Gaussian 16 GINC-EXP-1-34 CLIN7 IRC7 ES64L-G16RevC.01 21-Jan-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 57 57 350 (6D, 7F) 6-31G(d,p) 114 114 114 114 114 114 114 114 114 114 114 114 C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6168,-.0606,-.825;-.6961,1.0383,-.95;.4023,.787,.0984;1.4317,-.298,-.2945;1.0146,-1.6239,.3471;-.4691,-1.924,.1726;.9039,1.73,.329;-.4526,1.4057,-1.9446;1.4094,-.4228,-1.3877;1.585,-2.4557,-.0712;1.2553,-1.5958,1.4151;-.6672,-2.3112,-.8326;-.7843,-2.7147,.8585;-2.6248,-.4461,-1.8212;-2.6703,.24,-2.666;-2.3429,-1.4369,-2.204;-3.612,-.5772,-1.3704;2.8704,.1254,.0761;2.8583,.4324,1.1326;3.8698,-1.0224,-.0694;4.8818,-.6681,.1379;3.6708,-1.8467,.6187;3.8665,-1.4208,-1.0896;3.3345,1.3141,-.7683;2.6713,2.181,-.7;4.325,1.6464,-.4505;3.406,1.0321,-1.8238;-1.6852,2.0396,-.1384;-2.7319,1.9949,-.4505;-1.3186,3.0292,-.4236;-.5862,.4078,1.2193;-.1518,.0694,2.1593;-1.4477,1.6712,1.3334;-.8921,2.4584,1.8466;-2.3766,1.5162,1.8829;-1.4253,-.6895,.5014;-2.6917,-1.1795,1.1935;-3.4366,-.3893,1.3131;-3.1543,-2.001,.6409;-2.4394,-1.5546,2.1876; g16 Output=/home/clin7/P02/QM/sesqui/5–7/CL_P02_sesqui_IRC5.log nprocshared=8 mem=16GB # opt=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 1/8=5,9=1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 IRC 7 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 14 14 14 18 18 18 20 20 20 24 24 24 28 28 28 31 31 31 33 33 36 37 37 37 2 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 36 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.439 1.4687 1.4804 1.5391 1.0879 1.6247 1.5464 1.0927 1.5418 1.5308 1.1005 1.5448 1.5238 1.0919 1.0952 1.0952 1.0931 1.5957 1.0893 1.099 1.0932 1.1003 1.5288 1.5301 1.0921 1.092 1.0953 1.0937 1.092 1.0949 1.0931 1.0933 1.5356 1.0895 1.5334 1.5568 1.0916 1.0904 1.5241 1.0925 1.0928 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 14 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 10 5 5 5 12 12 13 1 1 1 15 15 16 4 4 4 19 19 20 18 18 18 21 21 22 18 18 18 25 25 26 2 2 2 29 29 30 3 3 3 32 32 33 28 28 28 31 31 34 1 1 1 6 6 31 36 36 36 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 14 36 36 3 8 28 8 28 28 4 7 31 7 31 31 5 9 18 9 18 18 6 10 11 10 11 11 12 13 36 13 36 36 15 16 17 16 17 17 19 20 24 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 29 30 33 30 33 33 32 33 36 33 36 36 31 34 35 34 35 35 6 31 37 31 37 37 38 39 40 39 40 40 125.4898 108.6336 125.8052 105.8238 118.7235 92.161 121.2108 101.2322 112.6337 114.6186 109.2917 94.4647 110.7029 116.0393 110.6788 108.6521 108.5685 111.5153 108.2118 112.9923 106.7533 112.8233 110.9123 109.0643 108.3436 109.3147 106.157 110.5399 110.5716 114.0439 105.5478 110.7482 104.9182 112.9197 107.2691 111.8156 107.9669 110.951 105.4942 107.2488 112.346 111.2864 107.9406 108.4512 109.4171 110.1282 112.8058 111.0838 107.1096 107.316 108.166 113.4139 110.5416 110.5954 106.8981 107.6915 107.4441 114.5229 102.9054 103.697 106.4765 114.3318 114.5382 116.6171 102.2206 100.5833 114.5646 113.1946 108.1959 102.3112 110.876 112.6646 110.0737 113.5121 107.4058 102.7982 100.5692 115.8474 108.5051 110.043 117.7161 112.5624 111.3315 109.3793 108.0825 107.8401 107.4567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 14 14 14 36 36 36 2 2 2 36 36 36 2 2 2 14 14 14 1 1 1 8 8 8 28 28 28 1 1 1 3 3 3 8 8 8 2 2 2 7 7 7 31 31 31 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 18 18 18 3 3 3 5 5 5 9 9 9 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 4 4 4 19 19 19 24 24 24 4 4 4 19 19 19 20 20 20 2 2 2 29 29 29 30 30 30 3 3 3 32 32 32 36 36 36 3 3 3 32 32 32 33 33 33 1 1 1 6 6 6 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 2 2 2 2 2 2 14 14 14 14 14 14 36 36 36 36 36 36 3 3 3 3 3 3 3 3 3 28 28 28 28 28 28 28 28 28 4 4 4 4 4 4 4 4 4 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 3 8 28 3 8 28 15 16 17 15 16 17 6 31 37 6 31 37 4 7 31 4 7 31 4 7 31 29 30 33 29 30 33 29 30 33 5 9 18 5 9 18 5 9 18 32 33 36 32 33 36 32 33 36 6 10 11 6 10 11 6 10 11 19 20 24 19 20 24 19 20 24 12 13 36 12 13 36 12 13 36 1 31 37 1 31 37 1 31 37 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 34 35 31 34 35 31 34 35 28 34 35 28 34 35 28 34 35 1 6 37 1 6 37 1 6 37 38 39 40 38 39 40 38 39 40 -163.3928 -23.0845 94.2916 19.5404 159.8487 -82.7752 -4.379 114.4478 -130.3528 172.1933 -68.9799 46.2196 -97.3824 14.5479 142.5798 85.5624 -162.5073 -34.4754 76.689 -158.3933 -44.652 -62.4029 62.5148 176.2561 172.2119 -62.8704 50.8709 -45.7301 -160.8397 79.5316 -152.3306 92.5598 -27.0689 76.7351 -38.3745 -158.0031 -96.616 20.859 138.1999 139.2123 -103.3128 14.0282 11.9977 129.4727 -113.1864 175.2052 -59.0398 52.3988 54.9933 -179.2517 -67.8131 -72.2332 53.5217 164.9603 46.1533 167.9114 -75.5225 -71.5486 50.2095 166.7756 170.4661 -67.7758 48.7903 51.2762 169.7238 -67.1895 -71.4561 46.9915 170.0782 169.7093 -71.8431 51.2436 78.962 -164.528 -46.5883 -44.2354 72.2746 -169.7857 -159.5038 -42.9938 74.9459 93.5179 -12.4072 -142.5107 -31.9223 -137.8475 92.049 -145.3478 108.727 -21.3765 176.3284 -64.0665 57.5743 -65.6324 53.9727 175.6135 52.1983 171.8034 -66.5558 56.1064 176.1408 -64.9909 -61.6343 58.4001 177.2684 -179.1449 -59.1106 59.7577 -9.0331 108.3038 -131.2847 116.3511 -126.3119 -5.9005 -120.3771 -3.0402 117.3713 42.7067 -75.2028 164.3793 169.794 51.8846 -68.5334 -62.8986 179.192 58.774 -43.0117 64.4505 -169.8107 -168.1758 -60.7136 65.0252 63.732 171.1942 -63.067 -56.0023 65.5373 -175.8586 -172.0261 -50.4865 68.1176 62.993 -175.4674 -56.8633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 350 A 350 A 595 350 1123.5961227229 40 1.00e+00 60 F Berny optimization. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00236 0.00366 0.00389 0.00423 0.00536 0.00605 0.00712 0.01314 0.01906 0.02142 0.02219 0.02589 0.02926 0.03046 0.03373 0.03515 0.03559 0.03699 0.04019 0.04224 0.04468 0.04653 0.04819 0.04842 0.04911 0.04979 0.05153 0.05290 0.05333 0.05366 0.05394 0.05458 0.05589 0.05621 0.05662 0.05718 0.05742 0.06581 0.06673 0.06780 0.06819 0.07213 0.07355 0.07651 0.08116 0.08248 0.08426 0.08662 0.09422 0.10375 0.10590 0.11296 0.14098 0.14668 0.15242 0.15792 0.15985 0.15992 0.16000 0.16000 0.16000 0.16001 0.16002 0.16017 0.16039 0.16089 0.16665 0.17539 0.17941 0.19363 0.19712 0.20756 0.22160 0.23381 0.24694 0.25055 0.26221 0.27535 0.27890 0.28054 0.29070 0.29188 0.29616 0.30039 0.30536 0.31501 0.33616 0.33706 0.33859 0.34213 0.34224 0.34262 0.34278 0.34379 0.34425 0.34444 0.34447 0.34461 0.34498 0.34562 0.34572 0.34583 0.34587 0.34624 0.34643 0.34781 0.34820 0.34836 0.34891 0.35019 0.35510 0.35877 0.37743 -4.97519851e-08 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 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 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 2.71975 2.77520 2.79713 2.90858 2.05623 3.06893 2.92200 2.06479 2.91317 2.89293 2.07948 2.91935 2.87984 2.06344 2.06989 2.06954 2.06593 3.01626 2.05851 2.07735 2.06503 2.07883 2.88920 2.89094 2.06391 2.06326 2.06966 2.06676 2.06364 2.06900 2.06583 2.06598 2.90186 2.05877 2.89754 2.94206 2.06287 2.06063 2.88059 2.06393 2.06480 2.06358 2.18847 1.89591 2.19768 1.84641 2.07190 1.60973 2.11514 1.76720 1.96594 2.00136 1.90729 1.64854 1.93184 2.02520 1.93159 1.89638 1.89530 1.94584 1.88924 1.97162 1.86316 1.96960 1.93598 1.90310 1.89070 1.90771 1.85300 1.92959 1.93018 1.99015 1.84232 1.93264 1.83095 1.96871 1.86931 1.95614 1.87958 1.93766 1.84505 1.87143 1.96120 1.94230 1.88381 1.89294 1.90971 1.92257 1.96848 1.93881 1.86943 1.87279 1.88793 1.97892 1.92923 1.93050 1.86626 1.87960 1.87507 1.99857 1.79708 1.81005 1.85821 1.99495 1.99887 2.03548 1.78444 1.75537 1.99952 1.97534 1.88836 1.78544 1.93523 1.96643 1.92106 1.98126 1.87464 1.79477 1.75548 2.02169 1.89340 1.92103 2.05399 1.96408 1.94302 1.90964 1.88672 1.88227 1.87502 -2.84700 -0.39969 1.64975 0.34304 2.79035 -1.44339 -0.11536 1.94955 -2.31768 2.96954 -1.24874 0.76721 -1.70114 0.25226 2.48618 1.48922 -2.84056 -0.60664 1.33707 -2.76578 -0.78088 -1.08905 1.09129 3.07619 3.00554 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1.89295 1.90969 1.92256 1.96848 1.93880 1.86943 1.87279 1.88793 1.97894 1.92924 1.93049 1.86626 1.87958 1.87507 1.99862 1.79691 1.81005 1.85817 1.99498 1.99900 2.03546 1.78445 1.75536 1.99952 1.97534 1.88837 1.78541 1.93523 1.96642 1.92109 1.98126 1.87466 1.79496 1.75545 2.02157 1.89341 1.92108 2.05392 1.96412 1.94300 1.90963 1.88671 1.88226 1.87503 -2.84709 -0.39939 1.64975 0.34288 2.79058 -1.44346 -0.11475 1.95034 -2.31697 2.97023 -1.24787 0.76801 -1.70109 0.25238 2.48611 1.48920 -2.84052 -0.60679 1.33711 -2.76575 -0.78077 -1.08941 1.09091 3.07590 3.00522 -1.09764 0.88734 -0.79742 -2.80668 1.38824 -2.65768 1.61625 -0.47202 1.34035 -0.66892 -2.75718 -1.68663 0.36468 2.41258 2.42917 -1.80270 0.24520 0.20932 2.26063 -1.97466 3.05798 -1.03004 0.91499 0.95908 -3.12893 -1.18390 -1.26089 0.93429 2.87931 0.80519 2.93047 -1.31820 -1.24996 0.87532 2.90983 2.97395 -1.18396 0.85056 0.89450 2.96162 -1.17300 -1.24694 0.82017 2.96873 2.96175 -1.25431 0.89425 1.37943 -2.86973 -0.81147 -0.77118 1.26285 -2.96208 -2.78297 -0.74895 1.30931 1.63066 -0.21850 -2.48851 -0.55865 -2.40781 1.60537 -2.53827 1.89576 -0.37426 3.07631 -1.11926 1.00364 -1.14706 0.94056 3.06346 0.90956 2.99717 -1.16312 0.97669 3.07198 -1.13669 -1.07784 1.01745 3.09198 -3.12871 -1.03342 1.04110 -0.15785 1.88989 -2.29153 2.03014 -2.20531 -0.10354 -2.10228 -0.05454 2.04722 0.74540 -1.31243 2.86894 2.96389 0.90606 -1.19576 -1.09774 3.12761 1.02580 -0.75011 1.12630 -2.96249 -2.93452 -1.05811 1.13629 1.11325 2.98967 -1.09913 -0.96600 1.15526 -3.05811 -2.99213 -0.87087 1.19894 1.11031 -3.05161 -0.98181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001641 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.458761e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 14 14 14 18 18 18 20 20 20 24 24 24 28 28 28 31 31 31 33 33 36 37 37 37 2 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 36 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.4392 1.4686 1.4802 1.5392 1.0881 1.624 1.5463 1.0926 1.5416 1.5309 1.1004 1.5449 1.5239 1.0919 1.0953 1.0952 1.0932 1.5961 1.0893 1.0993 1.0928 1.1001 1.5289 1.5298 1.0922 1.0918 1.0952 1.0937 1.092 1.0949 1.0932 1.0933 1.5356 1.0895 1.5333 1.5569 1.0916 1.0904 1.5243 1.0922 1.0926 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 10 5 5 5 12 12 13 1 1 1 15 15 16 4 4 4 19 19 20 18 18 18 21 21 22 18 18 18 25 25 26 2 2 2 29 29 30 3 3 3 32 32 33 28 28 28 31 31 34 1 1 1 6 6 31 36 36 36 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 14 36 36 3 8 28 8 28 28 4 7 31 7 31 31 5 9 18 9 18 18 6 10 11 10 11 11 12 13 36 13 36 36 15 16 17 16 17 17 19 20 24 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 29 30 33 30 33 33 32 33 36 33 36 36 31 34 35 34 35 35 6 31 37 31 37 37 38 39 40 39 40 40 125.3904 108.6279 125.9176 105.7913 118.7111 92.2309 121.1887 101.2531 112.6402 114.6696 109.2798 94.4546 110.6861 116.0354 110.6718 108.6543 108.5928 111.4885 108.2454 112.9655 106.7509 112.8495 110.9233 109.0398 108.329 109.3037 106.1688 110.5571 110.5911 114.0272 105.5571 110.7323 104.9056 112.7989 107.1035 112.0785 107.692 111.0198 105.7137 107.2252 112.3685 111.2856 107.9341 108.4573 109.4183 110.155 112.7854 111.0854 107.1104 107.3031 108.1701 113.3837 110.5366 110.6098 106.929 107.693 107.4337 114.5099 102.9653 103.7084 106.4677 114.3024 114.5268 116.6244 102.2411 100.5751 114.5639 113.1788 108.1948 102.2984 110.8805 112.6683 110.0686 113.5179 107.4092 102.8327 100.5818 115.8344 108.4839 110.0672 117.6848 112.5336 111.3269 109.4143 108.1009 107.8458 107.4309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 14 14 14 36 36 36 2 2 2 36 36 36 2 2 2 14 14 14 1 1 1 8 8 8 28 28 28 1 1 1 3 3 3 8 8 8 2 2 2 7 7 7 31 31 31 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 18 18 18 3 3 3 5 5 5 9 9 9 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 4 4 4 19 19 19 24 24 24 4 4 4 19 19 19 20 20 20 2 2 2 29 29 29 30 30 30 3 3 3 32 32 32 36 36 36 3 3 3 32 32 32 33 33 33 1 1 1 6 6 6 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 2 2 2 2 2 2 14 14 14 14 14 14 36 36 36 36 36 36 3 3 3 3 3 3 3 3 3 28 28 28 28 28 28 28 28 28 4 4 4 4 4 4 4 4 4 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 3 8 28 3 8 28 15 16 17 15 16 17 6 31 37 6 31 37 4 7 31 4 7 31 4 7 31 29 30 33 29 30 33 29 30 33 5 9 18 5 9 18 5 9 18 32 33 36 32 33 36 32 33 36 6 10 11 6 10 11 6 10 11 19 20 24 19 20 24 19 20 24 12 13 36 12 13 36 12 13 36 1 31 37 1 31 37 1 31 37 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 34 35 31 34 35 31 34 35 28 34 35 28 34 35 28 34 35 1 6 37 1 6 37 1 6 37 38 39 40 38 39 40 38 39 -163.1213 -22.9006 94.5237 19.6547 159.8754 -82.7003 -6.6095 111.7011 -132.7934 170.1419 -71.5475 43.958 -97.4681 14.4537 142.4475 85.3263 -162.752 -34.7582 76.6084 -158.4676 -44.741 -62.3978 62.5262 176.2528 172.2046 -62.8715 50.8551 -45.709 -160.8388 79.5159 -152.2936 92.5767 -27.0686 76.7805 -38.3492 -157.9945 -96.6381 20.8916 138.229 139.1806 -103.2897 14.0477 11.9942 129.5239 -113.1387 175.214 -59.0116 52.4292 54.9498 -179.2758 -67.835 -72.2437 53.5307 164.9715 46.1409 167.9067 -75.5211 -71.6097 50.1561 166.7283 170.402 -67.8322 48.7401 51.2495 169.6871 -67.2087 -71.4456 46.992 170.0962 169.6956 -71.8668 51.2374 79.0194 -164.4369 -46.5105 -44.1992 72.3445 -169.7291 -159.4678 -42.9241 75.0022 93.4445 -12.5018 -142.5666 -31.9929 -137.9391 91.9961 -145.4154 108.6384 -21.4264 176.2661 -64.1228 57.5099 -65.7148 53.8964 175.529 52.1203 171.7314 -66.6359 55.9706 176.0206 -65.1181 -61.7445 58.3055 177.1668 -179.2516 -59.2016 59.6596 -9.0197 108.3064 -131.2721 116.3383 -126.3357 -5.9142 -120.4363 -3.1103 117.3112 42.6902 -75.2154 164.362 169.8013 51.8957 -68.5269 -62.9139 179.1805 58.7579 -42.9777 64.5211 -169.7503 -168.1368 -60.6379 65.0907 63.7848 171.2836 -62.9878 -55.3731 66.1664 -175.242 -171.4501 -49.9106 68.681 63.6022 -174.8583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6168,-.0606,-.825;-.6961,1.0383,-.95;.4023,.7869,.0984;1.4317,-.298,-.2945;1.0146,-1.6239,.3471;-.4691,-1.924,.1726;.9039,1.73,.329;-.4526,1.4057,-1.9446;1.4094,-.4228,-1.3877;1.585,-2.4557,-.0712;1.2553,-1.5958,1.4151;-.6672,-2.3112,-.8326;-.7843,-2.7147,.8585;-2.6248,-.4461,-1.8212;-2.6703,.24,-2.666;-2.3429,-1.4369,-2.204;-3.612,-.5772,-1.3704;2.8704,.1254,.0761;2.8583,.4324,1.1326;3.8698,-1.0224,-.0694;4.8818,-.6681,.1379;3.6708,-1.8467,.6187;3.8665,-1.4208,-1.0896;3.3345,1.3141,-.7683;2.6712,2.181,-.7;4.325,1.6464,-.4505;3.406,1.0322,-1.8238;-1.6852,2.0396,-.1384;-2.7319,1.9949,-.4505;-1.3185,3.0292,-.4236;-.5862,.4078,1.2193;-.1518,.0694,2.1593;-1.4477,1.6712,1.3334;-.8921,2.4584,1.8466;-2.3766,1.5162,1.8829;-1.4253,-.6895,.5014;-2.6917,-1.1795,1.1935;-3.4366,-.3893,1.3131;-3.1543,-2.001,.6409;-2.4394,-1.5546,2.1876; 0.000000 1.439038 0.000000 2.376476 1.539127 0.000000 3.103400 2.596737 1.546352 0.000000 3.277465 3.419968 2.499774 1.530846 0.000000 2.405093 3.176002 2.848554 2.544655 1.523835 0.000000 3.300200 2.161979 1.092696 2.186292 3.355707 3.906555 0.000000 2.181544 1.087912 2.299523 3.029248 4.072243 3.945887 2.667267 0.000000 3.099254 2.599873 2.164769 1.100536 2.146565 2.866478 2.799417 2.668452 0.000000 4.068935 4.264259 3.455798 2.174644 1.091922 2.135809 4.259571 4.751031 2.428291 0.000000 3.952719 4.042360 2.852902 2.153634 1.095182 2.150693 3.516272 4.818126 3.042253 1.748502 0.000000 2.442720 3.351662 3.407222 2.957711 2.166245 1.095194 4.488699 3.885647 2.861175 2.381843 3.043049 0.000000 3.251289 4.166896 3.774524 3.475693 2.165097 1.093137 4.783832 4.994502 3.887176 2.558389 2.392065 1.742468 0.000000 1.468695 2.584941 3.790554 4.336802 4.397019 3.287267 4.670059 2.857054 4.057430 4.982314 5.181782 2.878897 3.964112 0.000000 2.142339 2.734792 4.169153 4.768649 5.111877 4.193513 4.895320 2.607181 4.326319 5.666354 5.952847 3.725910 4.970789 1.089265 0.000000 2.079230 3.226607 4.216966 4.380768 4.220878 3.065318 5.194849 3.423634 3.971689 4.584233 5.105922 2.335157 3.666096 1.099004 1.769985 0.000000 2.131993 3.359904 4.486992 5.164788 5.044948 3.751371 5.348273 3.774064 5.023801 5.676837 5.699864 3.459507 4.187222 1.093174 1.798078 1.744914 0.000000 4.580572 3.821849 2.555375 1.544835 2.564664 3.919469 2.550675 4.094512 2.139588 2.887243 2.713714 4.390643 4.694214 5.841535 6.183182 5.900720 6.678959 0.000000 4.909351 4.163958 2.688380 2.145986 2.871325 4.188836 2.479810 4.623748 3.030300 3.378111 2.600580 4.880444 4.821629 6.289749 6.710587 6.456004 7.010706 1.100310 0.000000 5.621270 5.086214 3.914801 2.553382 2.947444 4.438245 4.065825 5.300513 2.855023 2.697172 3.060741 4.777890 5.038464 6.751341 7.149054 6.582263 7.607176 1.528836 2.141111 0.000000 6.597578 5.933686 4.710096 3.496742 3.989068 5.496495 4.648790 6.090447 3.800719 3.756105 3.955189 5.868018 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C C H H H 0.229754 -0.203213 -0.116934 -0.077644 -0.265325 -0.265124 0.165869 0.192055 0.130508 0.172405 0.155811 0.156846 0.190585 -0.454010 0.203883 0.224454 0.215413 -0.136271 0.133104 -0.399502 0.157228 0.140795 0.139420 -0.395875 0.120930 0.162385 0.141524 -0.304345 0.189720 0.222783 -0.156732 0.172023 -0.239696 0.185934 0.169957 -0.053004 -0.409384 0.156203 0.164564 0.182905 1.00000 -10.50837 -10.43436 -10.43433 -10.42954 -10.42174 -10.40649 -10.40475 -10.40061 -10.39223 -10.38478 -10.37896 -10.37215 -10.36040 -10.33358 -10.32921 -1.10845 -0.98640 -0.98445 -0.95603 -0.90956 -0.89413 -0.88526 -0.84831 -0.81070 -0.79648 -0.77263 -0.75578 -0.72219 -0.69466 -0.68019 -0.67125 -0.64735 -0.63940 -0.61878 -0.60517 -0.59148 -0.58540 -0.57743 -0.56674 -0.55986 -0.55054 -0.54807 -0.54067 -0.52453 -0.52023 -0.51760 -0.51470 -0.50083 -0.49559 -0.48803 -0.48506 -0.47389 -0.46831 -0.45843 -0.43979 -0.43527 -0.43249 -0.24616 -0.06583 -0.04370 -0.02878 -0.02285 -0.01515 -0.00588 -0.00247 0.00378 0.01123 0.01303 0.02292 0.02436 0.03198 0.03329 0.03670 0.04721 0.05446 0.05938 0.06133 0.06739 0.06864 0.07353 0.07947 0.08471 0.09350 0.09664 0.10502 0.11163 0.11632 0.11979 0.12197 0.13486 0.13975 0.14496 0.16096 0.16689 0.17394 0.18144 0.20162 0.21103 0.21829 0.23168 0.34537 0.35788 0.36155 0.37686 0.39514 0.40208 0.41416 0.42340 0.44376 0.45294 0.45915 0.46575 0.48006 0.49349 0.50134 0.50562 0.50758 0.51650 0.52843 0.53668 0.54138 0.57060 0.57255 0.57500 0.58978 0.60825 0.61477 0.62495 0.62633 0.65095 0.65884 0.66438 0.67167 0.67606 0.68763 0.70445 0.70660 0.71862 0.72553 0.72900 0.73640 0.74915 0.75597 0.75937 0.76569 0.77937 0.78061 0.78805 0.79116 0.79950 0.80693 0.80732 0.81298 0.81697 0.82079 0.83154 0.84073 0.85010 0.85709 0.86303 0.86788 0.86861 0.88779 0.89881 0.91422 0.93393 0.94548 0.96725 0.97575 1.02749 1.04538 1.09768 1.12121 1.14019 1.17766 1.19945 1.22542 1.26989 1.27887 1.32635 1.32986 1.34383 1.37711 1.38621 1.39506 1.42577 1.43424 1.46024 1.47676 1.49834 1.51654 1.53046 1.54260 1.56423 1.56612 1.58407 1.59188 1.61344 1.62604 1.64280 1.66368 1.68378 1.70081 1.70831 1.72770 1.74150 1.74930 1.75226 1.75824 1.77275 1.77740 1.79012 1.80521 1.80913 1.83096 1.84701 1.85045 1.87059 1.87644 1.88676 1.88879 1.89602 1.91244 1.92441 1.93243 1.93999 1.95884 1.96618 1.97636 1.98509 1.98516 1.99840 2.00076 2.01291 2.02320 2.02965 2.03955 2.04478 2.04902 2.06503 2.06844 2.07552 2.09430 2.12094 2.12637 2.14859 2.16366 2.17548 2.18543 2.20214 2.22153 2.22409 2.24257 2.25608 2.26336 2.26782 2.28654 2.29941 2.31571 2.32092 2.33261 2.33759 2.35080 2.36773 2.38069 2.38996 2.39780 2.41922 2.42803 2.45283 2.45828 2.47152 2.48669 2.50601 2.52428 2.53631 2.54703 2.56270 2.56702 2.59112 2.59491 2.59933 2.61628 2.63225 2.64137 2.64911 2.65547 2.66498 2.67431 2.68365 2.68666 2.71049 2.71542 2.72678 2.73544 2.74396 2.75979 2.77256 2.79681 2.80354 2.81655 2.81919 2.82391 2.84727 2.85890 2.87199 2.87747 2.91532 2.94266 2.99646 3.06580 3.10122 3.11416 3.12941 3.16127 3.16602 3.22524 3.22927 3.23026 3.28173 3.28692 3.29176 3.29875 3.30904 3.33378 3.34576 3.35401 3.35664 3.37391 3.38678 3.41648 3.42366 3.44200 3.45381 3.46420 4.17145 4.23253 4.30638 4.37490 4.39928 4.40749 4.45540 4.48430 4.57201 4.60309 4.65362 4.67717 4.76792 4.80161 4.88534 1-A. 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 C C C C C C H H H H H H H C H H H C H C H H H C H H H C H H C H C H H C C H H H 0.229956 -0.203138 -0.117031 -0.077668 -0.265388 -0.264797 0.165891 0.191952 0.130419 0.172411 0.155829 0.156596 0.190651 -0.453927 0.204161 0.225245 0.214580 -0.136263 0.133129 -0.399531 0.157226 0.140825 0.139397 -0.395833 0.120864 0.162377 0.141567 -0.304543 0.189747 0.222680 -0.156733 0.171962 -0.239626 0.185878 0.170016 -0.053243 -0.409652 0.156260 0.164795 0.182959 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0855 0.4269 1.7096 5.3822 -67.4804 -78.0683 -80.1897 0.3529 4.9738 -0.1482 7.7657 -2.8221 -4.9436 0.3529 4.9738 -0.1482 22.4668 5.5727 10.8921 13.8091 -0.6962 11.1042 20.0937 -0.9163 -0.3726 -0.2429 -2436.4383 -916.6096 -541.3398 -19.3826 45.6185 11.4821 0.2036 28.3141 -1.1944 -582.3870 -502.7273 -244.0158 -4.5338 3.5343 -2.8800 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -586.3089766 7.603E-9 8.993E-6 6.1017304,-2.1028187,-3.9989117,0.0623758,3.2436206,-0.1771778 C01 [X(C15H25)] -2.0286364 0.1176983 -0.5954946 0.000010551 0.000035791 -0.000003640 0.000013370 -0.000032605 -0.000024546 0.000001197 0.000000220 0.000009139 -0.000018406 -0.000005344 0.000001477 -0.000001827 -0.000001657 0.000001672 -0.000019244 0.000015352 0.000008723 0.000001960 0.000003399 -0.000004084 -0.000006841 0.000004648 0.000005352 0.000001228 0.000001884 -0.000001209 0.000000043 0.000002095 -0.000000838 0.000000378 -0.000001342 -0.000004272 -0.000003255 -0.000000868 0.000001622 0.000004292 0.000000998 0.000000732 -0.000000504 -0.000011805 -0.000004346 -0.000003754 0.000004010 -0.000001076 -0.000003246 0.000003610 0.000004565 -0.000000531 0.000001939 0.000003234 0.000010354 0.000003640 -0.000003117 0.000000619 -0.000001120 0.000004969 0.000001958 -0.000001749 -0.000003121 -0.000001020 0.000000289 -0.000002901 0.000000429 -0.000002576 0.000000895 -0.000000981 -0.000000375 -0.000002896 0.000004060 -0.000004499 0.000005547 0.000000168 0.000001502 -0.000005204 -0.000001208 0.000000691 -0.000001363 -0.000001594 -0.000001006 -0.000001361 -0.000027277 0.000008634 0.000026533 0.000001861 0.000001176 -0.000001490 0.000007345 -0.000004250 -0.000002428 0.000005851 0.000007394 0.000005059 0.000000788 -0.000002016 -0.000000557 0.000005304 0.000006484 -0.000000142 -0.000001036 0.000003296 0.000000381 0.000003160 -0.000001682 0.000000052 0.000024937 -0.000040435 -0.000018351 -0.000006482 0.000000490 0.000003807 -0.000006403 0.000002503 0.000001013 -0.000000239 -0.000000283 -0.000000946 0.000003997 0.000003565 0.000003112 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6177,-.0606,-.824;-.6977,1.039,-.9493;.4018,.7866,.0978;1.4305,-.2988,-.2954;1.0136,-1.6243,.3472;-.4705,-1.9246,.1748;.9042,1.7292,.3278;-.4546,1.4065,-1.9442;1.4082,-.4239,-1.3885;1.5832,-2.4567,-.0711;1.2555,-1.5953,1.4151;-.6701,-2.3133,-.8294;-.7856,-2.7137,.8627;-2.6222,-.4472,-1.8232;-2.6904,.2602,-2.6488;-2.3093,-1.4159,-2.2381;-3.603,-.6207,-1.3737;2.8693,.1244,.075;2.8568,.4317,1.1312;3.8689,-1.0235,-.0695;4.8812,-.6691,.1366;3.6701,-1.8465,.6198;3.865,-1.4233,-1.0891;3.3336,1.3124,-.7696;2.6689,2.1784,-.7031;4.3232,1.6459,-.4504;3.4072,1.0298,-1.8248;-1.685,2.0404,-.137;-2.7321,1.9957,-.4479;-1.319,3.0303,-.4221;-.5856,.4084,1.2195;-.1506,.0696,2.1591;-1.4465,1.672,1.3346;-.8901,2.4588,1.8474;-2.375,1.5173,1.8849;-1.426,-.6887,.5025;-2.6928,-1.1765,1.1959;-3.4403,-.3877,1.3052;-3.1508,-2.0049,.65;-2.4427,-1.5412,2.1943; Gaussian 16 GINC-EXP-1-34 CLIN7 IRC 7 ES64L-G16RevC.01 114 C1[X(C15H25)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6177,-.0606,-.824;-.6977,1.039,-.9493;.4018,.7866,.0978;1.4305,-.2988,-.2954;1.0136,-1.6243,.3472;-.4705,-1.9245,.1748;.9042,1.7292,.3278;-.4546,1.4065,-1.9442;1.4082,-.4239,-1.3885;1.5832,-2.4567,-.0711;1.2555,-1.5953,1.4151;-.6701,-2.3133,-.8294;-.7856,-2.7137,.8627;-2.6222,-.4472,-1.8232;-2.6904,.2602,-2.6488;-2.3093,-1.4159,-2.2381;-3.603,-.6207,-1.3737;2.8693,.1244,.075;2.8568,.4317,1.1312;3.8689,-1.0235,-.0695;4.8812,-.6691,.1366;3.6701,-1.8465,.6198;3.865,-1.4233,-1.0891;3.3336,1.3124,-.7696;2.6689,2.1784,-.7031;4.3232,1.6459,-.4504;3.4072,1.0298,-1.8248;-1.685,2.0404,-.137;-2.7321,1.9957,-.4479;-1.319,3.0303,-.4221;-.5856,.4084,1.2195;-.1506,.0696,2.1591;-1.4465,1.672,1.3346;-.8901,2.4588,1.8474;-2.375,1.5173,1.8849;-1.426,-.6887,.5025;-2.6928,-1.1765,1.1959;-3.4403,-.3877,1.3052;-3.1508,-2.0049,.65;-2.4427,-1.5412,2.1943; IRC 7 Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 14 14 14 18 18 18 20 20 20 24 24 24 28 28 28 31 31 31 33 33 36 37 37 37 2 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 36 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.4392 1.4686 1.4802 1.5392 1.0881 1.624 1.5463 1.0926 1.5416 1.5309 1.1004 1.5449 1.5239 1.0919 1.0953 1.0952 1.0932 1.5961 1.0893 1.0993 1.0928 1.1001 1.5289 1.5298 1.0922 1.0918 1.0952 1.0937 1.092 1.0949 1.0932 1.0933 1.5356 1.0895 1.5333 1.5569 1.0916 1.0904 1.5243 1.0922 1.0926 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 14 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 10 5 5 5 12 12 13 1 1 1 15 15 16 4 4 4 19 19 20 18 18 18 21 21 22 18 18 18 25 25 26 2 2 2 29 29 30 3 3 3 32 32 33 28 28 28 31 31 34 1 1 1 6 6 31 36 36 36 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 14 36 36 3 8 28 8 28 28 4 7 31 7 31 31 5 9 18 9 18 18 6 10 11 10 11 11 12 13 36 13 36 36 15 16 17 16 17 17 19 20 24 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 29 30 33 30 33 33 32 33 36 33 36 36 31 34 35 34 35 35 6 31 37 31 37 37 38 39 40 39 40 40 125.3904 108.6279 125.9176 105.7913 118.7111 92.2309 121.1887 101.2531 112.6402 114.6696 109.2798 94.4546 110.6861 116.0354 110.6718 108.6543 108.5928 111.4885 108.2454 112.9655 106.7509 112.8495 110.9233 109.0398 108.329 109.3037 106.1688 110.5571 110.5911 114.0272 105.5571 110.7323 104.9056 112.7989 107.1035 112.0785 107.692 111.0198 105.7137 107.2252 112.3685 111.2856 107.9341 108.4573 109.4183 110.155 112.7854 111.0854 107.1104 107.3031 108.1701 113.3837 110.5366 110.6098 106.929 107.693 107.4337 114.5099 102.9653 103.7084 106.4677 114.3024 114.5268 116.6244 102.2411 100.5751 114.5639 113.1788 108.1948 102.2984 110.8805 112.6683 110.0686 113.5179 107.4092 102.8327 100.5818 115.8344 108.4839 110.0672 117.6848 112.5336 111.3269 109.4143 108.1009 107.8458 107.4309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 14 14 14 36 36 36 2 2 2 36 36 36 2 2 2 14 14 14 1 1 1 8 8 8 28 28 28 1 1 1 3 3 3 8 8 8 2 2 2 7 7 7 31 31 31 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 18 18 18 3 3 3 5 5 5 9 9 9 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 4 4 4 19 19 19 24 24 24 4 4 4 19 19 19 20 20 20 2 2 2 29 29 29 30 30 30 3 3 3 32 32 32 36 36 36 3 3 3 32 32 32 33 33 33 1 1 1 6 6 6 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 36 2 2 2 2 2 2 14 14 14 14 14 14 36 36 36 36 36 36 3 3 3 3 3 3 3 3 3 28 28 28 28 28 28 28 28 28 4 4 4 4 4 4 4 4 4 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 3 8 28 3 8 28 15 16 17 15 16 17 6 31 37 6 31 37 4 7 31 4 7 31 4 7 31 29 30 33 29 30 33 29 30 33 5 9 18 5 9 18 5 9 18 32 33 36 32 33 36 32 33 36 6 10 11 6 10 11 6 10 11 19 20 24 19 20 24 19 20 24 12 13 36 12 13 36 12 13 36 1 31 37 1 31 37 1 31 37 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 34 35 31 34 35 31 34 35 28 34 35 28 34 35 28 34 35 1 6 37 1 6 37 1 6 37 38 39 40 38 39 40 38 39 40 -163.1213 -22.9006 94.5237 19.6547 159.8754 -82.7003 -6.6095 111.7011 -132.7934 170.1419 -71.5475 43.958 -97.4681 14.4537 142.4475 85.3263 -162.752 -34.7582 76.6084 -158.4676 -44.741 -62.3978 62.5262 176.2528 172.2046 -62.8715 50.8551 -45.709 -160.8388 79.5159 -152.2936 92.5767 -27.0686 76.7805 -38.3492 -157.9945 -96.6381 20.8916 138.229 139.1806 -103.2897 14.0477 11.9942 129.5239 -113.1387 175.214 -59.0116 52.4292 54.9498 -179.2758 -67.835 -72.2437 53.5307 164.9715 46.1409 167.9067 -75.5211 -71.6097 50.1561 166.7283 170.402 -67.8322 48.7401 51.2495 169.6871 -67.2087 -71.4456 46.992 170.0962 169.6956 -71.8668 51.2374 79.0194 -164.4369 -46.5105 -44.1992 72.3445 -169.7291 -159.4678 -42.9241 75.0022 93.4445 -12.5018 -142.5666 -31.9929 -137.9391 91.9961 -145.4154 108.6384 -21.4264 176.2661 -64.1228 57.5099 -65.7148 53.8964 175.529 52.1203 171.7314 -66.6359 55.9706 176.0206 -65.1181 -61.7445 58.3055 177.1668 -179.2516 -59.2016 59.6596 -9.0197 108.3064 -131.2721 116.3383 -126.3357 -5.9142 -120.4363 -3.1103 117.3112 42.6902 -75.2154 164.362 169.8013 51.8957 -68.5269 -62.9139 179.1805 58.7579 -42.9777 64.5211 -169.7503 -168.1368 -60.6379 65.0907 63.7848 171.2836 -62.9878 -55.3731 66.1664 -175.242 -171.4501 -49.9106 68.681 63.6022 -174.8583 -56.2666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00178 0.00220 0.00260 0.00306 0.00344 0.00404 0.00546 0.01341 0.01623 0.01791 0.01794 0.02045 0.02339 0.02507 0.02937 0.03168 0.03388 0.03493 0.03624 0.03739 0.03814 0.03924 0.03979 0.04080 0.04135 0.04215 0.04389 0.04399 0.04503 0.04524 0.04571 0.04605 0.04686 0.04689 0.04816 0.04881 0.05005 0.05070 0.05450 0.05599 0.05905 0.06079 0.06880 0.06999 0.07187 0.07304 0.07639 0.08056 0.08922 0.08965 0.09545 0.10456 0.11518 0.12088 0.12256 0.12359 0.12485 0.12558 0.12748 0.13648 0.13923 0.13971 0.14944 0.14996 0.15102 0.15272 0.15324 0.17275 0.18102 0.18290 0.18952 0.19520 0.19688 0.20436 0.21540 0.22200 0.23431 0.25724 0.26151 0.26172 0.28358 0.28730 0.29589 0.29718 0.31094 0.31302 0.32003 0.32725 0.33529 0.33783 0.33937 0.34083 0.34222 0.34371 0.34415 0.34538 0.34569 0.34747 0.34796 0.34862 0.34904 0.34917 0.34968 0.35087 0.35128 0.35229 0.35347 0.35359 0.35451 0.35651 0.35777 0.35958 0.36456 Angle between quadratic step and forces= 68.93 degrees. 1 2 0.00030091 0.00000008 0.00000007 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 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 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 2.71975 2.77520 2.79713 2.90858 2.05623 3.06893 2.92200 2.06479 2.91317 2.89293 2.07948 2.91935 2.87984 2.06344 2.06989 2.06954 2.06593 3.01626 2.05851 2.07735 2.06503 2.07883 2.88920 2.89094 2.06391 2.06326 2.06966 2.06676 2.06364 2.06900 2.06583 2.06598 2.90186 2.05877 2.89754 2.94206 2.06287 2.06063 2.88059 2.06393 2.06480 2.06358 2.18847 1.89591 2.19768 1.84641 2.07190 1.60973 2.11514 1.76720 1.96594 2.00136 1.90729 1.64854 1.93184 2.02520 1.93159 1.89638 1.89530 1.94584 1.88924 1.97162 1.86316 1.96960 1.93598 1.90310 1.89070 1.90771 1.85300 1.92959 1.93018 1.99015 1.84232 1.93264 1.83095 1.96871 1.86931 1.95614 1.87958 1.93766 1.84505 1.87143 1.96120 1.94230 1.88381 1.89294 1.90971 1.92257 1.96848 1.93881 1.86943 1.87279 1.88793 1.97892 1.92923 1.93050 1.86626 1.87960 1.87507 1.99857 1.79708 1.81005 1.85821 1.99495 1.99887 2.03548 1.78444 1.75537 1.99952 1.97534 1.88836 1.78544 1.93523 1.96643 1.92106 1.98126 1.87464 1.79477 1.75548 2.02169 1.89340 1.92103 2.05399 1.96408 1.94302 1.90964 1.88672 1.88227 1.87502 -2.84700 -0.39969 1.64975 0.34304 2.79035 -1.44339 -0.11536 1.94955 -2.31768 2.96954 -1.24874 0.76721 -1.70114 0.25226 2.48618 1.48922 -2.84056 -0.60664 1.33707 -2.76578 -0.78088 -1.08905 1.09129 3.07619 3.00554 -1.09731 0.88759 -0.79777 -2.80717 1.38782 -2.65802 1.61577 -0.47244 1.34007 -0.66932 -2.75752 -1.68665 0.36463 2.41255 2.42916 -1.80275 0.24518 0.20934 2.26062 -1.97464 3.05806 -1.02995 0.91506 0.95906 -3.12895 -1.18394 -1.26089 0.93429 2.87930 0.80531 2.93052 -1.31809 -1.24983 0.87539 2.90996 2.97408 -1.18389 0.85067 0.89447 2.96160 -1.17301 -1.24696 0.82016 2.96874 2.96175 -1.25431 0.89426 1.37915 -2.86996 -0.81176 -0.77142 1.26265 -2.96233 -2.78324 -0.74917 1.30904 1.63091 -0.21820 -2.48826 -0.55838 -2.40749 1.60563 -2.53798 1.89610 -0.37396 3.07642 -1.11915 1.00374 -1.14694 0.94067 3.06356 0.90967 2.99728 -1.16302 0.97687 3.07214 -1.13653 -1.07764 1.01762 3.09214 -3.12853 -1.03326 1.04126 -0.15742 1.89030 -2.29113 2.03049 -2.20497 -0.10322 -2.10201 -0.05428 2.04747 0.74508 -1.31276 2.86866 2.96359 0.90575 -1.19602 -1.09805 3.12729 1.02552 -0.75010 1.12611 -2.96270 -2.93454 -1.05833 1.13605 1.11325 2.98946 -1.09934 -0.96644 1.15482 -3.05855 -2.99237 -0.87110 1.19871 1.11007 -3.05185 -0.98204 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 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0.00079 0.00077 0.00043 0.00043 0.00042 0.00048 0.00049 0.00047 2.71954 2.77522 2.79729 2.90857 2.05620 3.06936 2.92200 2.06479 2.91315 2.89294 2.07947 2.91941 2.87990 2.06344 2.06988 2.06953 2.06593 3.01592 2.05852 2.07733 2.06504 2.07885 2.88922 2.89093 2.06391 2.06327 2.06966 2.06677 2.06363 2.06900 2.06582 2.06598 2.90178 2.05877 2.89751 2.94214 2.06287 2.06062 2.88065 2.06395 2.06481 2.06359 2.18860 1.89594 2.19753 1.84649 2.07204 1.60943 2.11528 1.76715 1.96578 2.00126 1.90731 1.64860 1.93186 2.02514 1.93166 1.89644 1.89530 1.94582 1.88930 1.97154 1.86313 1.96977 1.93593 1.90303 1.89074 1.90764 1.85296 1.92967 1.93000 1.99020 1.84231 1.93259 1.83105 1.96879 1.86930 1.95604 1.87970 1.93762 1.84500 1.87142 1.96120 1.94232 1.88381 1.89297 1.90967 1.92255 1.96849 1.93879 1.86944 1.87279 1.88794 1.97897 1.92924 1.93048 1.86626 1.87956 1.87508 1.99861 1.79677 1.81007 1.85825 1.99507 1.99894 2.03545 1.78450 1.75535 1.99955 1.97531 1.88835 1.78542 1.93522 1.96642 1.92113 1.98122 1.87466 1.79511 1.75543 2.02153 1.89340 1.92106 2.05390 1.96415 1.94299 1.90960 1.88670 1.88227 1.87505 -2.84709 -0.39931 1.64979 0.34286 2.79064 -1.44344 -0.11483 1.95026 -2.31709 2.97017 -1.24791 0.76792 -1.70109 0.25240 2.48605 1.48917 -2.84053 -0.60688 1.33711 -2.76577 -0.78076 -1.08949 1.09081 3.07582 3.00526 -1.09762 0.88739 -0.79767 -2.80693 1.38810 -2.65793 1.61600 -0.47216 1.34013 -0.66913 -2.75728 -1.68660 0.36480 2.41268 2.42926 -1.80254 0.24535 0.20936 2.26075 -1.97456 3.05793 -1.03002 0.91500 0.95903 -3.12891 -1.18390 -1.26097 0.93427 2.87929 0.80501 2.93036 -1.31837 -1.25020 0.87516 2.90961 2.97374 -1.18409 0.85036 0.89455 2.96167 -1.17298 -1.24690 0.82022 2.96876 2.96179 -1.25427 0.89426 1.37980 -2.86938 -0.81114 -0.77085 1.26315 -2.96180 -2.78262 -0.74862 1.30962 1.63041 -0.21878 -2.48873 -0.55899 -2.40818 1.60505 -2.53860 1.89540 -0.37456 3.07626 -1.11931 1.00360 -1.14712 0.94050 3.06341 0.90951 2.99713 -1.16314 0.97653 3.07184 -1.13683 -1.07800 1.01730 3.09183 -3.12889 -1.03358 1.04094 -0.15768 1.89011 -2.29131 2.03036 -2.20503 -0.10327 -2.10193 -0.05414 2.04762 0.74527 -1.31258 2.86879 2.96380 0.90596 -1.19586 -1.09787 3.12747 1.02565 -0.75012 1.12644 -2.96240 -2.93450 -1.05794 1.13640 1.11329 2.98985 -1.09900 -0.96566 1.15561 -3.05778 -2.99194 -0.87067 1.19913 1.11055 -3.05137 -0.98157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001573 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.044898e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 14 14 14 18 18 18 20 20 20 24 24 24 28 28 28 31 31 31 33 33 36 37 37 37 2 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 36 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.4392 1.4686 1.4802 1.5392 1.0881 1.624 1.5463 1.0926 1.5416 1.5309 1.1004 1.5449 1.5239 1.0919 1.0953 1.0952 1.0932 1.5961 1.0893 1.0993 1.0928 1.1001 1.5289 1.5298 1.0922 1.0918 1.0952 1.0937 1.092 1.0949 1.0932 1.0933 1.5356 1.0895 1.5333 1.5569 1.0916 1.0904 1.5243 1.0922 1.0926 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 9 4 4 4 6 6 10 5 5 5 12 12 13 1 1 1 15 15 16 4 4 4 19 19 20 18 18 18 21 21 22 18 18 18 25 25 26 2 2 2 29 29 30 3 3 3 32 32 33 28 28 28 31 31 34 1 1 1 6 6 31 36 36 36 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 31 31 33 33 33 33 33 33 36 36 36 36 36 36 37 37 37 37 37 37 14 36 36 3 8 28 8 28 28 4 7 31 7 31 31 5 9 18 9 18 18 6 10 11 10 11 11 12 13 36 13 36 36 15 16 17 16 17 17 19 20 24 20 24 24 21 22 23 22 23 23 25 26 27 26 27 27 29 30 33 30 33 33 32 33 36 33 36 36 31 34 35 34 35 35 6 31 37 31 37 37 38 39 40 39 40 40 125.3904 108.6279 125.9176 105.7913 118.7111 92.2309 121.1887 101.2531 112.6402 114.6696 109.2798 94.4546 110.6861 116.0354 110.6718 108.6543 108.5928 111.4885 108.2454 112.9655 106.7509 112.8495 110.9233 109.0398 108.329 109.3037 106.1688 110.5571 110.5911 114.0272 105.5571 110.7323 104.9056 112.7989 107.1035 112.0785 107.692 111.0198 105.7137 107.2252 112.3685 111.2856 107.9341 108.4573 109.4183 110.155 112.7854 111.0854 107.1104 107.3031 108.1701 113.3837 110.5366 110.6098 106.929 107.693 107.4337 114.5099 102.9653 103.7084 106.4677 114.3024 114.5268 116.6244 102.2411 100.5751 114.5639 113.1788 108.1948 102.2984 110.8805 112.6683 110.0686 113.5179 107.4092 102.8327 100.5818 115.8344 108.4839 110.0672 117.6848 112.5336 111.3269 109.4143 108.1009 107.8458 107.4309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 14 14 14 36 36 36 2 2 2 36 36 36 2 2 2 14 14 14 1 1 1 8 8 8 28 28 28 1 1 1 3 3 3 8 8 8 2 2 2 7 7 7 31 31 31 2 2 2 4 4 4 7 7 7 3 3 3 9 9 9 18 18 18 3 3 3 5 5 5 9 9 9 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 4 4 4 19 19 19 24 24 24 4 4 4 19 19 19 20 20 20 2 2 2 29 29 29 30 30 30 3 3 3 32 32 32 36 36 36 3 3 3 32 32 32 33 33 33 1 1 1 6 6 6 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 36 36 36 36 36 36 36 36 2 2 2 2 2 2 14 14 14 14 14 14 36 36 36 36 36 36 3 3 3 3 3 3 3 3 3 28 28 28 28 28 28 28 28 28 4 4 4 4 4 4 4 4 4 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 36 36 36 36 36 36 36 36 36 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 3 8 28 3 8 28 15 16 17 15 16 17 6 31 37 6 31 37 4 7 31 4 7 31 4 7 31 29 30 33 29 30 33 29 30 33 5 9 18 5 9 18 5 9 18 32 33 36 32 33 36 32 33 36 6 10 11 6 10 11 6 10 11 19 20 24 19 20 24 19 20 24 12 13 36 12 13 36 12 13 36 1 31 37 1 31 37 1 31 37 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 31 34 35 31 34 35 31 34 35 28 34 35 28 34 35 28 34 35 1 6 37 1 6 37 1 6 37 38 39 40 38 39 40 38 39 -163.1213 -22.9006 94.5237 19.6547 159.8754 -82.7003 -6.6095 111.7011 -132.7934 170.1419 -71.5475 43.958 -97.4681 14.4537 142.4475 85.3263 -162.752 -34.7582 76.6084 -158.4676 -44.741 -62.3978 62.5262 176.2528 172.2046 -62.8715 50.8551 -45.709 -160.8388 79.5159 -152.2936 92.5767 -27.0686 76.7805 -38.3492 -157.9945 -96.6381 20.8916 138.229 139.1806 -103.2897 14.0477 11.9942 129.5239 -113.1387 175.214 -59.0116 52.4292 54.9498 -179.2758 -67.835 -72.2437 53.5307 164.9715 46.1409 167.9067 -75.5211 -71.6097 50.1561 166.7283 170.402 -67.8322 48.7401 51.2495 169.6871 -67.2087 -71.4456 46.992 170.0962 169.6956 -71.8668 51.2374 79.0194 -164.4369 -46.5105 -44.1992 72.3445 -169.7291 -159.4678 -42.9241 75.0022 93.4445 -12.5018 -142.5666 -31.9929 -137.9391 91.9961 -145.4154 108.6384 -21.4264 176.2661 -64.1228 57.5099 -65.7148 53.8964 175.529 52.1203 171.7314 -66.6359 55.9706 176.0206 -65.1181 -61.7445 58.3055 177.1668 -179.2516 -59.2016 59.6596 -9.0197 108.3064 -131.2721 116.3383 -126.3357 -5.9142 -120.4363 -3.1103 117.3112 42.6902 -75.2154 164.362 169.8013 51.8957 -68.5269 -62.9139 179.1805 58.7579 -42.9777 64.5211 -169.7503 -168.1368 -60.6379 65.0907 63.7848 171.2836 -62.9878 -55.3731 66.1664 -175.242 -171.4501 -49.9106 68.681 63.6022 -174.8583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 350 A 350 A 350 595 350 57 57 1123.6030690935 40 40 40 1.00e+00 60 F 0.000000 1.439231 0.000000 2.376141 1.539155 0.000000 3.102870 2.597423 1.546257 0.000000 3.277293 3.420909 2.499753 1.530872 0.000000 2.405837 3.177745 2.849076 2.545154 1.523944 0.000000 3.300057 2.161807 1.092638 2.185954 3.355337 3.906838 0.000000 2.181741 1.088108 2.299470 3.029930 4.073324 3.947956 2.666973 0.000000 3.099449 2.601453 2.164912 1.100412 2.146933 2.867970 2.799164 2.670042 0.000000 4.068652 4.265392 3.455839 2.174809 1.091928 2.135720 4.259305 4.752409 2.428659 0.000000 3.952748 4.042888 2.852631 2.153457 1.095338 2.150764 3.515404 4.818756 3.042326 1.748766 0.000000 2.443886 3.354558 3.408482 2.958945 2.166526 1.095151 4.489900 3.889186 2.863802 2.381771 3.043203 0.000000 3.252130 4.168219 3.774544 3.476151 2.165516 1.093242 4.783435 4.996414 3.888876 2.559092 2.392050 1.742625 0.000000 1.468572 2.583846 3.789057 4.333630 4.394890 3.286985 4.668942 2.854656 4.053809 4.979282 5.180823 2.877616 3.965347 0.000000 2.140820 2.732313 4.169189 4.778299 5.123112 4.203960 4.892742 2.609368 4.342137 5.682342 5.960488 3.743562 4.980186 1.089318 0.000000 2.077187 3.207003 4.202078 4.359808 4.215346 3.076078 5.177084 3.389937 3.940240 4.575051 5.107459 2.340302 3.690683 1.099286 1.767163 0.000000 2.134773 3.372812 4.492720 5.157763 5.028093 3.729677 5.360269 3.787786 5.015072 5.653711 5.686135 3.429761 4.161726 1.092766 1.798528 1.747353 0.000000 4.579962 3.822214 2.554904 1.544851 2.564302 3.919500 2.549705 4.095107 2.139481 2.887415 2.712507 4.391731 4.693965 5.838373 6.192532 5.877170 6.674212 0.000000 4.907787 4.163118 2.687136 2.145512 2.870351 4.187754 2.478214 4.623214 3.029735 3.377860 2.598726 4.880296 4.819982 6.286484 6.714779 6.438495 7.007920 1.100069 0.000000 5.621313 5.087377 3.914671 2.553785 2.947418 4.438667 4.065001 5.302090 2.855583 2.697829 3.059567 4.779430 5.038800 6.748449 7.164075 6.559488 7.595548 1.528901 2.140906 0.000000 6.597660 5.934722 4.710130 3.497304 3.989375 5.497113 4.648106 6.091742 3.801059 3.757014 3.954534 5.869657 6.067917 7.758290 8.120990 7.609231 8.617735 2.163584 2.509842 1.092175 0.000000 5.764990 5.464985 4.229358 2.872071 2.679680 4.165155 4.530060 5.845502 3.342673 2.281350 2.554621 4.599436 4.545730 6.893412 7.454999 6.641260 7.640333 2.196043 2.472530 1.091830 1.756878 0.000000 5.655727 5.186576 4.276177 2.796615 3.199031 4.543674 4.551051 5.234329 2.669168 2.703808 3.620805 4.628817 5.205940 6.601153 6.945447 6.280294 7.516393 2.177578 3.063863 1.095214 1.761785 1.771264 0.000000 5.138444 4.044516 3.102243 2.538262 3.905620 5.083398 2.698083 3.967280 2.665524 4.213990 4.188836 5.401701 5.986764 6.299020 6.397377 6.437569 7.226231 1.529818 2.148511 2.496618 2.672615 3.467392 2.805140 0.000000 4.837651 3.562669 2.778125 2.799383 4.278256 5.240291 2.092465 3.448604 2.971713 4.802276 4.552495 5.598181 6.190114 6.011991 6.015559 6.329101 6.900846 2.205577 2.539861 3.477548 3.702397 4.353461 3.814715 1.093682 0.000000 6.192480 5.082008 4.051694 3.489136 4.720606 6.009909 3.507421 5.011694 3.696181 4.948005 4.837016 6.383714 6.843262 7.382733 7.479554 7.520711 8.295519 2.169097 2.475137 2.734445 2.452617 3.710701 3.168322 1.092029 1.756193 0.000000 5.238375 4.197238 3.575980 2.830477 4.182229 5.269067 3.374563 3.882042 2.509919 4.307859 4.692329 5.365715 6.230197 6.207696 6.200958 6.231425 7.216036 2.172153 3.065706 2.740426 2.984269 3.783945 2.601621 1.094868 1.767122 1.762864 0.000000 2.211504 1.624006 2.445804 3.899154 4.576738 4.158482 2.648944 2.276364 4.148075 5.559578 4.926806 4.523705 4.940627 3.147955 3.238670 4.092709 3.505673 4.945486 4.982355 6.343282 7.108532 6.660174 6.611053 5.110405 4.392705 6.029312 5.459009 0.000000 2.368923 2.303358 3.403115 4.755562 5.269412 4.568499 3.727661 2.788000 4.886801 6.211883 5.680389 4.792181 5.261702 2.805575 2.803145 3.875899 2.908849 5.928837 6.014576 7.268519 8.087345 7.542605 7.458031 6.112496 5.410080 7.063977 6.365528 1.093188 0.000000 3.131259 2.151588 2.875039 4.319629 5.262903 5.062328 2.682884 2.387692 4.505883 6.217161 5.603524 5.398261 5.910100 3.969213 3.809549 4.903825 4.410508 5.121881 5.157778 6.593302 7.241583 7.054111 6.866848 4.971764 4.087542 5.809654 5.320438 1.093271 1.751540 0.000000 2.336910 2.261427 1.541583 2.619143 2.729462 2.558741 2.181642 3.320045 3.386656 3.818085 2.728090 3.407704 3.148766 3.759974 4.406280 4.272485 4.109536 3.650644 3.443610 4.853268 5.676252 4.853391 5.337843 4.487097 4.173875 5.330757 5.059318 2.390011 3.147584 3.179205 0.000000 3.326944 3.301752 2.251371 2.942895 2.740001 2.831343 2.687213 4.326373 3.906281 3.789719 2.302704 3.857358 3.135411 4.715338 5.440810 5.118834 4.987617 3.669711 3.198793 4.724194 5.473181 4.543029 5.376332 4.718256 4.537525 5.413867 5.426969 3.392712 4.143748 4.098021 1.089454 0.000000 2.773223 2.485444 2.393714 3.849415 4.229902 3.902914 2.557871 3.435818 4.467283 5.310415 4.240518 4.600863 4.460271 3.980522 4.405385 4.800372 4.152336 4.754747 4.483030 6.122883 6.852391 6.250615 6.608066 5.235038 4.620021 6.039545 5.826858 1.535597 2.221456 2.224213 1.533312 2.219642 0.000000 3.743455 3.142351 2.743485 4.193045 4.748295 4.710386 2.461951 3.958981 4.905398 5.827507 4.607189 5.476007 5.266501 4.991799 5.318867 5.806797 5.217170 4.766999 4.319875 6.200701 6.783716 6.390518 6.804766 5.099246 4.387471 5.754942 5.830442 2.178218 2.979216 2.379274 2.165963 2.520428 1.091623 0.000000 3.225141 3.327915 3.382138 4.747027 4.869972 4.289287 3.636375 4.285156 5.366173 5.940184 4.805135 4.994756 4.633885 4.203563 4.715272 5.060346 4.086238 5.720074 5.396151 7.018655 7.777527 7.032743 7.511966 6.298942 5.707535 7.094852 6.887237 2.199496 2.407990 2.954094 2.207818 2.668150 1.090438 1.758688 0.000000 1.480179 2.371340 2.383539 2.991342 2.617418 1.596136 3.362561 3.364498 3.417357 3.536926 2.974039 2.232622 2.154189 2.626398 3.525541 2.969868 2.874751 4.392434 4.471298 5.336169 6.317815 5.227260 5.573781 5.317535 5.142148 6.277891 5.632875 2.814957 3.132956 3.833743 1.556871 2.223953 2.503133 3.464524 2.770947 0.000000 2.545781 3.673007 3.825780 4.471696 3.828608 2.557524 4.704863 4.641286 4.905453 4.639878 3.976496 3.079868 2.472205 3.106662 4.104276 3.463633 2.782066 5.821185 5.778284 6.684349 7.664558 6.423984 6.948870 6.809953 6.603744 7.739598 7.155602 3.624993 3.573041 4.711969 2.636792 2.990553 3.112332 4.109750 2.798616 1.524340 0.000000 2.821786 3.826300 4.195139 5.127847 4.720605 3.529807 4.930726 4.763650 5.546632 5.604510 4.849818 3.992328 3.557238 3.234113 4.076269 3.858956 2.693914 6.448822 6.352571 7.464472 8.407890 7.290811 7.757097 7.285680 6.923925 8.215268 7.661271 3.325177 3.042353 4.377978 2.964862 3.429345 2.866845 3.860123 2.258306 2.189181 1.092186 0.000000 2.881518 4.223839 4.551742 4.979201 4.192671 2.723268 5.521815 5.063252 5.238218 4.809858 4.490902 2.904781 2.478305 2.970226 4.027920 3.065350 2.493127 6.411394 6.500696 7.124350 8.158464 6.822770 7.251446 7.420691 7.293775 8.390471 7.638130 4.374010 4.169599 5.464258 3.567638 3.947371 4.110069 5.144814 3.812129 2.174622 1.092646 1.768695 0.000000 3.461655 4.425507 4.231510 4.769052 3.919751 2.848658 5.038035 5.456085 5.377166 4.709332 3.779738 3.589018 2.427783 4.167620 5.173151 4.436212 3.863180 5.956779 5.753863 6.725229 7.657292 6.319682 7.112049 7.091785 6.954048 7.932849 7.548816 4.340158 4.424384 5.385850 2.863540 2.801699 3.472243 4.304827 3.074876 2.150043 1.092001 1.765315 1.761017 0.000000 C15H25(1+) C1 1 C1 1 C1 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;14;18;20;24;28;31;33;36;37;7;8;9;10;11;12;13;15;16;17;19;21;22;23;25;26;27;29;30;32;34;35;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0C0H0H0H0C0H0H0H0C0H0H0C0H0C0H0H0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5927,.0336,.8986;.69,1.1526,.8328;-.3647,.7785,-.2239;-1.4319,-.231,.2586;-1.0123,-1.6356,-.1824;.4559,-1.9306,.1;-.8369,1.689,-.6005;.4085,1.6522,1.7576;-1.4628,-.21,1.3584;-1.6172,-2.3972,.3139;-1.2038,-1.7453,-1.2553;.6009,-2.1852,1.1553;.7866,-2.8083,-.4615;2.5418,-.2306,1.9877;2.5858,.5791,2.715;2.1907,-1.1312,2.5112;3.5387,-.4757,1.6132;-2.8433,.159,-.2339;-2.7757,.3231,-1.3196;-3.8712,-.9457,.0121;-4.8656,-.608,-.2879;-3.6572,-1.8557,-.552;-3.9226,-1.2066,1.0745;-3.3223,1.4549,.4229;-2.6381,2.2952,.2751;-4.2893,1.7566,.0148;-3.4505,1.3159,1.5014;1.7337,2.0236,-.0556;2.7642,2.0063,.309;1.3748,3.0476,.0782;.666,.2411,-1.2366;.2683,-.2134,-2.1433;1.5563,1.4664,-1.4755;1.0402,2.1857,-2.1141;2.5061,1.2273,-1.9548;1.4501,-.7624,-.3411;2.7377,-1.3552,-.9016;3.5051,-.5983,-1.0777;3.1532,-2.11,-.2296;2.5268,-1.8459,-1.8541; 1.0325534 0.4593447 0.4071719 1 -586.308976595 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1908187582. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.12D+02 2.63D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 7.70D+00 3.44D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.68D-02 2.18D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.10D-04 7.58D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.38D-07 2.77D-05. 83 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.26D-10 8.04D-07. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.28D-13 2.97D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.00D-09 XBig12= 1.37D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 688 with 123 vectors. Isotropic polarizability for W= 0.000000 146.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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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 C C C C C C H H H H H H H C H H H C H C H H H C H H H C H H C H C H H C C H H H 0.229956 -0.203139 -0.117032 -0.077669 -0.265388 -0.264797 0.165891 0.191952 0.130419 0.172411 0.155829 0.156596 0.190651 -0.453927 0.204161 0.225245 0.214580 -0.136263 0.133129 -0.399531 0.157226 0.140825 0.139397 -0.395833 0.120864 0.162377 0.141567 -0.304543 0.189747 0.222680 -0.156732 0.171962 -0.239626 0.185878 0.170016 -0.053243 -0.409651 0.156260 0.164795 0.182959 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 18 20 24 28 31 33 36 37 C C C C C C C C C C C C C C C 0.229956 -0.011187 0.048859 0.052751 0.062852 0.082450 0.190060 -0.003133 0.037917 0.028975 0.107884 0.015230 0.116268 -0.053243 0.094362 1.00000 162.476 0.366 147.877 2.839 -1.404 130.109 202.804 1.273 220.001 5.421 -4.025 201.908 -7.0667 -0.0002 0.0003 0.0005 4.7354 12.0734 48.0645 72.3161 75.4463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.0249 72.3122 75.4368 138.4517 153.6306 174.8157 194.5281 224.4324 242.5384 255.5419 259.0343 271.0685 292.3545 308.5531 335.8919 376.3379 413.9107 423.6624 427.1989 465.9345 515.3611 534.6352 599.5943 628.5679 663.3168 672.5389 752.8233 781.7081 801.2228 828.4764 855.7890 869.1476 894.7587 924.6580 935.8365 938.8960 951.9294 970.4752 975.5692 979.8116 980.7048 1002.0263 1014.7896 1050.6807 1054.2922 1071.0081 1073.9031 1105.2150 1122.8654 1130.0774 1145.5334 1169.0305 1177.8796 1191.8779 1206.0543 1221.4445 1226.8333 1242.6595 1248.3734 1255.9765 1285.9486 1297.3860 1304.5539 1312.4885 1325.7374 1346.4749 1352.1137 1364.8683 1370.0356 1381.4096 1392.7277 1410.9708 1414.7538 1425.2247 1426.7357 1442.6110 1446.8464 1465.2897 1483.3910 1497.2011 1498.7545 1505.5307 1507.1303 1512.4134 1515.4755 1519.7994 1523.2081 1531.2080 1532.3192 3022.7500 3039.9567 3056.3768 3066.7723 3071.0350 3080.3357 3082.4002 3084.2350 3103.3052 3122.4476 3126.7348 3133.4271 3137.3171 3142.2129 3149.6371 3151.5598 3151.6413 3162.3860 3166.8366 3166.9834 3173.3979 3176.7787 3178.3430 3194.1010 3202.1701 2.0877 2.4918 1.3423 2.0984 2.5172 2.4607 2.0201 1.0462 2.3151 1.4484 1.4267 2.1772 2.2298 1.9417 2.4161 2.3294 2.5970 2.2758 2.9793 2.6587 3.4831 3.1962 2.5695 2.2133 3.2490 3.8101 2.7722 2.1597 1.6380 2.9082 2.2685 2.5094 2.1976 2.3265 1.5221 1.6038 2.0543 1.7735 1.4721 1.5691 1.6533 1.8471 2.0542 1.7388 1.8734 1.5056 1.6677 1.9114 2.2428 1.3801 1.5746 1.6219 2.3684 1.6328 1.7651 1.7693 1.4223 1.6238 1.4683 1.4517 1.4989 1.7014 1.4307 1.4540 1.3661 1.3624 1.3766 1.4371 1.4576 1.2691 1.3955 1.6924 1.6073 1.2860 1.3045 1.2304 1.6584 1.2227 1.0935 1.0937 1.0444 1.1778 1.0653 1.0855 1.0893 1.3054 1.0675 1.0676 1.0873 1.0820 1.0853 1.0470 1.0380 1.0394 1.0655 1.0368 1.0638 1.0607 1.0653 1.0841 1.0990 1.0871 1.1009 1.1005 1.0996 1.1052 1.1009 1.1032 1.1018 1.1031 1.0898 1.1053 1.0916 1.1055 0.0028 0.0077 0.0045 0.0237 0.0350 0.0443 0.0450 0.0310 0.0802 0.0557 0.0564 0.0943 0.1123 0.1089 0.1606 0.1944 0.2621 0.2407 0.3204 0.3401 0.5450 0.5383 0.5443 0.5152 0.8422 1.0154 0.9257 0.7776 0.6195 1.1761 0.9789 1.1169 1.0366 1.1720 0.7854 0.8330 1.0968 0.9841 0.8255 0.8876 0.9369 1.0927 1.2463 1.1310 1.2269 1.0175 1.1332 1.3756 1.6660 1.0384 1.2174 1.3060 1.9360 1.3666 1.5127 1.5552 1.2613 1.4774 1.3482 1.3492 1.4604 1.6873 1.4346 1.4757 1.4146 1.4553 1.4828 1.5773 1.6120 1.4269 1.5948 1.9851 1.8954 1.5391 1.5645 1.5087 2.0454 1.5467 1.4177 1.4445 1.3823 1.5729 1.4256 1.4630 1.4740 1.7765 1.4593 1.4747 1.5041 5.8248 5.9095 5.7627 5.7521 5.7755 5.9569 5.8037 5.9620 6.0183 6.1196 6.2448 6.3576 6.3045 6.4045 6.4323 6.4347 6.4679 6.4868 6.5188 6.5111 6.5450 6.4802 6.5787 6.5617 6.6789 0.9619 0.0430 1.2595 2.5112 0.2679 12.0933 1.2157 0.0292 0.4492 0.4136 0.4743 0.7852 0.2800 0.6225 0.2650 0.5759 0.3426 0.1965 5.8029 0.8356 5.4909 0.0528 22.8872 0.5387 0.2366 39.3328 33.6313 10.5441 13.7995 2.2169 13.4168 1.5314 2.2902 5.6210 0.5816 7.0491 4.1752 3.1932 0.3082 4.8799 2.4912 24.6104 2.8312 2.5763 2.4942 6.6722 9.6868 6.9501 2.3276 13.1905 1.2836 3.8798 2.0074 1.8456 5.0264 0.8807 3.7438 2.9818 3.3410 1.7849 10.3238 3.7286 1.4234 4.4856 7.0194 2.1334 4.7801 4.0776 8.3063 31.1508 7.3979 16.0537 2.4157 5.7892 21.6533 10.2056 21.5476 10.1503 25.0473 15.3251 0.7510 6.9648 11.5693 3.0258 0.6129 34.0599 4.4871 11.6269 15.5811 1.7317 25.7932 22.5601 20.9714 12.2427 6.9934 6.5937 14.7974 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