Gaussian 16 GINC-EXP-1-22 CLIN7 Title Card Required ES64L-G16RevC.01 10-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 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 mpw1pw91/6-31g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;31;37;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;32;33;34;35;36;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9489,-1.5647,-.809;1.8251,-.5595,-.2846;.5672,-1.8989,.7528;-.7936,-1.2217,.9515;-.9991,-.3236,-.2834;-.3957,-1.1708,-1.3959;.5754,-2.9914,.7764;1.4625,-2.4074,-1.269;-1.5673,-1.9924,.9837;-.8442,-.6758,1.8954;1.3079,-1.5982,1.5041;-2.4872,1.4563,.4428;-1.0262,1.8799,.7292;-2.9987,1.2024,1.3755;-3.0652,2.2599,-.017;-.1847,.9816,-.1897;-.851,2.9409,.5382;-.7884,1.7088,1.7814;1.3372,.8137,.1047;-2.4229,.2208,-.4862;2.1351,1.7811,-.8187;1.7335,2.7845,-.6604;3.1995,1.8023,-.5789;2.0112,1.5383,-1.877;1.7204,1.1455,1.5617;1.4663,2.1869,1.7629;1.1855,.5281,2.2862;2.7909,1.0375,1.741;-.2513,1.4175,-1.1953;-2.4582,.5771,-1.5243;-3.5673,-.7634,-.2952;-3.4661,-1.6422,-.9385;-3.6448,-1.1041,.7411;-4.5183,-.2895,-.5474;-.2875,-.6304,-2.3399;-.9737,-2.0785,-1.593;3.2636,-.9095,-.1697;3.7128,-.6257,-1.1317;3.7976,-.3759,.6132;3.4155,-1.9848,-.0681; g16 Output=CL_P02_sesqui_IRCE1.log nprocshared=16 mem=32GB # opt=(maxstep=5,notrust) freq 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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 31 31 31 37 37 37 2 3 6 8 19 37 4 7 11 5 9 10 6 16 20 35 36 13 14 15 20 16 17 18 19 29 21 25 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.4329 1.6422 1.5191 1.0889 1.5084 1.4849 1.5329 1.0927 1.097 1.5408 1.0925 1.0916 1.523 1.5414 1.5378 1.0932 1.094 1.5479 1.0936 1.0915 1.5471 1.536 1.0923 1.0922 1.5592 1.098 1.5573 1.5427 1.0981 1.5214 1.0923 1.0912 1.0929 1.0906 1.0919 1.0908 1.0938 1.0936 1.0921 1.099 1.0876 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 1 1 19 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 35 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 2 16 16 21 5 5 5 12 12 30 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 37 37 37 37 37 37 3 6 8 6 8 8 19 37 37 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 35 36 35 36 36 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 25 21 25 25 12 30 31 30 31 31 22 23 24 23 24 24 26 27 28 27 28 28 32 33 34 33 34 34 38 39 40 39 40 40 86.3809 120.053 114.151 102.3844 110.7263 117.0609 122.3618 117.0872 120.5303 103.8701 102.8389 116.0105 116.4587 112.925 104.7278 105.7838 108.7177 111.9735 109.8946 113.2879 107.1292 102.0276 111.9871 115.8202 107.8258 117.8716 101.3866 102.2811 111.9738 108.7946 113.2698 112.5677 107.8734 110.315 112.1032 106.8818 106.413 110.2553 110.914 104.264 112.6387 109.9296 112.0624 111.4373 106.5949 104.0102 115.8511 104.3842 118.9989 106.4096 105.9547 111.4124 104.289 111.0496 108.7397 113.43 107.4022 104.007 105.62 116.7964 107.8923 114.1999 107.7254 107.2391 112.4258 112.2109 107.9961 107.6257 109.1292 108.7687 112.5419 112.1962 107.6564 107.0309 108.4045 112.1049 111.9523 110.1989 108.2761 107.0624 106.9945 105.5071 114.5621 111.9925 107.6239 106.2157 110.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 37 37 37 1 1 1 19 19 19 1 1 1 7 7 7 11 11 11 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 2 2 2 16 16 16 21 21 21 5 5 5 12 12 12 30 30 30 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 37 37 37 37 37 37 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 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 19 37 19 37 19 37 4 7 11 4 7 11 4 7 11 5 35 36 5 35 36 5 35 36 16 21 25 16 21 25 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 6 16 20 6 16 20 6 16 20 1 35 36 1 35 36 1 35 36 13 19 29 13 19 29 13 19 29 12 30 31 12 30 31 12 30 31 16 17 18 16 17 18 16 17 18 5 30 31 5 30 31 5 30 31 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 -83.0821 98.5692 19.1388 -159.2099 165.8013 -12.5474 101.9522 -136.2464 -22.5843 -18.0392 103.7623 -142.5757 -143.5666 -21.7651 91.897 -51.9056 69.6834 -171.1785 41.097 162.686 -78.176 162.3658 -76.0452 43.0929 -2.1273 -119.2554 125.3587 176.1659 59.0378 -56.3481 89.2655 -152.5524 -25.8602 -89.1152 29.0669 155.7591 -11.6018 106.3771 -135.4557 -123.8458 -5.8669 112.3003 114.9019 -127.1192 -8.952 37.285 -77.7752 166.6372 -79.9046 165.0351 49.4476 160.3091 45.2489 -70.3387 -49.2997 -169.9949 67.286 68.7747 -51.9205 -174.6396 -177.356 61.9488 -60.7703 -80.0015 52.5392 168.6168 168.5357 -58.9236 57.1541 44.0858 176.6265 -67.2958 82.3869 -164.1268 -44.4329 -156.4315 -42.9452 76.7487 -39.0605 74.4258 -165.8803 126.8558 -111.4123 7.2975 -114.7489 6.983 125.6928 6.9787 128.7106 -112.5796 20.1372 -91.7108 148.5639 -99.7783 148.3736 28.6484 142.6119 30.7639 -88.9614 -31.5462 -162.2482 78.3547 -153.6585 75.6395 -43.7576 86.9872 -43.7148 -163.1119 22.3512 136.7439 -103.8353 147.5306 -98.0767 21.3441 -92.8391 21.5536 140.9744 173.4281 -68.0164 55.449 54.4662 173.0217 -63.5129 -68.6513 49.9042 173.3696 172.7891 -68.0089 54.5764 -60.8324 58.3696 -179.0451 59.3504 178.5523 -58.8624 -56.0192 65.8943 -175.1544 -177.638 -55.7245 63.2268 62.543 -175.5434 -56.5921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1147.0785875883 40 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00275 0.00283 0.00307 0.00423 0.00485 0.00636 0.01208 0.01377 0.01475 0.02035 0.02202 0.02296 0.02745 0.03258 0.03527 0.03751 0.03936 0.04044 0.04203 0.04371 0.04814 0.04929 0.05046 0.05152 0.05165 0.05184 0.05287 0.05389 0.05440 0.05515 0.05648 0.05657 0.05662 0.05787 0.05812 0.06078 0.06306 0.06652 0.06804 0.06951 0.07023 0.07120 0.07208 0.07390 0.07527 0.07697 0.07815 0.08300 0.09336 0.09657 0.10229 0.10958 0.12652 0.13088 0.15063 0.15943 0.15976 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16076 0.16267 0.16608 0.17411 0.19359 0.21109 0.23193 0.23883 0.25030 0.25906 0.26019 0.26703 0.27083 0.27324 0.27755 0.28150 0.28330 0.28615 0.28701 0.30238 0.30467 0.33785 0.33892 0.33901 0.33968 0.34061 0.34357 0.34382 0.34404 0.34433 0.34452 0.34491 0.34502 0.34528 0.34546 0.34557 0.34562 0.34581 0.34615 0.34643 0.34658 0.34675 0.34711 0.34827 0.34947 0.35067 0.35988 0.38984 -1.12213327e-07 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 2.70750 3.10328 2.87078 2.05768 2.84996 2.80630 2.89664 2.06516 2.07333 2.91169 2.06436 2.06289 2.87820 2.91247 2.90581 2.06582 2.06727 2.92540 2.06666 2.06263 2.92374 2.90264 2.06430 2.06427 2.94688 2.07491 2.94288 2.91476 2.07502 2.87517 2.06406 2.06219 2.06524 2.06093 2.06298 2.06106 2.06751 2.06695 2.06426 2.07717 2.05544 2.06152 1.50679 2.09508 1.99257 1.78756 1.93293 2.04294 2.13548 2.04344 2.10387 1.81249 1.79579 2.02448 2.03314 1.97027 1.82785 1.84634 1.89749 1.95424 1.91720 1.97802 1.86975 1.78017 1.95561 2.02040 1.88189 2.05766 1.76984 1.78507 1.95431 1.89893 1.97691 1.96474 1.88268 1.92533 1.95655 1.86558 1.85719 1.92415 1.93595 1.81955 1.96602 1.91869 1.95603 1.94493 1.86033 1.81525 2.02177 1.82183 2.07726 1.85719 1.84921 1.94506 1.81844 1.93863 1.89788 1.97931 1.87558 1.81504 1.84399 2.03842 1.88321 1.99290 1.88009 1.87164 1.96237 1.95829 1.88510 1.87838 1.90453 1.89840 1.96311 1.95922 1.87916 1.86798 1.89196 1.95662 1.95378 1.92332 1.88997 1.86854 1.86742 1.84120 1.99986 1.95402 1.87958 1.85303 1.92654 -1.45099 1.72081 0.33331 -2.77808 2.89277 -0.21862 1.78170 -2.37481 -0.39058 -0.31215 1.81453 -2.48443 -2.50342 -0.37674 1.60748 -0.90652 1.21554 -2.98830 0.71599 2.83805 -1.36579 2.83338 -1.32774 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1.92417 1.93590 1.81955 1.96601 1.91873 1.95598 1.94492 1.86036 1.81523 2.02181 1.82186 2.07724 1.85715 1.84922 1.94503 1.81849 1.93862 1.89791 1.97941 1.87543 1.81504 1.84390 2.03839 1.88321 1.99296 1.88014 1.87160 1.96242 1.95827 1.88505 1.87842 1.90455 1.89840 1.96330 1.95910 1.87909 1.86801 1.89193 1.95661 1.95379 1.92333 1.88993 1.86856 1.86744 1.84138 1.99988 1.95392 1.87981 1.85287 1.92640 -1.45091 1.72118 0.33345 -2.77765 2.89278 -0.21832 1.78144 -2.37494 -0.39078 -0.31237 1.81443 -2.48459 -2.50367 -0.37687 1.60730 -0.90660 1.21545 -2.98835 0.71609 2.83815 -1.36566 2.83347 -1.32766 0.75172 -0.03526 -2.07886 2.19012 3.07481 1.03121 -0.98299 1.53581 -2.68278 -0.47199 -1.57587 0.48872 2.69951 -0.20535 1.85293 -2.36785 -2.16565 -0.10737 1.95503 2.00149 -2.22341 -0.16101 0.65293 -1.35538 2.91000 -1.39210 2.88278 0.86498 2.80048 0.79217 -1.22563 -0.86073 -2.96721 1.17419 1.20095 -0.90552 -3.04731 -3.09430 1.08241 -1.05938 -1.39548 0.91800 2.94381 2.94240 -1.02730 0.99851 0.76978 3.08326 -1.17412 1.43897 -2.86326 -0.77393 -2.73045 -0.74950 1.33983 -0.68159 1.29936 -2.89450 2.21451 -1.94398 0.12793 -2.00237 0.12232 2.19423 0.12237 2.24706 -1.96422 0.35095 -1.60166 2.59199 -1.74195 2.58862 0.49909 2.48866 0.53605 -1.55348 -0.55102 -2.83213 1.36707 -2.68233 1.31975 -0.76424 1.51775 -0.76335 -2.84734 0.38805 2.38284 -1.81508 2.57284 -1.71555 0.36971 -1.62229 0.37251 2.45777 3.02650 -1.18722 0.96753 0.95050 3.01997 -1.10846 -1.19850 0.87097 3.02572 3.00906 -1.19405 0.94534 -1.06760 1.01247 -3.13133 1.03047 3.11053 -1.03326 -0.97652 1.15137 -3.05577 -3.09859 -0.97070 1.10534 1.09334 -3.06196 -0.98592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001442 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.550606e-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 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 31 31 31 37 37 37 2 3 6 8 19 37 4 7 11 5 9 10 6 16 20 35 36 13 14 15 20 16 17 18 19 29 21 25 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.4327 1.6422 1.5192 1.0889 1.5081 1.485 1.5328 1.0928 1.0972 1.5408 1.0924 1.0916 1.5231 1.5412 1.5377 1.0932 1.094 1.5481 1.0936 1.0915 1.5472 1.536 1.0924 1.0924 1.5594 1.098 1.5573 1.5424 1.0981 1.5215 1.0923 1.0913 1.0929 1.0906 1.0917 1.0907 1.0941 1.0938 1.0924 1.0992 1.0877 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 1 1 19 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 35 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 2 16 16 21 5 5 5 12 12 30 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 37 37 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111.957 107.6922 106.1709 110.3828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 37 37 37 1 1 1 19 19 19 1 1 1 7 7 7 11 11 11 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 2 2 2 16 16 16 21 21 21 5 5 5 12 12 12 30 30 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 37 37 37 37 37 37 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 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 19 37 19 37 19 37 4 7 11 4 7 11 4 7 11 5 35 36 5 35 36 5 35 36 16 21 25 16 21 25 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 6 16 20 6 16 20 6 16 20 1 35 36 1 35 36 1 35 36 13 19 29 13 19 29 13 19 29 12 30 31 12 30 31 12 30 31 16 17 18 16 17 18 16 17 18 5 30 31 5 30 31 5 30 31 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 -83.1357 98.595 19.0971 -159.1722 165.7435 -12.5258 102.0837 -136.0665 -22.3787 -17.885 103.9648 -142.3474 -143.4357 -21.5858 92.1019 -51.9397 69.6455 -171.2172 41.0233 162.6085 -78.2542 162.3407 -76.074 43.0633 -2.0135 -119.1009 125.4854 176.1974 59.1099 -56.3037 88.0428 -153.6882 -27.004 -90.2597 28.0093 154.6935 -11.7806 106.1453 -135.6897 -124.0885 -6.1626 112.0024 114.6643 -127.4098 -9.2448 37.4215 -77.6458 166.7394 -79.7469 165.1858 49.571 160.4708 45.4035 -70.2113 -49.3183 -170.0102 67.2734 68.8091 -51.8828 -174.5992 -177.2858 62.0223 -60.6941 -79.9582 52.5958 168.6628 168.5865 -58.8595 57.2075 44.1005 176.6545 -67.2785 82.4548 -164.0429 -44.3321 -156.4419 -42.9397 76.7711 -39.0482 74.4541 -165.8351 126.8802 -111.3805 7.328 -114.7315 7.0077 125.7162 7.0107 128.75 -112.5415 20.1049 -91.7773 148.5068 -99.8078 148.31 28.5941 142.5883 30.7062 -89.0097 -31.5679 -162.2647 78.3297 -153.685 75.6182 -43.7873 86.9619 -43.7349 -163.1405 22.2318 136.5218 -103.9959 147.412 -98.298 21.1842 -92.9483 21.3417 140.824 173.3859 -68.0394 55.4164 54.4398 173.0146 -63.5296 -68.6859 49.8889 173.3447 172.3985 -68.4236 54.1536 -61.1787 57.9992 -179.4236 59.0317 178.2097 -59.2132 -55.9345 65.9882 -175.0662 -177.5189 -55.5962 63.3494 62.6648 -175.4124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;12;13;16;19;20;21;25;31;37;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;32;33;34;35;36;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9489,-1.5647,-.809;1.8251,-.5595,-.2846;.5672,-1.8989,.7528;-.7936,-1.2218,.9515;-.9991,-.3236,-.2834;-.3957,-1.1708,-1.3959;.5754,-2.9914,.7764;1.4625,-2.4074,-1.269;-1.5673,-1.9924,.9837;-.8443,-.6758,1.8954;1.3079,-1.5982,1.5041;-2.4872,1.4562,.4428;-1.0262,1.8799,.7292;-2.9987,1.2024,1.3755;-3.0652,2.2598,-.017;-.1847,.9816,-.1897;-.851,2.9409,.5382;-.7884,1.7088,1.7814;1.3372,.8137,.1046;-2.4229,.2208,-.4862;2.1351,1.7811,-.8187;1.7335,2.7845,-.6604;3.1995,1.8023,-.5789;2.0112,1.5383,-1.877;1.7204,1.1455,1.5617;1.4663,2.1869,1.7629;1.1855,.5281,2.2862;2.7909,1.0375,1.741;-.2513,1.4175,-1.1953;-2.4582,.5771,-1.5243;-3.5673,-.7634,-.2952;-3.4661,-1.6422,-.9385;-3.6448,-1.1041,.7411;-4.5183,-.2895,-.5474;-.2875,-.6304,-2.3399;-.9737,-2.0785,-1.593;3.2636,-.9095,-.1697;3.7128,-.6257,-1.1317;3.7977,-.3759,.6132;3.4155,-1.9848,-.0681; 0.000000 1.432882 0.000000 1.642157 2.110159 0.000000 2.500668 2.970593 1.532899 0.000000 2.368789 2.834084 2.451246 1.540763 0.000000 1.519073 2.557514 2.464604 2.381445 1.522953 0.000000 2.165241 2.932826 1.092747 2.244223 3.274015 2.996032 0.000000 1.088869 2.124969 2.268908 3.380315 3.372393 2.235669 2.304629 0.000000 3.118959 3.894918 2.148976 1.092477 2.170955 2.776672 2.373262 3.798221 0.000000 3.364385 3.448385 2.189414 1.091578 2.212543 3.358401 2.937615 4.281692 1.757132 0.000000 2.340977 2.132069 1.097024 2.205293 3.184631 3.390377 1.734092 2.892868 2.948396 2.373918 0.000000 4.743405 4.815458 4.547799 3.209159 2.431027 3.828421 5.410393 5.784335 3.609938 3.058590 4.985824 0.000000 4.258141 3.886927 4.101032 3.118249 2.425195 3.770966 5.127991 5.344828 3.918124 2.815046 4.259694 1.547910 0.000000 5.292618 5.397131 4.766651 3.304305 3.013133 4.481972 5.542630 6.318701 3.522608 2.905080 5.138676 1.093556 2.183404 0.000000 5.600642 5.651153 5.575126 4.268446 3.318746 4.560376 6.438860 6.622006 4.618042 4.148252 6.026755 1.091460 2.204253 1.749760 0.000000 2.855178 2.534422 3.122674 2.555005 1.541363 2.476366 4.158809 3.919647 3.483262 2.744035 3.428107 2.434561 1.536036 3.227557 3.156125 0.000000 5.035374 4.482353 5.047890 4.183530 3.369646 4.566693 6.106020 6.101085 5.004888 3.862969 5.118284 2.211476 1.092256 2.887206 2.382209 2.193811 0.000000 4.521531 4.030413 3.988905 3.045826 2.905002 4.306045 4.996205 5.596000 3.865488 2.387992 3.925242 2.177529 1.092248 2.303588 2.953272 2.186042 1.751424 0.000000 2.577216 1.508362 2.893315 3.066042 2.627272 3.031979 3.938270 3.504024 4.133148 3.191239 2.788598 3.892744 2.666921 4.534962 4.635445 1.559158 3.082424 2.851512 0.000000 3.829010 4.323816 3.868980 2.608176 1.537764 2.621789 4.571894 4.755714 2.791175 2.994681 4.603113 1.547097 2.486042 2.181928 2.188683 2.382525 3.304461 3.166691 3.852154 0.000000 3.549866 2.420706 4.297770 4.552848 3.813136 3.930938 5.268168 4.266063 5.585323 4.720090 4.183203 4.802386 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3.6275 -0.5430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -586.305511 5.808E-9 1.353E-5 7.0940876,-0.317837,-6.7762506,-2.2993932,-0.6147911,0.3908657 C01 [X(C15H25)] 1.8914143 -0.8766922 -0.146274 -0.000008353 -0.000032118 0.000026119 -0.000007595 0.000023060 0.000033656 -0.000019029 -0.000008640 -0.000040185 0.000010151 0.000006429 0.000010632 -0.000007377 -0.000035958 -0.000004995 -0.000007722 0.000019122 0.000001320 0.000001715 0.000007451 0.000003558 0.000006412 0.000001520 0.000004866 -0.000007771 -0.000008313 0.000006248 -0.000000041 0.000003025 -0.000011294 -0.000004384 -0.000007185 -0.000001052 0.000000923 0.000003927 0.000004992 -0.000000492 0.000005328 0.000006684 0.000003196 0.000002716 -0.000007439 0.000001816 -0.000002947 -0.000002572 0.000035515 -0.000000125 0.000001018 0.000000372 -0.000010146 -0.000002125 -0.000000175 -0.000000988 -0.000008029 -0.000026111 0.000002344 -0.000028008 -0.000018996 0.000007610 0.000003974 0.000012538 -0.000002102 0.000003859 0.000000747 0.000008062 0.000007951 -0.000000937 0.000000594 -0.000000198 0.000000071 -0.000000471 0.000005810 0.000008720 0.000011985 -0.000011398 -0.000003961 -0.000002717 0.000003066 -0.000006307 -0.000003007 0.000029145 0.000009861 -0.000007160 -0.000004820 0.000000595 0.000003296 -0.000001994 0.000010888 0.000001822 -0.000006515 -0.000012524 -0.000003479 -0.000004617 -0.000001313 0.000016540 0.000010394 0.000003257 0.000000451 -0.000017819 0.000017764 -0.000005529 0.000004694 -0.000000465 0.000000734 0.000001374 -0.000003411 0.000001228 0.000001740 0.000026359 0.000057383 -0.000035875 -0.000003190 -0.000026067 0.000016896 -0.000014005 -0.000023817 0.000000765 0.000003257 -0.000003857 0.000000178 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;16;19;20;21;25;31;37;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;32;33;34;35;36;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9494,-1.5634,-.8094;1.8253,-.5589,-.2835;.5673,-1.8981,.7522;-.7949,-1.2234,.9493;-.999,-.3227,-.284;-.3946,-1.1684,-1.3972;.5784,-2.9905,.7772;1.463,-2.4059,-1.27;-1.5676,-1.9952,.9768;-.8489,-.6806,1.8948;1.3066,-1.5943,1.5039;-2.4876,1.4555,.4447;-1.0266,1.8789,.7323;-2.9994,1.2001,1.3768;-3.0656,2.2597,-.0141;-.1849,.9825,-.1882;-.8515,2.9405,.5436;-.789,1.7058,1.7843;1.3373,.8141,.1054;-2.423,.2212,-.4861;2.1352,1.7792,-.8204;1.7341,2.7831,-.6641;3.1998,1.8003,-.5814;2.0105,1.5341,-1.8781;1.7209,1.1471,1.5618;1.4729,2.1905,1.7602;1.1807,.5346,2.2862;2.7902,1.0329,1.7437;-.2518,1.42,-1.1931;-2.4591,.5788,-1.5237;-3.5668,-.7637,-.2956;-3.4645,-1.6429,-.9387;-3.6449,-1.1039,.741;-4.5182,-.2904,-.5488;-.2853,-.6266,-2.3404;-.9726,-2.0756,-1.5963;3.2638,-.9092,-.1685;3.7088,-.6448,-1.1382;3.8024,-.3626,.6024;3.4138,-1.983,-.048; Gaussian 16 GINC-EXP-1-22 CLIN7 Title Card Required 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;12;13;16;19;20;21;25;31;37;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;32;33;34;35;36;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9494,-1.5634,-.8094;1.8253,-.5589,-.2835;.5673,-1.8981,.7522;-.7949,-1.2234,.9493;-.999,-.3227,-.284;-.3946,-1.1684,-1.3972;.5784,-2.9905,.7772;1.463,-2.4059,-1.27;-1.5676,-1.9952,.9768;-.8489,-.6806,1.8948;1.3066,-1.5943,1.5038;-2.4876,1.4555,.4447;-1.0266,1.8789,.7323;-2.9994,1.2001,1.3768;-3.0656,2.2597,-.0141;-.1849,.9825,-.1882;-.8515,2.9405,.5436;-.789,1.7058,1.7843;1.3373,.8141,.1054;-2.423,.2212,-.4861;2.1352,1.7792,-.8204;1.7341,2.7831,-.6641;3.1998,1.8003,-.5814;2.0105,1.5341,-1.8781;1.7209,1.1471,1.5618;1.4729,2.1905,1.7602;1.1807,.5346,2.2862;2.7902,1.0329,1.7437;-.2518,1.42,-1.1931;-2.4591,.5788,-1.5237;-3.5668,-.7637,-.2956;-3.4645,-1.6429,-.9387;-3.6449,-1.1039,.741;-4.5182,-.2904,-.5488;-.2853,-.6266,-2.3404;-.9726,-2.0756,-1.5963;3.2638,-.9092,-.1685;3.7088,-.6448,-1.1382;3.8024,-.3626,.6024;3.4138,-1.983,-.048; Title Card Required 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 3 3 3 4 4 4 5 5 5 6 6 12 12 12 12 13 13 13 16 16 19 19 20 20 21 21 21 25 25 25 31 31 31 37 37 37 2 3 6 8 19 37 4 7 11 5 9 10 6 16 20 35 36 13 14 15 20 16 17 18 19 29 21 25 30 31 22 23 24 26 27 28 32 33 34 38 39 40 1.4327 1.6422 1.5192 1.0889 1.5081 1.485 1.5328 1.0928 1.0972 1.5408 1.0924 1.0916 1.5231 1.5412 1.5377 1.0932 1.094 1.5481 1.0936 1.0915 1.5472 1.536 1.0924 1.0924 1.5594 1.098 1.5573 1.5424 1.0981 1.5215 1.0923 1.0913 1.0929 1.0906 1.0917 1.0907 1.0941 1.0938 1.0924 1.0992 1.0877 1.0909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 1 1 19 1 1 1 4 4 7 3 3 3 5 5 9 4 4 4 6 6 16 1 1 1 5 5 35 13 13 13 14 14 15 12 12 12 16 16 17 5 5 5 13 13 19 2 2 2 16 16 21 5 5 5 12 12 30 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 32 32 33 2 2 2 38 38 39 1 1 1 1 1 1 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 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 37 37 37 37 37 37 3 6 8 6 8 8 19 37 37 4 7 11 7 11 11 5 9 10 9 10 10 6 16 20 16 20 20 5 35 36 35 36 36 14 15 20 15 20 20 16 17 18 17 18 18 13 19 29 19 29 29 16 21 25 21 25 25 12 30 31 30 31 31 22 23 24 23 24 24 26 27 28 27 28 28 32 33 34 33 34 34 38 39 40 39 40 40 86.3328 120.0393 114.1657 102.4195 110.7486 117.052 122.3538 117.0807 120.5427 103.8483 102.8909 115.9939 116.4902 112.8883 104.7281 105.7873 108.7181 111.9697 109.8475 113.3323 107.129 101.9963 112.0479 115.7605 107.8244 117.8953 101.4046 102.2768 111.9737 108.8005 113.2689 112.5714 107.8698 110.313 112.1022 106.8899 106.409 110.2459 110.922 104.2523 112.6444 109.9328 112.0721 111.4364 106.5893 104.0064 115.8388 104.3829 119.0183 106.409 105.9519 111.4438 104.189 111.0752 108.7407 113.4059 107.4626 103.9939 105.6529 116.7929 107.8999 114.1849 107.7212 107.2372 112.4356 112.2017 108.0082 107.623 109.1217 108.7705 112.478 112.2548 107.668 107.0273 108.4012 112.1062 111.9432 110.1979 108.2874 107.0595 106.9951 105.4929 114.5838 111.957 107.6922 106.1709 110.3828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 6 8 8 2 2 2 6 6 6 8 8 8 2 2 2 3 3 3 8 8 8 1 1 1 37 37 37 1 1 1 19 19 19 1 1 1 7 7 7 11 11 11 3 3 3 9 9 9 10 10 10 4 4 4 16 16 16 20 20 20 4 4 4 6 6 6 20 20 20 4 4 4 6 6 6 16 16 16 14 14 14 15 15 15 20 20 20 13 13 13 14 14 14 15 15 15 12 12 12 17 17 17 18 18 18 5 5 5 13 13 13 29 29 29 2 2 2 16 16 16 25 25 25 2 2 2 16 16 16 21 21 21 5 5 5 12 12 12 30 30 30 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 19 19 19 19 19 19 37 37 37 37 37 37 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 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 19 37 19 37 19 37 4 7 11 4 7 11 4 7 11 5 35 36 5 35 36 5 35 36 16 21 25 16 21 25 38 39 40 38 39 40 5 9 10 5 9 10 5 9 10 6 16 20 6 16 20 6 16 20 1 35 36 1 35 36 1 35 36 13 19 29 13 19 29 13 19 29 12 30 31 12 30 31 12 30 31 16 17 18 16 17 18 16 17 18 5 30 31 5 30 31 5 30 31 5 19 29 5 19 29 5 19 29 2 21 25 2 21 25 2 21 25 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 32 33 34 32 33 34 32 33 34 -83.1357 98.595 19.0971 -159.1722 165.7435 -12.5258 102.0837 -136.0665 -22.3787 -17.885 103.9648 -142.3474 -143.4357 -21.5858 92.1019 -51.9397 69.6455 -171.2172 41.0233 162.6085 -78.2542 162.3407 -76.074 43.0633 -2.0135 -119.1009 125.4854 176.1974 59.1099 -56.3037 88.0428 -153.6882 -27.004 -90.2597 28.0093 154.6935 -11.7806 106.1453 -135.6897 -124.0885 -6.1626 112.0024 114.6643 -127.4098 -9.2448 37.4215 -77.6458 166.7394 -79.7469 165.1858 49.571 160.4708 45.4035 -70.2113 -49.3183 -170.0102 67.2734 68.8091 -51.8828 -174.5992 -177.2858 62.0223 -60.6941 -79.9582 52.5958 168.6628 168.5865 -58.8595 57.2075 44.1005 176.6545 -67.2785 82.4548 -164.0429 -44.3321 -156.4419 -42.9397 76.7711 -39.0482 74.4541 -165.8351 126.8802 -111.3805 7.328 -114.7315 7.0077 125.7162 7.0107 128.75 -112.5415 20.1049 -91.7773 148.5068 -99.8078 148.31 28.5941 142.5883 30.7062 -89.0097 -31.5679 -162.2647 78.3297 -153.685 75.6182 -43.7873 86.9619 -43.7349 -163.1405 22.2318 136.5218 -103.9959 147.412 -98.298 21.1842 -92.9483 21.3417 140.824 173.3859 -68.0394 55.4164 54.4398 173.0146 -63.5296 -68.6859 49.8889 173.3447 172.3985 -68.4236 54.1536 -61.1787 57.9992 -179.4236 59.0317 178.2097 -59.2132 -55.9345 65.9882 -175.0662 -177.5189 -55.5962 63.3494 62.6648 -175.4124 -56.4669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00060 0.00140 0.00238 0.00270 0.00284 0.00422 0.00617 0.00721 0.01036 0.01361 0.01668 0.01753 0.01961 0.02155 0.03133 0.03282 0.03407 0.03606 0.03779 0.03880 0.03987 0.04056 0.04122 0.04185 0.04242 0.04400 0.04436 0.04487 0.04548 0.04598 0.04642 0.04692 0.04761 0.04810 0.04970 0.05066 0.05284 0.05333 0.05544 0.05707 0.05927 0.06001 0.06301 0.06397 0.06533 0.06635 0.06838 0.07204 0.07842 0.08472 0.08816 0.09386 0.10275 0.11306 0.11652 0.11928 0.12033 0.12378 0.12390 0.13374 0.13681 0.13939 0.14499 0.14766 0.14827 0.15384 0.15587 0.15806 0.16598 0.17692 0.19100 0.19314 0.20382 0.22326 0.22567 0.23050 0.24139 0.24558 0.25473 0.26076 0.26927 0.27441 0.28167 0.28650 0.29326 0.30947 0.31593 0.33002 0.33369 0.33704 0.33799 0.33952 0.34136 0.34351 0.34406 0.34495 0.34554 0.34687 0.34780 0.34811 0.34880 0.34893 0.35046 0.35065 0.35119 0.35186 0.35211 0.35341 0.35410 0.35533 0.35613 0.35718 0.36952 0.39174 Angle between quadratic step and forces= 76.21 degrees. 1 2 0.00093194 0.00000069 0.00000055 0.00000011 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 2.70750 3.10328 2.87078 2.05768 2.84996 2.80630 2.89664 2.06516 2.07333 2.91169 2.06436 2.06289 2.87820 2.91247 2.90581 2.06582 2.06727 2.92540 2.06666 2.06263 2.92374 2.90264 2.06430 2.06427 2.94688 2.07491 2.94288 2.91476 2.07502 2.87517 2.06406 2.06219 2.06524 2.06093 2.06298 2.06106 2.06751 2.06695 2.06426 2.07717 2.05544 2.06152 1.50679 2.09508 1.99257 1.78756 1.93293 2.04294 2.13548 2.04344 2.10387 1.81249 1.79579 2.02448 2.03314 1.97027 1.82785 1.84634 1.89749 1.95424 1.91720 1.97802 1.86975 1.78017 1.95561 2.02040 1.88189 2.05766 1.76984 1.78507 1.95431 1.89893 1.97691 1.96474 1.88268 1.92533 1.95655 1.86558 1.85719 1.92415 1.93595 1.81955 1.96602 1.91869 1.95603 1.94493 1.86033 1.81525 2.02177 1.82183 2.07726 1.85719 1.84921 1.94506 1.81844 1.93863 1.89788 1.97931 1.87558 1.81504 1.84399 2.03842 1.88321 1.99290 1.88009 1.87164 1.96237 1.95829 1.88510 1.87838 1.90453 1.89840 1.96311 1.95922 1.87916 1.86798 1.89196 1.95662 1.95378 1.92332 1.88997 1.86854 1.86742 1.84120 1.99986 1.95402 1.87958 1.85303 1.92654 -1.45099 1.72081 0.33331 -2.77808 2.89277 -0.21862 1.78170 -2.37481 -0.39058 -0.31215 1.81453 -2.48443 -2.50342 -0.37674 1.60748 -0.90652 1.21554 -2.98830 0.71599 2.83805 -1.36579 2.83338 -1.32774 0.75160 -0.03514 -2.07870 2.19013 3.07522 1.03166 -0.98269 1.53664 -2.68237 -0.47131 -1.57533 0.48885 2.69991 -0.20561 1.85259 -2.36823 -2.16575 -0.10756 1.95481 2.00127 -2.22372 -0.16135 0.65313 -1.35517 2.91015 -1.39185 2.88304 0.86518 2.80074 0.79244 -1.22542 -0.86077 -2.96724 1.17414 1.20095 -0.90553 -3.04733 -3.09422 1.08249 -1.05931 -1.39553 0.91797 2.94372 2.94239 -1.02729 0.99846 0.76970 3.08320 -1.17423 1.43911 -2.86309 -0.77374 -2.73043 -0.74944 1.33991 -0.68152 1.29947 -2.89437 2.21448 -1.94396 0.12790 -2.00244 0.12231 2.19416 0.12236 2.24711 -1.96422 0.35090 -1.60182 2.59193 -1.74197 2.58850 0.49906 2.48864 0.53592 -1.55351 -0.55096 -2.83205 1.36711 -2.68231 1.31979 -0.76423 1.51777 -0.76332 -2.84734 0.38802 2.38275 -1.81507 2.57282 -1.71562 0.36973 -1.62225 0.37248 2.45784 3.02615 -1.18751 0.96720 0.95015 3.01967 -1.10880 -1.19879 0.87072 3.02544 3.00892 -1.19422 0.94516 -1.06777 1.01228 -3.13153 1.03030 3.11035 -1.03346 -0.97624 1.15171 -3.05548 -3.09829 -0.97034 1.10566 1.09371 -3.06152 -0.98553 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00085 0.00019 0.00003 -0.00032 -0.00018 0.00010 -0.00001 -0.00004 0.00001 0.00003 -0.00002 -0.00006 0.00012 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00022 0.00002 0.00008 0.00023 0.00002 -0.00004 0.00003 -0.00002 -0.00003 0.00000 0.00004 0.00002 -0.00006 -0.00005 -0.00006 -0.00002 -0.00007 0.00004 0.00165 -0.00042 -0.00037 -0.00014 0.00006 -0.00010 0.00003 -0.00007 0.00005 0.00022 0.00026 -0.00032 -0.00041 0.00013 0.00009 -0.00002 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6.944074 7.156830 8.126024 4.558246 4.652569 1.090909 1.751064 1.788773 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;12;13;16;19;20;21;25;31;37;7;8;9;10;11;14;15;17;18;22;23;24;26;27;28;29;30;32;33;34;35;36;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0C0C0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0H0H0C0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9731,-1.6855,-.4933;1.8308,-.5781,-.192;.6087,-1.7029,1.1078;-.7663,-1.0291,1.1785;-.9978,-.4021,-.2098;-.3829,-1.4447,-1.1344;.6432,-2.767,1.3542;1.5015,-2.5938,-.7786;-1.5221,-1.794,1.3707;-.8255,-.3064,1.9946;1.3463,-1.2383,1.774;-2.5191,1.4576,.1585;-1.0656,1.9592,.3381;-3.0191,1.3872,1.1286;-3.1172,2.1403,-.4478;-.2111,.9109,-.3901;-.9145,2.9634,-.0643;-.8173,2.0083,1.4008;1.3163,.8355,-.085;-2.4344,.0614,-.5027;2.0872,1.6076,-1.1962;1.6658,2.6142,-1.2428;3.1526,1.6976,-.9781;1.9607,1.15,-2.1806;1.7024,1.4653,1.2691;1.4335,2.5221,1.254;1.1802,1.0024,2.1087;2.7751,1.4113,1.4588;-.2941,1.1335,-1.4621;-2.485,.1996,-1.5908;-3.5556,-.8864,-.1035;-3.4389,-1.8758,-.5556;-3.6195,-1.0101,.9814;-4.5186,-.4932,-.4373;-.2915,-1.104,-2.1691;-.9428,-2.3845,-1.1387;3.2772,-.8694,-.0239;3.71,-.7992,-1.0319;3.8092,-.1671,.6139;3.4509,-1.8932,.3106; 1.0255272 0.5526763 0.4469681 1 -586.305511010 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=1908187548. 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= 9.98D+01 2.42D+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= 5.64D+00 2.80D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.63D-02 2.16D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 8.28D-05 6.10D-04. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.05D-07 2.07D-05. 78 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 9.32D-11 6.16D-07. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 9.43D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 682 with 123 vectors. Isotropic polarizability for W= 0.000000 145.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4904.400S 2026-01-10T16:55:59.000 -10.51299 -10.44191 -10.44083 -10.43491 -10.41739 -10.39227 -10.39093 -10.38977 -10.38879 -10.38560 -10.38471 -10.36472 -10.36099 -10.34926 -10.33853 -1.08961 -1.00766 -0.99470 -0.93752 -0.90401 -0.88914 -0.87618 -0.85737 -0.83372 -0.79452 -0.77595 -0.76527 -0.71795 -0.69495 -0.67778 -0.65314 -0.64484 -0.64025 -0.62076 -0.60287 -0.60104 -0.58715 -0.57572 -0.57396 -0.56507 -0.54830 -0.54656 -0.53873 -0.53266 -0.52692 -0.52182 -0.51586 -0.51152 -0.50587 -0.49234 -0.48747 -0.46501 -0.45932 -0.44837 -0.44460 -0.43862 -0.42983 -0.23262 -0.06596 -0.05159 -0.03780 -0.03233 -0.02254 -0.02146 -0.00621 0.00211 0.00677 0.01808 0.02313 0.02574 0.02936 0.03606 0.03974 0.04295 0.05280 0.05741 0.06234 0.06653 0.07145 0.08316 0.08752 0.08861 0.09131 0.09930 0.10557 0.11086 0.11998 0.12485 0.12844 0.13534 0.14602 0.15373 0.16454 0.16967 0.17926 0.18376 0.19860 0.21787 0.22893 0.24938 0.34333 0.35666 0.37272 0.37908 0.38868 0.40588 0.41551 0.42897 0.43669 0.44646 0.45417 0.46193 0.47718 0.48466 0.50191 0.50985 0.51378 0.53018 0.53721 0.55517 0.56026 0.56917 0.57374 0.57881 0.58461 0.60022 0.60791 0.63188 0.64354 0.65283 0.66936 0.67670 0.67759 0.68526 0.70236 0.70953 0.71311 0.71671 0.72829 0.73088 0.73830 0.74159 0.75189 0.75867 0.76430 0.77280 0.77716 0.78353 0.79032 0.79707 0.80289 0.80917 0.81085 0.82150 0.82981 0.83116 0.84068 0.84748 0.85226 0.85659 0.87065 0.88234 0.89984 0.90632 0.91607 0.92315 0.94276 0.95239 1.02460 1.03208 1.06644 1.10559 1.14537 1.14801 1.16825 1.18519 1.20423 1.25012 1.26768 1.30988 1.34107 1.38345 1.39022 1.40447 1.42090 1.43304 1.45920 1.47002 1.48556 1.49167 1.51163 1.54451 1.55498 1.57109 1.58632 1.60242 1.61042 1.64161 1.65614 1.66524 1.67273 1.67671 1.70831 1.71427 1.71913 1.72003 1.73756 1.74208 1.76227 1.76534 1.78210 1.79231 1.80822 1.81562 1.83339 1.84164 1.86333 1.87841 1.88391 1.88874 1.89723 1.90276 1.91393 1.92505 1.93766 1.94700 1.95149 1.95921 1.97344 1.97892 1.98498 1.98955 1.99792 2.00404 2.01249 2.01793 2.02819 2.03170 2.04750 2.05434 2.06413 2.07528 2.09326 2.10876 2.11774 2.13891 2.16040 2.17322 2.19026 2.19926 2.21712 2.22234 2.23847 2.25692 2.26695 2.28303 2.29642 2.30682 2.31598 2.32307 2.33169 2.35182 2.35821 2.37281 2.37832 2.39162 2.40193 2.40467 2.42289 2.42724 2.44820 2.47573 2.48069 2.50790 2.51881 2.52161 2.53782 2.55659 2.56918 2.58648 2.59283 2.59494 2.60731 2.62367 2.63730 2.64757 2.66268 2.66964 2.67658 2.69181 2.69550 2.70301 2.71470 2.72555 2.74533 2.75469 2.75549 2.77123 2.78739 2.78927 2.81314 2.81551 2.82416 2.83691 2.87842 2.88371 2.90400 2.95444 2.98621 3.02733 3.07231 3.09482 3.11989 3.13670 3.14860 3.16270 3.19867 3.22988 3.25314 3.27293 3.29352 3.30156 3.30731 3.31767 3.32176 3.32613 3.33789 3.36890 3.37533 3.39419 3.39820 3.42020 3.43594 3.44914 3.47982 4.13066 4.25547 4.32422 4.33706 4.37835 4.40758 4.43877 4.45733 4.52494 4.54831 4.62239 4.69819 4.74485 4.81825 4.86580 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 C C H H C H H C C C H H H C H H H H H C H H H H H C H H H -0.205425 0.196757 -0.318291 -0.225879 -0.063926 -0.213470 0.224840 0.195312 0.181307 0.164163 0.200449 -0.261299 -0.263981 0.150293 0.162107 -0.103311 0.156111 0.141092 -0.082396 -0.107305 -0.402156 0.191317 0.164766 0.163017 -0.391885 0.186737 0.155341 0.152873 0.152374 0.142342 -0.410154 0.137725 0.139768 0.165996 0.170783 0.173038 -0.442076 0.226210 0.197815 0.199022 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 16 19 20 21 25 31 37 C C C C C C C C C C C C C C C -0.010113 0.196757 0.106998 0.119591 -0.063926 0.130351 0.051101 0.033222 0.049062 -0.082396 0.035037 0.116943 0.103066 0.033335 0.180971 1.00000 165.386 2.968 145.933 -2.217 -2.142 124.162 210.635 7.447 211.030 -6.342 -6.203 199.419 -5.1610 -0.0006 -0.0006 0.0007 7.1394 10.7812 62.4536 77.6626 106.0046 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 62.4417 77.6453 105.9792 170.1071 186.0874 192.1526 231.4440 233.7588 246.3934 267.4938 289.7775 300.2515 308.9469 313.8252 337.8120 357.9967 402.2676 411.7659 449.3203 471.3339 521.9053 565.4787 568.4758 610.8482 613.5602 648.3731 710.7862 721.4878 767.9061 803.2534 838.2527 865.5694 897.5758 911.0139 927.0531 941.9681 957.8408 973.3725 980.0127 996.6635 1010.5725 1015.2140 1024.8011 1042.2786 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