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 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:-1.5253,-.4643,-.6357;-.8354,.8525,-1.0913;.4031,.871,-.1802;1.4597,-.1986,-.4773;.8243,-1.5906,-.38;-.561,-1.654,-1.0174;.8581,1.8636,-.1763;-.6399,.8754,-2.164;1.763,-.0378,-1.5222;1.4593,-2.3373,-.8599;.7669,-1.8864,.6775;-.4863,-1.6092,-2.1088;-1.0598,-2.5946,-.767;-2.9249,-.7426,-1.1686;-2.9016,-.7612,-2.2601;-3.2958,-1.714,-.8341;-3.6449,.0194,-.8637;2.7307,-.0664,.3915;2.4299,-.1741,1.4446;3.7367,-1.1776,.0822;4.6469,-1.0379,.6692;3.3541,-2.1734,.3158;4.0232,-1.1629,-.9745;3.4095,1.2949,.2258;2.7912,2.1316,.5605;4.3305,1.3309,.8116;3.6807,1.4726,-.8198;-1.6494,2.0347,-.5503;-2.6885,2.0376,-.8804;-1.2009,2.9768,-.8714;-.4058,.667,1.1216;.0681,.6696,2.1008;-1.5129,1.8511,.9676;-1.045,2.6911,1.4872;-2.4553,1.6514,1.4839;-1.3705,-.3608,.8329;-2.1061,-1.1507,1.8259;-3.176,-1.1881,1.6051;-1.7514,-2.1876,1.7298;-1.9293,-.8258,2.8503; g16 Output=/home/clin7/P02/QM/sesqui/5–7/CL_P02_sesqui_IRC7.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 1 2 2 2 3 3 3 4 4 4 5 5 5 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 6 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.5548 1.5782 1.5233 1.4804 1.5376 1.0906 1.5339 1.5326 1.0919 1.5461 1.5332 1.0999 1.5452 1.5263 1.0913 1.0996 1.0949 1.0937 1.0919 1.0923 1.0918 1.1006 1.5304 1.5301 1.0921 1.0921 1.095 1.0929 1.0921 1.0947 1.0903 1.0916 1.535 1.0879 1.6283 1.4389 1.093 1.093 1.4667 1.093 1.1 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 6 6 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 1 1 1 5 5 12 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 31 36 36 36 38 38 39 1 1 1 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 37 37 37 37 37 37 6 14 36 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 5 12 13 12 13 13 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 31 37 37 38 39 40 39 40 40 107.2478 117.3759 100.6662 109.8217 103.2245 117.1219 101.1814 112.6784 108.3 115.9876 102.0713 115.202 115.5972 110.4065 94.355 110.352 115.5848 109.5708 109.6087 105.7963 113.4786 107.8937 112.5138 107.1482 112.7947 110.6203 109.0826 108.4231 110.0597 105.6136 114.9751 104.5899 108.316 110.6476 110.7405 107.1306 109.4672 111.5502 112.384 107.347 107.7634 108.1328 107.7444 111.4045 112.3425 107.5808 108.1704 109.419 110.2676 112.867 110.9348 107.0755 107.391 108.0758 113.3919 110.2056 110.9606 106.7181 107.9578 107.3372 113.6394 110.0853 102.0877 107.4667 112.6108 110.9475 121.9818 100.3778 106.0258 112.3075 118.3162 92.5598 103.9417 114.6006 114.3481 102.8799 114.1234 106.5544 108.6059 125.5597 125.8155 111.8769 106.6635 113.2454 105.4151 111.0417 108.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 14 14 14 36 36 36 2 2 2 14 14 14 36 36 36 2 2 2 6 6 6 36 36 36 2 2 6 6 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 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 32 32 33 33 1 1 1 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 36 36 36 36 36 36 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 14 14 14 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 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 37 37 37 37 37 37 3 8 28 3 8 28 3 8 28 5 12 13 5 12 13 5 12 13 15 16 17 15 16 17 15 16 17 31 37 31 37 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 1 12 13 1 12 13 1 12 13 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 37 1 37 1 37 38 39 40 38 39 40 -64.9149 59.6043 -171.767 170.9875 -64.4934 64.1354 42.6764 167.1956 -64.1757 59.395 -62.1517 -176.154 -172.0175 66.4358 -47.5665 -46.3907 -167.9375 78.0603 58.2035 176.8627 -61.5012 -64.5875 54.0717 175.7079 178.1645 -63.1763 58.4598 -14.2471 164.2426 96.4972 -85.0131 -142.7234 35.7664 69.3382 -164.5274 -51.7738 -52.9097 73.2247 -174.0217 -178.9722 -52.8378 59.9157 -58.2433 -178.8347 63.2865 -164.479 74.9296 -42.9492 68.9465 -51.6449 -169.5237 -57.8456 58.2426 175.4336 175.9923 -67.9195 49.2715 50.9822 167.0703 -75.7387 -176.3489 -51.6477 44.0824 62.5292 -172.7697 -77.0395 -62.8829 61.8182 157.5483 41.9529 163.581 -80.6678 -72.7991 48.8291 164.5803 169.2172 -69.1547 46.5965 60.7269 178.5061 -58.3192 -64.451 53.3282 176.5029 177.1263 -65.0945 58.0803 -46.1055 72.0896 -169.2723 -168.9685 -50.7735 67.8647 75.9667 -165.8383 -47.2001 177.1712 -63.1297 58.3286 -64.9509 54.7482 176.2065 52.3429 172.0419 -66.4997 63.5097 -176.9405 -58.1881 -55.2865 64.2633 -176.9843 -172.2088 -52.659 66.0934 8.605 120.0902 -116.4637 130.841 -117.6738 5.7723 -108.6558 2.8294 126.2755 27.7045 -92.0814 152.917 158.7876 39.0016 -76.0 -79.1013 161.1127 46.1111 -19.3514 162.1637 -160.6789 20.8362 82.2119 -96.273 -46.2782 68.5046 -172.6886 131.9566 -113.2606 5.5462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1129.4452921708 40 1.00e+00 60 F Berny optimization. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00354 0.00372 0.00455 0.00487 0.00518 0.00699 0.00841 0.01352 0.01696 0.02159 0.02314 0.02601 0.02902 0.03434 0.03477 0.03484 0.03587 0.03793 0.04161 0.04351 0.04594 0.04685 0.04864 0.04895 0.04944 0.05050 0.05248 0.05282 0.05354 0.05386 0.05404 0.05480 0.05543 0.05599 0.05613 0.05716 0.05722 0.06632 0.06890 0.06926 0.06971 0.07238 0.07380 0.07611 0.08143 0.08470 0.08673 0.08796 0.09327 0.10153 0.10551 0.11363 0.13560 0.15046 0.15151 0.15836 0.15924 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16065 0.16114 0.16335 0.17177 0.17510 0.21102 0.21410 0.21921 0.22656 0.24279 0.24954 0.25469 0.26542 0.27174 0.27861 0.28060 0.28171 0.29417 0.29520 0.30082 0.30807 0.31543 0.33620 0.33694 0.33716 0.33868 0.34239 0.34256 0.34275 0.34389 0.34457 0.34468 0.34480 0.34543 0.34549 0.34573 0.34577 0.34590 0.34616 0.34632 0.34648 0.34743 0.34791 0.34893 0.35048 0.35101 0.35574 0.35966 0.41155 -2.02363532e-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 2.93797 2.98246 2.87865 2.79743 2.90619 2.06101 2.89856 2.89586 2.06340 2.92151 2.89715 2.07854 2.92036 2.88423 2.06229 2.07787 2.06902 2.06672 2.06352 2.06415 2.06322 2.07967 2.89220 2.89155 2.06363 2.06340 2.06919 2.06508 2.06372 2.06873 2.06039 2.06292 2.90084 2.05574 3.07728 2.71895 2.06541 2.06548 2.77170 2.06585 2.07894 2.05821 1.87196 2.04884 1.75690 1.91664 1.80177 2.04381 1.76600 1.96668 1.89019 2.02433 1.78133 2.01071 2.01770 1.92682 1.64676 1.92617 2.01679 1.91278 1.91356 1.84646 1.98108 1.88360 1.96237 1.87004 1.96912 1.93062 1.90351 1.89235 1.92083 1.84327 2.00665 1.82542 1.89049 1.93125 1.93279 1.86972 1.91077 1.94672 1.96145 1.87359 1.88081 1.88727 1.88046 1.94372 1.96156 1.87772 1.88732 1.91009 1.92461 1.96985 1.93626 1.86864 1.87435 1.88633 1.97866 1.92331 1.93729 1.86234 1.88441 1.87332 1.98331 1.92138 1.78180 1.87563 1.96547 1.93639 2.12893 1.75205 1.85061 1.96013 2.06517 1.61500 1.81404 2.00009 1.99596 1.79543 1.99202 1.85962 1.89567 2.19145 2.19571 1.95237 1.86219 1.97612 1.84016 1.93750 1.88745 -1.13321 1.04007 -2.99799 2.98391 -1.12599 1.11913 0.74481 2.91809 -1.11997 1.03637 -1.08510 -3.07474 -3.00221 1.15951 -0.83013 -0.80999 -2.93146 1.36209 1.01722 3.08827 -1.07212 -1.12617 0.94488 3.06767 3.11076 -1.10138 1.02141 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0.00037 0.00037 0.00002 0.00003 0.00004 0.00004 0.00004 0.00006 0.00004 0.00005 0.00006 -0.00002 -0.00006 -0.00005 -0.00001 -0.00005 -0.00004 -0.00002 -0.00006 -0.00005 0.00004 0.00003 -0.00000 -0.00001 0.00003 0.00002 -0.00086 -0.00099 -0.00078 -0.00086 -0.00098 -0.00077 2.93797 2.98244 2.87864 2.79746 2.90618 2.06101 2.89856 2.89588 2.06340 2.92150 2.89716 2.07854 2.92035 2.88423 2.06229 2.07787 2.06902 2.06672 2.06352 2.06415 2.06322 2.07967 2.89219 2.89155 2.06363 2.06340 2.06919 2.06508 2.06372 2.06874 2.06039 2.06292 2.90082 2.05574 3.07732 2.71895 2.06541 2.06548 2.77170 2.06587 2.07893 2.05820 1.87195 2.04884 1.75689 1.91665 1.80182 2.04378 1.76600 1.96667 1.89019 2.02433 1.78133 2.01071 2.01770 1.92683 1.64677 1.92615 2.01677 1.91280 1.91356 1.84645 1.98109 1.88360 1.96237 1.87003 1.96913 1.93062 1.90351 1.89235 1.92081 1.84327 2.00664 1.82545 1.89050 1.93126 1.93277 1.86971 1.91078 1.94672 1.96144 1.87359 1.88081 1.88727 1.88045 1.94371 1.96154 1.87772 1.88733 1.91011 1.92461 1.96985 1.93625 1.86864 1.87436 1.88633 1.97863 1.92332 1.93730 1.86234 1.88442 1.87331 1.98332 1.92136 1.78181 1.87563 1.96547 1.93638 2.12895 1.75204 1.85062 1.96012 2.06518 1.61497 1.81403 2.00013 1.99595 1.79542 1.99201 1.85961 1.89568 2.19141 2.19576 1.95227 1.86226 1.97617 1.84007 1.93747 1.88755 -1.13324 1.04005 -2.99802 2.98388 -1.12601 1.11910 0.74482 2.91812 -1.11996 1.03640 -1.08509 -3.07473 -3.00218 1.15952 -0.83013 -0.80995 -2.93145 1.36209 1.01726 3.08831 -1.07209 -1.12612 0.94493 3.06772 3.11075 -1.10139 1.02140 -0.24890 2.86556 1.68412 -1.48460 -2.49125 0.62322 1.20972 -2.87180 -0.90346 -0.92401 1.27766 -3.03719 -3.12415 -0.92248 1.04586 -1.01694 -3.12160 1.10421 -2.87110 1.30742 -0.74996 1.20307 -0.90160 -2.95898 -1.00819 1.01875 3.06430 3.07298 -1.18327 0.86228 0.89089 2.91783 -1.31981 -3.07781 -0.90129 0.76904 1.09146 -3.01521 -1.34488 -1.09750 1.07901 2.74934 0.73071 2.85383 -1.40940 -1.27258 0.85054 2.87050 2.95195 -1.20812 0.81184 1.06911 3.12444 -1.00834 -1.11566 0.93967 3.09007 3.10086 -1.12699 1.02341 -0.80343 1.25951 -2.95309 -2.94805 -0.88510 1.18548 1.32697 -2.89328 -0.82269 3.09384 -1.10042 1.01951 -1.13237 0.95656 3.07649 0.91433 3.00327 -1.15999 1.11406 -3.08327 -1.01042 -0.95936 1.12649 -3.08384 -3.00001 -0.91416 1.15870 0.15068 2.09620 -2.03246 2.28408 -2.05359 0.10093 -1.89593 0.04958 2.20411 0.48322 -1.60730 2.66889 2.77109 0.68057 -1.32644 -1.38093 2.81174 0.80474 -0.33748 2.83132 -2.80440 0.36440 1.43512 -1.67926 -0.81172 1.19208 -3.01666 2.29818 -1.98121 0.09323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001636 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.011826e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 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 6 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.5547 1.5783 1.5233 1.4803 1.5379 1.0906 1.5338 1.5324 1.0919 1.546 1.5331 1.0999 1.5454 1.5263 1.0913 1.0996 1.0949 1.0937 1.092 1.0923 1.0918 1.1005 1.5305 1.5301 1.092 1.0919 1.095 1.0928 1.0921 1.0947 1.0903 1.0916 1.5351 1.0879 1.6284 1.4388 1.093 1.093 1.4667 1.0932 1.1001 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 6 6 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 1 1 1 5 5 12 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 31 36 36 36 38 38 39 1 1 1 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 37 37 37 37 37 37 6 14 36 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 5 12 13 12 13 13 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 31 37 37 38 39 40 39 40 40 107.2556 117.3899 100.6631 109.8156 103.234 117.1015 101.1842 112.6822 108.2998 115.9854 102.0628 115.2054 115.6056 110.3989 94.3524 110.3611 115.5533 109.5942 109.639 105.7944 113.5077 107.9222 112.4353 107.1451 112.8225 110.6161 109.0634 108.4235 110.0553 105.6114 114.9728 104.5891 108.3172 110.6527 110.7407 107.1269 109.4793 111.5389 112.3825 107.349 107.7623 108.1328 107.7421 111.3669 112.389 107.5854 108.1357 109.44 110.2718 112.8641 110.9393 107.0651 107.3922 108.0789 113.3686 110.1974 110.9984 106.7044 107.9685 107.3332 113.6352 110.087 102.0899 107.4656 112.6132 110.9467 121.979 100.3848 106.0324 112.3074 118.3255 92.5329 103.9369 114.5965 114.3602 102.8704 114.1341 106.5483 108.6141 125.5611 125.8047 111.8626 106.6958 113.2236 105.4334 111.0105 108.1427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 14 14 14 36 36 36 2 2 2 14 14 14 36 36 36 2 2 2 6 6 6 36 36 36 2 2 6 6 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 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 32 32 33 33 1 1 1 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 36 36 36 36 36 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 14 14 14 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 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 37 37 37 37 37 3 8 28 3 8 28 3 8 28 5 12 13 5 12 13 5 12 13 15 16 17 15 16 17 15 16 17 31 37 31 37 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 1 12 13 1 12 13 1 12 13 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 37 1 37 1 37 38 39 40 38 39 -64.9284 59.5918 -171.7723 170.9655 -64.5143 64.1216 42.6743 167.1945 -64.1696 59.3798 -62.1715 -176.1696 -172.0137 66.435 -47.5631 -46.4088 -167.9601 78.0417 58.2824 176.9448 -61.4282 -64.5246 54.1379 175.7648 178.2332 -63.1043 58.5226 -14.2591 164.1861 96.4952 -85.0596 -142.7378 35.7074 69.3123 -164.5406 -51.7644 -52.941 73.206 -174.0178 -179.0 -52.8529 59.9233 -58.2653 -178.8537 63.2665 -164.5006 74.911 -42.9688 68.9321 -51.6563 -169.5361 -57.7673 58.3681 175.5699 176.0665 -67.7982 49.4036 51.0416 167.177 -75.6212 -176.3463 -51.6409 44.0642 62.5355 -172.7591 -77.0541 -62.8843 61.8211 157.5262 41.8678 163.5129 -80.7522 -72.9131 48.732 164.4669 169.1347 -69.2202 46.5147 61.2485 179.0106 -57.7809 -63.9295 53.8326 177.041 177.66 -64.5779 58.6305 -46.0325 72.1637 -169.1993 -168.9091 -50.7129 67.9241 76.0309 -165.7728 -47.1359 177.2543 -63.0589 58.4048 -64.8889 54.7979 176.2615 52.3775 172.0643 -66.472 63.809 -176.6801 -57.9141 -54.9898 64.5211 -176.7129 -171.9096 -52.3987 66.3673 8.6325 120.1018 -116.4538 130.8659 -117.6647 5.7796 -108.6312 2.8382 126.2825 27.6878 -92.0877 152.9186 158.7722 38.9967 -75.9969 -79.12 161.1045 46.1109 -19.3386 162.2209 -160.6803 20.8793 82.2245 -96.216 -46.4583 68.3576 -172.7968 131.7248 -113.4592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:-1.5253,-.4643,-.6357;-.8354,.8525,-1.0913;.4031,.871,-.1802;1.4597,-.1986,-.4773;.8243,-1.5906,-.38;-.561,-1.654,-1.0174;.8581,1.8636,-.1763;-.6399,.8754,-2.164;1.763,-.0378,-1.5222;1.4593,-2.3373,-.8599;.7669,-1.8865,.6775;-.4863,-1.6092,-2.1088;-1.0598,-2.5946,-.767;-2.9249,-.7425,-1.1686;-2.9016,-.7612,-2.2601;-3.2958,-1.714,-.8341;-3.6449,.0194,-.8637;2.7307,-.0664,.3915;2.4299,-.1741,1.4446;3.7367,-1.1776,.0822;4.6469,-1.0379,.6692;3.3541,-2.1734,.3158;4.0232,-1.1629,-.9745;3.4095,1.2949,.2258;2.7912,2.1316,.5605;4.3305,1.3309,.8116;3.6807,1.4726,-.8198;-1.6493,2.0347,-.5503;-2.6885,2.0376,-.8804;-1.2009,2.9768,-.8714;-.4058,.667,1.1216;.0681,.6696,2.1008;-1.5129,1.8511,.9676;-1.045,2.6911,1.4872;-2.4553,1.6514,1.4839;-1.3705,-.3608,.8329;-2.1061,-1.1507,1.8259;-3.176,-1.1881,1.6051;-1.7514,-2.1876,1.7298;-1.9293,-.8258,2.8503; 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-0.000008478 0.000002072 -0.000000200 -0.000003599 -0.000009479 -0.000005464 0.000000669 0.000000047 -0.000001187 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:-1.5252,-.4651,-.6356;-.8352,.8506,-1.0935;.404,.8702,-.1829;1.4598,-.2005,-.4782;.824,-1.5921,-.38;-.5619,-1.656,-1.0161;.8594,1.8626,-.1811;-.6402,.8719,-2.1664;1.7644,-.0405,-1.5229;1.4585,-2.3392,-.8599;.7675,-1.8872,.6777;-.4882,-1.613,-2.1076;-1.061,-2.5958,-.7637;-2.9255,-.7437,-1.1668;-2.9032,-.7654,-2.2583;-3.2968,-1.7139,-.8292;-3.6447,.0197,-.8634;2.7303,-.0698,.3918;2.4297,-.1863,1.444;3.7398,-1.1755,.0742;4.6491,-1.0382,.6631;3.36,-2.1742,.2994;4.0272,-1.1514,-.9821;3.4046,1.295,.2374;2.7851,2.1262,.5833;4.3276,1.3277,.8202;3.6716,1.4848,-.8072;-1.6483,2.034,-.5538;-2.6875,2.037,-.8837;-1.1995,2.9754,-.8763;-.4043,.6683,1.1195;.0701,.6723,2.0984;-1.5114,1.8524,.9643;-1.0431,2.693,1.4827;-2.4537,1.6537,1.4814;-1.3696,-.3593,.8328;-2.1059,-1.1465,1.8275;-3.1765,-1.18,1.6088;-1.7549,-2.1848,1.7317;-1.9265,-.821,2.8512; 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:-1.5252,-.4651,-.6356;-.8352,.8506,-1.0935;.404,.8702,-.1829;1.4598,-.2005,-.4782;.824,-1.5921,-.38;-.5619,-1.656,-1.0161;.8594,1.8626,-.1811;-.6402,.8719,-2.1664;1.7644,-.0405,-1.5229;1.4585,-2.3392,-.8599;.7675,-1.8872,.6777;-.4882,-1.613,-2.1076;-1.061,-2.5958,-.7637;-2.9255,-.7437,-1.1668;-2.9032,-.7654,-2.2583;-3.2968,-1.7139,-.8292;-3.6447,.0197,-.8634;2.7303,-.0698,.3918;2.4297,-.1863,1.444;3.7398,-1.1755,.0742;4.6491,-1.0382,.6631;3.36,-2.1742,.2994;4.0272,-1.1514,-.9821;3.4046,1.295,.2374;2.7851,2.1262,.5833;4.3276,1.3277,.8202;3.6716,1.4848,-.8072;-1.6483,2.034,-.5538;-2.6875,2.037,-.8837;-1.1995,2.9754,-.8763;-.4043,.6683,1.1195;.0701,.6723,2.0984;-1.5114,1.8524,.9643;-1.0431,2.693,1.4827;-2.4537,1.6537,1.4814;-1.3696,-.3593,.8328;-2.1059,-1.1465,1.8275;-3.1765,-1.18,1.6088;-1.7549,-2.1848,1.7317;-1.9265,-.821,2.8512; 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 1 2 2 2 3 3 3 4 4 4 5 5 5 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 6 14 36 3 8 28 4 7 31 5 9 18 6 10 11 12 13 15 16 17 19 20 24 21 22 23 25 26 27 29 30 33 32 33 36 34 35 37 38 39 40 1.5547 1.5783 1.5233 1.4803 1.5379 1.0906 1.5338 1.5324 1.0919 1.546 1.5331 1.0999 1.5454 1.5263 1.0913 1.0996 1.0949 1.0937 1.092 1.0923 1.0918 1.1005 1.5305 1.5301 1.092 1.0919 1.095 1.0928 1.0921 1.0947 1.0903 1.0916 1.5351 1.0879 1.6284 1.4388 1.093 1.093 1.4667 1.0932 1.1001 1.0892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 6 6 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 1 1 1 5 5 12 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 31 36 36 36 38 38 39 1 1 1 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 37 37 37 37 37 37 6 14 36 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 5 12 13 12 13 13 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 31 37 37 38 39 40 39 40 40 107.2556 117.3899 100.6631 109.8156 103.234 117.1015 101.1842 112.6822 108.2998 115.9854 102.0628 115.2054 115.6056 110.3989 94.3524 110.3611 115.5533 109.5942 109.639 105.7944 113.5077 107.9222 112.4353 107.1451 112.8225 110.6161 109.0634 108.4235 110.0553 105.6114 114.9728 104.5891 108.3172 110.6527 110.7407 107.1269 109.4793 111.5389 112.3825 107.349 107.7623 108.1328 107.7421 111.3669 112.389 107.5854 108.1357 109.44 110.2718 112.8641 110.9393 107.0651 107.3922 108.0789 113.3686 110.1974 110.9984 106.7044 107.9685 107.3332 113.6352 110.087 102.0899 107.4656 112.6132 110.9467 121.979 100.3848 106.0324 112.3074 118.3255 92.5329 103.9369 114.5965 114.3602 102.8704 114.1341 106.5483 108.6141 125.5611 125.8047 111.8626 106.6958 113.2236 105.4334 111.0105 108.1427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 14 14 14 36 36 36 2 2 2 14 14 14 36 36 36 2 2 2 6 6 6 36 36 36 2 2 6 6 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 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 32 32 33 33 1 1 1 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 36 36 36 36 36 36 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 14 14 14 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 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 37 37 37 37 37 37 3 8 28 3 8 28 3 8 28 5 12 13 5 12 13 5 12 13 15 16 17 15 16 17 15 16 17 31 37 31 37 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 1 12 13 1 12 13 1 12 13 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 37 1 37 1 37 38 39 40 38 39 40 -64.9284 59.5918 -171.7723 170.9655 -64.5143 64.1216 42.6743 167.1945 -64.1696 59.3798 -62.1715 -176.1696 -172.0137 66.435 -47.5631 -46.4088 -167.9601 78.0417 58.2824 176.9448 -61.4282 -64.5246 54.1379 175.7648 178.2332 -63.1043 58.5226 -14.2591 164.1861 96.4952 -85.0596 -142.7378 35.7074 69.3123 -164.5406 -51.7644 -52.941 73.206 -174.0178 -179.0 -52.8529 59.9233 -58.2653 -178.8537 63.2665 -164.5006 74.911 -42.9688 68.9321 -51.6563 -169.5361 -57.7673 58.3681 175.5699 176.0665 -67.7982 49.4036 51.0416 167.177 -75.6212 -176.3463 -51.6409 44.0642 62.5355 -172.7591 -77.0541 -62.8843 61.8211 157.5262 41.8678 163.5129 -80.7522 -72.9131 48.732 164.4669 169.1347 -69.2202 46.5147 61.2485 179.0106 -57.7809 -63.9295 53.8326 177.041 177.66 -64.5779 58.6305 -46.0325 72.1637 -169.1993 -168.9091 -50.7129 67.9241 76.0309 -165.7728 -47.1359 177.2543 -63.0589 58.4048 -64.8889 54.7979 176.2615 52.3775 172.0643 -66.472 63.809 -176.6801 -57.9141 -54.9898 64.5211 -176.7129 -171.9096 -52.3987 66.3673 8.6325 120.1018 -116.4538 130.8659 -117.6647 5.7796 -108.6312 2.8382 126.2825 27.6878 -92.0877 152.9186 158.7722 38.9967 -75.9969 -79.12 161.1045 46.1109 -19.3386 162.2209 -160.6803 20.8793 82.2245 -96.216 -46.4583 68.3576 -172.7968 131.7248 -113.4592 5.3863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00125 0.00213 0.00248 0.00283 0.00316 0.00442 0.00736 0.01262 0.01529 0.01676 0.01850 0.01944 0.02171 0.02525 0.02925 0.03205 0.03399 0.03484 0.03594 0.03768 0.03833 0.03945 0.03985 0.04070 0.04126 0.04178 0.04316 0.04417 0.04470 0.04520 0.04598 0.04608 0.04657 0.04715 0.04799 0.04822 0.04903 0.05099 0.05436 0.05607 0.05883 0.06394 0.06535 0.06865 0.06992 0.07113 0.07713 0.08097 0.08581 0.09136 0.09711 0.09950 0.11651 0.11983 0.12077 0.12354 0.12438 0.12556 0.12693 0.13585 0.13805 0.14106 0.14692 0.15094 0.15132 0.15206 0.15849 0.17248 0.18043 0.18541 0.19537 0.19814 0.20200 0.21028 0.22042 0.22294 0.23031 0.25150 0.25757 0.26467 0.27944 0.28800 0.29625 0.29982 0.30966 0.31386 0.31977 0.32893 0.33031 0.33560 0.33690 0.34121 0.34309 0.34460 0.34467 0.34542 0.34600 0.34815 0.34848 0.34892 0.34935 0.34984 0.35016 0.35122 0.35233 0.35317 0.35361 0.35396 0.35423 0.35519 0.35759 0.36028 0.36414 Angle between quadratic step and forces= 69.43 degrees. 1 2 3 0.00146201 0.00000452 0.00000000 0.00000445 0.00000005 0.00000005 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 2.93797 2.98246 2.87865 2.79743 2.90619 2.06101 2.89856 2.89586 2.06340 2.92151 2.89715 2.07854 2.92036 2.88423 2.06229 2.07787 2.06902 2.06672 2.06352 2.06415 2.06322 2.07967 2.89220 2.89155 2.06363 2.06340 2.06919 2.06508 2.06372 2.06873 2.06039 2.06292 2.90084 2.05574 3.07728 2.71895 2.06541 2.06548 2.77170 2.06585 2.07894 2.05821 1.87196 2.04884 1.75690 1.91664 1.80177 2.04381 1.76600 1.96668 1.89019 2.02433 1.78133 2.01071 2.01770 1.92682 1.64676 1.92617 2.01679 1.91278 1.91356 1.84646 1.98108 1.88360 1.96237 1.87004 1.96912 1.93062 1.90351 1.89235 1.92083 1.84327 2.00665 1.82542 1.89049 1.93125 1.93279 1.86972 1.91077 1.94672 1.96145 1.87359 1.88081 1.88727 1.88046 1.94372 1.96156 1.87772 1.88732 1.91009 1.92461 1.96985 1.93626 1.86864 1.87435 1.88633 1.97866 1.92331 1.93729 1.86234 1.88441 1.87332 1.98331 1.92138 1.78180 1.87563 1.96547 1.93639 2.12893 1.75205 1.85061 1.96013 2.06517 1.61500 1.81404 2.00009 1.99596 1.79543 1.99202 1.85962 1.89567 2.19145 2.19571 1.95237 1.86219 1.97612 1.84016 1.93750 1.88745 -1.13321 1.04007 -2.99799 2.98391 -1.12599 1.11913 0.74481 2.91809 -1.11997 1.03637 -1.08510 -3.07474 -3.00221 1.15951 -0.83013 -0.80999 -2.93146 1.36209 1.01722 3.08827 -1.07212 -1.12617 0.94488 3.06767 3.11076 -1.10138 1.02141 -0.24887 2.86559 1.68416 -1.48457 -2.49125 0.62321 1.20973 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1.798653 1.772781 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:-1.5397,-.598,-.5151;-.899,.6403,-1.203;.3565,.8453,-.3389;1.4384,-.2311,-.4768;.8473,-1.603,-.1322;-.5482,-1.8096,-.7148;.7814,1.8358,-.5139;-.7257,.4867,-2.2688;1.7175,-.2404,-1.5407;1.4947,-2.4027,-.4958;.8203,-1.7181,.961;-.4972,-1.9483,-1.7996;-1.0135,-2.7069,-.2969;-2.9409,-.999,-.9582;-2.9393,-1.2027,-2.0309;-3.2759,-1.9084,-.4544;-3.677,-.215,-.7691;2.7211,.0775,.328;2.4447,.1311,1.3919;3.7573,-1.0385,.1751;4.6734,-.7801,.7105;3.4125,-1.995,.573;4.0232,-1.1841,-.8771;3.3504,1.4146,-.0686;2.7128,2.2751,.1487;4.2832,1.5692,.478;3.5911,1.4336,-1.1363;-1.737,1.8753,-.8489;-2.7821,1.7952,-1.1493;-1.3234,2.761,-1.3349;-.4197,.8431,.9982;.0733,1.0238,1.9509;-1.5651,1.9544,.6744;-1.1126,2.8822,1.0336;-2.4907,1.8202,1.2401;-1.3588,-.2434,.9107;-2.0513,-.8721,2.0405;-3.1244,-.9704,1.8566;-1.6708,-1.902,2.1109;-1.8619,-.3749,2.9908; 1.0193231 0.4757755 0.4209520 1 -586.315895598 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=1908187561. 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= 1.11D+02 3.04D+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 3.13D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.34D-02 1.99D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.03D-04 5.79D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.35D-07 2.76D-05. 80 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.10D-10 6.69D-07. 5 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.15D-13 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 685 with 123 vectors. Isotropic polarizability for W= 0.000000 146.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3794.300S 2026-01-21T02:16:48.000 -10.50759 -10.43543 -10.43248 -10.43039 -10.42206 -10.40528 -10.40408 -10.40143 -10.39184 -10.38370 -10.37996 -10.37881 -10.36419 -10.33518 -10.33186 -1.10904 -0.98715 -0.98462 -0.95920 -0.91101 -0.89355 -0.88696 -0.84872 -0.81344 -0.79783 -0.77453 -0.74662 -0.73263 -0.69988 -0.67861 -0.67309 -0.65180 -0.63356 -0.61191 -0.60639 -0.59626 -0.58774 -0.57334 -0.56695 -0.56430 -0.55389 -0.54846 -0.53698 -0.53068 -0.52616 -0.51916 -0.50681 -0.50458 -0.49795 -0.49037 -0.48548 -0.47426 -0.46931 -0.46660 -0.44378 -0.43542 -0.43234 -0.24585 -0.06761 -0.04465 -0.03085 -0.02239 -0.01788 -0.00723 -0.00042 0.00276 0.00689 0.01677 0.02368 0.02827 0.03238 0.03598 0.03916 0.04521 0.05374 0.06108 0.06491 0.06736 0.07563 0.07661 0.08234 0.08927 0.09258 0.09862 0.10119 0.10541 0.11434 0.12128 0.12358 0.13658 0.14003 0.14921 0.15194 0.15972 0.16551 0.17391 0.18190 0.19564 0.21401 0.22113 0.33889 0.36194 0.36439 0.37736 0.38992 0.39554 0.40524 0.41025 0.43315 0.44317 0.46107 0.47213 0.47527 0.49309 0.49641 0.50251 0.50885 0.52494 0.53366 0.53781 0.54752 0.56360 0.56717 0.57885 0.58743 0.61304 0.61927 0.62487 0.62901 0.64250 0.65114 0.66965 0.67084 0.68133 0.68917 0.70445 0.71226 0.72381 0.73162 0.73560 0.74301 0.75016 0.75215 0.76347 0.76844 0.77130 0.77449 0.78679 0.79027 0.79921 0.80160 0.81288 0.82077 0.82447 0.82767 0.83450 0.84507 0.85100 0.85771 0.86714 0.87828 0.88369 0.89904 0.90970 0.92543 0.93822 0.95225 0.97196 0.99955 1.03567 1.05334 1.09777 1.10674 1.14310 1.16349 1.19078 1.21442 1.26202 1.30095 1.30896 1.33578 1.34419 1.36358 1.38301 1.41021 1.43382 1.44493 1.46515 1.46715 1.48865 1.49551 1.52948 1.53590 1.55919 1.57050 1.58249 1.59425 1.61947 1.63882 1.65784 1.66435 1.67766 1.69110 1.70553 1.72172 1.72610 1.74233 1.74743 1.76160 1.77177 1.77987 1.79080 1.80247 1.81355 1.82845 1.83858 1.84422 1.86207 1.87355 1.87556 1.89065 1.89871 1.91864 1.92244 1.92493 1.94276 1.95402 1.96741 1.97674 1.97836 1.98149 1.98862 2.01047 2.01448 2.02144 2.02790 2.03141 2.03902 2.05440 2.05924 2.06881 2.07998 2.08252 2.10639 2.12917 2.13580 2.16464 2.17212 2.17803 2.19081 2.21415 2.21962 2.23470 2.24683 2.25790 2.27594 2.28263 2.29592 2.29745 2.30069 2.31324 2.34440 2.34613 2.35679 2.36736 2.38876 2.40028 2.42522 2.42976 2.44188 2.47046 2.47534 2.49367 2.51393 2.51664 2.54534 2.56019 2.56165 2.57481 2.58297 2.59906 2.61370 2.61783 2.62655 2.64087 2.64867 2.65196 2.66590 2.67219 2.68460 2.70332 2.70990 2.71591 2.73390 2.75016 2.75630 2.76384 2.78066 2.79429 2.80166 2.81002 2.82005 2.83441 2.84562 2.84927 2.88069 2.89337 2.93126 2.94836 2.99359 3.06350 3.10200 3.11279 3.12928 3.16059 3.17064 3.21813 3.22619 3.23610 3.28216 3.28485 3.29518 3.29758 3.31151 3.33763 3.34519 3.35556 3.35778 3.37857 3.39115 3.41735 3.42421 3.44452 3.45463 3.46638 4.16768 4.21676 4.33896 4.34773 4.37957 4.43539 4.45975 4.48195 4.57529 4.61331 4.64358 4.73943 4.77166 4.80935 4.83373 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 -0.072916 -0.153692 -0.120450 -0.075192 -0.291271 -0.243414 0.166971 0.168613 0.148885 0.181623 0.132040 0.184653 0.165406 -0.394680 0.181453 0.160372 0.157694 -0.126111 0.118718 -0.397611 0.156460 0.137305 0.144689 -0.398254 0.124214 0.159438 0.146763 -0.236601 0.169635 0.185782 -0.196075 0.190687 -0.304442 0.221944 0.189399 0.232177 -0.459870 0.215865 0.226001 0.203792 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 -0.072916 0.014922 0.046521 0.073693 0.022392 0.106645 0.104839 -0.007393 0.040842 0.032160 0.118816 -0.005388 0.106901 0.232177 0.185788 1.00000 160.558 1.274 147.453 -1.704 0.158 131.084 201.766 2.196 219.009 -4.522 0.871 204.199 -10.9574 -5.8464 -0.0009 -0.0008 -0.0007 14.0379 43.6732 76.0774 89.6020 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 43.6689 76.0689 89.5978 140.9440 152.1976 166.3573 200.3238 216.4996 230.8099 237.1536 252.6476 270.1809 299.0401 310.9210 330.5094 387.2895 418.1515 428.8166 437.6951 454.3985 498.9440 552.3048 602.4412 630.2658 667.8705 680.0146 758.0468 785.4371 803.0501 839.2607 860.3710 874.6144 896.6259 924.2533 933.9115 943.3054 944.8906 969.5974 973.7522 978.5019 989.6362 996.1776 1017.6581 1036.9002 1055.9141 1058.0925 1084.6779 1106.1207 1113.4423 1133.7820 1138.8372 1164.9780 1171.6807 1200.3239 1201.1377 1217.9082 1233.5653 1237.9944 1255.1564 1266.6742 1273.3581 1296.2754 1305.2691 1310.9618 1325.6976 1339.3113 1346.7592 1362.9771 1368.0382 1380.0007 1389.2298 1413.8289 1420.0610 1424.8430 1427.6371 1442.8262 1446.6621 1463.2401 1485.0604 1494.3312 1498.6021 1506.1272 1507.8859 1513.2221 1516.3076 1519.6941 1521.6913 1531.6928 1533.8458 3024.3230 3035.5777 3049.3037 3050.5785 3069.8961 3073.2689 3082.3298 3085.7582 3105.3190 3122.9667 3132.4356 3136.1086 3140.3266 3148.9628 3150.1566 3154.1620 3154.3726 3161.4160 3163.4173 3167.3448 3169.7699 3174.9155 3179.8157 3196.9109 3202.8026 2.4871 2.6314 1.1640 2.4244 2.5848 2.2765 1.3136 1.3016 1.8203 1.3140 2.0480 2.1493 2.0153 2.5632 2.4150 2.3655 2.3788 2.8885 2.6895 2.5782 3.0598 3.0528 2.3353 2.6457 3.8231 3.3304 2.5660 1.9240 1.9921 2.3985 2.2329 2.5086 2.5642 1.9621 1.2023 2.2042 2.1560 1.7660 1.6613 1.4267 1.8561 1.6144 1.9406 2.0173 1.7105 1.5733 1.4786 1.5420 2.0275 1.4907 1.8091 1.5721 1.8050 1.7620 1.7265 1.7648 1.3798 1.7663 1.4367 1.6752 1.4325 1.4597 1.7267 1.4752 1.4039 1.3522 1.3631 1.5412 1.4605 1.2582 1.4226 1.6808 1.5864 1.2976 1.3538 1.2380 1.5944 1.2452 1.0851 1.1002 1.0489 1.1324 1.0858 1.0912 1.0709 1.3826 1.0672 1.1239 1.0453 1.0818 1.0763 1.0742 1.0542 1.0380 1.0389 1.0586 1.0381 1.0606 1.0632 1.0850 1.0876 1.1041 1.0973 1.0981 1.1042 1.1004 1.1008 1.0895 1.1013 1.1031 1.1035 1.1051 1.0912 1.1052 0.0028 0.0090 0.0055 0.0284 0.0353 0.0371 0.0311 0.0359 0.0571 0.0435 0.0770 0.0924 0.1062 0.1460 0.1554 0.2090 0.2451 0.3129 0.3036 0.3136 0.4488 0.5487 0.4994 0.6192 1.0047 0.9074 0.8688 0.6993 0.7569 0.9954 0.9738 1.1306 1.2146 0.9875 0.6178 1.1556 1.1341 0.9782 0.9281 0.8048 1.0710 0.9439 1.1841 1.2779 1.1236 1.0378 1.0250 1.1116 1.4810 1.1290 1.3824 1.2571 1.4600 1.4958 1.4675 1.5423 1.2371 1.5949 1.3335 1.5836 1.3685 1.4451 1.7332 1.4937 1.4537 1.4290 1.4567 1.6869 1.6105 1.4117 1.6176 1.9795 1.8848 1.5522 1.6257 1.5185 1.9660 1.5708 1.4099 1.4474 1.3880 1.5134 1.4546 1.4722 1.4507 1.8813 1.4560 1.5536 1.4489 5.8296 5.8432 5.8850 5.7803 5.7635 5.7814 5.9256 5.8237 6.0259 6.1094 6.2725 6.3025 6.4152 6.4105 6.4202 6.4727 6.4511 6.4823 6.4235 6.5097 6.5300 6.5537 6.5835 6.5710 6.6797 0.1138 1.0588 1.4073 3.5409 2.6300 7.2824 0.7191 0.1280 0.9967 0.1060 0.2755 0.5323 0.0849 0.7896 0.3079 0.9397 0.2255 2.9822 1.8014 0.0701 2.0425 0.3976 14.9682 10.2005 18.5025 14.1341 21.4930 7.8982 4.4051 2.3458 11.7649 1.4935 6.6415 2.6747 0.5884 6.7225 1.4706 3.0723 8.6374 2.0414 20.2240 2.5445 8.5462 1.5182 3.2197 1.5484 14.3971 7.5733 2.6464 3.0825 4.5108 5.1670 4.9332 1.2116 4.7986 1.6492 1.0335 1.8934 2.0944 4.3753 3.2548 5.1358 7.3184 4.2934 13.6490 1.6715 3.5646 5.0505 6.8252 46.4260 0.2013 4.5304 4.5956 6.8605 24.7119 14.5483 13.3801 13.0214 23.2082 4.0187 0.5041 5.8419 16.4232 7.1450 3.9749 29.4120 5.2124 18.9727 13.9199 11.4490 1.7114 47.1517 5.3247 20.2890 10.3954 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