.289879 7.936123 6.986890 8.201245 1.404488 0.000000 4.746199 4.118612 4.743895 6.134138 6.574963 7.236231 7.950603 6.014475 8.505569 7.245849 8.824314 8.460293 9.375926 9.888269 2.915912 3.932900 4.891658 2.490965 3.778723 5.880783 4.341453 4.282164 5.483066 3.929847 6.225668 6.051291 4.917420 3.248955 5.989147 7.217586 5.106397 6.851899 1.401677 2.417316 0.000000 5.915413 5.905204 6.691997 7.069096 7.121735 8.350645 8.414702 6.305821 9.477774 8.589848 9.510464 8.679342 10.456917 10.508808 4.957546 5.735566 6.278461 3.772858 4.469391 7.115761 4.352069 6.234138 7.121424 6.234277 7.898581 7.413650 7.112268 5.822440 7.898697 8.704166 7.397765 8.705687 2.426496 1.391411 2.787834 0.000000 4.308488 4.758871 5.684474 5.261846 5.236656 6.554439 6.490521 4.463079 7.594241 6.908262 7.570695 6.777961 8.587347 8.548763 4.158894 4.741391 4.852690 2.717573 2.796735 5.590643 2.372120 5.600911 6.374631 6.064982 7.421182 6.379328 7.159457 5.816767 7.775757 8.148402 7.720960 8.719537 2.167733 1.092368 3.410483 2.151861 0.000000 6.075715 5.496136 6.072165 7.435579 7.771333 8.582340 9.134160 7.108824 9.833449 8.617140 10.084353 9.557906 10.727201 11.135466 4.306795 5.249635 6.217326 3.771245 4.976024 7.169099 5.360874 5.427625 6.530529 4.916396 7.101831 7.144219 5.657511 4.259909 6.720531 8.057226 5.660082 7.451838 2.426530 2.788263 1.393841 2.413341 3.880550 0.000000 4.669498 3.758129 4.236606 6.076721 6.664583 7.048589 8.020762 6.236655 8.342391 6.949819 8.776433 8.613401 9.143375 9.843064 2.530870 3.583024 4.694174 2.693333 4.027269 5.697695 4.793132 3.809806 5.117910 3.241653 5.808732 5.799531 4.254169 2.377200 5.453499 6.859998 4.373524 6.318688 2.154313 3.403530 1.090874 3.878682 4.308991 2.162065 0.000000 6.573293 6.262079 6.932740 7.844360 8.013355 9.078871 9.344413 7.238642 10.273001 9.218441 10.396260 9.660210 11.220357 11.420785 5.160116 6.026718 6.816206 4.275112 5.259307 7.712928 5.370148 6.305941 7.281557 5.992691 7.892555 7.763313 6.725581 5.463048 7.645626 8.763571 6.810098 8.365157 2.806488 2.417856 2.417549 1.396920 3.404703 1.394384 3.408581 0.000000 6.639123 6.790136 7.598703 7.681575 7.606660 8.984642 8.831076 6.737076 10.042909 9.289848 9.978463 9.000824 11.041670 10.935423 5.923816 6.627263 7.048016 4.647496 5.139861 7.816223 4.815326 7.148047 7.935532 7.227953 8.706606 8.142870 8.069816 6.874837 8.772246 9.443509 8.375888 9.552770 3.413797 2.152627 3.880256 1.092440 2.471464 3.405005 4.971099 2.162127 0.000000 6.891651 6.144395 6.601204 8.274917 8.666198 9.365107 10.024502 8.036737 10.634468 9.333947 10.936537 10.467866 11.493912 11.989766 4.931039 5.864285 6.950484 4.644221 5.911997 7.903120 6.377526 5.857734 6.970982 5.100408 7.382515 7.702633 5.654455 4.374167 6.799450 8.358541 5.446072 7.424604 3.413231 3.880720 2.154677 3.405660 4.973007 1.092465 2.487274 2.160217 4.310558 0.000000 7.663990 7.338159 7.973863 8.923687 9.051559 10.167042 10.365128 8.241435 11.352502 10.309041 11.446498 10.634654 12.306229 12.460149 6.224818 7.073724 7.889541 5.367597 6.334752 8.769470 6.391133 7.260391 8.191878 6.854447 8.698245 8.706054 7.455895 6.327071 8.363972 9.542585 7.434544 8.995004 3.898972 3.407538 3.408297 2.162521 4.304763 2.161195 4.312514 1.092485 2.492751 2.492249 0.000000 0.2683628 0.1551661 0.1088898 1 -1053.62975147 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= 3.18D-14 1.00D-09 XBig12= 1.87D+02 5.32D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.18D-14 1.00D-09 XBig12= 1.57D+01 7.22D-01. 129 vectors produced by pass 2 Test12= 3.18D-14 1.00D-09 XBig12= 3.43D-01 9.08D-02. 129 vectors produced by pass 3 Test12= 3.18D-14 1.00D-09 XBig12= 3.99D-03 5.79D-03. 129 vectors produced by pass 4 Test12= 3.18D-14 1.00D-09 XBig12= 3.61D-05 5.16D-04. 129 vectors produced by pass 5 Test12= 3.18D-14 1.00D-09 XBig12= 2.08D-07 4.17D-05. 118 vectors produced by pass 6 Test12= 3.18D-14 1.00D-09 XBig12= 1.24D-09 2.90D-06. 52 vectors produced by pass 7 Test12= 3.18D-14 1.00D-09 XBig12= 6.44D-12 1.86D-07. 3 vectors produced by pass 8 Test12= 3.18D-14 1.00D-09 XBig12= 3.03D-14 1.41D-08. 1 vectors produced by pass 9 Test12= 3.18D-14 1.00D-09 XBig12= 2.25D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 948 with 132 vectors. Isotropic polarizability for W= 0.000000 355.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT25337S 2025-03-31T11:56:38.000 -10.34316 -10.31847 -10.31837 -10.31791 -10.31588 -10.31586 -10.30685 -10.30682 -10.30490 -10.30485 -10.30469 -10.30466 -10.30436 -10.30428 -10.30420 -10.30413 -10.30394 -10.30382 -10.30360 -10.30354 -10.30290 -1.17992 -1.09070 -0.96199 -0.96130 -0.95602 -0.90567 -0.89821 -0.86110 -0.84299 -0.84147 -0.84053 -0.83257 -0.82789 -0.77430 -0.72368 -0.71533 -0.69897 -0.69499 -0.69309 -0.68532 -0.65595 -0.64339 -0.63056 -0.62613 -0.61739 -0.59374 -0.57887 -0.57182 -0.55260 -0.55072 -0.54289 -0.54263 -0.53768 -0.53234 -0.52457 -0.51641 -0.51325 -0.50682 -0.50365 -0.50221 -0.49308 -0.48177 -0.47307 -0.47239 -0.46225 -0.46129 -0.44044 -0.43247 -0.43148 -0.42489 -0.42192 -0.41844 -0.40404 -0.38093 -0.37593 -0.36068 -0.33843 -0.33632 -0.33572 -0.33087 -0.30406 -0.29580 0.00972 0.02509 0.05151 0.05481 0.05591 0.06063 0.07342 0.10281 0.13190 0.14634 0.15472 0.15832 0.17378 0.17914 0.18402 0.18907 0.19657 0.20795 0.20954 0.21249 0.22607 0.22948 0.23658 0.23752 0.24265 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1.08188 1.08438 1.10853 1.12904 1.14031 1.15269 1.16480 1.17378 1.19225 1.20481 1.20944 1.22133 1.23457 1.24115 1.25317 1.28311 1.28865 1.28884 1.30153 1.30658 1.32475 1.32642 1.32976 1.33635 1.33744 1.33837 1.34397 1.36067 1.36196 1.37101 1.37387 1.38339 1.38382 1.38791 1.39044 1.39498 1.39631 1.39969 1.40983 1.44923 1.45462 1.48945 1.49238 1.58703 1.60270 1.62624 1.63228 1.67029 1.67112 1.71733 1.71773 1.73558 1.74014 1.75091 1.75660 1.75826 1.76336 1.76938 1.78556 1.78696 1.79165 1.79742 1.80225 1.80874 1.81589 1.81639 1.82098 1.82836 1.83746 1.83901 1.84053 1.84253 1.84486 1.84685 1.85064 1.85119 1.85794 1.86372 1.86799 1.87964 1.88188 1.88510 1.89263 1.89333 1.90028 1.91329 1.91773 1.95675 1.95792 1.96191 1.96984 1.98100 1.98954 2.01144 2.02103 2.02943 2.03624 2.04166 2.04438 2.05699 2.06578 2.06776 2.06858 2.07352 2.07692 2.07917 2.08457 2.08602 2.10452 2.12987 2.14334 2.14659 2.16463 2.17745 2.18424 2.18888 2.19030 2.21478 2.21770 2.23005 2.23074 2.24198 2.24595 2.24943 2.24955 2.25721 2.26692 2.26784 2.30261 2.32098 2.34425 2.34764 2.35900 2.36125 2.38733 2.38812 2.38948 2.39122 2.39525 2.39590 2.39739 2.41551 2.42981 2.43003 2.43335 2.43393 2.44270 2.46558 2.48185 2.49310 2.53998 2.55768 2.55962 2.58737 2.61234 2.64404 2.65629 2.66440 2.67488 2.68721 2.68990 2.69581 2.69994 2.72401 2.72635 2.72751 2.73626 2.73970 2.74526 2.76539 2.77343 2.78410 2.80312 2.82163 2.82226 2.82375 2.82620 2.83118 2.83416 2.83705 2.84637 2.86933 2.95258 2.96039 2.96099 2.96896 2.97472 2.97623 2.98055 3.01383 3.05162 3.08394 3.11033 3.11849 3.14060 3.17213 3.20723 3.21491 3.23442 3.25170 3.27651 3.29885 3.35156 3.37444 3.41801 3.46647 3.55762 3.71429 3.73419 3.73801 3.74919 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 C C O C C C C H C H C H H H N C C C C H H C C C C H C H C H H H C C C C H C H C H H H -0.171570 0.228699 -0.156156 0.062334 -0.067939 -0.069398 -0.035231 0.036004 -0.035424 0.036807 -0.032210 0.045074 0.045238 0.046853 -0.349858 0.120924 -0.006630 0.121798 -0.006656 0.062182 0.062421 0.048939 -0.070463 -0.063878 -0.034290 0.038144 -0.031138 0.037148 -0.032710 0.045974 0.045634 0.048243 0.048465 -0.070258 -0.063618 -0.034171 0.037983 -0.030763 0.036579 -0.032739 0.045901 0.045565 0.048192 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 11 15 16 17 18 19 22 23 24 25 27 29 33 34 35 36 38 40 C C O C C C C C C N C C C C C C C C C C C C C C C C -0.171570 0.228699 -0.156156 0.062334 -0.031936 -0.032591 0.009843 0.009814 0.014643 -0.349858 0.120924 0.055552 0.121798 0.055765 0.048939 -0.032320 -0.026729 0.011684 0.014496 0.015533 0.048465 -0.032275 -0.027039 0.011729 0.014801 0.015453 -0.00000 311.298 1.926 466.297 -56.720 41.082 287.816 264.804 -6.641 361.738 -29.924 15.988 249.667 -7.0030 -0.0009 -0.0007 -0.0004 4.9681 7.0171 26.2202 26.5741 33.5827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1082 26.5509 33.5681 48.6223 58.5626 60.5389 77.9016 131.0698 151.0806 163.3331 198.8834 238.8345 248.3536 254.2502 276.5043 323.5471 418.3853 421.0275 422.6438 422.8353 432.8382 453.0564 457.4944 483.5397 508.7398 550.8132 616.0920 623.4096 632.2475 633.1492 637.2622 676.9406 679.6983 681.8737 700.1004 722.0245 725.4411 727.9607 768.3986 782.7913 801.4495 802.8899 812.1912 859.9394 875.0227 878.2692 879.3346 882.0399 900.0944 913.0912 930.0060 969.0361 970.5011 977.3837 1016.6472 1017.5967 1018.3638 1022.2867 1025.4454 1027.6839 1032.1862 1038.2144 1045.4260 1047.3358 1048.9257 1049.5315 1062.1804 1064.8050 1067.9680 1084.3528 1088.4339 1109.4541 1111.5659 1141.2589 1166.5137 1167.0970 1167.9295 1193.2143 1195.2381 1198.3565 1224.5773 1235.9282 1290.8293 1309.1632 1335.2645 1342.9472 1350.4027 1368.4274 1370.2550 1370.6547 1388.2690 1487.7598 1489.3436 1489.4848 1535.7646 1540.1835 1551.8195 1657.5440 1663.7183 1670.3092 1682.3061 1690.7024 1699.5986 1701.0755 1714.0710 1956.4811 3203.0650 3204.5650 3204.6627 3209.2763 3211.4504 3211.5989 3215.9212 3219.2003 3219.3295 3221.7186 3227.3324 3227.5594 3228.7384 3237.3081 3239.6499 3265.0269 3267.2449 3.6913 3.7798 5.4701 3.9488 5.1305 5.2759 8.5826 6.0259 5.7020 4.6481 4.7862 6.2958 5.6773 5.3522 4.7425 5.8899 4.1281 3.3155 2.9116 2.8482 3.5503 4.0889 4.8457 3.9367 3.3510 3.9181 5.8362 3.8475 6.3032 6.3416 5.3247 6.0943 6.7838 4.7630 3.1398 1.6979 1.8179 1.5160 2.6685 2.5337 2.8029 2.3944 2.9619 1.6964 2.1054 1.2566 1.2605 1.2546 7.3144 4.1143 3.4138 1.7380 1.4940 1.6336 5.6542 5.5212 5.4067 1.3919 1.3877 1.4187 2.6534 5.6927 1.4020 1.6325 2.3687 1.5609 2.0888 1.8838 2.4961 3.3876 1.9331 1.4892 1.4913 1.8563 1.0837 1.0811 1.0801 1.1565 1.1294 1.1297 1.7282 1.7443 3.6716 2.6327 1.5672 1.6672 1.8274 4.0716 4.2614 5.1258 4.0612 2.4979 2.5113 2.5223 2.5295 2.5747 2.7915 6.6275 6.2591 6.4314 7.1430 6.5655 6.4366 6.9837 8.2186 13.2090 1.0868 1.0871 1.0871 1.0898 1.0907 1.0908 1.0938 1.0956 1.0957 1.0976 1.0997 1.1000 1.1014 1.0966 1.0956 1.0990 1.0994 0.0015 0.0016 0.0036 0.0055 0.0104 0.0114 0.0307 0.0610 0.0767 0.0731 0.1115 0.2116 0.2063 0.2038 0.2136 0.3633 0.4257 0.3463 0.3064 0.3000 0.3919 0.4945 0.5976 0.5423 0.5110 0.7004 1.3052 0.8810 1.4845 1.4978 1.2740 1.6454 1.8465 1.3048 0.9067 0.5215 0.5637 0.4733 0.9283 0.9147 1.0607 0.9094 1.1512 0.7391 0.9498 0.5711 0.5743 0.5751 3.4915 2.0210 1.7396 0.9615 0.8291 0.9195 3.4432 3.3685 3.3036 0.8571 0.8597 0.8828 1.6656 3.6153 0.9028 1.0551 1.5355 1.0130 1.3885 1.2584 1.6774 2.3469 1.3493 1.0800 1.0856 1.4245 0.8688 0.8677 0.8681 0.9702 0.9506 0.9558 1.5269 1.5698 3.6045 2.6585 1.6463 1.7715 1.9634 4.4922 4.7141 5.6737 4.6116 3.2575 3.2820 3.2969 3.5151 3.5986 3.9607 10.7282 10.2075 10.5717 11.9107 11.0574 10.9547 11.9065 14.2268 29.7901 6.5697 6.5775 6.5777 6.6129 6.6279 6.6286 6.6647 6.6898 6.6906 6.7122 6.7487 6.7513 6.7652 6.7715 6.7746 6.9029 6.9149 0.0001 0.0217 0.6609 0.1625 0.0617 0.9914 0.5357 2.2151 0.0118 1.5212 0.5928 0.4790 3.8137 0.0427 1.1762 0.1262 0.0090 0.0548 0.1239 0.1701 6.2830 6.2690 6.7857 5.4849 22.9964 1.2560 22.4361 3.8664 1.0417 0.6483 0.1672 3.9778 22.7321 6.9811 0.4030 47.7508 53.5983 63.0418 58.1795 69.6540 21.3326 43.0635 68.8400 1.6880 19.8765 0.7028 0.0101 0.4411 3.9398 15.9259 37.6831 17.6390 4.8156 0.0356 4.8797 1.3591 0.7822 0.1894 0.0051 0.4407 4.4328 34.1919 0.9547 27.1027 52.3835 14.4135 53.8041 1.8543 15.2249 29.1727 0.8575 7.4222 24.9678 16.1250 0.4014 0.0411 0.0061 6.5166 4.0007 1.0897 5.0412 7.5161 70.4629 23.0729 1.5368 13.3720 16.8261 0.0571 0.1255 4.1905 9.4867 8.9783 19.6477 17.8234 8.3991 63.6796 13.2576 0.0354 18.9342 1.3120 0.3653 26.3866 10.8351 0.5041 43.6923 808.0906 1.9228 1.0283 1.4726 0.3652 2.6532 2.7882 11.8344 2.9397 27.5951 21.0083 16.8816 11.8418 9.2260 0.1553 4.3970 2.2573 6.7204 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.12 0.08 -0.12 0.11 -0.08 0.13 -0.15 0.07 -0.11 -0.20 0.15 -0.22 0.08 -0.09 0.15 0.21 -0.14 0.22 -0.05 -0.01 0.03 -0.25 0.14 -0.20 0.17 -0.16 0.26 -0.07 -0.01 0.04 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 0.02 0.00 -0.01 0.03 0.00 -0.01 0.02 0.01 -0.02 0.02 -0.00 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.11 -0.01 0.02 0.10 0.01 0.02 -0.09 0.04 0.01 -0.19 -0.02 0.02 0.11 -0.02 0.02 0.18 -0.01 0.02 0.02 0.02 0.02 -0.17 -0.04 0.03 0.20 -0.02 0.03 0.03 0.01 -0.01 -0.01 0.10 0.02 0.02 -0.08 -0.04 -0.03 0.09 0.01 0.02 0.18 0.05 0.03 -0.10 -0.05 -0.03 -0.15 -0.06 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