Gaussian 16 GINC-WATSON GMALLOCI remark line goes here ES64L-G16RevA.03 23-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 56 56 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 382.3299999999998 0 1 AuxInfo=1/0/N:1;2;3;5;6;7;8;10;11;12;13;16;17;19;20;22;23;24;25;26;27;28;29;4;14;15;9;18;21;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/rA:56nC0C0C0N0C0C0C0C0O0C0C0C0C0N0N0C0C0O0C0C0S0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2169,-4.4533,.9607;2.0296,-4.8159,-.1228;1.4841,-5.281,-1.2776;.1559,-5.3078,-1.4177;-.7647,-4.8179,-.4447;-.1403,-4.4652,.8377;1.8957,-4.0035,2.1994;3.2241,-4.7987,2.4933;3.8902,-5.2719,1.2885;3.4798,-4.6511,.0543;4.2435,-3.9133,3.2706;2.8973,-6.0725,3.3291;-.9443,-4.1364,1.7877;-1.6682,-3.826,2.6238;2.1664,-5.7283,-2.3526;2.9379,-6.9538,-2.3159;2.4414,-7.9246,-3.4184;2.3707,-7.2639,-4.6995;1.5515,-6.076,-4.695;2.051,-5.0622,-3.6324;-1.6241,-3.3897,-1.196;-.3833,-2.0489,-1.1998;-1.0575,-.6991,-1.525;-.0945,.43,-1.5289;.5605,.8048,-2.7254;1.4305,1.9094,-2.7448;1.6628,2.6438,-1.5676;1.0451,2.2578,-.364;.1743,1.1529,-.3421;.4034,.2798,-3.5908;1.8896,2.1798,-3.6175;2.2826,3.4552,-1.5865;1.2245,2.7826,.4953;-.2667,.8847,.543;-1.5485,-.7665,-2.4986;-1.8427,-.5006,-.7901;.3864,-2.2801,-1.9385;.0874,-1.9753,-.218;1.3634,-4.2097,-3.6092;3.0334,-4.6819,-3.9278;.5067,-6.3387,-4.5024;1.6045,-5.6207,-5.6865;1.4643,-8.3364,-3.1486;3.1411,-8.7582,-3.5091;2.8761,-7.4614,-1.3482;3.9897,-6.7236,-2.5084;2.1276,-2.9457,2.0408;4.0777,-5.08,-.7459;4.5666,-3.0688,2.659;5.131,-4.4892,3.5381;3.7963,-3.5242,4.187;2.441,-5.8034,4.2844;2.2023,-6.7161,2.7865;3.8027,-6.6461,3.5349;1.2538,-4.0425,3.0838;3.7159,-3.5832,.0768; g16 Output=mol.log NProcShared=12 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 2 6 7 3 10 4 15 5 6 21 13 8 47 55 9 11 12 10 48 56 49 50 51 52 53 54 14 16 20 17 45 46 18 43 44 19 20 41 42 39 40 22 23 37 38 24 35 36 25 29 26 30 27 31 28 32 29 33 34 1.4021 1.3628 1.4823 1.3592 1.4702 1.3358 1.3495 1.4263 1.4693 1.8284 1.2873 1.5759 1.0945 1.0934 1.4557 1.558 1.5582 1.4413 1.0871 1.0939 1.0917 1.0912 1.0914 1.0924 1.0916 1.0914 1.1487 1.4487 1.4473 1.5506 1.0945 1.0937 1.4432 1.0941 1.0921 1.443 1.5513 1.0944 1.0923 1.0955 1.094 1.8269 1.5434 1.0916 1.0913 1.484 1.0926 1.0937 1.4146 1.4155 1.4062 1.0243 1.4068 1.0225 1.4068 1.0213 1.407 1.0228 1.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 1 1 1 8 8 47 7 7 7 9 9 11 8 2 2 2 9 9 48 8 8 8 49 49 50 8 8 8 52 52 53 3 3 16 15 15 15 17 17 45 16 16 16 18 18 43 17 18 18 18 20 20 41 15 15 15 19 19 39 5 21 21 21 23 23 37 22 22 22 24 24 35 23 23 25 24 24 26 25 25 27 26 26 28 27 27 29 24 24 28 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 7 3 10 10 4 15 15 5 6 21 21 5 13 13 8 47 55 47 55 55 9 11 12 11 12 12 10 9 48 56 48 56 56 49 50 51 50 51 51 52 53 54 53 54 54 16 20 20 17 45 46 45 46 46 18 43 44 43 44 44 19 20 41 42 41 42 42 19 39 40 39 40 40 22 23 37 38 37 38 38 24 35 36 35 36 36 25 29 29 26 30 30 27 31 31 28 32 32 29 33 33 28 34 34 120.3439 117.3115 122.2825 120.8242 116.7207 122.4509 119.6752 125.962 114.3599 124.2825 113.8035 106.9391 111.7702 120.2727 123.5812 116.1066 112.8763 105.6165 113.3445 109.6336 109.0284 106.0248 113.2913 110.9723 109.6143 107.3543 105.9109 109.5216 116.0044 109.6157 114.1813 108.9567 107.6843 109.959 106.3596 110.7124 110.7641 110.6963 107.7572 108.4151 108.3958 110.8134 110.4218 110.9067 108.2959 108.1275 108.1778 121.9704 120.7683 117.0098 109.9429 112.6214 109.2462 108.6759 108.331 107.915 111.1148 110.2581 109.3791 110.329 107.8836 107.7811 113.6987 110.9322 110.176 108.2256 110.1064 109.4929 107.8317 109.3078 112.9174 109.0985 108.7188 109.3554 107.3806 104.7685 110.2214 108.9538 109.9138 110.5291 108.601 108.6002 112.4927 109.2787 109.3143 109.6435 109.2461 106.6965 120.2877 120.6377 119.0729 120.4191 120.5183 119.0613 120.0398 119.8215 120.138 120.0167 119.967 120.0159 120.0315 120.0694 119.8983 120.371 120.5896 119.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A107 A108 6 6 13 13 14 14 23 23 -1 -2 178.9333 estimate D2E/DX2|estimate D2E/DX2 179.8813 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 6 6 7 7 2 2 7 7 2 2 2 6 6 6 1 1 10 10 1 1 1 3 3 3 2 15 2 2 4 4 3 3 4 4 21 21 4 6 1 1 1 47 47 47 55 55 55 7 11 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 8 8 8 3 3 3 20 20 20 3 3 3 16 16 16 15 15 15 45 45 45 46 46 46 16 43 44 17 17 17 18 18 18 41 41 41 42 42 42 5 5 5 21 21 21 37 37 37 38 38 38 22 22 35 35 36 36 23 23 29 29 23 23 25 25 24 24 30 30 25 25 31 31 26 26 32 32 27 27 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 2 2 2 2 6 6 6 6 7 7 7 7 7 7 3 3 3 3 10 10 10 10 10 10 4 4 15 15 15 15 5 5 6 6 6 6 21 21 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 3 10 3 10 5 13 5 13 8 47 55 8 47 55 4 15 4 15 9 48 56 9 48 56 5 5 16 20 16 20 6 21 1 13 1 13 22 22 9 11 12 9 11 12 9 11 12 10 10 10 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 48 56 17 45 46 17 45 46 19 39 40 19 39 40 18 43 44 18 43 44 18 43 44 19 19 19 20 41 42 15 39 40 15 39 40 15 39 40 23 37 38 24 35 36 24 35 36 24 35 36 25 29 25 29 25 29 26 30 26 30 28 34 28 34 27 31 27 31 28 32 28 32 29 33 29 33 24 34 24 34 -5.0064 174.2759 177.7931 -2.9246 -1.9149 -179.541 175.1428 -2.4832 -37.048 82.7274 -161.6255 145.8097 -94.4149 21.2322 4.6059 -176.0469 -174.6344 4.7128 50.4053 171.3049 -69.9642 -130.3251 -9.4255 109.3054 2.9534 -176.4665 68.0372 -117.897 -112.5854 61.4803 -9.1962 114.7286 8.4238 -173.7786 -112.8461 64.9515 -73.5482 51.6174 29.7903 150.6404 -88.261 -87.6442 33.2059 154.3046 156.6933 -82.4566 38.6421 16.7617 -106.1118 136.9435 -64.7933 175.73 55.4635 59.5008 -59.9759 179.7576 174.0536 54.5769 -65.6896 -60.5681 59.4251 179.3312 176.8794 -63.1273 56.7787 61.4025 -178.6042 -58.6981 -56.8954 178.35 62.8623 122.7495 1.4019 -118.496 -51.5281 -172.8757 67.2264 -122.0461 -0.8942 118.4197 52.3044 173.4563 -67.2298 50.417 -72.2323 169.4155 174.0978 51.4485 -66.9037 -68.8984 168.4523 50.1002 -55.7623 66.846 -175.6541 56.8035 -65.3825 176.9418 -52.2691 -175.9363 67.1064 69.9574 -53.7098 -170.6671 -171.6503 64.6824 -52.2748 -167.8169 70.7406 -48.1479 179.4746 -58.5002 57.9301 -60.0248 62.0003 178.4306 59.0133 -178.9616 -62.5312 91.0561 -89.4292 -30.7621 148.7526 -147.3606 32.1542 177.3129 -2.2804 -2.2094 178.1973 -177.3106 2.2323 2.21 -178.2471 0.4961 -179.1905 -179.9047 0.4088 1.2471 -178.975 -179.0673 0.7105 -1.2453 179.0774 178.9769 -0.7003 -0.4982 179.9518 179.1795 -0.3704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 56 1.00e+00 60 F Berny optimization. local minimum Step number 43 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00120 0.00153 0.00233 0.00243 0.00256 0.00291 0.00567 0.00709 0.00849 0.00909 0.01096 0.01490 0.01527 0.01719 0.01894 0.01921 0.01942 0.01953 0.01969 0.01983 0.01998 0.01998 0.02001 0.02004 0.02063 0.02145 0.02854 0.03164 0.03500 0.03739 0.03811 0.04309 0.04370 0.04608 0.04858 0.04958 0.05035 0.05138 0.05443 0.05461 0.05466 0.05523 0.05533 0.05560 0.05593 0.05698 0.05816 0.06142 0.06218 0.06308 0.06472 0.07812 0.08321 0.08813 0.08917 0.09140 0.09195 0.09277 0.09399 0.09467 0.10219 0.10933 0.11135 0.11482 0.11525 0.11660 0.11927 0.12812 0.13364 0.13872 0.14467 0.15942 0.15984 0.15993 0.15997 0.15999 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1.89092 1.89150 1.89084 1.93695 1.93484 1.91638 1.89524 1.89132 1.88787 2.12898 2.11472 1.96881 1.92228 1.92605 1.91281 1.88864 1.91532 1.89845 1.95589 1.90763 1.91581 1.92166 1.86587 1.89581 1.93279 1.92981 1.92219 1.86280 1.92009 1.92870 1.89930 1.94579 1.90644 1.87694 1.93361 1.89837 1.90133 1.78127 1.90443 1.89222 1.89389 1.94179 1.93896 1.89138 1.93583 1.91058 1.91120 1.91779 1.91653 1.87075 2.10724 2.10677 2.06888 2.10862 2.08482 2.08973 2.09647 2.09048 2.09623 2.08732 2.09794 2.09792 2.09640 2.09624 2.09053 2.10869 2.08465 2.08983 3.14203 3.13920 -0.09476 2.99995 3.09106 -0.09742 -0.06278 3.12792 3.03083 -0.06165 -0.73470 1.36263 -2.88398 2.45313 -1.73272 0.30385 0.19866 -2.98036 -2.88842 0.21574 0.95027 3.04647 -1.16770 -2.24371 -0.14751 1.92150 -0.13412 3.04278 0.76093 -2.80420 -2.41667 0.30139 -0.03627 3.12239 0.13470 -3.05593 -3.02388 0.06867 0.02503 -3.10023 0.74342 2.81736 -1.31547 -1.34768 0.72626 2.87661 2.91509 -1.29415 0.85620 0.08448 -2.01686 2.19145 -1.06279 3.13127 1.03715 1.05662 -1.03251 -3.12663 3.07400 0.98487 -1.10926 -1.13353 0.97414 3.05909 3.03386 -1.14165 0.94329 1.00428 3.11195 -1.08629 -0.92803 -3.10030 1.17196 1.87942 -0.20471 -2.29499 -0.87076 -2.95489 1.23802 -1.86199 0.28075 2.34169 0.89179 3.03452 -1.18772 0.94817 -1.18700 3.01860 3.05492 0.91975 -1.15784 -1.15910 2.98891 0.91133 -1.04725 1.07991 3.13620 1.04135 -1.08441 3.13981 -0.96253 -3.08963 1.10419 1.16446 -0.96264 -3.05201 -3.02107 1.13501 -0.95435 3.11177 0.99434 -1.05642 3.13273 -1.03136 1.01482 -1.06344 1.05565 3.10183 1.04541 -3.11869 -1.07251 1.56024 -1.55484 -0.55461 2.61350 -2.60816 0.55994 -3.11549 0.03188 0.00015 -3.13566 3.11548 -0.03183 -0.00017 3.13570 0.00043 -3.13667 3.13622 -0.00088 -0.00098 -3.13813 3.13610 -0.00105 0.00096 -3.13600 3.13811 0.00115 -0.00039 -3.13624 3.13659 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000126 0.000024 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -5.461958e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 2 6 7 3 10 4 15 5 6 21 13 8 47 55 9 11 12 10 48 56 49 50 51 52 53 54 14 16 20 17 45 46 18 43 44 19 20 41 42 39 40 22 23 37 38 24 35 36 25 29 26 30 27 31 28 32 29 33 34 1.3902 1.4117 1.5048 1.4204 1.5112 1.3534 1.3764 1.3227 1.4185 1.7836 1.4216 1.5549 1.0986 1.0927 1.4552 1.5318 1.5329 1.4285 1.088 1.1019 1.0943 1.0939 1.0949 1.0946 1.0939 1.0939 1.1668 1.4701 1.4675 1.5343 1.0895 1.0972 1.4227 1.1017 1.0937 1.4277 1.5271 1.1007 1.0934 1.0887 1.0978 1.84 1.5377 1.0915 1.0915 1.5157 1.0954 1.0955 1.4019 1.402 1.3961 1.0872 1.3968 1.0862 1.3968 1.086 1.3961 1.0862 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 1 1 1 8 8 47 7 7 7 9 9 11 8 2 2 2 9 9 48 8 8 8 49 49 50 8 8 8 52 52 53 3 3 16 15 15 15 17 17 45 16 16 16 18 18 43 17 18 18 18 20 20 41 15 15 15 19 19 39 5 21 21 21 23 23 37 22 22 22 24 24 35 23 23 25 24 24 26 25 25 27 26 26 28 27 27 29 24 24 28 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 7 3 10 10 4 15 15 5 6 21 21 5 13 13 8 47 55 47 55 55 9 11 12 11 12 12 10 9 48 56 48 56 56 49 50 51 50 51 51 52 53 54 53 54 54 16 20 20 17 45 46 45 46 46 18 43 44 43 44 44 19 20 41 42 41 42 42 19 39 40 39 40 40 22 23 37 38 37 38 38 24 35 36 35 36 36 25 29 29 26 30 30 27 31 31 28 32 32 29 33 33 28 34 34 119.9561 115.9635 124.0277 118.2943 113.6387 128.0025 120.733 122.5668 116.6676 120.2449 122.6944 118.9185 118.3802 116.9828 121.5419 121.4138 112.3669 108.2044 111.584 108.8197 109.2796 106.3676 111.5469 109.9085 110.7624 107.255 106.1203 111.1476 115.9376 110.9693 113.9228 108.5452 106.439 110.2902 106.5679 110.5612 110.1279 111.017 108.3419 108.3747 108.3372 110.9789 110.8581 109.8002 108.589 108.3646 108.1668 121.9813 121.1646 112.8045 110.1385 110.3546 109.5956 108.2109 109.7397 108.773 112.064 109.2993 109.7678 110.1029 106.9063 108.6218 110.7406 110.5701 110.1334 106.7305 110.0128 110.5065 108.822 111.4855 109.231 107.541 110.7878 108.7686 108.938 102.0592 109.1158 108.4165 108.5121 111.2562 111.0941 108.368 110.9151 109.4683 109.5035 109.8815 109.8089 107.1861 120.7361 120.7091 118.5379 120.8149 119.4515 119.7327 120.1187 119.7759 120.1049 119.5944 120.2032 120.2019 120.1149 120.1059 119.7787 120.8193 119.4417 119.7383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 6 13 14 23 -1 180.0249 -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 D144 D145 D146 D147 D148 6 6 7 7 2 2 7 7 2 2 2 6 6 6 1 1 10 10 1 1 1 3 3 3 2 15 2 2 4 4 3 3 4 4 21 21 4 6 1 1 1 47 47 47 55 55 55 7 11 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 8 8 8 3 3 3 20 20 20 3 3 3 16 16 16 15 15 15 45 45 45 46 46 46 16 43 44 17 17 17 18 18 18 41 41 41 42 42 42 5 5 5 21 21 21 37 37 37 38 38 38 22 22 35 35 36 36 23 23 29 29 23 23 25 25 24 24 30 30 25 25 31 31 26 26 32 32 27 27 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 2 2 2 2 6 6 6 6 7 7 7 7 7 7 3 3 3 3 10 10 10 10 10 10 4 4 15 15 15 15 5 5 6 6 6 6 21 21 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 3 10 3 10 5 13 5 13 8 47 55 8 47 55 4 15 4 15 9 48 56 9 48 56 5 5 16 20 16 20 6 21 1 13 1 13 22 22 9 11 12 9 11 12 9 11 12 10 10 10 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 48 56 17 45 46 17 45 46 19 39 40 19 39 40 18 43 44 18 43 44 18 43 44 19 19 19 20 41 42 15 39 40 15 39 40 15 39 40 23 37 38 24 35 36 24 35 36 24 35 36 25 29 25 29 25 29 26 30 26 30 28 34 28 34 27 31 27 31 28 32 28 32 29 33 29 33 24 34 24 -5.4292 171.8846 177.1047 -5.5815 -3.597 179.2168 173.654 -3.5322 -42.0952 78.0731 -165.2398 140.5538 -99.2778 17.4093 11.3824 -170.7623 -165.4943 12.3609 54.4467 174.5502 -66.9044 -128.5552 -8.4518 110.0937 -7.6842 174.3384 43.5981 -160.6689 -138.4649 17.2682 -2.0783 178.8999 7.718 -175.092 -173.2553 3.9348 1.4341 -177.6302 42.5948 161.4229 -75.371 -77.2166 41.6116 164.8177 167.0224 -74.1494 49.0567 4.8403 -115.5575 125.5606 -60.8932 179.4085 59.4241 60.54 -59.1584 -179.1427 176.1271 56.4287 -63.5556 -64.9465 55.8142 175.2728 173.8275 -65.4119 54.0467 57.541 178.3016 -62.2398 -53.1724 -177.634 67.1482 107.6828 -11.729 -131.4931 -49.8907 -169.3025 70.9334 -106.6841 16.0857 134.1688 51.0955 173.8653 -68.0516 54.3261 -68.0102 172.9532 175.0339 52.6976 -66.339 -66.4116 171.2521 52.2155 -60.0032 61.8745 179.691 59.6648 -62.1319 179.8977 -55.149 -177.0227 63.2653 66.7187 -55.155 -174.8671 -173.0947 65.0315 -54.6805 178.2921 56.9724 -60.5273 179.4924 -59.0925 58.1447 -60.9307 60.4844 177.7216 59.8974 -178.6875 -61.4502 89.3969 -89.0839 -31.7752 149.744 -149.4351 32.084 -178.5047 1.8269 0.0086 -179.6599 178.5039 -1.8239 -0.0098 179.6624 0.0244 -179.718 179.692 -0.0505 -0.0562 -179.8016 179.6854 -0.06 0.055 -179.6798 179.8004 0.0657 -0.0221 -179.6933 179.7136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.3299999999998 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2.50153 2.51048 2.51492 2.52919 2.53336 2.53961 2.55618 2.57819 2.58377 2.59631 2.60758 2.61327 2.62038 2.62918 2.63285 2.64123 2.65479 2.65911 2.67189 2.67274 2.68300 2.70383 2.71682 2.72337 2.72977 2.73414 2.73645 2.74154 2.74297 2.75297 2.75525 2.75920 2.76954 2.77880 2.78800 2.80300 2.80402 2.80717 2.81583 2.82083 2.83068 2.84613 2.86779 2.87287 2.87698 2.87946 2.89096 2.89948 2.91915 2.92361 2.93703 2.94014 2.95528 2.97280 2.99311 3.00313 3.02333 3.03907 3.04043 3.06240 3.11462 3.13338 3.19378 3.19462 3.22765 3.23064 3.23736 3.24489 3.24776 3.25901 3.27403 3.29027 3.30260 3.31504 3.32936 3.33092 3.34870 3.35070 3.40623 3.42920 3.43272 3.43643 3.44439 3.46060 3.46771 3.48103 3.48960 3.50200 3.50568 3.51382 3.52754 3.53568 3.54399 3.89348 3.94908 3.95467 4.05325 4.06756 4.13233 4.14123 4.15785 4.19201 4.19665 4.23534 4.26755 4.30869 4.32475 4.36389 4.38527 4.40000 4.43545 4.47517 4.48918 4.52892 4.56451 4.59414 4.63207 4.65996 4.67363 4.72461 4.74281 4.83591 4.88378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C C C N C C C C O C C C C N N C C O C C S C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.157868 0.019909 0.470705 -0.559875 0.076904 0.049848 -0.280616 0.275528 -0.538553 -0.004782 -0.312466 -0.307422 0.225562 -0.563409 -0.493534 -0.083410 0.047032 -0.502788 0.041641 -0.055154 0.131228 -0.318197 -0.264038 0.095206 -0.127531 -0.101141 -0.101930 -0.101197 -0.127413 0.098557 0.102200 0.101192 0.102189 0.098543 0.128270 0.128302 0.158781 0.159110 0.142869 0.122860 0.106383 0.118228 0.103906 0.121762 0.142337 0.129866 0.145338 0.127729 0.110572 0.110611 0.111684 0.109964 0.109319 0.112714 0.130943 0.117797 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5026 -0.8918 -4.8920 6.7082 -163.7037 -160.9293 -191.3935 -15.5152 10.1813 3.1908 8.3051 11.0795 -19.3847 -15.5152 10.1813 3.1908 -696.8435 1610.8674 166.1142 -166.2818 521.2281 78.8131 -225.5954 639.0511 92.6551 -53.1523 -5494.7422 -20188.3738 -8612.3821 4585.2660 -458.5507 4543.2394 1543.8033 -73.3059 1456.1816 -4323.0696 -2240.4854 -4854.2893 584.7564 -24.0283 1464.9520 0 -1605.6303159 3.825E-9 3.516E-7 6.1746733,8.2373577,-14.412031,-11.5351562,7.5695436,2.3722781 C01 [X(C23H27N3O2S1)] 1.7714621 -0.3508527 -1.92465 0.000000301 0.000000295 0.000000154 0.000000239 0.000000261 -0.000000030 0.000000021 0.000000074 -0.000000013 0.000000034 0.000000010 -0.000000078 0.000000089 0.000000184 -0.000000056 0.000000144 0.000000343 0.000000050 0.000000400 0.000000486 0.000000201 0.000000437 0.000000459 0.000000274 0.000000321 0.000000340 0.000000252 0.000000208 0.000000236 0.000000109 0.000000532 0.000000637 0.000000334 0.000000429 0.000000372 0.000000532 0.000000252 0.000000407 0.000000223 0.000000403 0.000000481 0.000000099 -0.000000027 -0.000000073 -0.000000031 -0.000000017 -0.000000091 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Gaussian 16 GINC-WATSON GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.3299999999998 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remark line goes here Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 2 6 7 3 10 4 15 5 6 21 13 8 47 55 9 11 12 10 48 56 49 50 51 52 53 54 14 16 20 17 45 46 18 43 44 19 20 41 42 39 40 22 23 37 38 24 35 36 25 29 26 30 27 31 28 32 29 33 34 1.3902 1.4117 1.5048 1.4204 1.5112 1.3534 1.3764 1.3227 1.4185 1.7836 1.4216 1.5549 1.0986 1.0927 1.4552 1.5318 1.5329 1.4285 1.088 1.1019 1.0943 1.0939 1.0949 1.0946 1.0939 1.0939 1.1668 1.4701 1.4675 1.5343 1.0895 1.0972 1.4227 1.1017 1.0937 1.4277 1.5271 1.1007 1.0934 1.0887 1.0978 1.84 1.5377 1.0915 1.0915 1.5157 1.0954 1.0955 1.4019 1.402 1.3961 1.0872 1.3968 1.0862 1.3968 1.086 1.3961 1.0862 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 1 1 1 8 8 47 7 7 7 9 9 11 8 2 2 2 9 9 48 8 8 8 49 49 50 8 8 8 52 52 53 3 3 16 15 15 15 17 17 45 16 16 16 18 18 43 17 18 18 18 20 20 41 15 15 15 19 19 39 5 21 21 21 23 23 37 22 22 22 24 24 35 23 23 25 24 24 26 25 25 27 26 26 28 27 27 29 24 24 28 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 7 3 10 10 4 15 15 5 6 21 21 5 13 13 8 47 55 47 55 55 9 11 12 11 12 12 10 9 48 56 48 56 56 49 50 51 50 51 51 52 53 54 53 54 54 16 20 20 17 45 46 45 46 46 18 43 44 43 44 44 19 20 41 42 41 42 42 19 39 40 39 40 40 22 23 37 38 37 38 38 24 35 36 35 36 36 25 29 29 26 30 30 27 31 31 28 32 32 29 33 33 28 34 34 119.9561 115.9635 124.0277 118.2943 113.6387 128.0025 120.733 122.5668 116.6676 120.2449 122.6944 118.9185 118.3802 116.9828 121.5419 121.4138 112.3669 108.2044 111.584 108.8197 109.2796 106.3676 111.5469 109.9085 110.7624 107.255 106.1203 111.1476 115.9376 110.9693 113.9228 108.5452 106.439 110.2902 106.5679 110.5612 110.1279 111.017 108.3419 108.3747 108.3372 110.9789 110.8581 109.8002 108.589 108.3646 108.1668 121.9813 121.1646 112.8045 110.1385 110.3546 109.5956 108.2109 109.7397 108.773 112.064 109.2993 109.7678 110.1029 106.9063 108.6218 110.7406 110.5701 110.1334 106.7305 110.0128 110.5065 108.822 111.4855 109.231 107.541 110.7878 108.7686 108.938 102.0592 109.1158 108.4165 108.5121 111.2562 111.0941 108.368 110.9151 109.4683 109.5035 109.8815 109.8089 107.1861 120.7361 120.7091 118.5379 120.8149 119.4515 119.7327 120.1187 119.7759 120.1049 119.5944 120.2032 120.2019 120.1149 120.1059 119.7787 120.8193 119.4417 119.7383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A107 A108 6 6 13 13 14 14 23 23 -1 -2 180.0249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8632 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 6 6 7 7 2 2 7 7 2 2 2 6 6 6 1 1 10 10 1 1 1 3 3 3 2 15 2 2 4 4 3 3 4 4 21 21 4 6 1 1 1 47 47 47 55 55 55 7 11 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 8 8 8 3 3 3 20 20 20 3 3 3 16 16 16 15 15 15 45 45 45 46 46 46 16 43 44 17 17 17 18 18 18 41 41 41 42 42 42 5 5 5 21 21 21 37 37 37 38 38 38 22 22 35 35 36 36 23 23 29 29 23 23 25 25 24 24 30 30 25 25 31 31 26 26 32 32 27 27 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 2 2 2 2 6 6 6 6 7 7 7 7 7 7 3 3 3 3 10 10 10 10 10 10 4 4 15 15 15 15 5 5 6 6 6 6 21 21 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 3 10 3 10 5 13 5 13 8 47 55 8 47 55 4 15 4 15 9 48 56 9 48 56 5 5 16 20 16 20 6 21 1 13 1 13 22 22 9 11 12 9 11 12 9 11 12 10 10 10 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 48 56 17 45 46 17 45 46 19 39 40 19 39 40 18 43 44 18 43 44 18 43 44 19 19 19 20 41 42 15 39 40 15 39 40 15 39 40 23 37 38 24 35 36 24 35 36 24 35 36 25 29 25 29 25 29 26 30 26 30 28 34 28 34 27 31 27 31 28 32 28 32 29 33 29 33 24 34 24 34 -5.4292 171.8846 177.1047 -5.5815 -3.597 179.2168 173.654 -3.5322 -42.0952 78.0731 -165.2398 140.5538 -99.2778 17.4093 11.3824 -170.7623 -165.4943 12.3609 54.4467 174.5502 -66.9044 -128.5552 -8.4518 110.0937 -7.6842 174.3384 43.5981 -160.6689 -138.4649 17.2682 -2.0783 178.8999 7.718 -175.092 -173.2553 3.9348 1.4341 -177.6302 42.5948 161.4229 -75.371 -77.2166 41.6116 164.8177 167.0224 -74.1494 49.0567 4.8403 -115.5575 125.5606 -60.8932 179.4085 59.4241 60.54 -59.1584 -179.1427 176.1271 56.4287 -63.5556 -64.9465 55.8142 175.2728 173.8275 -65.4119 54.0467 57.541 178.3016 -62.2398 -53.1724 -177.634 67.1482 107.6828 -11.729 -131.4931 -49.8907 -169.3025 70.9334 -106.6841 16.0857 134.1688 51.0955 173.8653 -68.0516 54.3261 -68.0102 172.9532 175.0339 52.6976 -66.339 -66.4116 171.2521 52.2155 -60.0032 61.8745 179.691 59.6648 -62.1319 179.8977 -55.149 -177.0227 63.2653 66.7187 -55.155 -174.8671 -173.0947 65.0315 -54.6805 178.2921 56.9724 -60.5273 179.4924 -59.0925 58.1447 -60.9307 60.4844 177.7216 59.8974 -178.6875 -61.4502 89.3969 -89.0839 -31.7752 149.744 -149.4351 32.084 -178.5047 1.8269 0.0086 -179.6599 178.5039 -1.8239 -0.0098 179.6624 0.0244 -179.718 179.692 -0.0505 -0.0562 -179.8016 179.6854 -0.06 0.055 -179.6798 179.8004 0.0657 -0.0221 -179.6933 179.7136 0.0423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00109 0.00153 0.00262 0.00288 0.00341 0.00346 0.00504 0.00616 0.00720 0.00837 0.00946 0.01203 0.01389 0.01551 0.01627 0.01745 0.01768 0.01846 0.01886 0.02110 0.02225 0.02385 0.02485 0.02582 0.02661 0.02799 0.02876 0.03274 0.03410 0.03637 0.03892 0.03969 0.04092 0.04295 0.04357 0.04419 0.04422 0.04431 0.04523 0.04547 0.04631 0.04634 0.04759 0.04789 0.04989 0.05027 0.05776 0.05818 0.05992 0.06885 0.07106 0.07614 0.07825 0.07882 0.07953 0.08102 0.08216 0.08403 0.08763 0.09295 0.09321 0.09361 0.10195 0.10302 0.10321 0.10519 0.10669 0.10846 0.11075 0.11445 0.11548 0.11930 0.12315 0.12332 0.12352 0.12617 0.12854 0.13803 0.14285 0.14472 0.14735 0.15361 0.15714 0.16488 0.17157 0.17638 0.17894 0.17955 0.18443 0.18834 0.18951 0.19033 0.19136 0.19361 0.19735 0.19761 0.20812 0.20886 0.21126 0.21836 0.22971 0.23363 0.23937 0.24537 0.25786 0.26774 0.27051 0.27270 0.27492 0.27650 0.27712 0.28502 0.28965 0.29718 0.30364 0.30711 0.31349 0.31430 0.31683 0.32747 0.33017 0.33239 0.33359 0.33572 0.33798 0.33817 0.33881 0.33944 0.33984 0.34035 0.34086 0.34285 0.34401 0.34491 0.34548 0.34671 0.35023 0.35141 0.35355 0.35443 0.35533 0.35750 0.35820 0.35930 0.35958 0.36182 0.36191 0.36925 0.38123 0.40337 0.41497 0.41700 0.42972 0.45966 0.46818 0.47006 0.50473 0.50856 0.52876 0.56264 1.21183 Angle between quadratic step and forces= 75.36 degrees. 1 2 0.00001327 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.62716 2.66768 2.84365 2.68419 2.85570 2.55759 2.60103 2.49948 2.68055 3.37054 2.68651 2.93826 2.07615 2.06482 2.74996 2.89466 2.89680 2.69952 2.05609 2.08219 2.06801 2.06720 2.06902 2.06841 2.06712 2.06711 2.20494 2.77812 2.77309 2.89935 2.05879 2.07345 2.68848 2.08188 2.06678 2.69793 2.88584 2.08004 2.06626 2.05740 2.07460 3.47708 2.90584 2.06270 2.06273 2.86429 2.06995 2.07016 2.64926 2.64937 2.63832 2.05458 2.63956 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1.91653 1.87075 2.10724 2.10677 2.06888 2.10862 2.08482 2.08973 2.09647 2.09048 2.09623 2.08732 2.09794 2.09792 2.09640 2.09624 2.09053 2.10869 2.08465 2.08983 3.14203 3.13920 -0.09476 2.99995 3.09106 -0.09742 -0.06278 3.12792 3.03083 -0.06165 -0.73470 1.36263 -2.88398 2.45313 -1.73273 0.30385 0.19866 -2.98036 -2.88842 0.21574 0.95027 3.04647 -1.16770 -2.24371 -0.14751 1.92150 -0.13411 3.04278 0.76093 -2.80420 -2.41667 0.30139 -0.03627 3.12239 0.13470 -3.05593 -3.02387 0.06867 0.02502 -3.10024 0.74342 2.81736 -1.31547 -1.34768 0.72626 2.87661 2.91509 -1.29415 0.85620 0.08448 -2.01686 2.19145 -1.06279 3.13127 1.03715 1.05662 -1.03251 -3.12663 3.07400 0.98487 -1.10926 -1.13353 0.97414 3.05909 3.03386 -1.14165 0.94329 1.00428 3.11195 -1.08629 -0.92803 -3.10030 1.17196 1.87942 -0.20471 -2.29499 -0.87076 -2.95489 1.23802 -1.86199 0.28075 2.34169 0.89179 3.03452 -1.18772 0.94817 -1.18700 3.01860 3.05492 0.91975 -1.15783 -1.15910 2.98891 0.91133 -1.04725 1.07991 3.13620 1.04135 -1.08441 3.13981 -0.96253 -3.08963 1.10419 1.16446 -0.96264 -3.05201 -3.02107 1.13501 -0.95435 3.11179 0.99436 -1.05640 3.13273 -1.03136 1.01481 -1.06345 1.05565 3.10182 1.04540 -3.11869 -1.07251 1.56027 -1.55481 -0.55458 2.61352 -2.60814 0.55997 -3.11549 0.03188 0.00015 -3.13566 3.11548 -0.03183 -0.00017 3.13570 0.00043 -3.13667 3.13622 -0.00088 -0.00098 -3.13813 3.13610 -0.00105 0.00096 -3.13600 3.13811 0.00115 -0.00039 -3.13624 3.13659 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000052 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.607747e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 2 6 7 3 10 4 15 5 6 21 13 8 47 55 9 11 12 10 48 56 49 50 51 52 53 54 14 16 20 17 45 46 18 43 44 19 20 41 42 39 40 22 23 37 38 24 35 36 25 29 26 30 27 31 28 32 29 33 34 1.3902 1.4117 1.5048 1.4204 1.5112 1.3534 1.3764 1.3227 1.4185 1.7836 1.4216 1.5549 1.0986 1.0927 1.4552 1.5318 1.5329 1.4285 1.088 1.1019 1.0943 1.0939 1.0949 1.0946 1.0939 1.0939 1.1668 1.4701 1.4675 1.5343 1.0895 1.0972 1.4227 1.1017 1.0937 1.4277 1.5271 1.1007 1.0934 1.0887 1.0978 1.84 1.5377 1.0915 1.0915 1.5157 1.0954 1.0955 1.4019 1.402 1.3961 1.0872 1.3968 1.0862 1.3968 1.086 1.3961 1.0862 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 1 1 1 8 8 47 7 7 7 9 9 11 8 2 2 2 9 9 48 8 8 8 49 49 50 8 8 8 52 52 53 3 3 16 15 15 15 17 17 45 16 16 16 18 18 43 17 18 18 18 20 20 41 15 15 15 19 19 39 5 21 21 21 23 23 37 22 22 22 24 24 35 23 23 25 24 24 26 25 25 27 26 26 28 27 27 29 24 24 28 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 6 7 7 3 10 10 4 15 15 5 6 21 21 5 13 13 8 47 55 47 55 55 9 11 12 11 12 12 10 9 48 56 48 56 56 49 50 51 50 51 51 52 53 54 53 54 54 16 20 20 17 45 46 45 46 46 18 43 44 43 44 44 19 20 41 42 41 42 42 19 39 40 39 40 40 22 23 37 38 37 38 38 24 35 36 35 36 36 25 29 29 26 30 30 27 31 31 28 32 32 29 33 33 28 34 34 119.9561 115.9635 124.0277 118.2943 113.6387 128.0025 120.733 122.5668 116.6676 120.2449 122.6944 118.9185 118.3802 116.9828 121.5419 121.4138 112.3669 108.2044 111.584 108.8197 109.2796 106.3676 111.5469 109.9085 110.7624 107.255 106.1203 111.1476 115.9376 110.9693 113.9228 108.5452 106.439 110.2902 106.5679 110.5612 110.1279 111.017 108.3419 108.3747 108.3372 110.9789 110.8581 109.8002 108.589 108.3646 108.1668 121.9813 121.1646 112.8045 110.1385 110.3546 109.5956 108.2109 109.7397 108.773 112.064 109.2993 109.7678 110.1029 106.9063 108.6218 110.7406 110.5701 110.1334 106.7305 110.0128 110.5065 108.822 111.4855 109.231 107.541 110.7878 108.7686 108.938 102.0592 109.1158 108.4165 108.5121 111.2562 111.0941 108.368 110.9151 109.4683 109.5035 109.8815 109.8089 107.1861 120.7361 120.7091 118.5379 120.8149 119.4515 119.7327 120.1187 119.7759 120.1049 119.5944 120.2032 120.2019 120.1149 120.1059 119.7787 120.8193 119.4417 119.7383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A107 6 13 14 23 -1 180.0249 -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 D144 D145 D146 D147 D148 6 6 7 7 2 2 7 7 2 2 2 6 6 6 1 1 10 10 1 1 1 3 3 3 2 15 2 2 4 4 3 3 4 4 21 21 4 6 1 1 1 47 47 47 55 55 55 7 11 12 7 7 7 9 9 9 12 12 12 7 7 7 9 9 9 11 11 11 8 8 8 3 3 3 20 20 20 3 3 3 16 16 16 15 15 15 45 45 45 46 46 46 16 43 44 17 17 17 18 18 18 41 41 41 42 42 42 5 5 5 21 21 21 37 37 37 38 38 38 22 22 35 35 36 36 23 23 29 29 23 23 25 25 24 24 30 30 25 25 31 31 26 26 32 32 27 27 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 2 2 2 2 6 6 6 6 7 7 7 7 7 7 3 3 3 3 10 10 10 10 10 10 4 4 15 15 15 15 5 5 6 6 6 6 21 21 8 8 8 8 8 8 8 8 8 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 29 29 29 29 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 3 10 3 10 5 13 5 13 8 47 55 8 47 55 4 15 4 15 9 48 56 9 48 56 5 5 16 20 16 20 6 21 1 13 1 13 22 22 9 11 12 9 11 12 9 11 12 10 10 10 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 48 56 17 45 46 17 45 46 19 39 40 19 39 40 18 43 44 18 43 44 18 43 44 19 19 19 20 41 42 15 39 40 15 39 40 15 39 40 23 37 38 24 35 36 24 35 36 24 35 36 25 29 25 29 25 29 26 30 26 30 28 34 28 34 27 31 27 31 28 32 28 32 29 33 29 33 24 34 24 -5.4292 171.8846 177.1047 -5.5815 -3.597 179.2168 173.654 -3.5322 -42.0952 78.0731 -165.2398 140.5538 -99.2778 17.4093 11.3824 -170.7623 -165.4943 12.3609 54.4467 174.5502 -66.9044 -128.5552 -8.4518 110.0937 -7.6842 174.3384 43.5981 -160.6689 -138.4649 17.2682 -2.0783 178.8999 7.718 -175.092 -173.2553 3.9348 1.4341 -177.6302 42.5948 161.4229 -75.371 -77.2166 41.6116 164.8177 167.0224 -74.1494 49.0567 4.8403 -115.5575 125.5606 -60.8932 179.4085 59.4241 60.54 -59.1584 -179.1427 176.1271 56.4287 -63.5556 -64.9465 55.8142 175.2728 173.8275 -65.4119 54.0467 57.541 178.3016 -62.2398 -53.1724 -177.634 67.1482 107.6828 -11.729 -131.4931 -49.8907 -169.3025 70.9334 -106.6841 16.0857 134.1688 51.0955 173.8653 -68.0516 54.3261 -68.0102 172.9532 175.0339 52.6976 -66.339 -66.4116 171.2521 52.2155 -60.0032 61.8745 179.691 59.6648 -62.1319 179.8977 -55.149 -177.0227 63.2653 66.7187 -55.155 -174.8671 -173.0947 65.0315 -54.6805 178.2921 56.9724 -60.5273 179.4924 -59.0925 58.1447 -60.9307 60.4844 177.7216 59.8974 -178.6875 -61.4502 89.3969 -89.0839 -31.7752 149.744 -149.4351 32.084 -178.5047 1.8269 0.0086 -179.6599 178.5039 -1.8239 -0.0098 179.6624 0.0244 -179.718 179.692 -0.0505 -0.0562 -179.8016 179.6854 -0.06 0.055 -179.6798 179.8004 0.0657 -0.0221 -179.6933 179.7136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 56 56 56 1.00e+00 60 F 0.2464711 0.0831496 0.0661876 1 -1605.63031590 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 5.07D-14 1.00D-09 XBig12= 3.96D+02 1.11D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 5.07D-14 1.00D-09 XBig12= 5.55D+01 1.05D+00. 168 vectors produced by pass 2 Test12= 5.07D-14 1.00D-09 XBig12= 7.05D-01 8.65D-02. 168 vectors produced by pass 3 Test12= 5.07D-14 1.00D-09 XBig12= 2.69D-03 3.82D-03. 168 vectors produced by pass 4 Test12= 5.07D-14 1.00D-09 XBig12= 3.59D-06 1.31D-04. 112 vectors produced by pass 5 Test12= 5.07D-14 1.00D-09 XBig12= 4.15D-09 4.51D-06. 23 vectors produced by pass 6 Test12= 5.07D-14 1.00D-09 XBig12= 3.92D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 5.07D-14 1.00D-09 XBig12= 3.79D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 978 with 171 vectors. Isotropic polarizability for W= 0.000000 392.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT17422.400S 2021-10-23T04:26:26.000 -14.34027 -10.28183 -10.27680 -10.25163 -10.24204 -10.23941 -10.23677 -10.23393 -10.23018 -10.22963 -10.22746 -10.22212 -10.21922 -10.20358 -10.20094 -10.20031 -10.19920 -10.19116 -10.19104 -10.18994 -10.18985 -10.18977 -10.17474 -10.17406 -7.95525 -5.92026 -5.91610 -5.91063 -1.04154 -1.03109 -0.98737 -0.93322 -0.90993 -0.85838 -0.84520 -0.82304 -0.80562 -0.79458 -0.78043 -0.75712 -0.74399 -0.73189 -0.71261 -0.70271 -0.69097 -0.66969 -0.66430 -0.64574 -0.63009 -0.60480 -0.59354 -0.58402 -0.57865 -0.56004 -0.54424 -0.53032 -0.52494 -0.51038 -0.49452 -0.48137 -0.48013 -0.47611 -0.47135 -0.46652 -0.46177 -0.45793 -0.44659 -0.44025 -0.43879 -0.43017 -0.42204 -0.42049 -0.41763 -0.41401 -0.40914 -0.39909 -0.39813 -0.39508 -0.39090 -0.38375 -0.37490 -0.37405 -0.37328 -0.36901 -0.36491 -0.36072 -0.35608 -0.35148 -0.35114 -0.34786 -0.33959 -0.33694 -0.32762 -0.32357 -0.31633 -0.30509 -0.28675 -0.27961 -0.27019 -0.25253 -0.25127 -0.24596 -0.23868 -0.20781 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2.76954 2.77880 2.78800 2.80300 2.80402 2.80717 2.81583 2.82083 2.83068 2.84613 2.86779 2.87287 2.87698 2.87946 2.89096 2.89948 2.91915 2.92361 2.93703 2.94014 2.95528 2.97280 2.99311 3.00313 3.02333 3.03907 3.04043 3.06240 3.11462 3.13338 3.19378 3.19462 3.22765 3.23064 3.23736 3.24489 3.24776 3.25901 3.27403 3.29027 3.30260 3.31504 3.32936 3.33092 3.34870 3.35070 3.40623 3.42920 3.43272 3.43643 3.44439 3.46060 3.46771 3.48103 3.48960 3.50200 3.50568 3.51382 3.52754 3.53568 3.54399 3.89348 3.94908 3.95467 4.05325 4.06756 4.13233 4.14123 4.15785 4.19201 4.19665 4.23534 4.26755 4.30869 4.32475 4.36389 4.38527 4.40000 4.43545 4.47517 4.48918 4.52892 4.56451 4.59414 4.63207 4.65996 4.67363 4.72461 4.74281 4.83591 4.88378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 C C C N C C C C O C C C C N N C C O C C S C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.157869 0.019910 0.470705 -0.559875 0.076903 0.049847 -0.280615 0.275528 -0.538554 -0.004782 -0.312466 -0.307422 0.225560 -0.563406 -0.493534 -0.083411 0.047032 -0.502789 0.041641 -0.055154 0.131228 -0.318197 -0.264038 0.095206 -0.127534 -0.101142 -0.101930 -0.101197 -0.127410 0.098558 0.102200 0.101192 0.102189 0.098542 0.128270 0.128302 0.158781 0.159110 0.142869 0.122860 0.106383 0.118228 0.103906 0.121762 0.142337 0.129866 0.145338 0.127729 0.110572 0.110611 0.111684 0.109964 0.109319 0.112714 0.130943 0.117797 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 C C C N C C C C O C C C C N N C C O C C S C C C C C C C C 0.157869 0.019910 0.470705 -0.559875 0.076903 0.049847 -0.004334 0.275528 -0.538554 0.240744 0.020401 0.024575 0.225560 -0.563406 -0.493534 0.188792 0.272701 -0.502789 0.266252 0.210575 0.131228 -0.000306 -0.007466 0.095206 -0.028976 0.001058 -0.000738 0.000993 -0.028868 0.00000 334.749 -40.965 364.198 -37.966 -49.163 479.762 393.279 -28.406 391.938 -64.172 -33.611 543.017 -0.0020 -0.0017 -0.0011 2.1174 2.8330 4.7148 12.1205 18.4518 23.3803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0973 18.4265 23.3667 31.0258 34.7442 40.2713 55.7137 76.5423 82.6388 84.6395 93.7975 102.5373 122.9965 164.1887 166.7192 196.8797 220.4286 233.3461 240.5178 248.7654 256.0723 271.0653 293.1690 311.0776 323.2155 343.0383 345.6996 362.8470 383.7192 389.9774 398.9294 417.2260 428.9266 440.6519 454.3198 474.0079 482.2480 511.8536 516.3094 537.2179 556.2878 563.7044 577.1558 603.1911 633.9197 645.9811 672.5844 686.7021 693.5812 714.0723 734.9314 739.1341 746.8041 772.8599 775.4177 810.1179 843.3819 853.8208 861.3679 864.2383 874.4023 899.6489 919.4111 929.3030 931.6470 937.5813 954.1434 979.3030 981.3131 993.5674 1004.4825 1014.5882 1016.7828 1027.7683 1031.1180 1037.1841 1054.2325 1066.9976 1076.4846 1090.4639 1099.9578 1108.9407 1132.3378 1152.3379 1153.3535 1166.2887 1181.5363 1191.0429 1193.9747 1203.9943 1220.6862 1225.6905 1241.6061 1249.8750 1251.9511 1267.5192 1283.9598 1292.7257 1300.0922 1302.4655 1327.5262 1332.1882 1344.4161 1356.8339 1363.5405 1365.2509 1370.7590 1377.9028 1391.8516 1395.7550 1409.7550 1412.4578 1425.0501 1427.7047 1444.2439 1462.9716 1476.0186 1476.5612 1483.0262 1486.6252 1493.4590 1493.5786 1494.5764 1501.2815 1506.0321 1506.5810 1510.8244 1511.3071 1534.2735 1537.7777 1568.1485 1602.5764 1637.2337 1657.4923 2311.3663 2981.9377 2994.4656 3005.4760 3032.7304 3037.5491 3044.0137 3044.4340 3050.5911 3052.2955 3093.2988 3096.6170 3107.1384 3110.0668 3116.4187 3120.0888 3124.6574 3127.0148 3128.7367 3154.4346 3154.8552 3165.9522 3166.5264 3174.4689 3175.5657 3187.0535 3195.0960 3206.9150 5.5571 3.6678 5.8817 5.2055 4.3032 4.3105 4.4162 3.4447 4.5890 4.1829 5.7935 2.5974 8.1063 4.7054 6.0093 4.2746 3.4280 1.7570 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