Gaussian 16 GINC-WATSON SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 27-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 61 61 (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 434.3168999999997 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;8;9;10;2;3;4;5;6;7;1;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/rA:61nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.152,.22,1.102;.682,-3.131,-1.72;-3.01,-.875,-1.249;-2.677,-2.218,.602;4.343,-1.421,1.71;-5.261,-.615,-.449;-4.668,1.406,-1.377;-.002,-1.913,.183;3.142,-1.702,-.253;6.594,-.815,.227;1.018,-1.603,1.189;-.645,.368,.637;-.891,-.861,-.265;2.009,-2.41,.338;.826,-2.639,-.623;-.854,1.674,-.132;-1.469,.383,1.932;-2.281,-1.412,-.229;4.234,-1.258,.495;5.276,-.528,-.346;-4.377,-1.306,-1.347;4.981,.956,-.4;-6.281,1.337,.457;4.168,1.469,-1.411;5.522,1.811,.56;-5.311,.745,-.57;-7.692,.788,.211;-5.805,.977,1.871;-6.309,2.867,.314;3.897,2.836,-1.462;5.25,3.178,.51;4.438,3.691,-.501;.784,-2.017,2.173;-.623,-.649,-1.309;2.332,-3.345,.812;-.609,2.549,.482;-.238,1.718,-1.038;-1.9,1.777,-.443;-1.182,1.22,2.58;-2.535,.503,1.714;-1.355,-.54,2.51;3.146,-1.514,-1.253;5.273,-.936,-1.364;-4.459,-2.381,-1.154;-4.714,-1.139,-2.377;6.763,-1.821,.204;7.317,-.399,-.359;3.74,.815,-2.165;6.144,1.442,1.371;-8.02,.991,-.816;-7.733,-.298,.355;-8.419,1.24,.894;-6.459,1.416,2.632;-5.792,-.107,2.032;-4.788,1.345,2.049;-6.992,3.322,1.04;-6.638,3.167,-.688;-5.314,3.3,.474;3.263,3.236,-2.249;5.668,3.843,1.26;4.225,4.755,-.54; g16 /usr/local/g16/l1.exe "/home/sgervasoni/pivampicillin_0/geom/Gau-1374095.inp" -scrdir="/home/sgervasoni/pivampicillin_0/geom/" NProcShared=48 Mem=54Gb 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 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 31 31 32 11 12 15 18 21 18 19 21 26 26 11 13 15 14 19 42 20 46 47 14 33 13 16 17 18 34 15 35 36 37 38 39 40 41 20 22 43 44 45 24 25 26 27 28 29 30 48 31 49 50 51 52 53 54 55 56 57 58 32 59 32 60 61 1.83 1.8621 1.2109 1.3639 1.4367 1.2235 1.2307 1.4371 1.3663 1.2254 1.4658 1.4484 1.3647 1.4609 1.3961 1.0175 1.4655 1.0204 1.0194 1.5354 1.0929 1.5442 1.5299 1.535 1.4957 1.0985 1.5412 1.0969 1.0967 1.0965 1.0961 1.0967 1.0947 1.095 1.5251 1.514 1.0967 1.0953 1.0965 1.3951 1.3947 1.5317 1.5339 1.5348 1.5369 1.3945 1.086 1.3947 1.0866 1.0971 1.0963 1.0951 1.0952 1.096 1.0961 1.0957 1.0965 1.0969 1.3954 1.0869 1.3945 1.086 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 A112 A113 A114 11 18 21 11 11 13 14 14 19 20 20 46 1 1 1 8 8 14 1 1 1 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 2 2 8 12 12 12 36 36 37 12 12 12 39 39 40 3 3 4 5 5 9 10 10 10 19 19 22 3 3 3 6 6 44 20 20 24 26 26 26 27 27 28 22 22 30 22 22 31 6 6 7 23 23 23 50 50 51 23 23 23 53 53 54 23 23 23 56 56 57 24 24 32 25 25 32 30 30 31 1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 12 21 26 13 15 15 19 42 42 46 47 47 8 14 33 14 33 33 13 16 17 16 17 17 12 18 34 18 34 34 11 15 35 15 35 35 8 14 14 36 37 38 37 38 38 39 40 41 40 41 41 4 13 13 9 20 20 19 22 43 22 43 43 6 44 45 44 45 45 24 25 25 27 28 29 28 29 29 30 48 48 31 49 49 7 23 23 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 32 59 59 32 60 60 31 61 61 91.168 116.1978 116.4732 119.065 95.4889 125.1798 122.9562 119.3515 117.6917 109.4641 109.4611 105.7781 103.2387 116.7418 115.8393 87.5692 112.8817 115.9837 103.6711 108.9777 107.9476 111.3478 114.5226 110.0217 107.4348 107.1821 106.5229 115.2896 111.2647 108.7057 118.038 114.5221 111.0718 85.8868 113.488 111.6418 132.7724 135.7691 91.0544 111.6639 111.8906 110.6827 107.7642 107.2821 107.3321 111.435 110.8433 112.4081 106.7884 107.7084 107.3922 126.4634 109.4929 124.0435 123.7856 123.1804 113.0284 107.7647 112.4036 107.0091 110.8371 109.3853 109.3299 113.479 110.7116 108.1083 108.4069 108.9458 106.9775 119.9888 120.049 119.9622 109.6748 109.3092 109.5063 110.4319 108.9425 108.958 120.0139 120.7548 119.2313 120.0345 121.8413 118.1141 125.1733 110.3966 124.4286 111.0348 111.5859 111.2792 107.1631 107.9985 107.5849 111.1573 111.7784 111.016 107.5453 107.8565 107.2903 111.2902 111.2763 111.2774 107.7488 107.7504 107.3064 120.0059 120.0392 119.9548 120.0079 120.0228 119.969 119.9756 119.9747 120.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 12 12 12 11 11 11 21 21 18 18 18 26 26 26 21 21 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 42 42 42 14 14 42 42 46 46 46 47 47 47 1 1 1 8 8 8 33 33 33 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 8 8 12 12 34 34 9 9 11 11 35 35 5 5 5 9 9 9 10 10 19 19 43 43 20 20 25 25 20 20 24 24 27 27 28 28 29 29 26 26 26 28 28 28 29 29 29 26 26 26 27 27 27 29 29 29 26 26 26 27 27 27 28 28 28 22 22 48 48 22 22 49 49 24 24 59 59 25 25 60 60 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 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 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 31 11 11 11 12 12 12 18 18 21 21 21 21 21 21 26 26 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 8 14 33 13 16 17 4 13 6 44 45 3 44 45 7 23 1 14 33 1 14 33 12 18 34 12 18 34 2 14 2 14 11 15 35 11 15 35 5 20 5 20 19 22 43 19 22 43 9 15 35 9 15 35 9 15 35 8 18 34 8 18 34 8 18 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 4 3 4 3 4 2 8 2 8 2 8 10 22 43 10 22 43 24 25 24 25 24 25 30 48 30 48 31 49 31 49 6 7 6 7 6 7 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 32 59 32 59 32 60 32 60 31 61 31 61 30 61 30 61 31.3883 125.3879 -92.5118 -36.4371 -155.111 85.4192 0.0069 -179.8392 81.2565 -40.9039 -157.7812 57.977 -178.5917 -62.5131 0.0943 -179.4692 -18.98 -135.896 106.8428 116.7122 -0.2038 -117.465 -8.0836 -132.5406 111.2358 -129.7967 105.7462 -10.4773 -173.1713 0.2029 -41.5014 131.8728 73.1259 171.9632 -60.4337 -106.5946 -7.7573 119.8458 0.0494 -179.108 179.7743 0.6168 60.07 -177.5118 -57.4778 175.5852 -61.9967 58.0373 12.2397 -103.4279 144.7387 115.8477 0.1801 -111.6533 -129.8059 114.5265 2.6931 30.5753 149.9708 -85.6622 147.602 -93.0025 31.3645 -86.7822 32.6134 156.9804 -62.0403 58.8506 178.5116 -175.7906 -54.8998 64.7612 56.1326 177.0235 -63.3155 59.3051 178.0887 -61.7156 174.1925 -67.0239 53.1718 -59.5015 59.2821 179.4777 -146.0186 34.1308 94.4464 -85.4042 -31.2483 148.9011 53.8077 -119.2181 172.8324 -0.1933 -73.5045 113.4697 34.2853 -89.0927 150.2849 -146.5514 90.0707 -30.5518 149.3582 -30.6107 -89.977 90.0542 30.6784 -149.2905 -179.9373 0.0347 0.0316 -179.9964 -179.9972 -1.1729 0.034 178.8582 -61.1592 119.2733 60.0467 -119.5208 179.3424 -0.2251 -56.2973 63.185 -176.6318 -176.8243 -57.342 62.8412 63.5462 -176.9715 -56.7884 178.0079 -61.812 57.9474 -61.2466 58.9335 178.6929 58.3736 178.5537 -61.6869 -179.732 60.0792 -59.5405 60.3202 -59.8686 -179.4883 -60.2201 179.5911 59.9714 -0.059 -179.9502 179.9686 0.0775 -0.0722 179.7466 -178.9398 0.8789 0.0208 -179.8741 179.912 0.0171 0.0448 179.9396 -179.774 0.1208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 61 1.00e+00 60 T Berny optimization. local minimum Step number 66 out of a maximum of 352 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00220 0.00279 0.00297 0.00310 0.00318 0.00320 0.00351 0.00379 0.00503 0.00519 0.00794 0.00858 0.00969 0.01209 0.01281 0.01456 0.01600 0.01960 0.02055 0.02133 0.02155 0.02157 0.02163 0.02166 0.02173 0.02209 0.02236 0.02532 0.02600 0.03593 0.03839 0.04017 0.04206 0.04326 0.04497 0.04507 0.04728 0.04763 0.05039 0.05248 0.05355 0.05387 0.05424 0.05432 0.05473 0.05500 0.05548 0.05602 0.05622 0.05648 0.05687 0.05711 0.05738 0.06052 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.47103 3.55594 2.28283 2.56856 2.70073 2.28148 2.32210 2.67779 2.59370 2.28913 2.78883 2.75130 2.63710 2.69855 2.57730 1.91183 2.76449 1.92335 1.92106 2.95741 2.06051 2.99217 2.89477 2.90511 2.88689 2.06916 2.93396 2.06325 2.06628 2.06567 2.06731 2.06364 2.06925 2.06557 2.92385 2.87671 2.08859 2.05452 2.05479 2.64679 2.65120 2.88846 2.92382 2.91934 2.90363 2.64220 2.05465 2.63434 2.05056 2.06881 2.06468 2.06799 2.06809 2.06428 2.06887 2.06732 2.06579 2.06672 2.63608 2.05210 2.64352 2.05257 2.05209 1.57600 2.04857 2.03512 2.05651 1.62830 2.15886 2.13585 2.07529 2.07148 1.88077 1.90495 1.87543 1.81878 2.04640 1.95273 1.54398 2.01225 2.04066 1.81123 1.90393 1.90394 1.94474 1.95960 1.93548 1.88100 1.95412 1.89261 1.95725 1.90360 1.87398 2.09805 2.05331 1.88663 1.46821 1.95626 1.97613 2.29185 2.38383 1.60435 1.92895 1.94514 1.91441 1.89599 1.88374 1.89420 1.91649 1.92790 1.95944 1.88142 1.89086 1.88559 2.17749 1.90540 2.20030 2.14561 2.11280 2.02313 1.87117 1.94784 1.97410 1.98572 1.80905 1.87345 1.93440 1.92281 1.84190 1.85427 1.93455 1.97748 2.10340 2.10436 2.07531 1.88942 1.91321 1.89854 1.91562 1.92278 1.92385 2.10603 2.08706 2.09006 2.10266 2.07623 2.10419 2.13228 1.94655 2.20419 1.94173 1.94398 1.90742 1.89291 1.88463 1.89155 1.90704 1.94616 1.94241 1.88990 1.88249 1.89404 1.91184 1.94258 1.94213 1.89131 1.88993 1.88452 2.09466 2.09021 2.09827 2.09885 2.09019 2.09414 2.08884 2.09753 2.09681 0.60376 2.27401 -1.58166 -0.62537 -2.70004 1.46655 0.01784 -3.12259 1.53188 -0.51531 -2.65591 1.43264 -2.76181 -0.60654 -0.07097 3.05199 -0.43704 -2.49227 1.71001 1.85289 -0.20233 -2.28325 -0.03269 -2.19310 2.02570 -2.04808 2.07470 0.01031 -2.86168 0.20402 -0.64688 2.41882 2.19680 -2.34353 -0.07892 -0.90802 0.83483 3.09945 -0.00530 3.07534 3.09960 -0.10294 0.73578 2.92107 -1.24739 2.76729 -1.33060 0.78412 0.41726 -1.65399 2.66208 2.25354 0.18229 -1.78483 -1.97439 2.23754 0.27043 0.47361 2.63212 -1.57768 2.52003 -1.60465 0.46874 -1.58002 0.57848 2.65187 -1.10777 1.00237 3.10048 -3.09715 -0.98701 1.11110 0.98951 3.09965 -1.08542 1.04689 3.11961 -1.05774 3.04459 -1.16587 0.93996 -1.05039 1.02234 3.12817 -2.80438 0.33840 1.36182 -1.77859 -0.72894 2.41383 0.75146 -2.30718 2.86570 -0.19294 -1.47077 1.75378 -0.47634 -2.63863 1.61578 2.72497 0.56268 -1.46610 2.39053 -0.76764 -1.77248 1.35254 0.21827 -2.93990 3.11808 -0.03334 -0.00722 3.12455 -3.11986 0.03674 0.00543 -3.12116 -1.10760 2.01442 0.98156 -2.17959 3.08627 -0.07489 -1.03991 1.07430 -3.11941 -3.12757 -1.01335 1.07613 1.03411 -3.13486 -1.04539 3.13396 -1.06070 1.05694 -1.07619 1.01235 3.12998 1.04468 3.13322 -1.03233 3.13171 1.04053 -1.06231 1.06327 -1.02790 -3.13074 -1.05334 3.13867 1.03583 0.00391 3.13678 -3.12785 0.00503 -0.00033 -3.14056 3.12602 -0.01422 0.00129 3.13751 -3.13154 0.00468 -0.00307 -3.13929 3.13716 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000059 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.106998e-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 R60 R61 R62 R63 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 31 31 32 11 12 15 18 21 18 19 21 26 26 11 13 15 14 19 42 20 46 47 14 33 13 16 17 18 34 15 35 36 37 38 39 40 41 20 22 43 44 45 24 25 26 27 28 29 30 48 31 49 50 51 52 53 54 55 56 57 58 32 59 32 60 61 1.8368 1.8817 1.208 1.3592 1.4292 1.2073 1.2288 1.417 1.3725 1.2114 1.4758 1.4559 1.3955 1.428 1.3638 1.0117 1.4629 1.0178 1.0166 1.565 1.0904 1.5834 1.5318 1.5373 1.5277 1.0949 1.5526 1.0918 1.0934 1.0931 1.094 1.092 1.095 1.0931 1.5472 1.5223 1.1052 1.0872 1.0874 1.4006 1.403 1.5285 1.5472 1.5448 1.5365 1.3982 1.0873 1.394 1.0851 1.0948 1.0926 1.0943 1.0944 1.0924 1.0948 1.094 1.0932 1.0937 1.395 1.0859 1.3989 1.0862 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 11 18 21 11 11 13 14 14 19 20 20 46 1 1 1 8 8 14 1 1 1 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 2 2 8 12 12 12 36 36 37 12 12 12 39 39 40 3 3 4 5 5 9 10 10 10 19 19 22 3 3 3 6 6 44 20 20 24 26 26 26 27 27 28 22 22 30 22 22 31 6 6 7 23 23 23 50 50 51 23 23 23 53 53 54 23 23 23 56 56 57 24 24 32 25 25 32 30 30 31 1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 12 21 26 13 15 15 19 42 42 46 47 47 8 14 33 14 33 33 13 16 17 16 17 17 12 18 34 18 34 34 11 15 35 15 35 35 8 14 14 36 37 38 37 38 38 39 40 41 40 41 41 4 13 13 9 20 20 19 22 43 22 43 43 6 44 45 44 45 45 24 25 25 27 28 29 28 29 29 30 48 48 31 49 49 7 23 23 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 32 59 59 32 60 60 31 61 61 90.2984 117.3746 116.6038 117.8294 93.2948 123.6937 122.375 118.9056 118.6868 107.76 109.1456 107.4541 104.2084 117.2499 111.883 88.4634 115.2933 116.9214 103.7757 109.0873 109.0877 111.4251 112.2767 110.8947 107.7731 111.963 108.4386 112.1421 109.0681 107.3709 120.2092 117.6463 108.096 84.1222 112.0854 113.2238 131.3136 136.5835 91.9225 110.5205 111.4483 109.6877 108.6324 107.9304 108.5297 109.8066 110.4605 112.2678 107.7972 108.3386 108.0362 124.7607 109.1713 126.0679 122.9346 121.0547 115.917 107.2099 111.6029 113.1074 113.7732 103.6511 107.3408 110.8329 110.1687 105.5328 106.2419 110.8414 113.3014 120.516 120.571 118.9063 108.2557 109.6189 108.7781 109.757 110.167 110.2282 120.6665 119.5796 119.7515 120.4737 118.9594 120.5612 122.1707 111.529 126.2907 111.253 111.3818 109.2869 108.4559 107.9816 108.378 109.2654 111.5066 111.2917 108.283 107.8587 108.5204 109.5405 111.3017 111.2758 108.3641 108.2848 107.9752 120.0153 119.7605 120.2223 120.2555 119.7592 119.9853 119.6814 120.1794 120.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 12 12 12 11 11 11 21 21 18 18 18 26 26 26 21 21 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 42 42 42 14 14 42 42 46 46 46 47 47 47 1 1 1 8 8 8 33 33 33 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 8 8 12 12 34 34 9 9 11 11 35 35 5 5 5 9 9 9 10 10 19 19 43 43 20 20 25 25 20 20 24 24 27 27 28 28 29 29 26 26 26 28 28 28 29 29 29 26 26 26 27 27 27 29 29 29 26 26 26 27 27 27 28 28 28 22 22 48 48 22 22 49 49 24 24 59 59 25 25 60 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 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 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 11 11 11 12 12 12 18 18 21 21 21 21 21 21 26 26 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 8 14 33 13 16 17 4 13 6 44 45 3 44 45 7 23 1 14 33 1 14 33 12 18 34 12 18 34 2 14 2 14 11 15 35 11 15 35 5 20 5 20 19 22 43 19 22 43 9 15 35 9 15 35 9 15 35 8 18 34 8 18 34 8 18 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 4 3 4 3 4 2 8 2 8 2 8 10 22 43 10 22 43 24 25 24 25 24 25 30 48 30 48 31 49 31 49 6 7 6 7 6 7 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 32 59 32 59 32 60 32 60 31 61 31 61 30 61 30 34.5928 130.291 -90.6226 -35.8309 -154.7008 84.0273 1.0221 -178.9113 87.7703 -29.525 -152.1727 82.0841 -158.24 -34.7522 -4.0665 174.8662 -25.0409 -142.7964 97.9761 106.1625 -11.5929 -130.8204 -1.873 -125.6551 116.0641 -117.3462 118.8716 0.5908 -163.9623 11.6893 -37.0631 138.5885 125.8672 -134.2747 -4.5216 -52.0259 47.8323 177.5853 -0.3034 176.2044 177.5941 -5.8981 42.157 167.3651 -71.4703 158.5541 -76.2378 44.9268 23.9075 -94.7668 152.5258 129.1185 10.4442 -102.2632 -113.1239 128.2018 15.4944 27.1357 150.8092 -90.3948 144.387 -91.9395 26.8565 -90.5288 33.1446 151.9406 -63.4706 57.4315 177.6443 -177.4534 -56.5513 63.6615 56.695 177.597 -62.1902 59.9825 178.7407 -60.6039 174.4424 -66.7994 53.8559 -60.1827 58.5755 179.2308 -160.6789 19.3888 78.0264 -101.9059 -41.7654 138.3023 43.0552 -132.1918 164.1922 -11.0548 -84.2691 100.4839 -27.2921 -151.1823 92.5772 156.1292 32.2389 -84.0016 136.9665 -43.983 -101.5561 77.4943 12.5052 -168.4444 178.6526 -1.9101 -0.4135 179.0238 -178.7547 2.105 0.3109 -178.8295 -63.461 115.4181 56.2395 -124.8815 176.8302 -4.2907 -59.5827 61.553 -178.7289 -179.1963 -58.0607 61.6574 59.25 -179.6144 -59.8963 179.5624 -60.7734 60.5582 -61.661 58.0032 179.3348 59.856 179.5202 -59.1481 179.4338 59.6181 -60.8657 60.9211 -58.8946 -179.3784 -60.3519 179.8324 59.3486 0.2238 179.7242 -179.2125 0.2879 -0.019 -179.9411 179.1075 -0.8146 0.0739 179.7661 -179.4242 0.268 -0.1756 -179.868 179.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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Gaussian 16 GINC-WATSON SGERVASONI 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.3168999999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;8;9;10;2;3;4;5;6;7;1;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/rA:61nS0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9473,.7117,.8038;1.1488,-2.3657,-2.0435;-3.2236,-.7185,-1.1923;-2.6279,-2.3297,.2994;4.764,-2.6622,.9767;-5.3274,-.5403,-.1758;-5.5515,1.2916,-1.4857;.0918,-1.6146,-.0558;3.3844,-1.1782,-.0658;6.9295,-1.0705,.7404;1.0116,-1.115,.9845;-.872,.611,.334;-.9709,-.7273,-.5064;2.1756,-1.8666,.2568;1.1307,-2.0569,-.8758;-1.2387,1.8328,-.5142;-1.72,.5586,1.6153;-2.3475,-1.3796,-.3905;4.6101,-1.6344,.3211;5.8251,-.8219,-.1863;-4.5788,-1.1722,-1.1996;5.5469,.6668,-.3401;-6.7013,1.234,.6754;5.298,1.217,-1.6039;5.5159,1.5067,.7832;-5.8099,.7145,-.4525;-7.9368,.3088,.7819;-5.9177,1.2142,2.0066;-7.1403,2.6674,.3385;5.0144,2.5788,-1.7456;5.2353,2.865,.6429;4.9818,3.4053,-.6223;.7799,-1.4312,2.002;-.8057,-.4983,-1.5643;2.44,-2.7989,.7597;-1.1222,2.7517,.0669;-.6119,1.9023,-1.407;-2.2844,1.7631,-.8281;-1.5463,1.4572,2.211;-2.786,.5221,1.3676;-1.4857,-.3132,2.2316;3.3293,-.3044,-.5727;6.0073,-1.2292,-1.1975;-4.6182,-2.2385,-.9911;-4.968,-.9112,-2.1808;6.9298,-2.0634,.9638;7.8088,-.8626,.2745;5.335,.5792,-2.4836;5.7275,1.0852,1.7605;-8.5031,.2935,-.1549;-7.6473,-.7156,1.0279;-8.5987,.6791,1.5707;-6.5584,1.5944,2.8083;-5.6024,.2022,2.2707;-5.03,1.8528,1.9549;-7.7879,3.0482,1.1338;-7.6945,2.7021,-.6031;-6.279,3.3353,.248;4.8282,2.9907,-2.7329;5.2153,3.5049,1.5204;4.7656,4.464,-.7297; 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 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 31 31 32 11 12 15 18 21 18 19 21 26 26 11 13 15 14 19 42 20 46 47 14 33 13 16 17 18 34 15 35 36 37 38 39 40 41 20 22 43 44 45 24 25 26 27 28 29 30 48 31 49 50 51 52 53 54 55 56 57 58 32 59 32 60 61 1.8368 1.8817 1.208 1.3592 1.4292 1.2073 1.2288 1.417 1.3725 1.2114 1.4758 1.4559 1.3955 1.428 1.3638 1.0117 1.4629 1.0178 1.0166 1.565 1.0904 1.5834 1.5318 1.5373 1.5277 1.0949 1.5526 1.0918 1.0934 1.0931 1.094 1.092 1.095 1.0931 1.5472 1.5223 1.1052 1.0872 1.0874 1.4006 1.403 1.5285 1.5472 1.5448 1.5365 1.3982 1.0873 1.394 1.0851 1.0948 1.0926 1.0943 1.0944 1.0924 1.0948 1.094 1.0932 1.0937 1.395 1.0859 1.3989 1.0862 1.0859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A107 A108 A109 A110 A111 A112 A113 A114 11 18 21 11 11 13 14 14 19 20 20 46 1 1 1 8 8 14 1 1 1 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 2 2 8 12 12 12 36 36 37 12 12 12 39 39 40 3 3 4 5 5 9 10 10 10 19 19 22 3 3 3 6 6 44 20 20 24 26 26 26 27 27 28 22 22 30 22 22 31 6 6 7 23 23 23 50 50 51 23 23 23 53 53 54 23 23 23 56 56 57 24 24 32 25 25 32 30 30 31 1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 12 21 26 13 15 15 19 42 42 46 47 47 8 14 33 14 33 33 13 16 17 16 17 17 12 18 34 18 34 34 11 15 35 15 35 35 8 14 14 36 37 38 37 38 38 39 40 41 40 41 41 4 13 13 9 20 20 19 22 43 22 43 43 6 44 45 44 45 45 24 25 25 27 28 29 28 29 29 30 48 48 31 49 49 7 23 23 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 32 59 59 32 60 60 31 61 61 90.2984 117.3746 116.6038 117.8294 93.2948 123.6937 122.375 118.9056 118.6868 107.76 109.1456 107.4541 104.2084 117.2499 111.883 88.4634 115.2933 116.9214 103.7757 109.0873 109.0877 111.4251 112.2767 110.8947 107.7731 111.963 108.4386 112.1421 109.0681 107.3709 120.2092 117.6463 108.096 84.1222 112.0854 113.2238 131.3136 136.5835 91.9225 110.5205 111.4483 109.6877 108.6324 107.9304 108.5297 109.8066 110.4605 112.2678 107.7972 108.3386 108.0362 124.7607 109.1713 126.0679 122.9346 121.0547 115.917 107.2099 111.6029 113.1074 113.7732 103.6511 107.3408 110.8329 110.1687 105.5328 106.2419 110.8414 113.3014 120.516 120.571 118.9063 108.2557 109.6189 108.7781 109.757 110.167 110.2282 120.6665 119.5796 119.7515 120.4737 118.9594 120.5612 122.1707 111.529 126.2907 111.253 111.3818 109.2869 108.4559 107.9816 108.378 109.2654 111.5066 111.2917 108.283 107.8587 108.5204 109.5405 111.3017 111.2758 108.3641 108.2848 107.9752 120.0153 119.7605 120.2223 120.2555 119.7592 119.9853 119.6814 120.1794 120.1384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 12 12 12 11 11 11 21 21 18 18 18 26 26 26 21 21 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 42 42 42 14 14 42 42 46 46 46 47 47 47 1 1 1 8 8 8 33 33 33 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 8 8 12 12 34 34 9 9 11 11 35 35 5 5 5 9 9 9 10 10 19 19 43 43 20 20 25 25 20 20 24 24 27 27 28 28 29 29 26 26 26 28 28 28 29 29 29 26 26 26 27 27 27 29 29 29 26 26 26 27 27 27 28 28 28 22 22 48 48 22 22 49 49 24 24 59 59 25 25 60 60 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 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 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 31 11 11 11 12 12 12 18 18 21 21 21 21 21 21 26 26 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 8 14 33 13 16 17 4 13 6 44 45 3 44 45 7 23 1 14 33 1 14 33 12 18 34 12 18 34 2 14 2 14 11 15 35 11 15 35 5 20 5 20 19 22 43 19 22 43 9 15 35 9 15 35 9 15 35 8 18 34 8 18 34 8 18 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 4 3 4 3 4 2 8 2 8 2 8 10 22 43 10 22 43 24 25 24 25 24 25 30 48 30 48 31 49 31 49 6 7 6 7 6 7 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 32 59 32 59 32 60 32 60 31 61 31 61 30 61 30 61 34.5928 130.291 -90.6226 -35.8309 -154.7008 84.0273 1.0221 -178.9113 87.7703 -29.525 -152.1727 82.0841 -158.24 -34.7522 -4.0665 174.8662 -25.0409 -142.7964 97.9761 106.1625 -11.5929 -130.8204 -1.873 -125.6551 116.0641 -117.3462 118.8716 0.5908 -163.9623 11.6893 -37.0631 138.5885 125.8672 -134.2747 -4.5216 -52.0259 47.8323 177.5853 -0.3034 176.2044 177.5941 -5.8981 42.157 167.3651 -71.4703 158.5541 -76.2378 44.9268 23.9075 -94.7668 152.5258 129.1185 10.4442 -102.2632 -113.1239 128.2018 15.4944 27.1357 150.8092 -90.3948 144.387 -91.9395 26.8565 -90.5288 33.1446 151.9406 -63.4706 57.4315 177.6443 -177.4534 -56.5513 63.6615 56.695 177.597 -62.1902 59.9825 178.7407 -60.6039 174.4424 -66.7994 53.8559 -60.1827 58.5755 179.2308 -160.6789 19.3888 78.0264 -101.9059 -41.7654 138.3023 43.0552 -132.1918 164.1922 -11.0548 -84.2691 100.4839 -27.2921 -151.1823 92.5772 156.1292 32.2389 -84.0016 136.9665 -43.983 -101.5561 77.4943 12.5052 -168.4444 178.6526 -1.9101 -0.4135 179.0238 -178.7547 2.105 0.3109 -178.8295 -63.461 115.4181 56.2395 -124.8815 176.8302 -4.2907 -59.5827 61.553 -178.7289 -179.1963 -58.0607 61.6574 59.25 -179.6144 -59.8963 179.5624 -60.7734 60.5582 -61.661 58.0032 179.3348 59.856 179.5202 -59.1481 179.4338 59.6181 -60.8657 60.9211 -58.8946 -179.3784 -60.3519 179.8324 59.3486 0.2238 179.7242 -179.2125 0.2879 -0.019 -179.9411 179.1075 -0.8146 0.0739 179.7661 -179.4242 0.268 -0.1756 -179.868 179.7463 0.0539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00163 0.00173 0.00222 0.00247 0.00276 0.00289 0.00323 0.00338 0.00347 0.00354 0.00383 0.00403 0.00516 0.00569 0.00747 0.01261 0.01382 0.01613 0.01628 0.01668 0.01768 0.01772 0.01885 0.02155 0.02426 0.02513 0.02677 0.02718 0.02805 0.02854 0.03035 0.03307 0.03480 0.03689 0.03976 0.04017 0.04277 0.04379 0.04457 0.04497 0.04540 0.04557 0.04580 0.04631 0.04643 0.04657 0.04716 0.04734 0.04756 0.04918 0.04956 0.05278 0.05322 0.05530 0.05578 0.05776 0.05818 0.05994 0.06433 0.06643 0.06685 0.07300 0.07437 0.07685 0.09690 0.10053 0.10841 0.10886 0.11291 0.11344 0.11866 0.12004 0.12138 0.12164 0.12233 0.12268 0.12361 0.12385 0.12479 0.12668 0.12714 0.12789 0.13432 0.14261 0.14544 0.14696 0.14775 0.14781 0.14850 0.15166 0.15633 0.15733 0.15875 0.16127 0.17036 0.17177 0.17544 0.17584 0.17820 0.18059 0.18716 0.18731 0.19086 0.19121 0.19364 0.19587 0.20058 0.20295 0.20600 0.20998 0.21655 0.22839 0.22986 0.23169 0.23940 0.24775 0.25228 0.26544 0.27065 0.27739 0.27809 0.28112 0.28998 0.29131 0.30039 0.30260 0.30348 0.30597 0.30648 0.31302 0.32667 0.33675 0.33709 0.33814 0.33960 0.33974 0.34009 0.34017 0.34103 0.34131 0.34164 0.34328 0.34529 0.34612 0.34655 0.34749 0.34786 0.34808 0.34862 0.34939 0.35243 0.35601 0.35674 0.35855 0.35957 0.35990 0.36107 0.36211 0.36582 0.37446 0.39098 0.39236 0.41552 0.41738 0.44721 0.45173 0.45378 0.45785 0.46318 0.46848 0.46923 0.47099 0.50874 0.80645 0.87211 0.87381 0.89035 Angle between quadratic step and forces= 71.74 degrees. 1 2 0.00000513 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 R60 R61 R62 R63 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 A109 A110 A111 A112 A113 A114 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 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 3.47103 3.55594 2.28283 2.56856 2.70073 2.28148 2.32210 2.67779 2.59370 2.28913 2.78883 2.75130 2.63710 2.69855 2.57730 1.91183 2.76449 1.92335 1.92106 2.95741 2.06051 2.99217 2.89477 2.90511 2.88689 2.06916 2.93396 2.06325 2.06628 2.06567 2.06731 2.06364 2.06925 2.06557 2.92385 2.87671 2.08859 2.05452 2.05479 2.64679 2.65120 2.88846 2.92382 2.91934 2.90363 2.64220 2.05465 2.63434 2.05056 2.06881 2.06468 2.06799 2.06809 2.06428 2.06887 2.06732 2.06579 2.06672 2.63608 2.05210 2.64352 2.05257 2.05209 1.57600 2.04857 2.03512 2.05651 1.62830 2.15886 2.13585 2.07529 2.07148 1.88077 1.90495 1.87543 1.81878 2.04640 1.95273 1.54398 2.01225 2.04066 1.81123 1.90393 1.90394 1.94474 1.95960 1.93548 1.88100 1.95412 1.89261 1.95725 1.90360 1.87398 2.09805 2.05332 1.88663 1.46821 1.95626 1.97613 2.29185 2.38383 1.60435 1.92895 1.94514 1.91441 1.89599 1.88374 1.89420 1.91649 1.92790 1.95944 1.88142 1.89086 1.88559 2.17749 1.90540 2.20030 2.14561 2.11280 2.02313 1.87117 1.94784 1.97410 1.98572 1.80905 1.87345 1.93440 1.92281 1.84190 1.85427 1.93455 1.97748 2.10340 2.10436 2.07531 1.88942 1.91321 1.89854 1.91562 1.92278 1.92385 2.10603 2.08706 2.09006 2.10266 2.07623 2.10419 2.13228 1.94655 2.20419 1.94173 1.94398 1.90742 1.89291 1.88463 1.89155 1.90704 1.94616 1.94241 1.88990 1.88249 1.89404 1.91184 1.94258 1.94213 1.89131 1.88993 1.88452 2.09466 2.09021 2.09827 2.09885 2.09019 2.09414 2.08884 2.09753 2.09681 0.60376 2.27401 -1.58166 -0.62537 -2.70004 1.46655 0.01784 -3.12259 1.53188 -0.51531 -2.65591 1.43264 -2.76181 -0.60654 -0.07097 3.05199 -0.43705 -2.49227 1.71001 1.85289 -0.20233 -2.28325 -0.03269 -2.19310 2.02570 -2.04808 2.07470 0.01031 -2.86168 0.20402 -0.64687 2.41883 2.19680 -2.34353 -0.07892 -0.90802 0.83483 3.09945 -0.00530 3.07535 3.09960 -0.10294 0.73578 2.92107 -1.24739 2.76729 -1.33060 0.78412 0.41726 -1.65399 2.66208 2.25354 0.18229 -1.78483 -1.97438 2.23754 0.27043 0.47361 2.63212 -1.57769 2.52003 -1.60465 0.46873 -1.58003 0.57848 2.65186 -1.10777 1.00237 3.10048 -3.09715 -0.98701 1.11110 0.98951 3.09965 -1.08542 1.04689 3.11961 -1.05774 3.04459 -1.16587 0.93996 -1.05039 1.02234 3.12817 -2.80438 0.33840 1.36182 -1.77859 -0.72894 2.41383 0.75146 -2.30718 2.86569 -0.19294 -1.47077 1.75377 -0.47634 -2.63863 1.61578 2.72497 0.56268 -1.46610 2.39052 -0.76765 -1.77249 1.35253 0.21826 -2.93991 3.11808 -0.03334 -0.00722 3.12455 -3.11986 0.03674 0.00543 -3.12116 -1.10760 2.01443 0.98156 -2.17959 3.08627 -0.07489 -1.03991 1.07430 -3.11941 -3.12757 -1.01335 1.07613 1.03411 -3.13486 -1.04539 3.13396 -1.06070 1.05694 -1.07619 1.01235 3.12998 1.04468 3.13322 -1.03233 3.13171 1.04053 -1.06231 1.06327 -1.02790 -3.13074 -1.05334 3.13867 1.03583 0.00391 3.13678 -3.12785 0.00503 -0.00033 -3.14056 3.12602 -0.01422 0.00129 3.13751 -3.13154 0.00468 -0.00306 -3.13929 3.13716 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 3.47103 3.55594 2.28283 2.56856 2.70073 2.28148 2.32210 2.67779 2.59370 2.28913 2.78883 2.75130 2.63710 2.69855 2.57730 1.91183 2.76449 1.92335 1.92106 2.95741 2.06051 2.99217 2.89477 2.90511 2.88689 2.06916 2.93396 2.06325 2.06628 2.06567 2.06731 2.06364 2.06925 2.06557 2.92385 2.87671 2.08859 2.05452 2.05479 2.64679 2.65120 2.88846 2.92382 2.91934 2.90363 2.64220 2.05465 2.63434 2.05056 2.06881 2.06468 2.06799 2.06809 2.06428 2.06887 2.06732 2.06579 2.06672 2.63608 2.05210 2.64352 2.05257 2.05209 1.57600 2.04857 2.03512 2.05651 1.62830 2.15886 2.13585 2.07529 2.07148 1.88077 1.90495 1.87543 1.81878 2.04640 1.95273 1.54398 2.01225 2.04066 1.81123 1.90393 1.90394 1.94474 1.95960 1.93548 1.88100 1.95412 1.89261 1.95725 1.90360 1.87398 2.09805 2.05332 1.88663 1.46821 1.95626 1.97613 2.29185 2.38383 1.60435 1.92895 1.94514 1.91441 1.89599 1.88374 1.89420 1.91649 1.92790 1.95944 1.88142 1.89086 1.88559 2.17749 1.90540 2.20030 2.14561 2.11280 2.02313 1.87117 1.94784 1.97410 1.98572 1.80905 1.87345 1.93440 1.92281 1.84190 1.85427 1.93455 1.97748 2.10340 2.10436 2.07531 1.88942 1.91321 1.89854 1.91562 1.92278 1.92385 2.10603 2.08706 2.09006 2.10266 2.07623 2.10419 2.13228 1.94655 2.20419 1.94173 1.94398 1.90742 1.89291 1.88463 1.89155 1.90704 1.94616 1.94241 1.88990 1.88249 1.89404 1.91184 1.94258 1.94213 1.89131 1.88993 1.88452 2.09466 2.09021 2.09828 2.09885 2.09019 2.09414 2.08884 2.09753 2.09681 0.60376 2.27401 -1.58166 -0.62537 -2.70004 1.46655 0.01784 -3.12259 1.53188 -0.51531 -2.65591 1.43264 -2.76181 -0.60654 -0.07097 3.05199 -0.43705 -2.49227 1.71001 1.85289 -0.20233 -2.28325 -0.03269 -2.19310 2.02570 -2.04808 2.07470 0.01031 -2.86168 0.20402 -0.64687 2.41883 2.19680 -2.34353 -0.07892 -0.90802 0.83483 3.09945 -0.00530 3.07535 3.09960 -0.10294 0.73578 2.92107 -1.24739 2.76729 -1.33060 0.78412 0.41726 -1.65399 2.66208 2.25354 0.18229 -1.78483 -1.97439 2.23754 0.27043 0.47361 2.63212 -1.57769 2.52003 -1.60465 0.46873 -1.58003 0.57848 2.65186 -1.10777 1.00237 3.10048 -3.09715 -0.98701 1.11110 0.98951 3.09965 -1.08542 1.04689 3.11961 -1.05774 3.04459 -1.16587 0.93996 -1.05039 1.02234 3.12817 -2.80438 0.33840 1.36182 -1.77859 -0.72894 2.41383 0.75146 -2.30718 2.86570 -0.19294 -1.47077 1.75377 -0.47634 -2.63863 1.61578 2.72497 0.56268 -1.46610 2.39052 -0.76764 -1.77248 1.35254 0.21826 -2.93990 3.11808 -0.03334 -0.00722 3.12455 -3.11986 0.03674 0.00543 -3.12116 -1.10760 2.01442 0.98156 -2.17959 3.08627 -0.07489 -1.03991 1.07430 -3.11941 -3.12757 -1.01335 1.07613 1.03411 -3.13486 -1.04539 3.13396 -1.06070 1.05694 -1.07619 1.01235 3.12998 1.04468 3.13322 -1.03233 3.13171 1.04053 -1.06231 1.06327 -1.02790 -3.13074 -1.05334 3.13867 1.03583 0.00391 3.13678 -3.12785 0.00503 -0.00033 -3.14056 3.12602 -0.01422 0.00129 3.13751 -3.13154 0.00468 -0.00307 -3.13929 3.13716 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.967481e-13 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 R60 R61 R62 R63 1 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 23 23 24 24 25 25 27 27 27 28 28 28 29 29 29 30 30 31 31 32 11 12 15 18 21 18 19 21 26 26 11 13 15 14 19 42 20 46 47 14 33 13 16 17 18 34 15 35 36 37 38 39 40 41 20 22 43 44 45 24 25 26 27 28 29 30 48 31 49 50 51 52 53 54 55 56 57 58 32 59 32 60 61 1.8368 1.8817 1.208 1.3592 1.4292 1.2073 1.2288 1.417 1.3725 1.2114 1.4758 1.4559 1.3955 1.428 1.3638 1.0117 1.4629 1.0178 1.0166 1.565 1.0904 1.5834 1.5318 1.5373 1.5277 1.0949 1.5526 1.0918 1.0934 1.0931 1.094 1.092 1.095 1.0931 1.5472 1.5223 1.1052 1.0872 1.0874 1.4006 1.403 1.5285 1.5472 1.5448 1.5365 1.3982 1.0873 1.394 1.0851 1.0948 1.0926 1.0943 1.0944 1.0924 1.0948 1.094 1.0932 1.0937 1.395 1.0859 1.3989 1.0862 1.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 11 18 21 11 11 13 14 14 19 20 20 46 1 1 1 8 8 14 1 1 1 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 2 2 8 12 12 12 36 36 37 12 12 12 39 39 40 3 3 4 5 5 9 10 10 10 19 19 22 3 3 3 6 6 44 20 20 24 26 26 26 27 27 28 22 22 30 22 22 31 6 6 7 23 23 23 50 50 51 23 23 23 53 53 54 23 23 23 56 56 57 24 24 32 25 25 32 30 30 31 1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 12 21 26 13 15 15 19 42 42 46 47 47 8 14 33 14 33 33 13 16 17 16 17 17 12 18 34 18 34 34 11 15 35 15 35 35 8 14 14 36 37 38 37 38 38 39 40 41 40 41 41 4 13 13 9 20 20 19 22 43 22 43 43 6 44 45 44 45 45 24 25 25 27 28 29 28 29 29 30 48 48 31 49 49 7 23 23 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 32 59 59 32 60 60 31 61 61 90.2984 117.3746 116.6038 117.8294 93.2948 123.6937 122.375 118.9056 118.6868 107.76 109.1456 107.4541 104.2084 117.2499 111.883 88.4634 115.2933 116.9214 103.7757 109.0873 109.0877 111.4251 112.2767 110.8947 107.7731 111.963 108.4386 112.1421 109.0681 107.3709 120.2092 117.6463 108.096 84.1222 112.0854 113.2238 131.3136 136.5835 91.9225 110.5205 111.4483 109.6877 108.6324 107.9304 108.5297 109.8066 110.4605 112.2678 107.7972 108.3386 108.0362 124.7607 109.1713 126.0679 122.9346 121.0547 115.917 107.2099 111.6029 113.1074 113.7732 103.6511 107.3408 110.8329 110.1687 105.5328 106.2419 110.8414 113.3014 120.516 120.571 118.9063 108.2557 109.6189 108.7781 109.757 110.167 110.2282 120.6665 119.5796 119.7515 120.4737 118.9594 120.5612 122.1707 111.529 126.2907 111.253 111.3818 109.2869 108.4559 107.9816 108.378 109.2654 111.5066 111.2917 108.283 107.8587 108.5204 109.5405 111.3017 111.2758 108.3641 108.2848 107.9752 120.0153 119.7605 120.2223 120.2555 119.7592 119.9853 119.6814 120.1794 120.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 12 12 12 11 11 11 21 21 18 18 18 26 26 26 21 21 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 42 42 42 14 14 42 42 46 46 46 47 47 47 1 1 1 8 8 8 33 33 33 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 8 8 12 12 34 34 9 9 11 11 35 35 5 5 5 9 9 9 10 10 19 19 43 43 20 20 25 25 20 20 24 24 27 27 28 28 29 29 26 26 26 28 28 28 29 29 29 26 26 26 27 27 27 29 29 29 26 26 26 27 27 27 28 28 28 22 22 48 48 22 22 49 49 24 24 59 59 25 25 60 1 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 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 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 11 11 11 12 12 12 18 18 21 21 21 21 21 21 26 26 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 8 14 33 13 16 17 4 13 6 44 45 3 44 45 7 23 1 14 33 1 14 33 12 18 34 12 18 34 2 14 2 14 11 15 35 11 15 35 5 20 5 20 19 22 43 19 22 43 9 15 35 9 15 35 9 15 35 8 18 34 8 18 34 8 18 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 4 3 4 3 4 2 8 2 8 2 8 10 22 43 10 22 43 24 25 24 25 24 25 30 48 30 48 31 49 31 49 6 7 6 7 6 7 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 32 59 32 59 32 60 32 60 31 61 31 61 30 61 30 34.5928 130.291 -90.6226 -35.8309 -154.7008 84.0273 1.0221 -178.9113 87.7703 -29.525 -152.1727 82.0841 -158.24 -34.7522 -4.0665 174.8662 -25.0409 -142.7964 97.9761 106.1625 -11.5929 -130.8204 -1.873 -125.6551 116.0641 -117.3462 118.8716 0.5908 -163.9623 11.6893 -37.0631 138.5885 125.8672 -134.2747 -4.5216 -52.0259 47.8323 177.5853 -0.3034 176.2044 177.5941 -5.8981 42.157 167.3651 -71.4703 158.5541 -76.2378 44.9268 23.9075 -94.7668 152.5258 129.1185 10.4442 -102.2632 -113.1239 128.2018 15.4944 27.1357 150.8092 -90.3948 144.387 -91.9395 26.8565 -90.5288 33.1446 151.9406 -63.4706 57.4315 177.6443 -177.4534 -56.5513 63.6615 56.695 177.597 -62.1902 59.9825 178.7407 -60.6039 174.4424 -66.7994 53.8559 -60.1827 58.5755 179.2308 -160.6789 19.3888 78.0264 -101.9059 -41.7654 138.3023 43.0552 -132.1918 164.1922 -11.0548 -84.2691 100.4839 -27.2921 -151.1823 92.5772 156.1292 32.2389 -84.0016 136.9665 -43.983 -101.5561 77.4943 12.5052 -168.4444 178.6526 -1.9101 -0.4135 179.0238 -178.7547 2.105 0.3109 -178.8295 -63.461 115.4181 56.2395 -124.8815 176.8302 -4.2907 -59.5827 61.553 -178.7289 -179.1963 -58.0607 61.6574 59.25 -179.6144 -59.8963 179.5624 -60.7734 60.5582 -61.661 58.0032 179.3348 59.856 179.5202 -59.1481 179.4338 59.6181 -60.8657 60.9211 -58.8946 -179.3784 -60.3519 179.8324 59.3486 0.2238 179.7242 -179.2125 0.2879 -0.019 -179.9411 179.1075 -0.8146 0.0739 179.7661 -179.4242 0.268 -0.1756 -179.868 179.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 61 61 61 1.00e+00 60 T 0.2911149 0.0523378 0.0483690 1 -1869.68308767 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 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 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 2.50D+02 4.73D+00. AX will form 96 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 4.32D+01 7.93D-01. 183 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 4.24D-01 6.57D-02. 183 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 1.53D-03 3.38D-03. 183 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 2.77D-06 1.26D-04. 130 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 2.97D-09 3.35D-06. 21 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 2.84D-12 1.66D-07. 3 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 3.00D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1069 with 186 vectors. Isotropic polarizability for W= 0.000000 358.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT31149.600S 2025-11-27T17:41:32.000 -19.15467 -19.13454 -14.38158 -14.37987 -14.31713 -10.34110 -10.32746 -10.31128 -10.30843 -10.30406 -10.26871 -10.26188 -10.25884 -10.25598 -10.23454 -10.21773 -10.20212 -10.19511 -10.19435 -10.19395 -10.19331 -10.19177 -10.19059 -10.19048 -10.18210 -10.18162 -10.17657 -7.94997 -5.91479 -5.91184 -5.90461 -1.13963 -1.10734 -1.07029 -1.05213 -1.04581 -1.02570 -0.99480 -0.94066 -0.89476 -0.85308 -0.85115 -0.82860 -0.80234 -0.76688 -0.75427 -0.74721 -0.73966 -0.71235 -0.70373 -0.69169 -0.68875 -0.67724 -0.64712 -0.63665 -0.60993 -0.60629 -0.59951 -0.58999 -0.57901 -0.57300 -0.54453 -0.53289 -0.52954 -0.51250 -0.50959 -0.50125 -0.50004 -0.49216 -0.48933 -0.48785 -0.48033 -0.47217 -0.46517 -0.45726 -0.45455 -0.45023 -0.44642 -0.44111 -0.43660 -0.43460 -0.43183 -0.42473 -0.42190 -0.42016 -0.41322 -0.41095 -0.40267 -0.39644 -0.39269 -0.39213 -0.38989 -0.38532 -0.38199 -0.37149 -0.36977 -0.36863 -0.36738 -0.36253 -0.35861 -0.35552 -0.34492 -0.34293 -0.33955 -0.33559 -0.33527 -0.33298 -0.32460 -0.30034 -0.29642 -0.28289 -0.28273 -0.27425 -0.26748 -0.25561 -0.25383 -0.24657 -0.23738 -0.02624 -0.01389 -0.01108 -0.01019 -0.00631 0.00546 0.01333 0.04891 0.07197 0.09073 0.09852 0.10143 0.10386 0.11313 0.11509 0.12220 0.12481 0.12973 0.13280 0.13593 0.13832 0.14171 0.14464 0.14734 0.15101 0.15137 0.15391 0.15652 0.15795 0.16112 0.16720 0.17173 0.17444 0.17591 0.18163 0.18468 0.19175 0.19231 0.19639 0.19725 0.20075 0.20200 0.20717 0.20839 0.21697 0.22158 0.23403 0.23414 0.23891 0.24922 0.25068 0.25265 0.25596 0.25933 0.26349 0.28516 0.29365 0.30257 0.31045 0.31682 0.31877 0.32043 0.33298 0.34534 0.35099 0.35165 0.36085 0.36761 0.38240 0.39890 0.40873 0.42397 0.45950 0.46470 0.47855 0.48572 0.49355 0.49771 0.49905 0.50380 0.51441 0.51856 0.52556 0.53168 0.53224 0.53707 0.53974 0.54298 0.54884 0.55043 0.55372 0.55954 0.56111 0.56321 0.56762 0.58180 0.58705 0.59144 0.59176 0.59693 0.60247 0.60964 0.61409 0.62045 0.62554 0.63124 0.64344 0.64624 0.65052 0.65233 0.66013 0.66418 0.66922 0.67479 0.67791 0.68106 0.68138 0.68927 0.69914 0.70342 0.71174 0.71397 0.72234 0.72936 0.74019 0.74554 0.75631 0.76047 0.76983 0.77432 0.78055 0.78237 0.78466 0.80038 0.80405 0.80964 0.81613 0.82186 0.82503 0.82715 0.82952 0.83395 0.83870 0.84382 0.84647 0.85099 0.85278 0.85882 0.86001 0.86531 0.86719 0.86859 0.87501 0.87665 0.88020 0.88276 0.88670 0.89479 0.89800 0.89887 0.90354 0.90641 0.91351 0.91977 0.92441 0.92969 0.93565 0.93958 0.94039 0.94409 0.94830 0.95228 0.95951 0.96586 0.96716 0.97035 0.97642 0.98314 0.98565 0.99757 1.00685 1.01879 1.02876 1.02941 1.04593 1.05023 1.06445 1.06833 1.07554 1.08267 1.08618 1.09030 1.10016 1.10863 1.11968 1.12432 1.13115 1.14258 1.14949 1.15485 1.16040 1.17684 1.19492 1.20375 1.21426 1.22416 1.24870 1.25493 1.26635 1.27789 1.28509 1.29188 1.29687 1.31204 1.32601 1.34243 1.34825 1.35371 1.36235 1.38023 1.38847 1.39860 1.40273 1.40710 1.41291 1.42072 1.42736 1.44016 1.45926 1.46653 1.46896 1.47807 1.47978 1.48090 1.49322 1.50673 1.52575 1.53891 1.54478 1.55274 1.56796 1.58099 1.58870 1.59849 1.62615 1.63008 1.63389 1.64731 1.67750 1.67871 1.69878 1.70530 1.71083 1.73145 1.74318 1.74659 1.75079 1.75434 1.76568 1.77186 1.77549 1.78395 1.78552 1.79234 1.79784 1.79931 1.80225 1.80401 1.81833 1.82304 1.82555 1.83230 1.83535 1.85341 1.85563 1.85900 1.86112 1.86213 1.86730 1.87392 1.87906 1.88970 1.89201 1.89444 1.90114 1.91548 1.92244 1.92359 1.93084 1.93507 1.93596 1.94212 1.95030 1.95604 1.95925 1.96580 1.96616 1.97598 1.97669 1.98504 1.99032 1.99175 2.00099 2.00339 2.01728 2.02628 2.02993 2.03927 2.04275 2.04640 2.05124 2.05367 2.05456 2.06335 2.08530 2.08577 2.09480 2.10037 2.10200 2.10860 2.11837 2.12701 2.13113 2.13247 2.13325 2.14629 2.15131 2.16012 2.16389 2.16562 2.17082 2.18030 2.18709 2.19850 2.20856 2.22475 2.25604 2.27081 2.27345 2.27622 2.28132 2.28841 2.28966 2.29135 2.30011 2.31414 2.31534 2.31912 2.32934 2.33925 2.34347 2.35509 2.36676 2.36966 2.38284 2.39456 2.39994 2.40360 2.40525 2.41074 2.42554 2.42590 2.43485 2.44216 2.45222 2.46417 2.47613 2.48827 2.49020 2.50619 2.51262 2.51985 2.52505 2.53614 2.53895 2.55351 2.55431 2.56122 2.56511 2.57801 2.58430 2.59265 2.59643 2.60579 2.61247 2.62047 2.62682 2.62893 2.63733 2.64604 2.65243 2.66058 2.67345 2.67680 2.68325 2.68865 2.69715 2.69888 2.70684 2.71230 2.71679 2.72477 2.72797 2.73100 2.74363 2.74924 2.75499 2.76524 2.77848 2.79140 2.79980 2.80900 2.81728 2.83746 2.84653 2.86413 2.86605 2.86643 2.87636 2.88162 2.89003 2.89978 2.90539 2.91242 2.92564 2.93538 2.93874 2.94406 2.94987 2.95831 2.96071 2.97734 2.99728 3.03441 3.04268 3.05193 3.05929 3.07919 3.10051 3.12229 3.13613 3.14866 3.19236 3.19815 3.20020 3.21886 3.23746 3.23815 3.24422 3.24917 3.25222 3.31103 3.31542 3.33452 3.34095 3.38618 3.40267 3.41435 3.42426 3.42576 3.42705 3.43179 3.43280 3.43471 3.44733 3.45239 3.48072 3.48593 3.48955 3.50962 3.51421 3.51505 3.53749 3.89328 3.93384 3.98601 4.04283 4.08784 4.11010 4.13690 4.15082 4.15468 4.16452 4.16760 4.20549 4.24256 4.26583 4.33005 4.38722 4.41152 4.42637 4.45783 4.48776 4.51779 4.52265 4.53650 4.55794 4.57820 4.57943 4.59926 4.66709 4.68261 4.75542 4.79047 4.83857 4.88882 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 57 58 59 60 61 S O O 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 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 H H 0.082085 -0.496604 -0.470038 -0.486589 -0.555449 -0.478297 -0.503614 -0.433588 -0.513203 -0.622219 -0.073939 -0.147436 0.003139 -0.035519 0.578404 -0.319113 -0.318341 0.650827 0.621461 -0.089014 0.251341 0.074106 -0.061262 -0.144960 -0.102415 0.664306 -0.313761 -0.316304 -0.296986 -0.095863 -0.102058 -0.097956 0.171228 0.165051 0.179523 0.131602 0.130535 0.137606 0.134925 0.129572 0.130331 0.295473 0.133744 0.155919 0.153684 0.260808 0.260206 0.106284 0.103753 0.116387 0.121921 0.120197 0.118563 0.123608 0.117827 0.109014 0.112424 0.111562 0.106502 0.105449 0.105163 -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 30 31 32 S O O 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 C C C C 0.082085 -0.496604 -0.470038 -0.486589 -0.555449 -0.478297 -0.503614 -0.433588 -0.217730 -0.101205 0.097289 -0.147436 0.168190 0.144004 0.578404 0.080629 0.076487 0.650827 0.621461 0.044730 0.560944 0.074106 -0.061262 -0.038676 0.001338 0.664306 0.044743 0.043693 0.036015 0.010639 0.003391 0.007208 0.00000 360.349 -32.075 377.666 13.039 -5.731 336.024 369.313 -30.800 439.338 14.799 -19.280 416.905 -3.0219 -0.0019 -0.0003 0.0012 3.2512 5.6129 13.0721 17.3612 20.9185 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0192 16.6475 20.8232 24.1554 26.7313 34.3911 45.3280 47.1341 53.1994 54.6310 65.8731 68.0336 98.5721 104.8829 127.4629 138.3563 178.1789 184.0557 200.1958 212.0297 216.8765 226.6931 230.8719 246.1112 251.1527 254.4703 261.6716 267.7217 270.8854 272.5284 286.8682 300.5325 314.5212 328.0371 348.6711 354.1232 357.5329 362.4029 377.2312 382.6522 408.8636 419.5847 424.2924 461.4177 482.5031 493.6821 513.8652 523.7162 554.8867 562.3407 582.1873 584.4855 612.6704 627.8082 630.6495 641.9115 673.0455 699.6715 718.4659 732.1192 756.6754 759.0388 773.2239 791.5769 792.5137 808.4774 836.0055 852.6090 862.4845 869.4685 877.6690 924.4621 933.5054 944.4120 944.5885 946.2533 951.2633 954.2085 961.6285 975.1835 986.2266 986.4076 998.9008 1008.8768 1014.9319 1025.4598 1033.0860 1042.9263 1051.7548 1052.8432 1062.3700 1088.1994 1096.7751 1115.7388 1124.4670 1156.4600 1169.5801 1181.2951 1182.9659 1186.6104 1191.3700 1195.7539 1202.5367 1207.2769 1225.2578 1232.4042 1235.4224 1244.5330 1253.8744 1256.6480 1274.6833 1301.6410 1305.1713 1326.4502 1328.7743 1344.3158 1345.3407 1359.4944 1370.6327 1390.2619 1397.1404 1405.5297 1411.2742 1418.2798 1436.1936 1437.9104 1456.4492 1483.6882 1487.3096 1488.0105 1492.2542 1493.4612 1496.2299 1498.0887 1504.7364 1507.2878 1508.0008 1511.0694 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