Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 16-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 341.2087031999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6954,-2.8989,-.2014;-1.0001,1.7595,.2511;3.3312,-2.4088,-.0781;5.6199,-1.2542,-.6385;5.9734,.6276,.6121;-2.7213,-.3486,.016;1.8461,1.3746,.1655;-5.5669,-.1342,-.1096;-3.5512,-.973,1.0509;-3.3853,-.108,-1.2713;1.2583,2.7168,.1438;-1.3384,-.5623,.0128;.9384,.2982,.103;-.4488,.5071,.1313;-4.8858,-.2358,1.1867;-4.7244,.6021,-1.0601;-.0942,2.6867,.8573;1.4128,-1.0234,.0026;-.8501,-1.8632,-.0975;3.2037,1.126,.1461;.5242,-2.0994,-.0962;1.1371,3.2138,-1.2992;2.8787,-1.2731,-.0067;-6.8641,.5237,.0424;3.7708,-.0847,.0727;5.2315,-.1688,.064;-5.7298,-1.0644,-.4678;-3.771,-1.9773,.6886;-3.0093,-.8377,1.9869;-2.7372,.5785,-1.8161;-3.6029,-1.0939,-1.6821;1.9324,3.3828,.6824;-4.6591,.7888,1.4814;-5.5321,-.8523,1.8115;-5.2575,.5734,-2.0104;-4.5099,1.559,-.5842;-.5574,3.6639,.7206;.0752,2.2996,1.8621;3.895,1.9674,.1933;.9016,-3.1191,-.172;1.0804,2.3597,-1.9741;.2354,3.8178,-1.4009;2.0092,3.8178,-1.5499;-7.0911,.6388,1.1023;-6.8315,1.505,-.4309;-7.6366,-.0824,-.4309; g16 Output=mol.log NProcShared=52 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 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=8,8=3,13=1,38=5,53=1/2,8 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=8,8=3,13=1,38=5,53=1/2,8 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 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 27 15 28 29 16 30 31 17 22 32 14 19 14 18 33 34 35 36 37 38 21 23 21 25 39 40 41 42 43 25 44 45 46 26 1.3409 1.3736 1.431 1.2246 1.35 1.2186 1.4662 1.4683 1.3993 1.4654 1.4094 1.3803 1.4679 1.4681 1.4624 1.01 1.5307 1.09 1.09 1.5304 1.09 1.09 1.5295 1.531 1.09 1.3961 1.3939 1.4031 1.4078 1.09 1.09 1.09 1.09 1.09 1.09 1.399 1.487 1.3945 1.3389 1.09 1.09 1.09 1.09 1.09 1.4881 1.09 1.09 1.09 1.4631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 10 11 11 13 15 15 15 16 16 24 6 6 6 15 15 28 6 6 6 16 16 30 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 33 8 8 8 10 10 35 2 2 2 11 11 37 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 41 41 42 3 3 18 8 8 8 44 44 45 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 27 24 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 22 32 22 32 32 14 19 19 14 18 18 12 13 13 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 21 23 23 12 21 21 25 39 39 19 40 40 41 42 43 42 43 43 18 25 25 44 45 46 45 46 46 23 26 26 5 25 25 111.9395 115.636 119.7338 118.0301 116.1368 124.0049 119.6866 109.8886 110.5446 108.9249 110.5301 108.955 107.9447 110.5507 105.7783 105.7779 107.304 107.3042 120.0003 110.5327 105.8125 105.8129 107.2785 107.2786 119.9998 109.2548 110.0621 107.7148 112.0908 109.1726 108.4398 120.8345 119.2691 119.8935 121.4743 120.2062 118.3187 116.7479 122.2965 120.9455 111.0725 105.678 105.6777 107.1809 107.1812 120.0 111.0251 105.6964 105.6964 107.1834 107.1835 119.9994 112.0202 104.9967 104.9967 107.4337 107.4337 120.0003 120.8672 119.3594 119.7722 120.4082 119.3754 120.2161 125.4644 118.9581 115.5775 119.7215 120.2994 119.9791 109.471 109.471 109.4711 109.4717 109.4712 109.4714 121.3552 121.4812 117.1636 109.471 109.4713 109.4713 109.4711 109.4713 109.4712 118.1074 118.368 123.5227 125.7554 109.6659 124.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 27 27 27 15 15 15 24 24 24 27 27 27 15 15 15 16 16 16 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 22 22 22 32 32 32 7 7 7 17 17 17 32 32 32 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 39 39 3 3 18 18 20 20 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 12 13 11 37 38 15 28 29 15 28 29 16 30 31 16 30 31 14 19 14 19 17 22 32 17 22 32 14 18 14 18 25 39 25 39 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 44 45 46 44 45 46 44 45 46 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 2 37 38 2 37 38 2 37 38 41 42 43 41 42 43 41 42 43 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 40 19 40 3 25 3 25 18 40 18 40 23 26 23 26 20 26 20 26 4 5 4 5 157.9052 -23.2361 52.9803 169.2704 -63.3098 -49.5854 66.2651 -165.436 159.4428 -84.7067 43.5922 49.6316 165.4621 -66.1992 -158.8805 -43.05 85.2887 -119.9979 59.3812 89.7119 -90.909 33.2072 -90.2738 151.6818 -151.5855 84.9335 -33.111 -5.109 174.5514 179.4639 -0.8757 -175.1481 4.8522 -0.1012 179.8991 -60.0135 55.8953 -175.9225 177.7203 -66.371 61.8113 59.2748 175.1835 -56.6342 60.0427 175.9412 -55.8559 -177.6825 -61.784 66.4189 -59.2272 56.6713 -175.1258 -9.103 110.8968 -129.1031 -130.9925 -10.9927 109.0074 109.9382 -130.062 -10.0619 53.7702 -61.2071 168.7473 -61.1248 -176.102 53.8523 168.6649 53.6877 -76.3579 -53.8118 -168.7877 61.1642 -168.7239 76.3002 -53.7479 61.1008 -53.8752 176.0767 -58.5305 -173.3378 56.2769 63.7407 -51.0666 178.5481 -176.0913 69.1014 -61.2839 25.1001 145.1004 -94.8996 -96.7103 23.29 143.29 142.6961 -97.3036 22.6964 0.0896 -178.7855 -179.2856 1.8393 0.0964 -179.6873 179.4814 -0.3023 -1.4996 177.312 178.8339 -2.3545 -178.2844 1.3302 1.3865 -178.9988 0.0938 -179.9062 -179.5193 0.4808 179.2046 -0.8692 -1.1765 178.7498 179.5627 -0.4373 -0.6514 179.3486 0.5405 -179.9398 -179.4598 0.0599 179.8826 0.3896 -0.0435 -179.5366 -149.9867 30.0049 29.5051 -150.5033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 35 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00196 0.00247 0.00542 0.00645 0.00818 0.00857 0.00949 0.01121 0.01174 0.01494 0.01577 0.01685 0.01770 0.01810 0.02000 0.02110 0.02123 0.02138 0.02310 0.02339 0.02542 0.02613 0.02978 0.03071 0.04037 0.04091 0.04320 0.04555 0.04602 0.04845 0.04956 0.05034 0.05190 0.05331 0.05535 0.05578 0.05671 0.05997 0.06075 0.06166 0.06278 0.06293 0.06561 0.07364 0.08002 0.08120 0.08732 0.08821 0.08958 0.09532 0.10644 0.11476 0.12130 0.12741 0.13905 0.14129 0.15740 0.15879 0.15958 0.15975 0.16001 0.16003 0.16087 0.16225 0.16414 0.17290 0.17442 0.20602 0.20713 0.21008 0.23140 0.23293 0.23860 0.24625 0.24898 0.24949 0.25056 0.25743 0.26633 0.27971 0.28180 0.28832 0.29299 0.30049 0.30848 0.32496 0.33194 0.33361 0.34448 0.34564 0.34640 0.34740 0.34751 0.34797 0.34805 0.34810 0.34811 0.34812 0.34813 0.34813 0.34815 0.34819 0.34819 0.34822 0.34833 0.34844 0.34850 0.34962 0.35460 0.35866 0.36193 0.36342 0.37910 0.38712 0.41037 0.41829 0.42217 0.43653 0.44794 0.45818 0.46156 0.46938 0.47794 0.48604 0.51883 0.54728 0.56858 0.57997 0.64836 0.90910 0.94662 -8.82091379e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.56850 2.58602 2.71863 2.34914 2.37212 2.39160 2.75654 2.76375 2.66822 2.79047 2.62401 2.56738 2.86038 2.86033 2.83447 1.93920 2.88207 2.07975 2.06214 2.87865 2.06003 2.08435 2.88508 2.89539 2.06755 2.65089 2.66899 2.67067 2.65988 2.06221 2.06122 2.06124 2.06234 2.06010 2.07103 2.65197 2.81864 2.59903 2.59436 2.04961 2.04672 2.06593 2.06741 2.06525 2.76032 2.05821 2.05828 2.05824 2.92157 1.98976 1.96102 2.09650 2.04976 2.07692 2.11660 2.08640 1.92942 1.95537 1.87282 1.95699 1.87466 1.86972 1.90767 1.97034 1.91738 1.91529 1.87682 1.87388 1.92129 1.91505 1.94851 1.87497 1.92044 1.88173 1.87164 1.94904 1.86681 1.97237 1.88314 1.91651 2.07806 2.17067 2.03424 2.09610 2.08357 2.10329 2.05773 2.11339 2.11184 1.92887 1.85835 1.87167 1.94292 1.94284 1.91600 1.92858 1.87453 1.85821 1.94679 1.93596 1.91674 1.93572 1.84834 1.90554 1.93603 1.92843 1.90789 2.07027 2.12550 2.08730 2.06089 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2.06221 2.06122 2.06124 2.06234 2.06010 2.07103 2.65197 2.81864 2.59903 2.59436 2.04961 2.04672 2.06593 2.06741 2.06525 2.76032 2.05821 2.05828 2.05824 2.92157 1.98976 1.96102 2.09649 2.04975 2.07692 2.11660 2.08640 1.92942 1.95537 1.87282 1.95699 1.87466 1.86972 1.90767 1.97034 1.91738 1.91529 1.87682 1.87388 1.92129 1.91504 1.94851 1.87497 1.92044 1.88173 1.87164 1.94904 1.86682 1.97237 1.88314 1.91651 2.07806 2.17067 2.03424 2.09610 2.08357 2.10329 2.05773 2.11339 2.11184 1.92887 1.85835 1.87167 1.94292 1.94284 1.91600 1.92858 1.87453 1.85821 1.94679 1.93596 1.91674 1.93572 1.84834 1.90554 1.93603 1.92843 1.90789 2.07027 2.12550 2.08730 2.06089 2.06954 2.15271 2.19566 2.02834 2.05917 2.09191 2.08025 2.11056 1.93848 1.91752 1.92939 1.89240 1.89458 1.89035 2.07363 2.20636 2.00316 1.89494 1.89500 1.89613 1.92578 1.92476 1.92643 2.07189 2.01716 2.19412 2.21405 2.05918 2.00993 2.75085 -0.41347 0.93881 3.04061 -1.19016 -1.05616 1.08069 -3.11159 2.70396 -1.44237 0.64853 1.04754 3.10745 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3.13369 -0.00202 -0.01675 3.13073 -3.04902 0.08480 0.08685 -3.06252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000054 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.997778e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 27 15 28 29 16 30 31 17 22 32 14 19 14 18 33 34 35 36 37 38 21 23 21 25 39 40 41 42 43 25 44 45 46 26 1.3592 1.3685 1.4386 1.2431 1.2553 1.2656 1.4587 1.4625 1.412 1.4767 1.3886 1.3586 1.5136 1.5136 1.4999 1.0262 1.5251 1.1006 1.0912 1.5233 1.0901 1.103 1.5267 1.5322 1.0941 1.4028 1.4124 1.4133 1.4075 1.0913 1.0907 1.0908 1.0913 1.0902 1.0959 1.4034 1.4916 1.3753 1.3729 1.0846 1.0831 1.0932 1.094 1.0929 1.4607 1.0892 1.0892 1.0892 1.546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 9 9 10 11 11 13 15 15 15 16 16 24 6 6 6 15 15 28 6 6 6 16 16 30 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 33 8 8 8 10 10 35 2 2 2 11 11 37 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 41 41 42 3 3 18 8 8 8 44 44 45 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 27 24 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 22 32 22 32 32 14 19 19 14 18 18 12 13 13 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 21 23 23 12 21 21 25 39 39 19 40 40 41 42 43 42 43 43 18 25 25 44 45 46 45 46 46 23 26 26 5 25 25 114.0047 112.3584 120.1203 117.4424 118.9985 121.2723 119.5418 110.5474 112.0346 107.3047 112.1274 107.4099 107.1268 109.3012 112.8923 109.858 109.738 107.5341 107.3655 110.0817 109.724 111.6411 107.428 110.033 107.815 107.2372 111.6716 106.9606 113.0083 107.8961 109.8077 119.0643 124.3703 116.5532 120.0976 119.3797 120.5097 117.8991 121.0882 120.9996 110.5162 106.4758 107.2387 111.3213 111.3163 109.7789 110.4997 107.4025 106.4676 111.5428 110.9222 109.821 110.9083 105.902 109.1795 110.9264 110.491 109.3141 118.6177 121.7822 119.5937 118.0805 118.5761 123.3412 125.8022 116.2156 117.9815 119.8579 119.1895 120.926 111.0665 109.8657 110.5462 108.4266 108.5517 108.3091 118.81 126.4153 114.7728 108.572 108.5754 108.6405 110.3392 110.2806 110.3765 118.7108 115.5748 125.7136 126.8556 117.9824 115.1602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 27 27 27 15 15 15 24 24 24 27 27 27 15 15 15 16 16 16 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 22 22 22 32 32 32 7 7 7 17 17 17 32 32 32 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 39 39 3 3 18 18 20 20 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 12 13 11 37 38 15 28 29 15 28 29 16 30 31 16 30 31 14 19 14 19 17 22 32 17 22 32 14 18 14 18 25 39 25 39 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 44 45 46 44 45 46 44 45 46 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 2 37 38 2 37 38 2 37 38 41 42 43 41 42 43 41 42 43 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 40 19 40 3 25 3 25 18 40 18 40 23 26 23 26 20 26 20 26 4 5 4 157.6118 -23.6903 53.7901 174.2141 -68.1912 -60.5135 61.9191 -178.281 154.925 -82.6423 37.1576 60.0198 178.0439 -62.49 -154.3913 -36.3673 83.0988 -148.9843 29.6951 68.1891 -113.1315 35.2368 -89.0728 150.7676 -149.7607 85.9297 -34.2299 -7.1233 174.1797 177.7862 -0.9109 -174.4855 5.837 0.4903 -179.1872 -55.2013 65.8307 -176.7017 178.9492 -60.0188 57.4488 61.6362 -177.3318 -59.8641 54.2714 176.1426 -66.2638 -179.9312 -58.0601 59.5335 -62.5011 59.3701 176.9637 -57.1635 62.8191 -177.1134 177.855 -62.1624 57.9051 60.2559 -179.7615 -59.694 57.3985 -60.7087 176.4555 -66.9034 174.9894 52.1536 176.6149 58.5077 -64.3281 -55.8662 -175.2647 61.9695 -175.2981 65.3034 -57.4625 67.5869 -51.8117 -174.5775 -58.1196 -175.5133 63.0926 65.3726 -52.0212 -173.4153 -173.0268 69.5794 -51.8147 63.8031 -176.2406 -56.7596 -57.2057 62.7506 -177.7684 -177.7225 -57.7662 61.7148 -1.6355 179.6654 179.5831 0.884 3.0103 -176.4313 -178.2802 2.2783 -0.6484 178.009 178.0337 -3.3088 -178.7003 0.3769 2.6082 -178.3147 0.4483 178.5885 -178.6495 -0.5093 -179.9151 0.5504 -0.8467 179.6188 177.5817 -0.5256 -2.9794 178.9133 0.4973 -179.8061 -179.8303 -0.1337 179.5473 -0.1156 -0.9595 179.3775 -174.697 4.8576 4.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.2087031999997 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-0.000002232 -0.000000041 -0.000001178 0.000003898 -0.000001664 -0.000002205 0.000004548 -0.000001336 0.000001556 0.000002500 -0.000002461 0.000001108 0.000002761 -0.000002296 0.000002516 -0.000000169 -0.000001391 0.000000991 -0.000000101 -0.000000510 0.000001043 -0.000003808 0.000001640 -0.000003045 -0.000001604 0.000002764 0.000002718 -0.000002303 -0.000000207 0.000003921 -0.000002387 -0.000000889 0.000003214 -0.000003692 0.000000344 -0.000000696 0.000005751 -0.000003037 0.000000427 0.000005132 -0.000003319 0.000000930 0.000004921 -0.000003444 341.2087031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5791,-3.0274,.0421;-1.014,1.6886,.0483;3.3676,-2.4527,.2669;5.9311,-1.1012,.2156;5.797,1.1475,.3085;-2.741,-.4249,.0637;1.7806,1.3389,.0545;-5.5763,.0004,-.0859;-3.646,-1.3723,.7048;-3.3207,.1714,-1.1393;1.2079,2.6845,-.15;-1.349,-.6618,.0665;.9289,.2426,.0866;-.4715,.4326,.0763;-4.9243,-.6491,1.1159;-4.6,.9199,-.7877;-.1436,2.7137,.5595;1.4737,-1.0533,.1571;-.7586,-1.9447,.0869;3.1241,1.1452,.1103;.5992,-2.1508,.1607;1.1111,3.0381,-1.6377;2.9464,-1.2847,.2069;-6.852,.7012,.2762;3.7577,-.0702,.1893;5.3018,-.0155,.2453;-5.8193,-.749,-.7435;-3.8946,-2.2296,.0611;-3.1863,-1.7685,1.6117;-2.6248,.8956,-1.5631;-3.5279,-.589,-1.911;1.8693,3.3933,.3572;-4.7156,.1529,1.8259;-5.6512,-1.3408,1.5436;-5.0972,1.3042,-1.6792;-4.3948,1.739,-.0963;-.6572,3.6584,.3802;-.0137,2.5707,1.6383;3.7381,2.0391,.0953;1.0092,-3.1528,.1915;.4228,2.3662,-2.1573;.7469,4.0633,-1.7532;2.0923,2.9667,-2.1136;-7.5238,-.0193,.741;-6.6202,1.5063,.9722;-7.2989,1.1024,-.6325; Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** 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 0 341.2087031999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;8;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5791,-3.0274,.0421;-1.014,1.6886,.0483;3.3676,-2.4527,.2669;5.9311,-1.1012,.2156;5.797,1.1475,.3085;-2.741,-.4249,.0637;1.7806,1.3389,.0545;-5.5763,.0004,-.0859;-3.646,-1.3723,.7048;-3.3207,.1714,-1.1393;1.2079,2.6845,-.15;-1.349,-.6618,.0665;.9289,.2426,.0866;-.4715,.4326,.0763;-4.9243,-.6491,1.1159;-4.6,.9199,-.7877;-.1436,2.7137,.5595;1.4737,-1.0533,.1571;-.7586,-1.9447,.0869;3.1241,1.1452,.1103;.5992,-2.1508,.1607;1.1111,3.0381,-1.6377;2.9464,-1.2847,.2069;-6.852,.7012,.2762;3.7577,-.0702,.1893;5.3018,-.0155,.2453;-5.8193,-.749,-.7435;-3.8946,-2.2296,.0611;-3.1863,-1.7685,1.6117;-2.6248,.8956,-1.5631;-3.5279,-.589,-1.911;1.8693,3.3933,.3572;-4.7156,.1529,1.8259;-5.6512,-1.3408,1.5436;-5.0972,1.3042,-1.6792;-4.3948,1.739,-.0963;-.6572,3.6584,.3802;-.0137,2.5707,1.6383;3.7381,2.0391,.0953;1.0092,-3.1528,.1915;.4228,2.3662,-2.1573;.7469,4.0633,-1.7532;2.0923,2.9667,-2.1136;-7.5238,-.0193,.741;-6.6202,1.5063,.9722;-7.2989,1.1024,-.6325; NEW-compound opt 6-31G** 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 24 24 24 25 19 14 17 23 26 26 9 10 12 11 13 20 15 16 24 27 15 28 29 16 30 31 17 22 32 14 19 14 18 33 34 35 36 37 38 21 23 21 25 39 40 41 42 43 25 44 45 46 26 1.3592 1.3685 1.4386 1.2431 1.2553 1.2656 1.4587 1.4625 1.412 1.4767 1.3886 1.3586 1.5136 1.5136 1.4999 1.0262 1.5251 1.1006 1.0912 1.5233 1.0901 1.103 1.5267 1.5322 1.0941 1.4028 1.4124 1.4133 1.4075 1.0913 1.0907 1.0908 1.0913 1.0902 1.0959 1.4034 1.4916 1.3753 1.3729 1.0846 1.0831 1.0932 1.094 1.0929 1.4607 1.0892 1.0892 1.0892 1.546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 9 9 10 11 11 13 15 15 15 16 16 24 6 6 6 15 15 28 6 6 6 16 16 30 7 7 7 17 17 22 6 6 14 7 7 14 2 2 12 8 8 8 9 9 33 8 8 8 10 10 35 2 2 2 11 11 37 13 13 21 1 1 12 7 7 25 18 18 19 11 11 11 41 41 42 3 3 18 8 8 8 44 44 45 20 20 23 4 4 5 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 17 10 12 12 13 20 20 16 24 27 24 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 22 32 22 32 32 14 19 19 14 18 18 12 13 13 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 21 23 23 12 21 21 25 39 39 19 40 40 41 42 43 42 43 43 18 25 25 44 45 46 45 46 46 23 26 26 5 25 25 114.0047 112.3584 120.1203 117.4424 118.9985 121.2723 119.5418 110.5474 112.0346 107.3047 112.1274 107.4099 107.1268 109.3012 112.8923 109.858 109.738 107.5341 107.3655 110.0817 109.724 111.6411 107.428 110.033 107.815 107.2372 111.6716 106.9606 113.0083 107.8961 109.8077 119.0643 124.3703 116.5532 120.0976 119.3797 120.5097 117.8991 121.0882 120.9996 110.5162 106.4758 107.2387 111.3213 111.3163 109.7789 110.4997 107.4025 106.4676 111.5428 110.9222 109.821 110.9083 105.902 109.1795 110.9264 110.491 109.3141 118.6177 121.7822 119.5937 118.0805 118.5761 123.3412 125.8022 116.2156 117.9815 119.8579 119.1895 120.926 111.0665 109.8657 110.5462 108.4266 108.5517 108.3091 118.81 126.4153 114.7728 108.572 108.5754 108.6405 110.3392 110.2806 110.3765 118.7108 115.5748 125.7136 126.8556 117.9824 115.1602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 14 14 14 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 13 13 13 20 20 20 11 11 20 20 11 11 13 13 16 16 16 24 24 24 27 27 27 15 15 15 24 24 24 27 27 27 15 15 15 16 16 16 27 27 27 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 22 22 22 32 32 32 7 7 7 17 17 17 32 32 32 6 6 19 19 6 6 14 14 7 7 18 18 7 7 14 14 13 13 23 23 13 13 21 21 1 1 12 12 7 7 39 39 3 3 18 18 20 20 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 14 14 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 21 21 21 21 23 23 23 23 21 21 21 21 25 25 25 25 25 25 25 25 26 26 26 26 12 13 11 37 38 15 28 29 15 28 29 16 30 31 16 30 31 14 19 14 19 17 22 32 17 22 32 14 18 14 18 25 39 25 39 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 44 45 46 44 45 46 44 45 46 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 2 37 38 2 37 38 2 37 38 41 42 43 41 42 43 41 42 43 2 13 2 13 1 21 1 21 2 12 2 12 21 23 21 23 19 40 19 40 3 25 3 25 18 40 18 40 23 26 23 26 20 26 20 26 4 5 4 5 157.6118 -23.6903 53.7901 174.2141 -68.1912 -60.5135 61.9191 -178.281 154.925 -82.6423 37.1576 60.0198 178.0439 -62.49 -154.3913 -36.3673 83.0988 -148.9843 29.6951 68.1891 -113.1315 35.2368 -89.0728 150.7676 -149.7607 85.9297 -34.2299 -7.1233 174.1797 177.7862 -0.9109 -174.4855 5.837 0.4903 -179.1872 -55.2013 65.8307 -176.7017 178.9492 -60.0188 57.4488 61.6362 -177.3318 -59.8641 54.2714 176.1426 -66.2638 -179.9312 -58.0601 59.5335 -62.5011 59.3701 176.9637 -57.1635 62.8191 -177.1134 177.855 -62.1624 57.9051 60.2559 -179.7615 -59.694 57.3985 -60.7087 176.4555 -66.9034 174.9894 52.1536 176.6149 58.5077 -64.3281 -55.8662 -175.2647 61.9695 -175.2981 65.3034 -57.4625 67.5869 -51.8117 -174.5775 -58.1196 -175.5133 63.0926 65.3726 -52.0212 -173.4153 -173.0268 69.5794 -51.8147 63.8031 -176.2406 -56.7596 -57.2057 62.7506 -177.7684 -177.7225 -57.7662 61.7148 -1.6355 179.6654 179.5831 0.884 3.0103 -176.4313 -178.2802 2.2783 -0.6484 178.009 178.0337 -3.3088 -178.7003 0.3769 2.6082 -178.3147 0.4483 178.5885 -178.6495 -0.5093 -179.9151 0.5504 -0.8467 179.6188 177.5817 -0.5256 -2.9794 178.9133 0.4973 -179.8061 -179.8303 -0.1337 179.5473 -0.1156 -0.9595 179.3775 -174.697 4.8576 4.9753 -175.4701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00178 0.00238 0.00439 0.00569 0.00601 0.00649 0.00768 0.00827 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quadratic step and forces= 70.72 degrees. 1 2 0.00001684 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 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 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 2.56850 2.58602 2.71863 2.34914 2.37212 2.39160 2.75654 2.76375 2.66822 2.79047 2.62401 2.56738 2.86038 2.86033 2.83447 1.93920 2.88207 2.07975 2.06214 2.87865 2.06003 2.08435 2.88508 2.89539 2.06755 2.65089 2.66899 2.67067 2.65988 2.06221 2.06122 2.06124 2.06234 2.06010 2.07103 2.65197 2.81864 2.59903 2.59436 2.04961 2.04672 2.06593 2.06741 2.06525 2.76032 2.05821 2.05828 2.05824 2.92157 1.98976 1.96102 2.09650 2.04976 2.07692 2.11660 2.08640 1.92942 1.95537 1.87282 1.95699 1.87466 1.86972 1.90767 1.97034 1.91738 1.91529 1.87682 1.87388 1.92129 1.91505 1.94851 1.87497 1.92044 1.88173 1.87164 1.94904 1.86681 1.97237 1.88314 1.91651 2.07806 2.17067 2.03424 2.09610 2.08357 2.10329 2.05773 2.11339 2.11184 1.92887 1.85835 1.87167 1.94292 1.94284 1.91600 1.92858 1.87453 1.85821 1.94679 1.93596 1.91674 1.93572 1.84834 1.90554 1.93603 1.92843 1.90789 2.07027 2.12550 2.08730 2.06089 2.06954 2.15271 2.19566 2.02834 2.05917 2.09191 2.08025 2.11056 1.93848 1.91752 1.92939 1.89240 1.89458 1.89035 2.07363 2.20636 2.00316 1.89494 1.89500 1.89613 1.92578 1.92476 1.92643 2.07189 2.01716 2.19412 2.21405 2.05918 2.00993 2.75085 -0.41347 0.93881 3.04061 -1.19016 -1.05616 1.08069 -3.11159 2.70395 -1.44238 0.64852 1.04754 3.10745 -1.09066 -2.69464 -0.63473 1.45035 -2.60027 0.51828 1.19013 -1.97452 0.61500 -1.55461 2.63139 -2.61382 1.49976 -0.59742 -0.12432 3.04001 3.10295 -0.01590 -3.04535 0.10187 0.00856 -3.12741 -0.96345 1.14896 -3.08403 3.12325 -1.04753 1.00267 1.07576 -3.09502 -1.04483 0.94722 3.07427 -1.15652 -3.14039 -1.01334 1.03906 -1.09085 1.03620 3.08860 -0.99769 1.09640 -3.09121 3.10416 -1.08494 1.01063 1.05166 -3.13743 -1.04186 1.00179 -1.05957 3.07973 -1.16768 3.05414 0.91025 3.08251 1.02115 -1.12274 -0.97505 -3.05895 1.08157 -3.05953 1.13976 -1.00291 1.17961 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3.13495 3.09939 -0.00917 -0.05200 3.12263 0.00868 -3.13821 -3.13863 -0.00233 3.13368 -0.00203 -0.01676 3.13072 -3.04904 0.08478 0.08683 -3.06254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000075 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.189662e-11 6-31G(d,p) (6D, 7F) 46 46 46 1.00e+00 60 F 0.000000 4.749716 0.000000 4.984987 6.032982 0.000000 7.755156 7.486342 2.898403 0.000000 8.479829 6.837487 4.343448 2.254583 0.000000 2.850138 2.729370 6.439528 8.699680 8.685034 0.000000 5.509201 2.816394 4.115808 4.817318 4.029057 4.853357 0.000000 5.016101 4.866429 9.280868 11.563870 11.437813 2.870926 7.478912 0.000000 2.729624 4.089943 7.109831 9.593410 9.781512 1.458699 6.100917 2.497056 0.000000 3.829006 3.005535 7.321003 9.436695 9.283471 1.462516 5.367622 2.495296 2.426895 0.000000 6.358450 2.442993 5.588301 6.064101 4.861346 5.030687 1.476651 7.296159 6.383519 5.272879 0.000000 2.376851 2.374238 5.049137 7.294854 7.375519 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2.500240 7.009510 8.509452 6.645790 9.987408 7.979247 8.516780 9.997881 0.000000 6.103142 5.087532 2.415537 2.405627 2.378155 6.509588 2.431627 9.338333 7.535056 7.206151 3.768951 5.142385 2.847951 4.260529 8.750523 8.472727 4.806988 2.486816 4.890973 1.372875 3.782369 4.472614 1.460700 10.638134 0.000000 7.513933 6.544629 3.111581 1.255270 1.265582 8.055209 3.777517 10.883107 9.061768 8.734985 4.919937 6.684531 4.383384 5.793121 10.282634 9.999390 6.099101 3.967226 6.362018 2.471337 5.165389 5.516501 2.675877 12.174972 1.546027 0.000000 4.877222 5.445999 9.397949 11.794656 11.817004 3.198813 7.921678 1.026179 2.684965 2.691917 7.843617 4.543859 6.870927 5.537740 2.065970 2.067265 6.774991 7.354673 5.265876 9.181547 6.631700 7.948045 8.833271 2.051686 9.646233 11.188980 0.000000 2.449209 4.863196 7.268557 9.891498 10.266199 2.141966 6.703884 2.796859 1.100558 2.745063 7.087279 2.989697 5.420248 4.336527 2.161241 3.337276 6.225323 5.496584 3.149070 7.788119 4.495645 7.462733 6.907524 4.169194 7.952276 9.461015 2.558081 0.000000 2.575228 4.372019 6.725304 9.247723 9.534222 2.097625 6.062186 3.423853 1.091237 3.368926 6.499379 2.643494 4.827554 3.817347 2.125939 3.870806 5.518566 4.933892 2.872266 7.110892 4.072036 7.220076 6.310096 4.617431 7.288819 8.774260 3.676812 1.766048 0.000000 4.365709 2.412423 7.104075 8.963970 8.630921 2.098441 4.713781 3.419795 3.365957 1.090123 4.459423 2.590056 3.971898 2.745626 3.853693 2.122167 3.737212 4.853292 3.777817 5.992671 4.758782 4.307271 6.238897 4.614189 6.688784 8.181079 3.685264 3.743986 4.182335 0.000000 3.682070 3.917352 7.467498 9.708547 9.741420 2.131985 5.979889 2.806147 2.733121 1.102989 6.020359 2.943296 4.954226 3.786077 3.334032 2.165232 5.335171 5.432145 3.673961 7.165333 4.874822 5.894979 6.847270 4.183143 7.600034 9.107195 2.576657 2.591362 3.730588 1.772198 0.000000 7.294874 3.363752 6.035618 6.059568 4.524737 5.993245 2.078494 8.194161 7.297267 6.289398 1.094098 5.185140 3.299124 3.784688 7.941606 7.020005 2.134128 4.468598 5.955890 2.586408 5.691113 2.163498 4.802710 9.127716 3.948402 4.838806 8.802469 8.057762 7.333220 5.488397 7.080447 0.000000 4.809827 4.384106 8.634706 10.840579 10.668096 2.709030 6.837040 2.102130 2.174210 3.277043 6.738100 3.885046 5.907126 4.599125 1.091273 2.726276 5.391177 6.522907 4.804417 8.086392 6.027242 7.366943 7.962076 2.695639 8.632864 10.142764 2.938243 3.076555 2.465064 4.050782 3.990724 7.484529 0.000000 4.656317 5.737302 9.176304 11.660609 11.780466 3.390945 8.039222 2.111738 2.173751 3.862105 8.131360 4.599089 6.922983 5.668062 1.090750 3.413259 6.909460 7.264281 5.140453 9.232585 6.452596 8.661635 8.701063 2.686620 9.590448 11.109014 2.368342 2.464395 2.502680 4.879759 4.124033 8.965296 1.784991 0.000000 5.839755 4.450176 9.463306 11.445459 11.075175 3.402846 7.092962 2.113858 3.866966 2.174975 6.633092 4.578375 6.368549 5.023796 3.414412 1.090763 5.615702 7.218492 5.700688 8.415313 6.911709 6.445974 8.657875 2.695735 9.153691 10.657562 2.369125 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5.494684 4.770343 4.326190 9.501724 3.690302 3.663191 2.446207 3.020985 7.188230 7.770795 11.100536 9.370694 7.971618 8.646186 9.688351 1.787437 1.788511 0.000000 0.4636609 0.1091810 0.0918018 1 -1262.97265654 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 3.44D+02 9.45D+00. AX will form 52 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 7.99D+01 1.17D+00. 138 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 5.60D-01 6.16D-02. 138 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 2.12D-03 4.28D-03. 138 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 5.63D-06 2.11D-04. 100 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 7.27D-09 6.00D-06. 28 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 7.05D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 7.16D-15 7.30D-09. 1 vectors produced by pass 8 Test12= 3.75D-14 1.00D-09 XBig12= 1.39D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 822 with 141 vectors. Isotropic polarizability for W= 0.000000 302.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT38219.600S 2021-10-16T18:53:37.000 -14.47980 -14.39859 -14.36433 -10.27713 -10.26423 -10.26074 -10.26066 -10.25427 -10.25413 -10.25073 -10.24728 -10.24493 -10.24407 -10.24173 -10.24091 -10.24075 -10.22988 -10.20080 -10.19421 -10.18692 -10.17058 -1.22338 -1.08524 -1.03627 -0.99977 -0.98794 -0.98024 -0.95859 -0.89307 -0.86624 -0.81170 -0.80944 -0.79361 -0.77762 -0.75351 -0.73391 -0.71181 -0.69990 -0.68920 -0.65769 -0.65448 -0.63807 -0.62512 -0.58107 -0.56554 -0.55790 -0.53932 -0.53589 -0.52642 -0.51832 -0.50967 -0.50646 -0.49436 -0.49325 -0.48412 -0.47164 -0.46937 -0.46388 -0.45407 -0.45316 -0.44229 -0.43905 -0.43351 -0.42287 -0.41838 -0.41611 -0.41009 -0.40426 -0.40160 -0.39313 -0.39260 -0.38623 -0.38398 -0.38060 -0.37392 -0.37090 -0.36475 -0.35605 -0.35220 -0.34052 -0.33513 -0.31474 -0.27790 -0.24805 -0.23584 -0.21905 -0.21055 -0.20338 -0.20080 -0.18866 -0.03998 -0.01744 0.01938 0.03352 0.06595 0.06913 0.07504 0.08866 0.09629 0.10386 0.10425 0.11321 0.11867 0.12240 0.12735 0.13166 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1.11328 1.12232 1.13145 1.14343 1.15640 1.17625 1.18902 1.19349 1.19658 1.21413 1.22063 1.22879 1.24406 1.24883 1.25496 1.26603 1.27852 1.29614 1.30913 1.33650 1.34251 1.35447 1.36264 1.36340 1.38192 1.38478 1.39386 1.40207 1.41284 1.42293 1.42742 1.43378 1.45053 1.45796 1.47700 1.48312 1.49287 1.50855 1.52046 1.54089 1.55207 1.55899 1.57205 1.60367 1.60970 1.62173 1.62750 1.64279 1.66379 1.66653 1.68965 1.71457 1.71708 1.72958 1.73150 1.73653 1.74502 1.75768 1.76139 1.78253 1.78489 1.78665 1.79924 1.80457 1.81279 1.82284 1.82846 1.83033 1.84011 1.84240 1.85049 1.85624 1.86452 1.87228 1.87841 1.88348 1.88725 1.89188 1.90128 1.90462 1.90712 1.92957 1.93571 1.94273 1.94682 1.95829 1.96090 1.96336 1.97586 1.97845 1.98769 1.99213 1.99472 1.99955 2.01067 2.01966 2.02664 2.03593 2.04041 2.04692 2.04930 2.05647 2.06591 2.07231 2.09109 2.09721 2.10182 2.10922 2.11424 2.12097 2.12789 2.13563 2.14498 2.15140 2.16656 2.17361 2.18421 2.19356 2.20773 2.21747 2.23520 2.25437 2.25914 2.27201 2.28483 2.29240 2.30018 2.30113 2.31701 2.32711 2.33791 2.33833 2.34825 2.35751 2.37442 2.38002 2.38886 2.40690 2.41640 2.42199 2.43709 2.45741 2.46333 2.46799 2.48199 2.49541 2.49781 2.50656 2.51847 2.52716 2.53626 2.54185 2.55815 2.56443 2.57754 2.59066 2.59772 2.60312 2.61278 2.62586 2.63629 2.65180 2.66735 2.67154 2.67921 2.68638 2.69378 2.69876 2.70451 2.71228 2.73644 2.73715 2.74658 2.75131 2.76721 2.77390 2.77818 2.78763 2.80137 2.81496 2.82058 2.83475 2.83768 2.84257 2.86147 2.87298 2.88319 2.90145 2.90252 2.91897 2.92696 2.94103 2.94789 2.95608 2.95914 2.97363 2.99723 3.02138 3.03404 3.05868 3.07997 3.12342 3.14259 3.15511 3.16125 3.20671 3.21538 3.22113 3.24800 3.26010 3.27629 3.28459 3.28909 3.30816 3.31955 3.36252 3.37654 3.40962 3.44325 3.44762 3.45408 3.46327 3.47338 3.49116 3.50143 3.54055 3.61297 3.66790 3.90953 4.00084 4.03111 4.11284 4.12981 4.14267 4.16380 4.22346 4.26019 4.35308 4.36309 4.42048 4.43502 4.44456 4.47698 4.51949 4.52227 4.54966 4.60872 4.64542 4.66260 4.69272 4.71492 4.85773 4.99024 5.72823 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 F O O O O N N N C C C C C C C C C C 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 -0.306554 -0.555530 -0.591394 -0.649431 -0.669937 -0.520159 -0.561179 -0.448863 -0.057458 -0.064991 0.014949 0.159898 0.306001 0.327465 -0.078885 -0.073697 0.023997 0.018565 0.335011 0.100812 -0.219739 -0.308326 0.343580 -0.193672 -0.100634 0.479603 0.363976 0.134285 0.159520 0.165806 0.133214 0.147047 0.181262 0.179046 0.179771 0.181557 0.143874 0.139621 0.135356 0.112290 0.127774 0.128839 0.128408 0.181295 0.186083 0.181544 -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 F O O O O N N N C C C C C C C C C C C C C C C C C C -0.306554 -0.555530 -0.591394 -0.649431 -0.669937 -0.520159 -0.561179 -0.084887 0.236347 0.234029 0.161996 0.159898 0.306001 0.327465 0.281423 0.287631 0.307493 0.018565 0.335011 0.236168 -0.107449 0.076696 0.343580 0.355250 -0.100634 0.479603 0.00000 403.951 -7.355 333.352 7.568 -10.937 168.842 426.468 -18.498 426.165 10.274 -8.794 197.031 -7.1756 -0.0008 -0.0003 0.0006 6.1584 10.0028 30.5668 35.0547 42.2032 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9409 34.3850 41.9903 62.8624 66.3687 77.5981 101.0288 135.0080 156.3718 167.3589 182.6835 201.7381 204.8809 219.9018 221.8954 247.4773 251.4899 279.1279 294.2591 307.0947 322.1423 334.0739 361.1596 365.3511 393.6389 402.6254 416.8840 425.0023 445.1779 469.7751 487.4654 493.1690 498.5721 537.0658 545.0537 565.0878 583.3570 641.5301 648.7235 679.2551 694.8846 704.3046 741.8397 750.3321 752.9470 784.3070 807.5591 835.6540 837.5959 855.3734 887.8644 892.2846 923.1294 942.9646 959.3064 978.3372 982.7931 985.4212 1001.7873 1023.4877 1037.1801 1055.5362 1058.6017 1068.5963 1093.8694 1106.1026 1132.0750 1148.2259 1156.5541 1170.6362 1181.5921 1192.5423 1202.6613 1237.2859 1249.3616 1279.0073 1287.0717 1301.7202 1319.7259 1326.2740 1347.8650 1357.1729 1362.6890 1371.2215 1375.9138 1380.5401 1394.4518 1401.7197 1407.1535 1407.9124 1422.0992 1430.6113 1433.3589 1440.8733 1447.1544 1472.5071 1483.2218 1493.9336 1495.4784 1497.7814 1500.2103 1503.6827 1504.3598 1506.6575 1509.3848 1515.4893 1533.8800 1579.8297 1636.5750 1648.4151 1671.9969 1709.8346 2982.6571 3006.1659 3057.8393 3060.8455 3089.6363 3097.0832 3108.6950 3110.5288 3134.9445 3137.0805 3142.4776 3150.4094 3154.1589 3173.8548 3176.2094 3199.0232 3200.6665 3217.8972 3234.3459 3433.9270 11.7099 6.1722 4.5721 3.5126 5.9105 4.6948 4.6595 4.1947 4.0367 5.0166 6.0875 1.1990 3.8336 4.3348 1.1500 2.7444 4.9073 5.8904 2.7989 4.8359 3.9996 3.0732 3.5064 3.1404 6.2584 8.9457 7.6648 3.8221 5.3585 2.0958 5.1412 4.2883 3.2015 5.2847 6.0681 5.0466 3.7264 5.7370 7.7526 4.4282 4.5388 7.1156 6.4438 7.2570 4.5089 2.6626 7.7040 2.5025 2.7344 4.1336 1.3880 3.3444 2.1235 2.3446 3.1550 1.5260 2.3737 2.9075 2.4225 1.8651 2.6078 1.9107 1.6014 2.2443 2.4727 2.8705 2.5841 2.1353 2.0037 1.7468 1.7525 1.9663 1.2493 2.4967 2.6864 2.6396 1.3029 1.2922 3.1439 2.2682 1.3709 7.3872 1.7521 1.6832 1.3442 2.1103 1.8382 1.4478 1.6697 2.7151 1.5815 1.4467 1.7246 1.2312 1.2591 1.1904 1.0817 1.0816 1.1872 1.4056 1.0847 1.5479 1.0764 1.1173 1.2915 1.0965 5.4250 7.8821 8.5989 10.5038 10.5083 12.1188 1.0735 1.0718 1.0420 1.0601 1.0863 1.0312 1.0586 1.0592 1.1030 1.0924 1.1038 1.0908 1.1013 1.1113 1.1108 1.1090 1.1094 1.0906 1.0910 1.0770 0.0058 0.0043 0.0047 0.0082 0.0153 0.0167 0.0280 0.0450 0.0582 0.0828 0.1197 0.0288 0.0948 0.1235 0.0334 0.0990 0.1829 0.2704 0.1428 0.2687 0.2445 0.2021 0.2695 0.2470 0.5714 0.8544 0.7848 0.4068 0.6257 0.2725 0.7198 0.6145 0.4689 0.8981 1.0621 0.9495 0.7471 1.3911 1.9223 1.2038 1.2913 2.0796 2.0894 2.4072 1.5061 0.9650 2.9602 1.0296 1.1303 1.7819 0.6447 1.5688 1.0662 1.2283 1.7106 0.8605 1.3509 1.6635 1.4324 1.1511 1.6529 1.2543 1.0574 1.5099 1.7432 2.0692 1.9512 1.6587 1.5791 1.4104 1.4416 1.6476 1.0646 2.2519 2.4705 2.5441 1.2716 1.2901 3.2262 2.3507 1.4674 8.0168 1.9169 1.8646 1.4994 2.3697 2.1060 1.6760 1.9480 3.1709 1.8845 1.7445 2.0876 1.5061 1.5536 1.5208 1.4021 1.4223 1.5644 1.8579 1.4384 2.0621 1.4352 1.4943 1.7335 1.4837 7.5203 11.5908 13.5695 16.8163 17.3083 20.8746 5.6267 5.7066 5.7403 5.8518 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