Gaussian 16 GINC-EXP-5-52 KEVINKWY Title Card Required ES64L-G16RevC.01 18-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 42 42 (5D, 7F) def2TZVP UwB97XD def2TZVP FOpt # opt=gdiis freq uwb97xd scrf=(solvent=diethylether) nosymm def2tzvp 357.22502239999983 0 2 AuxInfo=1/0/N:1;4;7;10;11;12;13;14;15;18;28;29;30;31;34;39;24;25;26;27;40;41;42;23;2;3;5;6;8;9;16;17;19;20;21;22;32;33;35;36;37;38/rA:42nC0H0H0C0H0H0C0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0S0F0F0F0F0C0C0C0C0H0H0C0H0H0H0H0C0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4179,1.1983,.9528;.8221,1.6461,1.8739;-.0134,.2024,1.1386;-.0324,1.1725,-1.1427;-.0446,1.5966,-2.1587;-.4971,.1748,-1.1114;.9499,2.8704,-.2784;1.0104,3.4202,-1.2305;1.3936,3.4419,.5516;1.2768,1.3544,-.33;-.3864,2.1398,.0178;-1.7062,2.7622,.2942;-2.0577,3.7286,1.4661;-3.0456,2.0228,.5856;-2.5077,3.7114,-.6457;-1.6031,4.7279,1.4342;-2.0593,3.2985,2.4768;-3.334,3.5315,.6369;-3.4942,1.4673,-.2489;-3.111,1.48,1.5378;-2.9215,3.2664,-1.5607;-2.0817,4.7089,-.8169;-4.9566,4.2749,.9563;-5.3773,3.0776,1.9584;-5.6048,3.4698,-.289;-4.6515,5.5335,-.0115;-4.4263,5.1322,2.2189;2.6052,.7265,-.6079;3.4467,.8978,-1.9052;3.9049,.9257,.2235;2.9053,-.7993,-.6526;3.0317,.4485,-2.8184;3.8707,1.8963,-2.0827;4.2096,-.0329,-.9433;3.9047,.5016,1.2376;4.3591,1.9259,.1859;2.8391,-1.3373,.3036;2.4544,-1.3606,-1.4832;-6.5653,4.9805,1.2438;-6.53,5.7422,2.3578;-6.9171,5.744,.1875;-7.4688,3.9903,1.4042; g16 Output=SF4CF3_BCP_BCP_BCP.log nprocshared=32 mem=64GB chk=SF5_BCP_BCP_BCP.chk # opt=gdiis freq uwb97xd scrf=(solvent=diethylether) nosymm def2tzvp 1/18=20,19=11,26=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=1,72=8,74=-58,116=2/1,2,3 4//1 5/5=2,38=5,53=8/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=11,26=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=8,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 7/30=1/1,2,3,16 1/18=20,19=11,26=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 R48 R49 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 18 23 23 23 23 23 28 28 28 28 29 29 29 30 30 30 31 31 31 39 39 39 2 3 10 11 5 6 10 11 8 9 10 11 28 12 13 14 15 18 16 17 18 18 19 20 18 21 22 23 24 25 26 27 39 29 30 31 34 32 33 34 34 35 36 34 37 38 40 41 42 1.1011 1.1011 1.5517 1.5516 1.1011 1.1011 1.5517 1.5517 1.1011 1.1011 1.5518 1.5516 1.4953 1.4852 1.5591 1.5574 1.5578 1.8328 1.0984 1.0985 1.5347 1.5369 1.0983 1.098 1.5364 1.0984 1.098 1.8131 1.6171 1.6184 1.6167 1.6157 1.78 1.5557 1.5557 1.5557 1.8064 1.0992 1.0992 1.5406 1.5405 1.0992 1.0992 1.5405 1.0992 1.0992 1.35 1.35 1.35 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 13 13 14 12 12 16 16 17 12 12 18 18 19 12 12 18 18 21 13 13 13 14 14 15 18 18 18 18 24 24 24 25 25 26 26 27 10 10 10 29 29 30 28 28 32 32 33 28 28 34 34 35 28 28 34 34 37 29 29 30 23 23 23 40 40 41 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 29 29 29 29 29 30 30 30 30 30 31 31 31 31 31 34 34 34 39 39 39 39 39 39 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 28 7 28 28 4 7 12 7 12 12 13 14 15 14 15 15 16 17 17 18 18 19 20 19 20 20 21 22 21 22 22 14 15 23 15 23 23 24 25 26 27 25 27 39 26 39 27 39 39 29 30 31 30 31 31 32 33 33 34 34 35 36 35 36 36 37 38 37 38 38 30 31 31 40 41 42 41 42 42 111.7491 116.5832 116.5847 116.5725 116.5803 74.2003 111.7519 116.5831 116.5856 116.5747 116.5741 74.1988 111.7475 116.5816 116.5823 116.5713 116.5876 74.2005 87.371 87.3735 127.0964 87.3737 127.0851 127.1243 87.3723 87.382 127.0718 87.3811 127.0929 127.1291 126.8673 126.8808 126.8889 87.6934 87.6957 87.6943 116.6715 116.6899 112.5525 116.4528 116.4671 116.6932 116.6293 116.4345 116.4374 112.6152 116.7128 116.618 116.4418 116.4319 112.6074 89.3129 89.3525 126.6109 89.2064 125.1936 125.4799 92.2011 91.0849 92.5707 93.5284 90.2464 89.6547 87.608 90.1267 87.6778 89.589 87.6314 87.7092 126.1042 126.0902 126.053 88.8344 88.8381 88.8393 116.332 116.3204 112.5057 117.3025 117.2982 116.3295 116.3205 117.3052 117.2939 112.5078 116.3251 116.3187 117.3031 117.306 112.5039 89.9466 89.9513 89.9544 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 11 12 18 24 25 10 11 12 18 24 25 10 12 18 23 23 23 28 12 18 23 23 23 28 18 23 39 26 27 34 18 23 39 26 27 34 20 21 24 18 18 38 20 21 24 18 18 38 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.0154 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 179.3492 179.8091 184.7718 184.6133 179.976 179.9214 179.2947 181.2394 180.464 179.922 180.0239 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 7 7 7 11 11 14 14 15 15 11 11 13 13 15 15 11 11 13 13 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 25 25 25 26 26 26 27 27 27 10 10 30 30 31 31 10 10 29 29 31 31 10 10 29 29 30 30 32 32 33 33 35 35 36 36 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 39 39 39 39 39 39 39 39 39 39 39 39 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 4 7 28 4 7 28 4 7 28 4 7 12 4 7 12 4 7 12 1 7 28 1 7 28 1 7 28 1 7 12 1 7 12 1 7 12 1 4 28 1 4 28 1 4 28 1 4 12 1 4 12 1 4 12 29 30 31 29 30 31 29 30 31 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 19 20 19 20 19 20 21 22 21 22 21 22 14 15 23 14 15 23 13 15 23 13 15 23 13 14 23 13 14 23 24 25 26 27 24 25 26 27 24 25 26 27 40 41 42 40 41 42 40 41 42 40 41 42 32 33 32 33 32 33 35 36 35 36 35 36 37 38 37 38 37 38 30 31 30 31 29 31 29 31 29 30 29 30 -155.9893 -68.5003 67.7849 68.4853 155.9744 -67.7405 -43.75 43.739 -179.9758 155.9876 68.4916 -67.7916 -68.4758 -155.9717 67.7451 43.7501 -43.7459 179.9709 155.9887 68.4999 -67.7774 -68.4787 -155.9674 67.7553 43.7489 -43.7398 179.9829 -155.9867 -68.4898 67.8078 68.4783 155.9752 -67.7273 -43.7501 43.7468 -179.9557 -155.979 -68.4929 67.756 68.5017 155.9878 -67.7633 -43.7421 43.744 179.9929 155.979 68.4922 -67.7792 -68.4809 -155.9677 67.7608 43.743 -43.7438 179.9847 179.9203 -60.0476 59.9287 59.9528 179.9849 -60.0388 -60.0563 59.9759 179.9521 59.7498 -60.2354 179.7497 179.6979 59.7127 -60.3022 -60.2631 179.7517 59.7368 68.5592 -68.5723 -155.3397 67.5289 -67.5562 155.3124 -68.6718 68.5164 155.2367 -67.5751 67.4517 -155.3601 68.6788 -68.5068 -155.2214 67.593 -67.4389 155.3755 156.3137 67.0997 -68.5213 -67.1133 -156.3274 68.0517 -156.4041 -67.0421 67.4284 66.9779 156.3398 -69.1897 156.4033 67.0815 -67.1814 -66.9894 -156.3112 69.4259 -86.692 -176.9804 92.844 3.0976 33.6855 -56.6028 -146.7784 123.4751 152.4929 62.2045 -27.9711 -117.7175 85.563 -154.437 -34.437 175.9069 -64.0931 55.9069 -93.8701 26.1299 146.1299 -4.1869 115.8131 -124.1869 -68.0523 68.111 156.3542 -67.4825 67.4917 -156.345 68.0372 -68.1267 -156.3594 67.4768 -67.4981 156.338 -68.0657 68.084 156.3537 -67.4966 67.4962 -156.3541 -155.6408 -65.6864 65.6685 155.623 155.6374 65.6861 -65.6703 -155.6216 -155.6287 -65.6821 65.6722 155.6189 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|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 42 1.00e+00 60 F Berny optimization. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00042 0.00542 0.00825 0.02256 0.02258 0.02258 0.02312 0.02338 0.02341 0.02537 0.02543 0.02548 0.02657 0.02950 0.02960 0.02975 0.02977 0.02978 0.02990 0.03019 0.03021 0.03028 0.03083 0.03088 0.03089 0.03089 0.03091 0.03140 0.03224 0.03226 0.03227 0.04074 0.04268 0.04738 0.04790 0.04988 0.04996 0.05249 0.05269 0.05273 0.05541 0.06451 0.06915 0.06946 0.07513 0.07567 0.07567 0.07741 0.07745 0.07757 0.07903 0.08784 0.08785 0.09536 0.09546 0.10161 0.12511 0.12987 0.13501 0.13649 0.13757 0.13837 0.14413 0.14799 0.16116 0.16490 0.19597 0.20020 0.20591 0.20592 0.20765 0.21000 0.21432 0.23425 0.23456 0.23791 0.23792 0.23874 0.23886 0.24507 0.24799 0.25279 0.25747 0.25754 0.25767 0.25795 0.26021 0.26292 0.27323 0.27576 0.29034 0.31817 0.33014 0.33564 0.33565 0.33566 0.33566 0.33566 0.33646 0.33775 0.33775 0.33776 0.33776 0.33776 0.33838 0.33857 0.33865 0.33879 0.33903 0.33945 0.34027 0.34799 0.40259 0.47359 0.48108 0.51579 0.55018 0.55120 0.57605 0.00008 0.00042 0.00542 0.00825 0.02256 0.02258 0.02258 0.02312 0.02338 0.02341 0.02537 0.02543 0.02548 0.02657 0.02950 0.02960 0.02975 0.02977 0.02978 0.02990 0.03019 0.03021 0.03028 0.03083 0.03088 0.03089 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R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 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2.91018 2.91017 2.05714 2.05713 2.91003 2.05712 2.05716 2.49181 2.49404 2.49426 1.95655 2.03273 2.03279 2.03257 2.03270 1.29363 1.95658 2.03276 2.03282 2.03256 2.03263 1.29360 1.95648 2.03273 2.03279 2.03256 2.03281 1.29363 1.52627 1.52626 2.21719 1.52630 2.21707 2.21800 1.52563 1.52581 2.21688 1.52580 2.21814 2.21834 2.21342 2.21400 2.21497 1.53105 1.53093 1.53109 2.03399 2.03422 1.96881 2.03082 2.03111 2.03379 2.03298 2.03091 2.03096 1.96987 2.03407 2.03289 2.03103 2.03083 1.96978 1.55566 1.55599 2.20699 1.55388 2.19053 2.19424 1.59718 1.57580 1.60348 1.62702 1.58759 1.55519 1.53883 1.58366 1.49453 1.55318 1.54597 1.58586 2.19855 2.19848 2.19746 1.55389 1.55392 1.55394 2.02904 2.02883 1.97185 2.04384 2.04375 2.02900 2.02884 2.04390 2.04367 1.97187 2.02894 2.02880 2.04387 2.04392 1.97178 1.57187 1.57197 1.57199 1.93919 1.91565 1.91316 1.90149 1.90058 1.89310 3.14131 3.13408 3.13601 3.20066 3.20282 3.14095 3.13970 3.13306 3.21300 3.17156 3.13880 3.14199 -2.72052 -1.19232 1.18584 1.19204 2.72024 -1.18478 -0.76420 0.76400 -3.14102 2.72012 1.19238 -1.18558 -1.19219 -2.71993 1.18530 0.76388 -0.76386 3.14137 2.72050 1.19234 -1.18578 -1.19198 -2.72014 1.18493 0.76417 -0.76400 3.14107 -2.72016 -1.19241 1.18645 1.19216 2.71991 -1.18442 -0.76390 0.76385 -3.14047 -2.72038 -1.19222 1.18523 1.19229 2.72046 -1.18529 -0.76407 0.76410 3.14154 2.72004 1.19247 -1.18625 -1.19225 -2.71982 1.18465 0.76380 -0.76377 3.14069 3.14136 -1.04660 1.04735 1.04774 -3.14022 -1.04627 -1.04700 1.04822 -3.14101 1.04443 -1.04893 3.13882 3.13789 1.04453 -1.05089 -1.04961 3.14021 1.04478 1.19805 -1.19677 -2.71048 1.17788 -1.17787 2.71049 -1.19956 1.19524 2.70939 -1.17900 1.17693 -2.71145 1.19900 -1.19589 -2.70938 1.17892 -1.17681 2.71149 2.72501 1.17091 -1.19647 -1.17127 -2.72537 1.19043 -2.72579 -1.16955 1.18401 1.16879 2.72502 -1.20460 2.72597 1.17006 -1.18082 -1.16877 -2.72468 1.20762 -1.51300 -3.10074 1.59862 0.04365 0.58593 -1.00181 -2.58563 2.14257 2.66595 1.07822 -0.50561 -2.06059 1.52814 -2.65083 -0.57330 3.11824 -1.06073 1.01680 -1.57935 0.52486 2.60239 -0.02656 2.07765 -2.12800 -1.19266 1.19426 2.72534 -1.17093 1.17111 -2.72516 1.19253 -1.19440 -2.72542 1.17084 -1.17121 2.72504 -1.19331 1.19334 2.72533 -1.17121 1.17116 -2.72538 -2.71489 -1.14289 1.14261 2.71461 2.71483 1.14286 -1.14265 -2.71462 -2.71471 -1.14283 1.14264 2.71451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000268 0.000055 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.651249e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 18 23 23 23 23 23 28 28 28 28 29 29 29 30 30 30 31 31 31 39 39 39 2 3 10 11 5 6 10 11 8 9 10 11 28 12 13 14 15 18 16 17 18 18 19 20 18 21 22 23 24 25 26 27 39 29 30 31 34 32 33 34 34 35 36 34 37 38 40 41 42 1.0909 1.0909 1.5502 1.5507 1.0909 1.0909 1.5502 1.5507 1.0909 1.0909 1.5503 1.5505 1.4892 1.4775 1.5573 1.5557 1.5561 1.8348 1.0883 1.0884 1.536 1.5379 1.0883 1.0879 1.5376 1.0883 1.088 1.814 1.6212 1.6292 1.6198 1.6139 1.9282 1.554 1.554 1.554 1.8003 1.0886 1.0886 1.54 1.54 1.0886 1.0886 1.5399 1.0886 1.0886 1.3186 1.3198 1.3199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 13 13 14 12 12 16 16 17 12 12 18 18 19 12 12 18 18 21 13 13 13 14 14 15 18 18 18 18 24 24 24 25 25 26 26 27 10 10 10 29 29 30 28 28 32 32 33 28 28 34 34 35 28 28 34 34 37 29 29 30 23 23 23 40 40 41 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 29 29 29 29 29 30 30 30 30 30 31 31 31 31 31 34 34 34 39 39 39 39 39 39 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 28 7 28 28 4 7 12 7 12 12 13 14 15 14 15 15 16 17 17 18 18 19 20 19 20 20 21 22 21 22 22 14 15 23 15 23 23 24 25 26 27 25 27 39 26 39 27 39 39 29 30 31 30 31 31 32 33 33 34 34 35 36 35 36 36 37 38 37 38 38 30 31 31 40 41 42 41 42 42 112.1019 116.4667 116.4704 116.4578 116.4654 74.1194 112.1037 116.4685 116.4719 116.4571 116.4612 74.1179 112.0983 116.4669 116.4701 116.4568 116.4716 74.1196 87.4487 87.4483 127.0357 87.4508 127.0289 127.0822 87.4124 87.4222 127.0179 87.4219 127.0904 127.1017 126.8198 126.853 126.9085 87.7227 87.7161 87.7248 116.539 116.552 112.8042 116.3576 116.3739 116.5275 116.4812 116.3627 116.3653 112.8652 116.5435 116.4759 116.3695 116.358 112.86 89.133 89.1514 126.4514 89.0307 125.5083 125.7205 91.512 90.2866 91.8726 93.2211 90.9624 89.106 88.1683 90.7368 85.6306 88.9904 88.5779 90.8629 125.9678 125.9634 125.905 89.0312 89.0332 89.0344 116.2554 116.2432 112.9785 117.1033 117.0982 116.253 116.2442 117.1068 117.0936 112.9799 116.2498 116.2414 117.1052 117.1078 112.9746 90.0617 90.0674 90.0687 111.107 109.7589 109.6162 108.9472 108.895 108.4665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 12 18 24 25 10 11 12 18 24 25 12 18 23 23 23 28 12 18 23 23 23 18 23 39 26 27 34 18 23 39 26 27 20 21 24 18 18 38 20 21 24 18 18 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5692 179.6803 183.3847 183.5077 179.9629 179.8916 179.5114 184.091 181.7169 179.8403 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 7 7 7 11 11 14 14 15 15 11 11 13 13 15 15 11 11 13 13 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 25 25 25 26 26 26 27 27 27 10 10 30 30 31 31 10 10 29 29 31 31 10 10 29 29 30 30 32 32 33 33 35 35 36 36 37 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 39 39 39 39 39 39 39 39 39 39 39 39 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 4 7 28 4 7 28 4 7 28 4 7 12 4 7 12 4 7 12 1 7 28 1 7 28 1 7 28 1 7 12 1 7 12 1 7 12 1 4 28 1 4 28 1 4 28 1 4 12 1 4 12 1 4 12 29 30 31 29 30 31 29 30 31 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 19 20 19 20 19 20 21 22 21 22 21 22 14 15 23 14 15 23 13 15 23 13 15 23 13 14 23 13 14 23 24 25 26 27 24 25 26 27 24 25 26 27 40 41 42 40 41 42 40 41 42 40 41 42 32 33 32 33 32 33 35 36 35 36 35 36 37 38 37 38 37 38 30 31 30 31 29 31 29 31 29 30 29 -155.8741 -68.3145 67.944 68.2988 155.8583 -67.8831 -43.7853 43.7743 -179.9672 155.8515 68.3181 -67.9285 -68.3075 -155.8408 67.9126 43.7673 -43.766 179.9874 155.8729 68.3159 -67.9403 -68.2955 -155.8525 67.8913 43.7834 -43.7737 179.9701 -155.8536 -68.3199 67.9788 68.3056 155.8393 -67.862 -43.7681 43.7655 -179.9357 -155.8666 -68.3091 67.9086 68.3132 155.8706 -67.9117 -43.7781 43.7794 179.9971 155.8469 68.3235 -67.9671 -68.3107 -155.8341 67.8752 43.7624 -43.761 179.9483 179.9873 -59.965 60.0094 60.0318 -179.9205 -59.9462 -59.9883 60.0595 -179.9662 59.8367 -60.1036 179.8371 179.7836 59.8433 -60.2161 -60.1426 179.917 59.8577 68.6436 -68.5698 -155.2991 67.4876 -67.4869 155.2997 -68.7301 68.4817 155.2365 -67.5516 67.4334 -155.3547 68.6975 -68.5192 -155.2361 67.5473 -67.4261 155.3573 156.1316 67.0882 -68.5526 -67.109 -156.1524 68.2068 -156.1761 -67.0103 67.8387 66.9665 156.1324 -69.0186 156.1867 67.0396 -67.6562 -66.9654 -156.1125 69.1916 -86.6924 -177.6627 91.5907 2.497 33.5676 -57.4027 -148.1493 122.757 152.7441 61.7738 -28.9728 -118.0665 87.5539 -151.8834 -32.8495 178.6596 -60.7776 58.2562 -90.4925 30.0702 149.1041 -1.524 119.0388 -121.9274 -68.3344 68.426 156.1502 -67.0894 67.0998 -156.1399 68.3266 -68.4345 -156.1548 67.0841 -67.1055 156.1334 -68.3713 68.3735 156.1497 -67.1055 67.1025 -156.1527 -155.5516 -65.4828 65.4668 155.5356 155.5484 65.4809 -65.4688 -155.5363 -155.5412 -65.4795 65.4681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.22502239999983 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Gaussian 16 GINC-EXP-5-52 KEVINKWY Title Card Required ES64L-G16RevC.01 UwB97XD def2TZVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2TZVP 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 0 357.22502239999983 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Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 18 23 23 23 23 23 28 28 28 28 29 29 29 30 30 30 31 31 31 39 39 39 2 3 10 11 5 6 10 11 8 9 10 11 28 12 13 14 15 18 16 17 18 18 19 20 18 21 22 23 24 25 26 27 39 29 30 31 34 32 33 34 34 35 36 34 37 38 40 41 42 1.0909 1.0909 1.5502 1.5507 1.0909 1.0909 1.5502 1.5507 1.0909 1.0909 1.5503 1.5505 1.4892 1.4775 1.5573 1.5557 1.5561 1.8348 1.0883 1.0884 1.536 1.5379 1.0883 1.0879 1.5376 1.0883 1.088 1.814 1.6212 1.6292 1.6198 1.6139 1.9282 1.554 1.554 1.554 1.8003 1.0886 1.0886 1.54 1.54 1.0886 1.0886 1.5399 1.0886 1.0886 1.3186 1.3198 1.3199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 13 13 14 12 12 16 16 17 12 12 18 18 19 12 12 18 18 21 13 13 13 14 14 15 18 18 18 18 24 24 24 25 25 26 26 27 10 10 10 29 29 30 28 28 32 32 33 28 28 34 34 35 28 28 34 34 37 29 29 30 23 23 23 40 40 41 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 29 29 29 29 29 30 30 30 30 30 31 31 31 31 31 34 34 34 39 39 39 39 39 39 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 28 7 28 28 4 7 12 7 12 12 13 14 15 14 15 15 16 17 17 18 18 19 20 19 20 20 21 22 21 22 22 14 15 23 15 23 23 24 25 26 27 25 27 39 26 39 27 39 39 29 30 31 30 31 31 32 33 33 34 34 35 36 35 36 36 37 38 37 38 38 30 31 31 40 41 42 41 42 42 112.1019 116.4667 116.4704 116.4578 116.4654 74.1194 112.1037 116.4685 116.4719 116.4571 116.4612 74.1179 112.0983 116.4669 116.4701 116.4568 116.4716 74.1196 87.4487 87.4483 127.0357 87.4508 127.0289 127.0822 87.4124 87.4222 127.0179 87.4219 127.0904 127.1017 126.8198 126.853 126.9085 87.7227 87.7161 87.7248 116.539 116.552 112.8042 116.3576 116.3739 116.5275 116.4812 116.3627 116.3653 112.8652 116.5435 116.4759 116.3695 116.358 112.86 89.133 89.1514 126.4514 89.0307 125.5083 125.7205 91.512 90.2866 91.8726 93.2211 90.9624 89.106 88.1683 90.7368 85.6306 88.9904 88.5779 90.8629 125.9678 125.9634 125.905 89.0312 89.0332 89.0344 116.2554 116.2432 112.9785 117.1033 117.0982 116.253 116.2442 117.1068 117.0936 112.9799 116.2498 116.2414 117.1052 117.1078 112.9746 90.0617 90.0674 90.0687 111.107 109.7589 109.6162 108.9472 108.895 108.4665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 11 12 18 24 25 10 11 12 18 24 25 10 12 18 23 23 23 28 12 18 23 23 23 28 18 23 39 26 27 34 18 23 39 26 27 34 20 21 24 18 18 38 20 21 24 18 18 38 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.9837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5692 179.6803 183.3847 183.5077 179.9629 179.8916 179.5114 184.091 181.7169 179.8403 180.0231 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 7 7 7 11 11 14 14 15 15 11 11 13 13 15 15 11 11 13 13 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 25 25 25 26 26 26 27 27 27 10 10 30 30 31 31 10 10 29 29 31 31 10 10 29 29 30 30 32 32 33 33 35 35 36 36 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 39 39 39 39 39 39 39 39 39 39 39 39 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 34 4 7 28 4 7 28 4 7 28 4 7 12 4 7 12 4 7 12 1 7 28 1 7 28 1 7 28 1 7 12 1 7 12 1 7 12 1 4 28 1 4 28 1 4 28 1 4 12 1 4 12 1 4 12 29 30 31 29 30 31 29 30 31 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 19 20 19 20 19 20 21 22 21 22 21 22 14 15 23 14 15 23 13 15 23 13 15 23 13 14 23 13 14 23 24 25 26 27 24 25 26 27 24 25 26 27 40 41 42 40 41 42 40 41 42 40 41 42 32 33 32 33 32 33 35 36 35 36 35 36 37 38 37 38 37 38 30 31 30 31 29 31 29 31 29 30 29 30 -155.8741 -68.3145 67.944 68.2988 155.8583 -67.8831 -43.7853 43.7743 -179.9672 155.8515 68.3181 -67.9285 -68.3075 -155.8408 67.9126 43.7673 -43.766 179.9874 155.8729 68.3159 -67.9403 -68.2955 -155.8525 67.8913 43.7834 -43.7737 179.9701 -155.8536 -68.3199 67.9788 68.3056 155.8393 -67.862 -43.7681 43.7655 -179.9357 -155.8666 -68.3091 67.9086 68.3132 155.8706 -67.9117 -43.7781 43.7794 179.9971 155.8469 68.3235 -67.9671 -68.3107 -155.8341 67.8752 43.7624 -43.761 179.9483 179.9873 -59.965 60.0094 60.0318 -179.9205 -59.9462 -59.9883 60.0595 -179.9662 59.8367 -60.1036 179.8371 179.7836 59.8433 -60.2161 -60.1426 179.917 59.8577 68.6436 -68.5698 -155.2991 67.4876 -67.4869 155.2997 -68.7301 68.4817 155.2365 -67.5516 67.4334 -155.3547 68.6975 -68.5192 -155.2361 67.5473 -67.4261 155.3573 156.1316 67.0882 -68.5526 -67.109 -156.1524 68.2068 -156.1761 -67.0103 67.8387 66.9665 156.1324 -69.0186 156.1867 67.0396 -67.6562 -66.9654 -156.1125 69.1916 -86.6924 -177.6627 91.5907 2.497 33.5676 -57.4027 -148.1493 122.757 152.7441 61.7738 -28.9728 -118.0665 87.5539 -151.8834 -32.8495 178.6596 -60.7776 58.2562 -90.4925 30.0702 149.1041 -1.524 119.0388 -121.9274 -68.3344 68.426 156.1502 -67.0894 67.0998 -156.1399 68.3266 -68.4345 -156.1548 67.0841 -67.1055 156.1334 -68.3713 68.3735 156.1497 -67.1055 67.1025 -156.1527 -155.5516 -65.4828 65.4668 155.5356 155.5484 65.4809 -65.4688 -155.5363 -155.5412 -65.4795 65.4681 155.5299 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00043 0.00175 0.00205 0.01229 0.01254 0.01308 0.01362 0.01702 0.01713 0.01881 0.01918 0.02128 0.02196 0.02507 0.02513 0.02580 0.02657 0.02739 0.02750 0.02767 0.02865 0.02871 0.03269 0.03291 0.03291 0.03298 0.03300 0.03305 0.03428 0.03431 0.03522 0.03556 0.03700 0.03850 0.04338 0.04347 0.04528 0.04543 0.04633 0.04646 0.04783 0.04797 0.04799 0.04801 0.04893 0.04895 0.05500 0.05586 0.05586 0.06754 0.06792 0.08658 0.08686 0.08990 0.09144 0.11279 0.11481 0.11640 0.12385 0.13052 0.13122 0.13364 0.13399 0.13670 0.14072 0.14085 0.14289 0.14431 0.14484 0.15197 0.15237 0.15327 0.16003 0.16232 0.18015 0.18117 0.18750 0.20060 0.20118 0.22921 0.22941 0.22972 0.23462 0.23583 0.24113 0.26470 0.26730 0.26881 0.27444 0.27523 0.27889 0.28581 0.30033 0.30076 0.32465 0.33679 0.34050 0.34057 0.34310 0.34313 0.34319 0.34485 0.34706 0.34724 0.34731 0.34733 0.34830 0.34898 0.34904 0.34919 0.35035 0.35048 0.35351 0.35486 0.36544 0.38454 0.38584 0.44887 0.59444 Angle between quadratic step and forces= 83.81 degrees. 1 2 0.00045232 0.00000022 0.00000021 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 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.06150 2.06147 2.92942 2.93032 2.06150 2.06148 2.92940 2.93044 2.06147 2.06153 2.92961 2.93011 2.81409 2.79211 2.94286 2.93979 2.94055 3.46732 2.05668 2.05685 2.90253 2.90618 2.05656 2.05592 2.90563 2.05667 2.05597 3.42805 3.06357 3.07883 3.06090 3.04977 3.64376 2.93668 2.93668 2.93672 3.40211 2.05711 2.05711 2.91018 2.91017 2.05714 2.05713 2.91003 2.05712 2.05716 2.49181 2.49404 2.49426 1.95655 2.03273 2.03279 2.03257 2.03270 1.29363 1.95658 2.03276 2.03282 2.03256 2.03263 1.29360 1.95648 2.03273 2.03279 2.03256 2.03281 1.29363 1.52627 1.52626 2.21719 1.52630 2.21707 2.21800 1.52563 1.52581 2.21688 1.52580 2.21815 2.21834 2.21342 2.21400 2.21497 1.53105 1.53093 1.53109 2.03399 2.03422 1.96880 2.03082 2.03111 2.03379 2.03298 2.03091 2.03096 1.96987 2.03407 2.03289 2.03103 2.03083 1.96978 1.55566 1.55598 2.20699 1.55388 2.19053 2.19424 1.59719 1.57580 1.60348 1.62701 1.58759 1.55519 1.53883 1.58366 1.49454 1.55318 1.54598 1.58586 2.19855 2.19848 2.19746 1.55389 1.55392 1.55394 2.02904 2.02883 1.97185 2.04384 2.04375 2.02900 2.02884 2.04390 2.04367 1.97187 2.02894 2.02880 2.04387 2.04392 1.97178 1.57187 1.57197 1.57200 1.93918 1.91565 1.91316 1.90149 1.90058 1.89310 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-1.19225 -2.71982 1.18466 0.76380 -0.76377 3.14071 3.14128 -1.04669 1.04727 1.04766 -3.14031 -1.04635 -1.04708 1.04814 -3.14108 1.04466 -1.04872 3.13905 3.13813 1.04475 -1.05066 -1.04939 3.14042 1.04500 1.19803 -1.19679 -2.71049 1.17787 -1.17788 2.71048 -1.19955 1.19526 2.70939 -1.17899 1.17694 -2.71145 1.19900 -1.19589 -2.70938 1.17892 -1.17681 2.71150 2.72501 1.17090 -1.19653 -1.17127 -2.72538 1.19037 -2.72579 -1.16955 1.18404 1.16878 2.72502 -1.20458 2.72597 1.17006 -1.18080 -1.16877 -2.72468 1.20765 -1.51195 -3.09973 1.59968 0.04472 0.58692 -1.00085 -2.58463 2.14359 2.66695 1.07917 -0.50461 -2.05957 1.52758 -2.65136 -0.57383 3.11772 -1.06122 1.01631 -1.57992 0.52432 2.60186 -0.02715 2.07710 -2.12856 -1.19266 1.19426 2.72534 -1.17093 1.17111 -2.72516 1.19254 -1.19439 -2.72542 1.17084 -1.17121 2.72504 -1.19331 1.19333 2.72533 -1.17121 1.17116 -2.72538 -2.71489 -1.14289 1.14261 2.71461 2.71483 1.14286 -1.14265 -2.71462 -2.71471 -1.14283 1.14264 2.71451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.002797 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.218192e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 4 4 4 4 7 7 7 7 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 18 23 23 23 23 23 28 28 28 28 29 29 29 30 30 30 31 31 31 39 39 39 2 3 10 11 5 6 10 11 8 9 10 11 28 12 13 14 15 18 16 17 18 18 19 20 18 21 22 23 24 25 26 27 39 29 30 31 34 32 33 34 34 35 36 34 37 38 40 41 42 1.0909 1.0909 1.5502 1.5507 1.0909 1.0909 1.5502 1.5507 1.0909 1.0909 1.5503 1.5505 1.4892 1.4775 1.5573 1.5557 1.5561 1.8348 1.0883 1.0884 1.536 1.5379 1.0883 1.0879 1.5376 1.0883 1.088 1.814 1.6212 1.6292 1.6198 1.6139 1.9282 1.554 1.554 1.554 1.8003 1.0886 1.0886 1.54 1.54 1.0886 1.0886 1.5399 1.0886 1.0886 1.3186 1.3198 1.3199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 3 3 10 5 5 5 6 6 10 8 8 8 9 9 10 1 1 1 4 4 7 1 1 1 4 4 7 11 11 11 13 13 14 12 12 16 16 17 12 12 18 18 19 12 12 18 18 21 13 13 13 14 14 15 18 18 18 18 24 24 24 25 25 26 26 27 10 10 10 29 29 30 28 28 32 32 33 28 28 34 34 35 28 28 34 34 37 29 29 30 23 23 23 40 40 41 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 29 29 29 29 29 30 30 30 30 30 31 31 31 31 31 34 34 34 39 39 39 39 39 39 3 10 11 10 11 11 6 10 11 10 11 11 9 10 11 10 11 11 4 7 28 7 28 28 4 7 12 7 12 12 13 14 15 14 15 15 16 17 17 18 18 19 20 19 20 20 21 22 21 22 22 14 15 23 15 23 23 24 25 26 27 25 27 39 26 39 27 39 39 29 30 31 30 31 31 32 33 33 34 34 35 36 35 36 36 37 38 37 38 38 30 31 31 40 41 42 41 42 42 112.1019 116.4667 116.4704 116.4578 116.4654 74.1194 112.1037 116.4685 116.4719 116.4571 116.4612 74.1179 112.0983 116.4669 116.4701 116.4568 116.4716 74.1196 87.4487 87.4483 127.0357 87.4508 127.0289 127.0822 87.4124 87.4222 127.0179 87.4219 127.0904 127.1017 126.8198 126.853 126.9085 87.7227 87.7161 87.7248 116.539 116.552 112.8042 116.3576 116.3739 116.5275 116.4812 116.3627 116.3653 112.8652 116.5435 116.4759 116.3695 116.358 112.86 89.133 89.1514 126.4514 89.0307 125.5083 125.7205 91.512 90.2866 91.8726 93.2211 90.9624 89.106 88.1683 90.7368 85.6306 88.9904 88.5779 90.8629 125.9678 125.9634 125.905 89.0312 89.0332 89.0344 116.2554 116.2432 112.9785 117.1033 117.0982 116.253 116.2442 117.1068 117.0936 112.9799 116.2498 116.2414 117.1052 117.1078 112.9746 90.0617 90.0674 90.0687 111.107 109.7589 109.6162 108.9472 108.895 108.4665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 11 12 18 24 25 10 11 12 18 24 25 12 18 23 23 23 28 12 18 23 23 23 18 23 39 26 27 34 18 23 39 26 27 20 21 24 18 18 38 20 21 24 18 18 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5692 179.6803 183.3847 183.5077 179.9629 179.8916 179.5114 184.091 181.7169 179.8403 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 10 10 10 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 7 7 7 11 11 14 14 15 15 11 11 13 13 15 15 11 11 13 13 14 14 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 13 13 13 13 14 14 14 14 15 15 15 15 24 24 24 25 25 25 26 26 26 27 27 27 10 10 30 30 31 31 10 10 29 29 31 31 10 10 29 29 30 30 32 32 33 33 35 35 36 36 37 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 28 28 28 28 28 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 23 23 39 39 39 39 39 39 39 39 39 39 39 39 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 34 34 4 7 28 4 7 28 4 7 28 4 7 12 4 7 12 4 7 12 1 7 28 1 7 28 1 7 28 1 7 12 1 7 12 1 7 12 1 4 28 1 4 28 1 4 28 1 4 12 1 4 12 1 4 12 29 30 31 29 30 31 29 30 31 13 14 15 13 14 15 13 14 15 16 17 16 17 16 17 19 20 19 20 19 20 21 22 21 22 21 22 14 15 23 14 15 23 13 15 23 13 15 23 13 14 23 13 14 23 24 25 26 27 24 25 26 27 24 25 26 27 40 41 42 40 41 42 40 41 42 40 41 42 32 33 32 33 32 33 35 36 35 36 35 36 37 38 37 38 37 38 30 31 30 31 29 31 29 31 29 30 29 -155.8741 -68.3145 67.944 68.2988 155.8583 -67.8831 -43.7853 43.7743 -179.9672 155.8515 68.3181 -67.9285 -68.3075 -155.8408 67.9126 43.7673 -43.766 179.9874 155.8729 68.3159 -67.9403 -68.2955 -155.8525 67.8913 43.7834 -43.7737 179.9701 -155.8536 -68.3199 67.9788 68.3056 155.8393 -67.862 -43.7681 43.7655 -179.9357 -155.8666 -68.3091 67.9086 68.3132 155.8706 -67.9117 -43.7781 43.7794 179.9971 155.8469 68.3235 -67.9671 -68.3107 -155.8341 67.8752 43.7624 -43.761 179.9483 179.9873 -59.965 60.0094 60.0318 -179.9205 -59.9462 -59.9883 60.0595 -179.9662 59.8367 -60.1036 179.8371 179.7836 59.8433 -60.2161 -60.1426 179.917 59.8577 68.6436 -68.5698 -155.2991 67.4876 -67.4869 155.2997 -68.7301 68.4817 155.2365 -67.5516 67.4334 -155.3547 68.6975 -68.5192 -155.2361 67.5473 -67.4261 155.3573 156.1316 67.0882 -68.5526 -67.109 -156.1524 68.2068 -156.1761 -67.0103 67.8387 66.9665 156.1324 -69.0186 156.1867 67.0396 -67.6562 -66.9654 -156.1125 69.1916 -86.6924 -177.6627 91.5907 2.497 33.5676 -57.4027 -148.1493 122.757 152.7441 61.7738 -28.9728 -118.0665 87.5539 -151.8834 -32.8495 178.6596 -60.7776 58.2562 -90.4925 30.0702 149.1041 -1.524 119.0388 -121.9274 -68.3344 68.426 156.1502 -67.0894 67.0998 -156.1399 68.3266 -68.4345 -156.1548 67.0841 -67.1055 156.1334 -68.3713 68.3735 156.1497 -67.1055 67.1025 -156.1527 -155.5516 -65.4828 65.4668 155.5356 155.5484 65.4809 -65.4688 -155.5363 -155.5412 -65.4795 65.4681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2TZVP (5D, 7F) 42 42 42 1.00e+00 60 F 0.000000 1.090897 0.000000 1.090883 1.809861 0.000000 2.142932 3.159581 2.470522 0.000000 3.159586 4.103215 3.561419 1.090898 0.000000 2.470480 3.561376 2.292813 1.090891 1.809888 0.000000 2.143003 2.470836 3.159553 2.143042 2.470917 3.159574 0.000000 3.159608 3.561718 4.103086 2.470862 2.293587 3.561752 1.090883 0.000000 2.470746 2.293387 3.561628 3.159642 3.561829 4.103072 1.090913 1.809837 0.000000 1.550182 2.258424 2.258309 1.550170 2.258436 2.258296 1.550284 2.258508 2.258414 0.000000 1.550657 2.258896 2.258826 1.550724 2.258974 2.258844 1.550549 2.258784 2.258825 1.868711 0.000000 2.710428 3.169197 3.169023 2.711342 3.170665 3.169823 2.711317 3.170570 3.170069 3.346231 1.477521 0.000000 3.566651 3.564259 4.074773 4.167043 4.646980 4.644512 3.570035 4.080474 3.567956 4.457236 2.714064 1.557296 0.000000 3.567835 4.077216 3.565911 3.567448 4.076531 3.565452 4.165663 4.644196 4.644571 4.456322 2.712994 1.555671 2.157024 0.000000 4.165939 4.643436 4.644666 3.571133 3.570626 4.080281 3.568870 3.568128 4.076740 4.458356 2.714011 1.556072 2.157172 2.156217 0.000000 4.080355 3.930988 4.783848 4.647271 4.992635 5.308374 3.576963 3.937640 3.365715 4.755950 3.176099 2.263678 1.088347 3.168873 2.476453 0.000000 3.572625 3.362152 3.929562 4.645398 5.308910 4.987369 4.084127 4.789582 3.936475 4.754877 3.175900 2.263901 1.088437 2.476634 3.169196 1.813134 0.000000 4.422162 4.716478 4.717151 4.424875 4.721310 4.719834 4.423790 4.720151 4.718195 5.181056 3.312347 1.834828 1.535955 1.537882 1.537592 2.242319 2.242579 0.000000 4.083541 4.787940 3.936255 3.574702 3.932245 3.365174 4.644883 4.987620 5.307400 4.755622 3.175411 2.262028 3.168741 1.088286 2.474649 4.106077 3.564853 2.244066 0.000000 3.571969 3.931729 3.360718 4.078443 4.783031 3.929355 4.643679 5.305956 4.988161 4.752093 3.173094 2.261217 2.475575 1.087945 3.167758 3.563873 2.293408 2.243825 1.813314 0.000000 4.646837 5.307915 4.990814 3.578975 3.369617 3.938214 4.083251 3.935620 4.786356 4.757987 3.176678 2.262620 3.168992 2.474943 1.088341 3.564728 4.106565 2.243926 2.291138 3.562839 0.000000 4.643504 4.985536 5.305992 4.084336 3.938358 4.788697 3.574024 3.365627 3.930770 4.755404 3.174456 2.261537 2.475653 3.167720 1.087970 2.293165 3.564040 2.243499 3.562574 4.104838 1.813326 0.000000 6.185437 6.401789 6.397553 6.183851 6.398813 6.395874 6.188819 6.403882 6.405379 6.995038 5.126333 3.648820 2.993464 2.982714 2.985276 3.410371 3.408310 1.814047 3.391070 3.399051 3.393362 3.403535 0.000000 6.148254 6.331949 6.113945 6.447367 6.878003 6.435125 6.691752 7.123382 6.896594 7.219213 5.415254 4.030370 3.404593 2.894036 3.920323 4.133501 3.347214 2.464580 3.309932 2.791297 4.287893 4.594167 1.621169 0.000000 6.539607 7.001760 6.615060 6.068808 6.136611 6.116153 6.562177 6.657824 7.024413 7.179042 5.376806 3.995487 3.960057 3.065544 3.112348 4.519692 4.492653 2.444335 2.907810 3.675147 2.960034 3.749559 1.629244 2.317619 0.000000 6.713768 6.937200 7.132943 6.437822 6.416800 6.855324 6.179051 6.138422 6.383429 7.234607 5.428612 4.041785 3.461810 3.905099 2.878639 3.430775 4.198128 2.471117 4.239939 4.593549 3.252291 2.801083 1.619758 3.239150 2.312125 0.000000 6.343447 6.282466 6.676345 6.786637 7.114152 7.127360 6.325532 6.643750 6.263196 7.277531 5.469890 4.079636 2.842927 3.764978 3.728407 2.948087 2.986590 2.494862 4.503372 3.924797 4.470853 3.857871 1.613869 2.269608 3.241590 2.266289 0.000000 2.720562 3.177921 3.177426 2.720471 3.177813 3.177355 2.721203 3.178505 3.178396 1.489151 3.357862 4.835382 5.901703 5.900607 5.903222 6.132558 6.130962 6.670206 6.131931 6.127986 6.134935 6.132453 8.484185 8.676298 8.635389 8.692895 8.736516 0.000000 4.165575 4.645678 4.645184 3.561380 3.555760 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11.914617 11.750434 11.786138 12.683131 12.178504 12.027185 12.134429 11.947172 1.319790 2.147258 0.000000 8.483472 8.733327 8.467244 8.447161 8.665627 8.428275 8.761889 8.993807 9.022810 9.398190 7.554895 6.108232 5.536601 5.020861 5.477915 6.022082 5.676931 4.341155 5.087712 5.143123 5.566106 5.965728 2.677480 2.483235 2.666343 3.613443 3.465656 10.873206 11.905975 11.932081 11.696948 11.942424 12.134581 12.660708 11.991595 12.161833 11.743163 11.720917 1.319903 2.146650 2.141855 0.000000 0.9481626 0.0770372 0.0770188 1 -1717.44151440 0.7534 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-13 1.00D-09 XBig12= 1.63D+02 2.21D+00. AX will form 64 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.47D-13 1.00D-09 XBig12= 1.55D+01 8.12D-01. 126 vectors produced by pass 2 Test12= 1.47D-13 1.00D-09 XBig12= 5.18D-01 1.28D-01. 126 vectors produced by pass 3 Test12= 1.47D-13 1.00D-09 XBig12= 8.15D-03 1.89D-02. 126 vectors produced by pass 4 Test12= 1.47D-13 1.00D-09 XBig12= 1.22D-04 1.15D-03. 126 vectors produced by pass 5 Test12= 1.47D-13 1.00D-09 XBig12= 1.71D-06 1.47D-04. 126 vectors produced by pass 6 Test12= 1.47D-13 1.00D-09 XBig12= 2.14D-08 2.22D-05. 87 vectors produced by pass 7 Test12= 1.47D-13 1.00D-09 XBig12= 2.29D-10 2.51D-06. 18 vectors produced by pass 8 Test12= 1.47D-13 1.00D-09 XBig12= 2.26D-12 1.69D-07. 3 vectors produced by pass 9 Test12= 1.47D-13 1.00D-09 XBig12= 2.83D-14 1.58D-08. 3 vectors produced by pass 10 Test12= 1.47D-13 1.00D-09 XBig12= 1.80D-15 4.22D-09. 3 vectors produced by pass 11 Test12= 1.47D-13 1.00D-09 XBig12= 1.71D-14 1.28D-08. 3 vectors produced by pass 12 Test12= 1.47D-13 1.00D-09 XBig12= 7.22D-15 1.08D-08. 1 vectors produced by pass 13 Test12= 1.47D-13 1.00D-09 XBig12= 2.36D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1003 with 129 vectors. Isotropic polarizability for W= 0.000000 237.96 Bohr**3. 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7.15753 7.17324 7.17777 7.22072 7.31916 7.32145 7.38673 7.39655 7.46955 7.63999 7.66882 7.68579 8.32503 8.34159 8.34283 8.37486 8.38197 8.38261 8.42558 8.44338 8.45962 8.47695 8.48457 8.50961 8.54158 8.55464 8.63314 8.72427 8.72929 8.73762 8.78335 8.79071 8.79387 8.83137 8.83874 8.85440 8.89000 8.91258 8.93360 8.96136 8.98921 9.02420 9.04240 9.05935 9.06213 9.17891 9.18600 9.63464 9.63506 9.81221 20.91923 22.37547 22.39503 22.41673 22.58887 22.67306 22.67321 22.73008 22.75185 22.78250 22.80528 22.96866 23.43963 23.52569 23.58392 23.90692 24.56826 57.06644 57.13131 57.26661 57.31228 57.47180 57.59640 57.62245 0.4614 0.7898 0.4042 0.2617 -0.5565 0.7885 0.8477 -0.258 -0.4635 -0.0042 -0.0034 0.0076 -0.561 -0.457 1.018 -0.2 -0.163 0.363 -0.187 -0.153 0.34 1 C 13 0.3014 0.9404 -0.1575 0.7258 -0.1192 0.6775 -0.6183 0.3185 0.7185 -0.002 -0.0013 0.0034 -1.09 -0.71 1.8 -0.389 -0.253 0.642 -0.363 -0.237 0.6 2 H 1 0.4546 0.3521 0.8182 -0.2505 0.932 -0.2619 0.8548 0.0859 -0.5119 -0.002 -0.0013 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2347 18.4874 32.8423 34.1180 42.1017 65.4189 88.7329 94.5411 145.5969 150.1144 157.0520 242.9045 255.0442 298.8789 305.9105 322.2517 335.5004 338.5523 358.0065 364.5871 378.3643 380.0723 432.1959 437.5240 445.9201 447.2000 474.8381 478.4690 547.1697 547.5995 562.9684 566.2697 566.9008 573.5380 576.4488 578.5248 580.2394 601.5783 697.5188 752.9420 753.3454 784.6867 786.4902 795.1241 823.0011 823.7036 840.1587 851.2328 852.3797 879.0033 910.8965 914.0888 963.2425 964.5979 970.1306 973.1106 975.6887 1006.1691 1020.6940 1037.8622 1039.0163 1060.6685 1062.0407 1066.1368 1087.2520 1088.8951 1119.4911 1119.5427 1126.1221 1126.4551 1138.4728 1139.3306 1146.6316 1147.2044 1153.3263 1153.5070 1155.4605 1157.2534 1157.9193 1173.5540 1182.4557 1183.5963 1194.7515 1195.7601 1213.3416 1213.9813 1214.9702 1237.8910 1243.4273 1248.1664 1265.1188 1388.6547 1457.2938 1497.5407 1497.6453 1500.5355 1500.7236 1504.7909 1505.4711 1553.9048 1563.5213 1580.7513 3065.2365 3065.4905 3074.9485 3090.2161 3090.4187 3096.0786 3098.0165 3098.2847 3103.9909 3134.0156 3137.6751 3137.9565 3164.8798 3167.6569 3167.8681 3172.3488 3175.7239 3177.2646 6.0867 8.6027 6.6987 6.1449 2.8362 2.6892 6.6657 6.2803 5.1123 5.0793 7.7525 6.4586 6.1774 9.0977 9.3552 16.2775 6.5626 6.2993 13.0892 7.3031 4.3308 5.0777 5.8495 3.6378 5.6742 3.9320 5.5982 6.1273 1.8750 1.8766 15.5253 2.1125 2.0595 6.5997 2.8748 2.1408 4.0193 18.7679 14.7092 3.1738 3.1790 24.6661 25.1777 15.0443 2.9003 2.9053 2.7427 2.6275 2.6329 4.2637 4.4022 5.1913 3.2590 1.2430 1.2345 1.2090 1.0299 1.0096 1.0301 3.7224 3.6830 2.7816 2.7444 2.6379 2.2692 2.2393 1.3108 1.3100 1.3106 1.3111 1.4349 1.4324 1.4338 1.4391 1.6878 1.7078 12.9073 1.3966 1.3944 4.0043 1.5956 1.5931 2.1891 2.2079 3.1931 2.1695 2.6534 1.8497 13.1250 13.1298 1.8481 4.6490 2.8899 1.1091 1.1089 1.1023 1.1025 1.1064 1.1061 1.2015 1.2355 1.5792 1.0541 1.0542 1.0557 1.0540 1.0540 1.0547 1.0546 1.0555 1.0563 1.1134 1.1112 1.1112 1.1144 1.1130 1.1130 1.1141 1.1136 1.1135 0.0005 0.0017 0.0043 0.0042 0.0030 0.0068 0.0309 0.0331 0.0639 0.0674 0.1127 0.2245 0.2367 0.4788 0.5158 0.9959 0.4352 0.4254 0.9884 0.5720 0.3653 0.4322 0.6438 0.4103 0.6648 0.4633 0.7437 0.8265 0.3307 0.3315 2.8991 0.3991 0.3900 1.2791 0.5628 0.4222 0.7973 4.0018 4.2165 1.0601 1.0630 8.9483 9.1760 5.6039 1.1574 1.1614 1.1406 1.1217 1.1271 1.9410 2.1521 2.5557 1.7816 0.6814 0.6845 0.6746 0.5777 0.6022 0.6323 2.3624 2.3426 1.8438 1.8238 1.7666 1.5804 1.5644 0.9679 0.9674 0.9792 0.9802 1.0958 1.0955 1.1106 1.1159 1.3228 1.3388 10.1530 1.1020 1.1015 3.2492 1.3145 1.3149 1.8410 1.8600 2.7697 1.8838 2.3078 1.6700 11.9561 12.0519 1.7428 5.2820 3.6159 1.4655 1.4655 1.4624 1.4630 1.4761 1.4770 1.7093 1.7796 2.3250 5.8355 5.8366 5.8814 5.9300 5.9309 5.9566 5.9638 5.9696 5.9962 6.4435 6.4457 6.4468 6.5767 6.5802 6.5811 6.6062 6.6173 6.6229 0.0568 0.0629 0.7758 0.6258 0.0730 0.0066 0.2363 0.2421 0.1479 0.0110 1.9056 0.3372 0.4720 0.7443 1.7699 0.9062 2.5811 0.6509 5.2368 13.5620 1.0845 1.4365 0.6414 1.5234 1.1732 21.7651 0.0343 0.1697 0.6187 0.7760 0.6805 0.8373 0.7396 0.7268 0.6331 0.0836 1.0368 5.8344 532.6639 1.1090 1.0741 410.5207 413.4940 58.4005 0.0361 0.0580 11.2724 0.7157 0.7234 2.9424 5.7557 0.9754 0.0151 0.0002 0.0003 0.0052 0.0011 0.0022 0.0086 0.1102 0.0948 0.0154 0.0137 20.0740 0.4623 0.4935 1.3613 1.3107 0.4292 0.4738 0.9163 0.7942 0.1155 0.2649 1.8950 2.1503 327.1498 1.0282 0.8827 2.6529 0.9729 0.7969 1.4775 1.4475 3.0749 54.9724 27.7664 3.8159 346.5112 356.5951 197.2797 26.4457 0.4549 3.0454 3.0330 2.0843 1.9533 2.8704 2.8053 0.3042 1.0965 0.0383 72.8140 72.8678 0.0615 62.3244 61.7970 43.9335 43.6260 0.4064 1.7871 0.0505 64.8905 65.1131 0.0515 47.7015 47.5276 8.0142 26.2025 31.1783 -0.06 -0.09 -0.04 -0.09 -0.17 0.01 -0.09 -0.09 -0.14 0.03 0.09 -0.06 0.08 0.17 -0.03 0.00 0.10 -0.16 0.03 -0.00 0.11 0.09 0.07 0.16 0.01 -0.08 0.18 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.06 0.04 -0.02 0.02 -0.12 0.06 0.10 0.02 0.00 -0.07 0.13 -0.07 -0.13 0.01 0.01 0.03 -0.02 -0.00 0.09 -0.17 -0.07 -0.04 -0.16 0.09 0.17 -0.03 0.09 0.10 0.11 0.01 0.03 -0.03 0.11 0.12 0.13 -0.04 -0.11 0.09 -0.09 -0.06 -0.18 0.06 0.19 -0.15 -0.00 -0.02 0.01 0.06 0.08 0.07 -0.04 -0.12 0.09 -0.04 -0.02 -0.10 0.09 0.16 0.01 0.09 0.08 0.17 -0.01 -0.02 0.02 -0.09 -0.20 0.05 -0.01 -0.13 0.19 -0.09 -0.10 -0.15 -0.01 0.06 -0.17 -0.01 -0.03 0.03 -0.02 -0.09 0.07 -0.05 0.01 0.07 0.03 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