Gaussian 16 GINC-GECKO STUDENT NEW-compound opt 6-31G** ES64L-G16RevA.03 1-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 60 60 (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 536.4120999999998 -2 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;10;11;12;13;14;15;3;4;5;6;7;8;9;1;2;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.415,3.933,-.213;5.407,.629,-.682;-2.955,.821,-1.867;-1.454,5.191,-.606;-2.787,4.064,1.182;-3.409,3.769,-1.255;6.401,1.617,-.28;5.432,.121,-2.048;1.439,-4.361,.226;-2.528,-.392,1.351;-3.144,-.505,.097;.031,2.931,.395;5.486,-.69,.424;4.284,-2.4,-.675;3.279,-3.315,-.729;-1.175,2.633,-.362;-1.812,1.397,.146;-1.786,.788,1.343;-2.684,.538,-.71;-1.039,1.227,2.558;-4.269,-1.332,-.149;-2.005,-1.601,1.981;1.284,2.394,.145;-4.666,-1.611,-1.461;-4.991,-1.875,.919;1.457,1.385,-.821;2.416,2.844,.849;3.828,1.304,-.365;2.718,.845,-1.074;3.677,2.304,.596;-5.772,-2.424,-1.702;-6.097,-2.689,.677;-6.488,-2.964,-.634;4.405,-1.638,.426;3.568,-1.725,1.513;2.545,-2.656,1.458;2.436,-3.43,.32;1.384,-5.125,-.974;-.956,2.575,-1.435;-.027,3.651,1.107;-1.56,.899,3.465;-.969,2.315,2.641;-.034,.795,2.574;-2.008,-1.49,3.07;-2.577,-2.501,1.742;-.974,-1.785,1.656;-4.119,-1.235,-2.319;-4.742,-1.657,1.954;.623,.991,-1.394;2.316,3.621,1.604;2.811,.066,-1.826;4.526,2.671,1.166;-6.073,-2.644,-2.723;-6.66,-3.103,1.509;-7.35,-3.597,-.822;3.691,-1.094,2.386;1.853,-2.767,2.286;.54,-5.817,-.895;1.21,-4.479,-1.842;2.296,-5.716,-1.105; g16 /usr/local/g16/l1.exe "/home/student/Silvia/sulfamazone_-2/geom/Gau-1560173.inp" -scrdir="/home/student/Silvia/sulfamazone_-2/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 1 1 2 2 2 2 3 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 35 35 36 36 38 38 38 4 5 6 16 7 8 13 28 19 37 38 11 18 22 19 21 16 23 40 34 15 34 37 17 39 18 19 20 41 42 43 24 25 44 45 46 26 27 31 47 32 48 29 49 30 50 29 30 51 52 33 53 33 54 55 35 36 56 37 57 58 59 60 1.6311 1.4497 1.4494 1.8027 1.458 1.4576 1.7231 1.7462 1.2215 1.3673 1.4236 1.4017 1.3939 1.4602 1.3967 1.4178 1.4547 1.386 1.0143 1.4378 1.3602 1.3444 1.3507 1.4804 1.0967 1.3433 1.4937 1.4923 1.0962 1.0934 1.094 1.3989 1.3988 1.0946 1.0928 1.0966 1.4075 1.407 1.3937 1.0848 1.3944 1.0866 1.3949 1.0859 1.3949 1.088 1.3948 1.3951 1.0867 1.0865 1.3946 1.0869 1.3954 1.0865 1.0859 1.3747 1.3843 1.0842 1.3806 1.0848 1.0943 1.0959 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 7 7 7 8 8 13 37 11 11 18 10 10 19 16 16 23 2 15 14 1 1 1 12 12 17 16 16 18 10 10 17 3 3 11 18 18 18 41 41 42 11 11 24 10 10 10 44 44 45 12 12 26 21 21 31 21 21 32 23 23 29 23 23 30 2 2 29 26 26 28 27 27 28 24 24 33 25 25 33 31 31 32 13 13 14 34 34 36 35 35 37 9 9 15 9 9 9 58 58 59 1 1 1 1 1 1 2 2 2 2 2 2 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 38 38 38 5 6 16 6 16 16 8 13 28 13 28 28 38 18 22 22 19 21 21 23 40 40 34 34 37 12 17 39 17 39 39 18 19 19 17 20 20 11 17 17 41 42 43 42 43 43 24 25 25 44 45 46 45 46 46 26 27 27 31 47 47 32 48 48 29 49 49 30 50 50 29 30 30 28 51 51 28 52 52 33 53 53 33 54 54 32 55 55 14 35 35 36 56 56 37 57 57 15 36 36 58 59 60 59 60 60 108.2608 108.5486 97.5275 121.7391 108.736 109.3122 118.8725 108.0881 107.7263 109.5085 108.684 102.7574 116.8412 107.2801 118.467 120.8457 108.1784 123.4338 126.6331 125.1871 117.6005 116.9604 118.1072 118.7037 119.1825 112.3029 106.1258 104.8549 110.4374 110.7581 112.1804 132.5311 122.3243 105.1445 112.2473 120.7182 127.002 130.3316 122.6217 106.8948 110.348 112.7415 110.829 105.388 107.8392 109.4508 120.2834 120.2326 119.4839 110.1384 113.5812 110.3541 107.4361 108.3273 106.8045 120.8415 120.8776 118.2808 120.2493 121.978 117.7487 120.2307 122.0775 117.6567 120.8708 121.8608 117.2676 120.8484 120.1116 119.0398 120.0078 119.9992 119.993 119.9889 118.7098 121.3011 120.0181 118.7183 121.2612 120.0591 120.0181 119.9212 120.0222 120.034 119.9419 119.9546 120.0467 119.9986 116.1186 120.0402 123.8412 117.4583 122.0602 120.4814 117.9138 120.6575 121.4286 117.3662 119.7333 122.9005 107.9578 110.9415 111.0043 107.9079 108.0483 110.8398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 7 8 28 7 7 8 8 13 13 38 38 37 37 37 18 18 22 22 11 11 22 22 11 11 11 18 18 18 10 10 21 21 10 10 19 19 23 23 23 40 40 40 16 16 40 40 2 2 34 15 15 14 14 1 1 12 12 39 39 16 16 19 19 16 16 18 18 10 10 10 17 17 17 11 11 25 25 11 11 24 24 12 12 27 27 12 12 26 26 21 21 47 47 21 21 48 48 23 23 49 49 23 23 50 50 2 2 30 30 2 2 29 29 24 24 53 53 25 25 54 54 13 13 14 14 34 34 56 56 35 35 57 57 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 36 16 16 16 16 16 16 16 16 16 13 13 13 28 28 28 28 28 28 37 37 38 38 38 11 11 11 11 18 18 18 18 22 22 22 22 22 22 19 19 19 19 21 21 21 21 16 16 16 16 16 16 23 23 23 23 34 34 15 34 34 37 37 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 37 12 17 39 12 17 39 12 17 39 34 34 34 29 30 29 30 29 30 15 36 58 59 60 19 21 19 21 17 20 17 20 44 45 46 44 45 46 3 17 3 17 24 25 24 25 1 17 39 1 17 39 26 27 26 27 14 35 37 13 35 9 36 18 19 18 19 18 19 10 20 10 20 3 11 3 11 41 42 43 41 42 43 31 47 31 47 32 48 32 48 29 49 29 49 30 50 30 50 33 53 33 53 33 54 33 54 28 51 28 51 28 52 28 52 26 51 26 51 27 52 27 52 32 55 32 55 31 55 31 55 36 56 36 56 37 57 37 57 9 15 9 15 51.5182 172.28 -68.8214 -60.7271 60.0347 178.9333 164.2434 -74.9947 43.9039 165.7585 -63.3507 52.0329 155.982 -23.9154 25.9492 -153.9483 -90.028 90.0746 0.0289 -179.9866 -179.9416 -61.899 61.8093 5.2005 -160.5797 -136.0135 58.2063 -3.994 177.9433 136.1096 -41.9531 -152.619 -32.0683 87.8254 71.5426 -167.9066 -48.0129 179.9957 -4.4872 -14.8047 160.7124 -166.9536 13.0691 29.9539 -150.0233 -157.2861 84.4702 -40.4261 16.7537 -101.4901 133.6136 -6.2714 173.6653 179.6545 -0.4088 67.4821 -112.5005 0.0264 179.9875 -0.0307 179.9733 -0.0106 -96.3949 83.7773 25.5647 -154.2631 149.6468 -30.1811 -178.6745 -0.76 1.1748 179.0893 -2.1088 -178.0521 178.0227 2.0793 -31.3104 -148.8474 88.0745 150.935 33.3979 -89.6801 -179.9984 1.8219 -0.021 -178.2007 -179.9629 2.2422 0.0597 -177.7353 179.9387 -0.4047 0.0005 179.657 -179.9387 0.2154 -0.0005 -179.8464 -0.0332 -179.5717 178.222 -1.3165 -0.0441 -179.5387 177.8464 -1.6482 0.0329 179.8752 -179.6389 0.2034 -0.0329 -179.4693 179.8146 0.3782 -179.9636 0.1982 -0.0662 -179.9044 179.9637 -0.6145 0.0662 179.4881 0.049 179.9687 179.5879 -0.4924 -0.0104 -179.9301 179.4847 -0.435 179.9984 0.1119 0.0173 -179.8693 -0.0003 -179.871 179.8882 0.0174 -179.9862 -0.0026 -0.1165 179.8671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 60 1.00e+00 60 T Berny optimization. local minimum Step number 55 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00274 0.00319 0.00488 0.00645 0.00774 0.00813 0.00903 0.01324 0.01361 0.01382 0.01473 0.01555 0.01719 0.01770 0.01873 0.01949 0.02016 0.02039 0.02062 0.02075 0.02091 0.02135 0.02137 0.02152 0.02153 0.02154 0.02158 0.02161 0.02165 0.02172 0.02180 0.02206 0.02241 0.02288 0.02321 0.02339 0.02355 0.02415 0.02700 0.02908 0.03005 0.03258 0.04175 0.04461 0.05557 0.05912 0.06421 0.07289 0.07311 0.07369 0.07720 0.10093 0.10492 0.10647 0.11273 0.12642 0.13904 0.14769 0.15644 0.15736 0.15840 0.15890 0.15950 0.15960 0.15969 0.15984 0.15999 0.15999 0.16000 0.16001 0.16003 0.16008 0.16012 0.16016 0.16027 0.16053 0.16090 0.16225 0.16930 0.18106 0.19357 0.21149 0.21505 0.21876 0.21930 0.22007 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2.10547 2.10055 2.10136 2.08124 2.10896 2.08087 2.09322 2.11570 2.08560 2.08185 2.10888 2.09547 2.07883 2.10177 2.09103 2.09020 2.10488 2.08202 2.09620 2.10308 2.08231 2.09772 2.08634 2.09853 2.09832 2.15894 2.02505 2.09914 2.08016 2.07449 2.12853 2.03701 2.14514 2.10104 2.09810 2.03580 2.14929 1.84248 1.94186 1.94156 1.92200 1.92155 1.89433 1.26739 -2.75834 -0.74870 -0.81275 1.44470 -2.82883 -2.91044 -0.65298 1.35667 3.10167 -0.96059 1.13401 2.51451 -0.63609 0.38357 -2.76703 -1.79991 1.33267 -0.00187 3.13998 -3.13454 -1.04982 1.06463 -0.11147 -2.77247 -2.48484 1.13735 0.09664 -3.02765 2.42021 -0.70408 -3.07224 -1.01403 1.10069 0.94830 3.00651 -1.16196 -3.04861 0.08335 -0.41548 2.71648 -2.71746 0.43081 0.98143 -2.15348 -2.77233 1.27836 -0.83276 0.65777 -1.57473 2.59734 0.09384 -3.07328 2.93842 -0.22870 -0.02203 3.13058 -0.00621 -3.12140 0.00872 3.14110 -0.00076 -1.22207 1.89509 0.94369 -2.22233 3.08426 -0.08176 3.07407 -0.08703 -0.04541 3.07667 -0.01516 3.13678 3.10726 -0.02399 -0.64680 -2.73418 1.44956 2.51589 0.42851 -1.67094 -3.12681 0.00634 0.00816 3.14131 -3.13744 0.01634 0.01092 -3.11848 3.10608 -0.04395 -0.01019 3.12296 -3.10416 0.01991 0.01300 3.13707 -0.01976 3.13623 3.13040 0.00321 -0.01869 3.13637 3.11060 -0.01752 -0.00167 3.13723 -3.13492 0.00398 -0.00392 3.11716 -3.12787 -0.00679 -3.13964 0.00463 0.01095 -3.12797 -3.14090 0.02119 -0.00815 -3.12924 0.01212 -3.12868 3.13919 -0.00161 0.00727 -3.13511 3.13527 -0.00711 3.12657 -0.01402 -0.00440 3.13819 -0.00221 3.14158 3.13835 -0.00105 -3.13696 0.00490 0.00250 -3.13883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000074 0.000021 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.372101e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 1 2 2 2 2 3 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 35 35 36 36 38 38 38 4 5 6 16 7 8 13 28 19 37 38 11 18 22 19 21 16 23 40 34 15 34 37 17 39 18 19 20 41 42 43 24 25 44 45 46 26 27 31 47 32 48 29 49 30 50 29 30 51 52 33 53 33 54 55 35 36 56 37 57 58 59 60 1.4901 1.5 1.4882 1.8615 1.488 1.4898 1.6148 1.7968 1.2361 1.3615 1.4304 1.4099 1.3869 1.4707 1.4085 1.4207 1.4465 1.3777 1.0117 1.3695 1.3564 1.3466 1.315 1.5001 1.0947 1.369 1.4501 1.4951 1.0933 1.0904 1.0963 1.4011 1.4014 1.0892 1.0896 1.0959 1.4118 1.415 1.3944 1.0825 1.3951 1.0844 1.3929 1.0844 1.3865 1.0868 1.3954 1.4017 1.0831 1.085 1.3971 1.0858 1.3964 1.0858 1.0855 1.4351 1.3643 1.0848 1.4169 1.0849 1.0906 1.0942 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 7 7 7 8 8 13 37 11 11 18 10 10 19 16 16 23 2 15 14 1 1 1 12 12 17 16 16 18 10 10 17 3 3 11 18 18 18 41 41 42 11 11 24 10 10 10 44 44 45 12 12 26 21 21 31 21 21 32 23 23 29 23 23 30 2 2 29 26 26 28 27 27 28 24 24 33 25 25 33 31 31 32 13 13 14 34 34 36 35 35 37 9 9 15 9 9 9 58 58 59 1 1 1 1 1 1 2 2 2 2 2 2 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 38 38 38 5 6 16 6 16 16 8 13 28 13 28 28 38 18 22 22 19 21 21 23 40 40 34 34 37 12 17 39 17 39 39 18 19 19 17 20 20 11 17 17 41 42 43 42 43 43 24 25 25 44 45 46 45 46 46 26 27 27 31 47 47 32 48 48 29 49 49 30 50 50 29 30 30 28 51 51 28 52 52 33 53 53 33 54 54 32 55 55 14 35 35 36 56 56 37 57 57 15 36 36 58 59 60 59 60 60 113.1213 113.8071 105.2811 113.9565 103.9928 105.424 114.6775 105.2781 105.1805 115.0377 106.4663 109.7552 116.933 106.769 114.8512 120.2353 109.2337 119.6462 124.3803 124.6248 115.0662 118.2846 122.149 120.1292 120.5555 106.2697 113.8664 103.3664 116.3068 109.7248 106.5293 131.6583 120.494 107.8361 110.3561 119.8834 129.7514 124.64 129.9331 105.4241 111.0365 109.412 111.1469 108.3898 107.8925 108.8906 118.7656 121.0568 120.1766 108.4359 109.2092 111.4367 108.3919 109.7566 109.55 122.5674 119.1442 118.2728 119.5467 119.4875 120.964 119.6264 119.7354 120.6345 120.3529 120.3989 119.2464 120.8346 119.2249 119.9329 121.2209 119.4958 119.2813 120.8299 120.0616 119.1083 120.4225 119.8073 119.7598 120.6007 119.2908 120.1033 120.4975 119.3073 120.1907 119.5382 120.237 120.2248 123.6983 116.0269 120.2717 119.1846 118.8594 121.956 116.712 122.9073 120.3807 120.2123 116.6426 123.1451 105.5666 111.2604 111.2432 110.1224 110.0969 108.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 7 8 28 7 7 8 8 13 13 38 38 37 37 37 18 18 22 22 11 11 22 22 11 11 11 18 18 18 10 10 21 21 10 10 19 19 23 23 23 40 40 40 16 16 40 40 2 2 34 15 15 14 14 1 1 12 12 39 39 16 16 19 19 16 16 18 18 10 10 10 17 17 17 11 11 25 25 11 11 24 24 12 12 27 27 12 12 26 26 21 21 47 47 21 21 48 48 23 23 49 49 23 23 50 50 2 2 30 30 2 2 29 29 24 24 53 53 25 25 54 54 13 13 14 14 34 34 56 56 35 35 57 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 16 16 16 16 16 16 16 16 16 13 13 13 28 28 28 28 28 28 37 37 38 38 38 11 11 11 11 18 18 18 18 22 22 22 22 22 22 19 19 19 19 21 21 21 21 16 16 16 16 16 16 23 23 23 23 34 34 15 34 34 37 37 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 12 17 39 12 17 39 12 17 39 34 34 34 29 30 29 30 29 30 15 36 58 59 60 19 21 19 21 17 20 17 20 44 45 46 44 45 46 3 17 3 17 24 25 24 25 1 17 39 1 17 39 26 27 26 27 14 35 37 13 35 9 36 18 19 18 19 18 19 10 20 10 20 3 11 3 11 41 42 43 41 42 43 31 47 31 47 32 48 32 48 29 49 29 49 30 50 30 50 33 53 33 53 33 54 33 54 28 51 28 51 28 52 28 52 26 51 26 51 27 52 27 52 32 55 32 55 31 55 31 55 36 56 36 56 37 57 37 57 9 15 9 72.616 -158.0414 -42.8971 -46.5673 82.7754 -162.0804 -166.7558 -37.4131 77.7311 177.7124 -55.0378 64.9736 144.0702 -36.446 21.9765 -158.5397 -103.1276 76.3562 -0.1073 179.9073 -179.5957 -60.1501 60.9986 -6.387 -158.8509 -142.3709 65.1652 5.537 -173.4718 138.6677 -40.3411 -176.026 -58.0995 63.0649 54.3341 172.2605 -66.5751 -174.6722 4.7755 -23.8051 155.6427 -155.6992 24.6834 56.2317 -123.3857 -158.8436 73.2436 -47.7145 37.6878 -90.225 148.8169 5.3774 -176.0855 168.3584 -13.1044 -1.2622 179.3691 -0.3556 -178.8432 0.4999 179.9717 -0.0438 -70.0196 108.5808 54.0694 -127.3302 176.7149 -4.6846 176.1315 -4.9864 -2.6017 176.2805 -0.8685 179.724 178.0331 -1.3744 -37.0592 -156.657 83.0534 144.1495 24.5517 -95.7378 -179.1532 0.363 0.4677 179.9838 -179.7623 0.9361 0.6257 -178.676 177.9651 -2.5184 -0.5841 178.9323 -177.8554 1.1408 0.7448 179.7409 -1.1324 179.693 179.3588 0.1842 -1.0711 179.7008 178.2241 -1.0039 -0.0956 179.75 -179.6176 0.228 -0.2244 178.6003 -179.2135 -0.3888 -179.8879 0.2651 0.6273 -179.2197 -179.9606 1.2142 -0.4668 -179.292 0.6945 -179.2599 179.8624 -0.092 0.4168 -179.6288 179.638 -0.4076 179.1394 -0.8031 -0.2524 179.805 -0.1267 179.9992 179.8141 -0.0601 -179.7344 0.2806 0.1432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536.4120999999998 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1.58314 1.59741 1.61287 1.62932 1.64207 1.66521 1.67636 1.69029 1.69610 1.70807 1.72029 1.73547 1.74183 1.74383 1.75744 1.76217 1.76466 1.77318 1.78945 1.79064 1.79406 1.79825 1.80727 1.81119 1.81711 1.81930 1.82316 1.82994 1.83138 1.83837 1.84503 1.84911 1.85204 1.85693 1.85729 1.86237 1.86339 1.86696 1.86942 1.87355 1.88278 1.88702 1.89225 1.89468 1.89944 1.90694 1.91154 1.91420 1.91704 1.91789 1.92162 1.92659 1.93199 1.93525 1.94853 1.95193 1.95464 1.96090 1.96578 1.96765 1.97116 1.97558 1.98045 1.98304 1.99226 1.99280 2.00281 2.00797 2.01504 2.02022 2.02418 2.02627 2.03072 2.03344 2.03944 2.04210 2.05379 2.05811 2.05938 2.06233 2.06739 2.07664 2.08258 2.09465 2.09599 2.10391 2.11147 2.11478 2.13474 2.13960 2.14726 2.15215 2.15514 2.15778 2.16473 2.17126 2.17622 2.18013 2.18498 2.20553 2.21679 2.23196 2.24795 2.25839 2.27530 2.28427 2.28632 2.29938 2.30208 2.31311 2.31764 2.32717 2.33015 2.33687 2.34313 2.35129 2.35844 2.37059 2.37326 2.37787 2.38058 2.38434 2.40833 2.41256 2.41445 2.41560 2.42637 2.43567 2.44069 2.44617 2.45445 2.46278 2.47029 2.47324 2.47912 2.48122 2.49297 2.49611 2.49833 2.50135 2.51524 2.52040 2.52784 2.53209 2.54492 2.54689 2.56129 2.57653 2.57967 2.58303 2.59177 2.60016 2.60305 2.60397 2.61123 2.61177 2.61933 2.62737 2.63025 2.63981 2.64552 2.66500 2.67653 2.67979 2.68281 2.68675 2.69683 2.70713 2.71164 2.72618 2.73289 2.73535 2.74147 2.74394 2.75158 2.75227 2.76845 2.77262 2.78846 2.80001 2.80178 2.82285 2.82709 2.83994 2.84191 2.84983 2.85196 2.86141 2.86943 2.88372 2.88980 2.90073 2.92873 2.95492 2.97620 2.97820 2.99989 3.02748 3.03405 3.04670 3.05838 3.06111 3.06414 3.07962 3.11252 3.11655 3.17266 3.19594 3.20081 3.20521 3.20720 3.24014 3.25168 3.25182 3.25318 3.26456 3.28737 3.29094 3.30148 3.34612 3.35875 3.39367 3.40971 3.41821 3.42179 3.43200 3.44329 3.44660 3.46543 3.49482 3.51646 3.52181 3.55645 3.75282 3.79225 3.83918 3.85501 3.87075 3.89118 3.92201 4.00946 4.03542 4.04168 4.09088 4.09919 4.12309 4.13083 4.14807 4.15756 4.15942 4.16567 4.17226 4.18949 4.20073 4.20793 4.26173 4.27045 4.31328 4.33187 4.37634 4.42686 4.44263 4.44639 4.45023 4.46517 4.46577 4.49635 4.50205 4.56790 4.70123 4.76291 4.78390 4.82623 4.87328 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 S S O O O O O O O N N N 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 C H H H H H H H H H H H H H H H H H H H H H H 1.098090 1.097519 -0.614836 -0.629735 -0.649618 -0.625118 -0.633840 -0.634779 -0.531323 -0.343786 -0.418118 -0.599366 -0.710035 -0.419345 -0.407051 -0.246186 -0.008648 0.319770 0.584622 -0.400212 0.241174 -0.183824 0.334718 -0.093987 -0.100400 -0.143790 -0.144936 -0.186455 -0.097756 -0.109927 -0.115173 -0.113855 -0.093946 0.454934 -0.092975 -0.105728 0.534607 -0.071759 0.151919 0.276279 0.141195 0.155797 0.150028 0.151979 0.143976 0.141751 0.112805 0.118184 0.099395 0.098218 0.107699 0.108421 0.108042 0.108694 0.103946 0.105556 0.115167 0.122372 0.119994 0.119657 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.3098 -24.2917 13.7220 31.8241 -408.8274 -346.7352 -246.6055 61.6025 29.9774 3.9170 -74.7714 -12.6792 87.4505 61.6025 29.9774 3.9170 -795.5755 -696.1782 100.4341 184.2950 -369.9241 266.8641 -94.2786 -81.5645 4.4756 5.9046 -23386.6139 -13937.2901 -2367.9444 1214.0675 1415.9626 2377.2457 -125.0365 527.5952 -196.0593 -5801.7029 -3874.4459 -2327.6735 2.5116 368.9638 417.0583 0 -2541.3160458 6.625E-9 2.798E-6 -55.5906851,-9.4266531,65.0173382,45.7999521,22.2874321,2.9122196 C01 [X(C23H22N6O7S2)] -5.7344927 -8.8894994 5.2675112 -0.000003031 -0.000001371 0.000005737 -0.000001249 0.000004945 -0.000001906 -0.000001746 0.000000609 0.000002256 -0.000004173 -0.000000195 0.000006712 -0.000002481 -0.000002685 0.000006081 -0.000002859 -0.000002084 0.000006188 -0.000001880 0.000005294 -0.000001255 -0.000001666 0.000006169 -0.000002226 0.000003307 0.000001306 -0.000006286 0.000000596 -0.000003036 0.000001670 0.000000087 -0.000001746 0.000001393 -0.000002099 -0.000000185 0.000003506 0.000000076 0.000004138 -0.000003181 0.000000546 0.000003247 -0.000003609 0.000001584 0.000002790 -0.000004437 -0.000002250 -0.000000443 0.000003794 -0.000001127 -0.000001283 0.000002785 -0.000000312 -0.000002667 0.000002497 -0.000001078 -0.000000491 0.000002103 0.000000161 -0.000003825 0.000002775 0.000000239 -0.000001906 0.000000925 0.000001635 -0.000003655 0.000000258 -0.000001874 0.000001029 0.000002084 0.000000175 -0.000000531 0.000000166 0.000000758 -0.000003354 0.000001383 -0.000001840 0.000002130 0.000001251 -0.000001751 0.000001140 0.000001890 -0.000001554 0.000003362 -0.000000274 -0.000001606 0.000003241 0.000000032 -0.000001551 0.000002296 0.000000636 0.000000440 -0.000000673 -0.000000202 0.000001122 -0.000003490 0.000000989 0.000000968 -0.000002141 0.000000199 0.000000725 0.000003258 -0.000003947 0.000001953 0.000002814 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;10;11;12;13;14;15;3;4;5;6;7;8;9;1;2;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4216,4.4031,.2807;5.038,.52,-1.1971;-2.5769,.7502,-1.8554;-1.9158,5.4436,-.6584;-2.1286,4.7147,1.7184;-3.8305,3.9972,.0254;6.066,1.5816,-1.0228;4.8573,.0535,-2.6004;2.5465,-5.1572,.692;-3.0044,-.1033,1.4949;-3.0843,-.404,.1198;-.0828,3.1539,.4693;5.4341,-.6338,-.1391;3.5412,-2.0068,-.6559;2.8372,-3.1422,-.4216;-1.3987,2.8876,-.0689;-2.0465,1.6053,.3626;-2.3013,1.0872,1.604;-2.5602,.6727,-.6219;-1.9178,1.605,2.9531;-4.0959,-1.2843,-.3494;-2.6665,-1.2447,2.3586;1.0683,2.5045,.0801;-3.8849,-1.975,-1.5501;-5.2896,-1.4594,.3636;1.0937,1.5727,-.9803;2.2832,2.7986,.7432;3.486,1.2834,-.7104;2.2919,.9743,-1.3628;3.4701,2.1987,.351;-4.8744,-2.8296,-2.0348;-6.2608,-2.3353,-.122;-6.0611,-3.0199,-1.3226;4.6791,-1.7649,.0224;5.16,-2.7104,.989;4.4478,-3.852,1.2144;3.259,-4.0201,.4619;1.3441,-5.3322,-.0628;-1.3521,2.8605,-1.1623;-.072,3.6677,1.3407;-2.7033,1.4069,3.6873;-1.7632,2.683,2.8971;-.9956,1.1323,3.3107;-2.7022,-.9143,3.3958;-3.4095,-2.0299,2.2221;-1.6699,-1.6391,2.1295;-2.9589,-1.8312,-2.0919;-5.4545,-.905,1.2808;.1798,1.3089,-1.501;2.2822,3.5168,1.5589;2.3053,.257,-2.1743;4.3959,2.4535,.8564;-4.7085,-3.359,-2.9682;-7.1817,-2.4708,.4371;-6.8224,-3.6958,-1.6994;6.0809,-2.4939,1.5199;4.7554,-4.6069,1.9304;.9262,-6.2835,.2689;.6341,-4.522,.1285;1.5515,-5.3667,-1.1366; Gaussian 16 GINC-GECKO STUDENT 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 0 536.4120999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;10;11;12;13;14;15;3;4;5;6;7;8;9;1;2;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60/rA:60nS0S0O0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4216,4.4031,.2807;5.038,.52,-1.1971;-2.5769,.7502,-1.8554;-1.9158,5.4436,-.6584;-2.1286,4.7147,1.7184;-3.8305,3.9972,.0254;6.066,1.5816,-1.0228;4.8573,.0535,-2.6004;2.5465,-5.1572,.692;-3.0044,-.1033,1.4949;-3.0843,-.404,.1198;-.0828,3.1539,.4693;5.4341,-.6338,-.1391;3.5412,-2.0068,-.6559;2.8372,-3.1422,-.4216;-1.3987,2.8876,-.0689;-2.0465,1.6053,.3626;-2.3013,1.0872,1.604;-2.5602,.6727,-.6219;-1.9178,1.605,2.9531;-4.0959,-1.2843,-.3494;-2.6665,-1.2447,2.3586;1.0683,2.5045,.0801;-3.8849,-1.975,-1.5501;-5.2896,-1.4594,.3636;1.0937,1.5727,-.9803;2.2832,2.7986,.7432;3.486,1.2834,-.7104;2.2919,.9743,-1.3628;3.4701,2.1987,.351;-4.8744,-2.8296,-2.0348;-6.2608,-2.3353,-.122;-6.0611,-3.0199,-1.3226;4.6791,-1.7649,.0224;5.16,-2.7104,.989;4.4478,-3.852,1.2144;3.259,-4.0201,.4619;1.3441,-5.3322,-.0628;-1.3521,2.8605,-1.1623;-.072,3.6677,1.3407;-2.7033,1.4069,3.6873;-1.7632,2.683,2.8971;-.9956,1.1323,3.3107;-2.7022,-.9143,3.3958;-3.4095,-2.0299,2.2221;-1.6699,-1.6391,2.1295;-2.9589,-1.8312,-2.0919;-5.4545,-.905,1.2808;.1798,1.3089,-1.501;2.2822,3.5168,1.5589;2.3053,.257,-2.1743;4.3959,2.4535,.8564;-4.7085,-3.359,-2.9682;-7.1817,-2.4708,.4371;-6.8224,-3.6958,-1.6994;6.0809,-2.4939,1.5199;4.7554,-4.6069,1.9304;.9262,-6.2835,.2689;.6341,-4.522,.1285;1.5515,-5.3667,-1.1366; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -2 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 1 1 2 2 2 2 3 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 35 35 36 36 38 38 38 4 5 6 16 7 8 13 28 19 37 38 11 18 22 19 21 16 23 40 34 15 34 37 17 39 18 19 20 41 42 43 24 25 44 45 46 26 27 31 47 32 48 29 49 30 50 29 30 51 52 33 53 33 54 55 35 36 56 37 57 58 59 60 1.4901 1.5 1.4882 1.8615 1.488 1.4898 1.6148 1.7968 1.2361 1.3615 1.4304 1.4099 1.3869 1.4707 1.4085 1.4207 1.4465 1.3777 1.0117 1.3695 1.3564 1.3466 1.315 1.5001 1.0947 1.369 1.4501 1.4951 1.0933 1.0904 1.0963 1.4011 1.4014 1.0892 1.0896 1.0959 1.4118 1.415 1.3944 1.0825 1.3951 1.0844 1.3929 1.0844 1.3865 1.0868 1.3954 1.4017 1.0831 1.085 1.3971 1.0858 1.3964 1.0858 1.0855 1.4351 1.3643 1.0848 1.4169 1.0849 1.0906 1.0942 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 7 7 7 8 8 13 37 11 11 18 10 10 19 16 16 23 2 15 14 1 1 1 12 12 17 16 16 18 10 10 17 3 3 11 18 18 18 41 41 42 11 11 24 10 10 10 44 44 45 12 12 26 21 21 31 21 21 32 23 23 29 23 23 30 2 2 29 26 26 28 27 27 28 24 24 33 25 25 33 31 31 32 13 13 14 34 34 36 35 35 37 9 9 15 9 9 9 58 58 59 1 1 1 1 1 1 2 2 2 2 2 2 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 38 38 38 5 6 16 6 16 16 8 13 28 13 28 28 38 18 22 22 19 21 21 23 40 40 34 34 37 12 17 39 17 39 39 18 19 19 17 20 20 11 17 17 41 42 43 42 43 43 24 25 25 44 45 46 45 46 46 26 27 27 31 47 47 32 48 48 29 49 49 30 50 50 29 30 30 28 51 51 28 52 52 33 53 53 33 54 54 32 55 55 14 35 35 36 56 56 37 57 57 15 36 36 58 59 60 59 60 60 113.1213 113.8071 105.2811 113.9565 103.9928 105.424 114.6775 105.2781 105.1805 115.0377 106.4663 109.7552 116.933 106.769 114.8512 120.2353 109.2337 119.6462 124.3803 124.6248 115.0662 118.2846 122.149 120.1292 120.5555 106.2697 113.8664 103.3664 116.3068 109.7248 106.5293 131.6583 120.494 107.8361 110.3561 119.8834 129.7514 124.64 129.9331 105.4241 111.0365 109.412 111.1469 108.3898 107.8925 108.8906 118.7656 121.0568 120.1766 108.4359 109.2092 111.4367 108.3919 109.7566 109.55 122.5674 119.1442 118.2728 119.5467 119.4875 120.964 119.6264 119.7354 120.6345 120.3529 120.3989 119.2464 120.8346 119.2249 119.9329 121.2209 119.4958 119.2813 120.8299 120.0616 119.1083 120.4225 119.8073 119.7598 120.6007 119.2908 120.1033 120.4975 119.3073 120.1907 119.5382 120.237 120.2248 123.6983 116.0269 120.2717 119.1846 118.8594 121.956 116.712 122.9073 120.3807 120.2123 116.6426 123.1451 105.5666 111.2604 111.2432 110.1224 110.0969 108.5371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 5 6 6 6 7 8 28 7 7 8 8 13 13 38 38 37 37 37 18 18 22 22 11 11 22 22 11 11 11 18 18 18 10 10 21 21 10 10 19 19 23 23 23 40 40 40 16 16 40 40 2 2 34 15 15 14 14 1 1 12 12 39 39 16 16 19 19 16 16 18 18 10 10 10 17 17 17 11 11 25 25 11 11 24 24 12 12 27 27 12 12 26 26 21 21 47 47 21 21 48 48 23 23 49 49 23 23 50 50 2 2 30 30 2 2 29 29 24 24 53 53 25 25 54 54 13 13 14 14 34 34 56 56 35 35 57 57 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 36 16 16 16 16 16 16 16 16 16 13 13 13 28 28 28 28 28 28 37 37 38 38 38 11 11 11 11 18 18 18 18 22 22 22 22 22 22 19 19 19 19 21 21 21 21 16 16 16 16 16 16 23 23 23 23 34 34 15 34 34 37 37 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 37 12 17 39 12 17 39 12 17 39 34 34 34 29 30 29 30 29 30 15 36 58 59 60 19 21 19 21 17 20 17 20 44 45 46 44 45 46 3 17 3 17 24 25 24 25 1 17 39 1 17 39 26 27 26 27 14 35 37 13 35 9 36 18 19 18 19 18 19 10 20 10 20 3 11 3 11 41 42 43 41 42 43 31 47 31 47 32 48 32 48 29 49 29 49 30 50 30 50 33 53 33 53 33 54 33 54 28 51 28 51 28 52 28 52 26 51 26 51 27 52 27 52 32 55 32 55 31 55 31 55 36 56 36 56 37 57 37 57 9 15 9 15 72.616 -158.0414 -42.8971 -46.5673 82.7754 -162.0804 -166.7558 -37.4131 77.7311 177.7124 -55.0378 64.9736 144.0702 -36.446 21.9765 -158.5397 -103.1276 76.3562 -0.1073 179.9073 -179.5957 -60.1501 60.9986 -6.387 -158.8509 -142.3709 65.1652 5.537 -173.4718 138.6677 -40.3411 -176.026 -58.0995 63.0649 54.3341 172.2605 -66.5751 -174.6722 4.7755 -23.8051 155.6427 -155.6992 24.6834 56.2317 -123.3857 -158.8436 73.2436 -47.7145 37.6878 -90.225 148.8169 5.3774 -176.0855 168.3584 -13.1044 -1.2622 179.3691 -0.3556 -178.8432 0.4999 179.9717 -0.0438 -70.0196 108.5808 54.0694 -127.3302 176.7149 -4.6846 176.1315 -4.9864 -2.6017 176.2805 -0.8685 179.724 178.0331 -1.3744 -37.0592 -156.657 83.0534 144.1495 24.5517 -95.7378 -179.1532 0.363 0.4677 179.9838 -179.7623 0.9361 0.6257 -178.676 177.9651 -2.5184 -0.5841 178.9323 -177.8554 1.1408 0.7448 179.7409 -1.1324 179.693 179.3588 0.1842 -1.0711 179.7008 178.2241 -1.0039 -0.0956 179.75 -179.6176 0.228 -0.2244 178.6003 -179.2135 -0.3888 -179.8879 0.2651 0.6273 -179.2197 -179.9606 1.2142 -0.4668 -179.292 0.6945 -179.2599 179.8624 -0.092 0.4168 -179.6288 179.638 -0.4076 179.1394 -0.8031 -0.2524 179.805 -0.1267 179.9992 179.8141 -0.0601 -179.7344 0.2806 0.1432 -179.8418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00199 0.00273 0.00419 0.00439 0.00541 0.00565 0.00620 0.00676 0.00706 0.00733 0.01002 0.01095 0.01269 0.01304 0.01363 0.01556 0.01703 0.01738 0.01744 0.01791 0.01799 0.01903 0.01917 0.02044 0.02070 0.02190 0.02302 0.02325 0.02412 0.02449 0.02478 0.02678 0.02698 0.02824 0.02843 0.02856 0.02866 0.03020 0.03084 0.03169 0.03732 0.03888 0.04577 0.04629 0.05026 0.05400 0.05613 0.05777 0.05903 0.06156 0.06199 0.08352 0.08659 0.10246 0.10772 0.11135 0.11242 0.11317 0.11367 0.11534 0.11785 0.12018 0.12340 0.12416 0.12634 0.12712 0.12889 0.12954 0.13100 0.13218 0.13696 0.13917 0.14333 0.14781 0.15060 0.15994 0.16323 0.16650 0.16920 0.17060 0.17359 0.17449 0.17877 0.18146 0.18283 0.18348 0.18416 0.18531 0.18885 0.19131 0.19303 0.19619 0.19895 0.20053 0.20273 0.20306 0.21003 0.22313 0.22601 0.23100 0.23194 0.23577 0.23768 0.24953 0.25240 0.25438 0.26111 0.26433 0.26784 0.27579 0.28734 0.29482 0.30604 0.30769 0.31725 0.32733 0.32835 0.32992 0.33247 0.33350 0.33622 0.33647 0.33790 0.34429 0.34497 0.34695 0.34932 0.35205 0.35239 0.35710 0.35778 0.35954 0.35997 0.36222 0.36252 0.36327 0.36422 0.36427 0.36501 0.36636 0.36992 0.37060 0.37424 0.37585 0.37803 0.38372 0.38583 0.41032 0.41792 0.41950 0.42097 0.44484 0.44847 0.46136 0.46379 0.46826 0.46979 0.47145 0.47732 0.47816 0.48819 0.49442 0.51047 0.51350 0.51451 0.51520 0.51940 0.53173 0.53869 0.54659 0.55740 0.57584 0.75642 Angle between quadratic step and forces= 79.34 degrees. 1 2 0.00000603 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 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 2.81583 2.83450 2.81233 3.51780 2.81191 2.81532 3.05147 3.39550 2.33596 2.57286 2.70310 2.66429 2.62096 2.77922 2.66169 2.68475 2.73342 2.60356 1.91177 2.58804 2.56330 2.54461 2.48495 2.83479 2.06873 2.58705 2.74032 2.82542 2.06600 2.06058 2.07164 2.64775 2.64822 2.05831 2.05909 2.07102 2.66796 2.67394 2.63500 2.04564 2.63638 2.04918 2.63220 2.04931 2.62006 2.05378 2.63687 2.64876 2.04669 2.05044 2.64008 2.05195 2.63875 2.05190 2.05130 2.71201 2.57813 2.04999 2.67761 2.05017 2.06099 2.06766 2.06767 1.97434 1.98631 1.83750 1.98892 1.81502 1.84000 2.00150 1.83745 1.83575 2.00779 1.85819 1.91559 2.04087 1.86347 2.00453 2.09850 1.90649 2.08822 2.17085 2.17511 2.00828 2.06446 2.13190 2.09665 2.10409 1.85476 1.98734 1.80408 2.02994 1.91506 1.85929 2.29787 2.10302 1.88210 1.92608 2.09236 2.26459 2.17538 2.26776 1.84000 1.93795 1.90960 1.93988 1.89176 1.88308 1.90050 2.07285 2.11284 2.09748 1.89256 1.90606 1.94494 1.89180 1.91561 1.91201 2.13920 2.07946 2.06425 2.08648 2.08545 2.11122 2.08787 2.08978 2.10547 2.10055 2.10136 2.08124 2.10896 2.08087 2.09322 2.11570 2.08560 2.08185 2.10888 2.09547 2.07883 2.10177 2.09103 2.09020 2.10488 2.08202 2.09620 2.10308 2.08231 2.09772 2.08633 2.09853 2.09832 2.15894 2.02505 2.09914 2.08016 2.07449 2.12853 2.03701 2.14514 2.10104 2.09810 2.03580 2.14929 1.84248 1.94186 1.94156 1.92200 1.92155 1.89433 1.26739 -2.75834 -0.74870 -0.81275 1.44470 -2.82884 -2.91044 -0.65298 1.35666 3.10167 -0.96059 1.13400 2.51450 -0.63610 0.38356 -2.76704 -1.79992 1.33267 -0.00187 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3.13819 -0.00221 3.14158 3.13835 -0.00105 -3.13696 0.00490 0.00250 -3.13883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000028 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.594582e-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 1 1 2 2 2 2 3 9 9 10 10 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 35 35 36 36 38 38 38 4 5 6 16 7 8 13 28 19 37 38 11 18 22 19 21 16 23 40 34 15 34 37 17 39 18 19 20 41 42 43 24 25 44 45 46 26 27 31 47 32 48 29 49 30 50 29 30 51 52 33 53 33 54 55 35 36 56 37 57 58 59 60 1.4901 1.5 1.4882 1.8615 1.488 1.4898 1.6148 1.7968 1.2361 1.3615 1.4304 1.4099 1.3869 1.4707 1.4085 1.4207 1.4465 1.3777 1.0117 1.3695 1.3564 1.3466 1.315 1.5001 1.0947 1.369 1.4501 1.4951 1.0933 1.0904 1.0963 1.4011 1.4014 1.0892 1.0896 1.0959 1.4118 1.415 1.3944 1.0825 1.3951 1.0844 1.3929 1.0844 1.3865 1.0868 1.3954 1.4017 1.0831 1.085 1.3971 1.0858 1.3964 1.0858 1.0855 1.4351 1.3643 1.0848 1.4169 1.0849 1.0906 1.0942 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 7 7 7 8 8 13 37 11 11 18 10 10 19 16 16 23 2 15 14 1 1 1 12 12 17 16 16 18 10 10 17 3 3 11 18 18 18 41 41 42 11 11 24 10 10 10 44 44 45 12 12 26 21 21 31 21 21 32 23 23 29 23 23 30 2 2 29 26 26 28 27 27 28 24 24 33 25 25 33 31 31 32 13 13 14 34 34 36 35 35 37 9 9 15 9 9 9 58 58 59 1 1 1 1 1 1 2 2 2 2 2 2 9 10 10 10 11 11 11 12 12 12 13 14 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 38 38 38 5 6 16 6 16 16 8 13 28 13 28 28 38 18 22 22 19 21 21 23 40 40 34 34 37 12 17 39 17 39 39 18 19 19 17 20 20 11 17 17 41 42 43 42 43 43 24 25 25 44 45 46 45 46 46 26 27 27 31 47 47 32 48 48 29 49 49 30 50 50 29 30 30 28 51 51 28 52 52 33 53 53 33 54 54 32 55 55 14 35 35 36 56 56 37 57 57 15 36 36 58 59 60 59 60 60 113.1213 113.8071 105.2811 113.9565 103.9928 105.424 114.6775 105.2781 105.1805 115.0377 106.4663 109.7552 116.933 106.769 114.8512 120.2353 109.2337 119.6462 124.3803 124.6248 115.0662 118.2846 122.149 120.1292 120.5555 106.2697 113.8664 103.3664 116.3068 109.7248 106.5293 131.6583 120.494 107.8361 110.3561 119.8834 129.7514 124.64 129.9331 105.4241 111.0365 109.412 111.1469 108.3898 107.8925 108.8906 118.7656 121.0568 120.1766 108.4359 109.2092 111.4367 108.3919 109.7566 109.55 122.5674 119.1442 118.2728 119.5467 119.4875 120.964 119.6264 119.7354 120.6345 120.3529 120.3989 119.2464 120.8346 119.2249 119.9329 121.2209 119.4958 119.2813 120.8299 120.0616 119.1083 120.4225 119.8073 119.7598 120.6007 119.2908 120.1033 120.4975 119.3073 120.1907 119.5382 120.237 120.2248 123.6983 116.0269 120.2717 119.1846 118.8594 121.956 116.712 122.9073 120.3807 120.2123 116.6426 123.1451 105.5666 111.2604 111.2432 110.1224 110.0969 108.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 7 8 28 7 7 8 8 13 13 38 38 37 37 37 18 18 22 22 11 11 22 22 11 11 11 18 18 18 10 10 21 21 10 10 19 19 23 23 23 40 40 40 16 16 40 40 2 2 34 15 15 14 14 1 1 12 12 39 39 16 16 19 19 16 16 18 18 10 10 10 17 17 17 11 11 25 25 11 11 24 24 12 12 27 27 12 12 26 26 21 21 47 47 21 21 48 48 23 23 49 49 23 23 50 50 2 2 30 30 2 2 29 29 24 24 53 53 25 25 54 54 13 13 14 14 34 34 56 56 35 35 57 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 16 16 16 16 16 16 16 16 16 13 13 13 28 28 28 28 28 28 37 37 38 38 38 11 11 11 11 18 18 18 18 22 22 22 22 22 22 19 19 19 19 21 21 21 21 16 16 16 16 16 16 23 23 23 23 34 34 15 34 34 37 37 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 33 33 33 33 33 33 33 33 35 35 35 35 36 36 36 36 37 37 37 12 17 39 12 17 39 12 17 39 34 34 34 29 30 29 30 29 30 15 36 58 59 60 19 21 19 21 17 20 17 20 44 45 46 44 45 46 3 17 3 17 24 25 24 25 1 17 39 1 17 39 26 27 26 27 14 35 37 13 35 9 36 18 19 18 19 18 19 10 20 10 20 3 11 3 11 41 42 43 41 42 43 31 47 31 47 32 48 32 48 29 49 29 49 30 50 30 50 33 53 33 53 33 54 33 54 28 51 28 51 28 52 28 52 26 51 26 51 27 52 27 52 32 55 32 55 31 55 31 55 36 56 36 56 37 57 37 57 9 15 9 72.616 -158.0414 -42.8971 -46.5673 82.7754 -162.0804 -166.7558 -37.4131 77.7311 177.7124 -55.0378 64.9736 144.0702 -36.446 21.9765 -158.5397 -103.1276 76.3562 -0.1073 179.9073 -179.5957 -60.1501 60.9986 -6.387 -158.8509 -142.3709 65.1652 5.537 -173.4718 138.6677 -40.3411 -176.026 -58.0995 63.0649 54.3341 172.2605 -66.5751 -174.6722 4.7755 -23.8051 155.6427 -155.6992 24.6834 56.2317 -123.3857 -158.8436 73.2436 -47.7145 37.6878 -90.225 148.8169 5.3774 -176.0855 168.3584 -13.1044 -1.2622 179.3691 -0.3556 -178.8432 0.4999 179.9717 -0.0438 -70.0196 108.5808 54.0694 -127.3302 176.7149 -4.6846 176.1315 -4.9864 -2.6017 176.2805 -0.8685 179.724 178.0331 -1.3744 -37.0592 -156.657 83.0534 144.1495 24.5517 -95.7378 -179.1532 0.363 0.4677 179.9838 -179.7623 0.9361 0.6257 -178.676 177.9651 -2.5184 -0.5841 178.9323 -177.8554 1.1408 0.7448 179.7409 -1.1324 179.693 179.3588 0.1842 -1.0711 179.7008 178.2241 -1.0039 -0.0956 179.75 -179.6176 0.228 -0.2244 178.6003 -179.2135 -0.3888 -179.8879 0.2651 0.6273 -179.2197 -179.9606 1.2142 -0.4668 -179.292 0.6945 -179.2599 179.8624 -0.092 0.4168 -179.6288 179.638 -0.4076 179.1394 -0.8031 -0.2524 179.805 -0.1267 179.9992 179.8141 -0.0601 -179.7344 0.2806 0.1432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 60 60 60 1.00e+00 60 T 0.1018850 0.0593694 0.0425212 1 -2541.31604584 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 7.91D-14 1.00D-09 XBig12= 4.14D+02 6.42D+00. AX will form 96 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 7.91D-14 1.00D-09 XBig12= 8.66D+01 1.57D+00. 180 vectors produced by pass 2 Test12= 7.91D-14 1.00D-09 XBig12= 7.45D-01 6.72D-02. 180 vectors produced by pass 3 Test12= 7.91D-14 1.00D-09 XBig12= 3.65D-03 5.34D-03. 180 vectors produced by pass 4 Test12= 7.91D-14 1.00D-09 XBig12= 7.93D-06 2.05D-04. 152 vectors produced by pass 5 Test12= 7.91D-14 1.00D-09 XBig12= 1.13D-08 6.25D-06. 40 vectors produced by pass 6 Test12= 7.91D-14 1.00D-09 XBig12= 1.27D-11 2.46D-07. 4 vectors produced by pass 7 Test12= 7.91D-14 1.00D-09 XBig12= 1.57D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1096 with 183 vectors. Isotropic polarizability for W= 0.000000 459.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT49849.500S Mon Dec 1 23:12:42 2025 -19.10247 -19.10146 -19.09969 -19.09960 -14.40894 -14.40367 -14.34723 -14.34197 -14.33126 -14.28627 -10.28315 -10.26348 -10.24643 -10.24043 -10.24022 -10.23912 -10.23313 -10.22867 -10.22541 -10.20000 -10.19601 -10.19591 -10.19501 -10.19435 -10.19344 -10.19208 -10.19148 -10.19116 -10.19075 -10.18923 -10.18710 -10.18348 -10.18061 -8.09869 -8.09641 -6.06338 -6.06323 -6.06258 -6.06131 -6.06039 -6.06013 -1.08156 -1.06662 -1.06392 -1.06286 -1.00560 -0.98103 -0.94962 -0.94926 -0.94608 -0.93759 -0.88876 -0.87917 -0.84472 -0.84106 -0.81450 -0.80162 -0.77689 -0.75884 -0.75538 -0.74990 -0.74306 -0.72104 -0.70660 -0.69978 -0.67844 -0.65814 -0.62449 -0.61857 -0.61731 -0.61039 -0.60250 -0.58836 -0.56649 -0.56445 -0.55437 -0.53340 -0.52709 -0.52287 -0.51566 -0.50617 -0.50008 -0.49334 -0.48238 -0.47705 -0.46390 -0.45965 -0.45762 -0.45113 -0.44893 -0.43870 -0.43863 -0.43680 -0.43326 -0.43162 -0.42390 -0.42369 -0.42032 -0.41736 -0.41559 -0.41440 -0.41154 -0.40901 -0.40577 -0.40412 -0.39904 -0.39610 -0.38821 -0.38575 -0.37309 -0.36965 -0.36160 -0.34982 -0.34860 -0.34416 -0.33897 -0.33510 -0.33081 -0.31420 -0.31076 -0.30775 -0.29938 -0.29770 -0.29450 -0.29105 -0.27553 -0.27472 -0.27108 -0.27052 -0.26727 -0.26349 -0.26077 -0.25174 -0.25088 -0.24259 -0.23515 -0.23157 -0.21558 -0.21103 -0.19863 -0.18381 -0.02851 -0.02578 -0.00688 -0.00018 0.00203 0.00509 0.02449 0.06304 0.09078 0.09719 0.09943 0.11288 0.11613 0.12024 0.12296 0.12539 0.12945 0.13457 0.13810 0.14070 0.14138 0.14638 0.14667 0.15240 0.15314 0.15573 0.15894 0.16279 0.16645 0.16853 0.17145 0.17389 0.18114 0.18261 0.18358 0.18482 0.18584 0.18851 0.19345 0.19559 0.19906 0.21310 0.22184 0.22650 0.23266 0.23603 0.24307 0.25554 0.25680 0.26200 0.26575 0.28155 0.30002 0.30167 0.30474 0.31343 0.31525 0.32507 0.33098 0.33292 0.33991 0.34501 0.35292 0.35580 0.35847 0.37809 0.38596 0.38911 0.39840 0.40760 0.41814 0.42913 0.43125 0.44549 0.45489 0.46072 0.47169 0.48581 0.48953 0.49368 0.50167 0.50478 0.50902 0.51967 0.52445 0.52619 0.52746 0.53475 0.53699 0.54560 0.55021 0.55374 0.55665 0.56285 0.56644 0.57132 0.57286 0.57625 0.57970 0.58253 0.58643 0.58926 0.59396 0.59607 0.59925 0.60216 0.60362 0.60958 0.61179 0.61251 0.61333 0.61741 0.62214 0.62268 0.62868 0.63295 0.64233 0.64648 0.65005 0.65479 0.65834 0.66388 0.67271 0.68183 0.68543 0.69673 0.70088 0.71283 0.71498 0.71962 0.73114 0.73961 0.74777 0.75392 0.76455 0.76715 0.77645 0.78940 0.79441 0.80033 0.80160 0.80676 0.80828 0.81033 0.81659 0.82097 0.82217 0.82303 0.82428 0.83249 0.83812 0.83997 0.84147 0.84591 0.85218 0.85461 0.85923 0.86191 0.86485 0.86801 0.87374 0.87846 0.88129 0.88285 0.88509 0.88969 0.89045 0.89186 0.89717 0.90591 0.91117 0.91435 0.91603 0.92683 0.93454 0.94066 0.94936 0.95331 0.95575 0.95967 0.96909 0.97138 0.97790 0.98543 0.99572 0.99720 0.99858 1.00458 1.01065 1.02182 1.02368 1.03254 1.03755 1.04113 1.04407 1.04876 1.05948 1.06094 1.06588 1.07220 1.07741 1.08149 1.08527 1.09553 1.10207 1.10426 1.11178 1.11352 1.12593 1.12727 1.14229 1.14688 1.15065 1.15627 1.16737 1.17451 1.18257 1.19421 1.20314 1.21052 1.21916 1.23009 1.23634 1.23743 1.24647 1.25656 1.25769 1.25888 1.26558 1.27166 1.28358 1.29377 1.29941 1.31060 1.31514 1.31844 1.32100 1.32707 1.34119 1.34538 1.35126 1.36352 1.37366 1.38145 1.38745 1.39400 1.39649 1.40205 1.40996 1.41432 1.41615 1.42050 1.42389 1.42636 1.44018 1.44839 1.45643 1.46612 1.47360 1.47608 1.49036 1.49780 1.51607 1.52381 1.52723 1.53969 1.57170 1.58070 1.58314 1.59741 1.61287 1.62932 1.64207 1.66521 1.67636 1.69029 1.69610 1.70807 1.72029 1.73547 1.74183 1.74383 1.75744 1.76217 1.76466 1.77318 1.78945 1.79064 1.79406 1.79825 1.80727 1.81119 1.81711 1.81930 1.82316 1.82994 1.83138 1.83837 1.84503 1.84911 1.85204 1.85693 1.85729 1.86237 1.86339 1.86696 1.86942 1.87355 1.88278 1.88702 1.89225 1.89468 1.89944 1.90694 1.91154 1.91420 1.91704 1.91789 1.92162 1.92659 1.93199 1.93525 1.94853 1.95193 1.95464 1.96090 1.96578 1.96765 1.97116 1.97558 1.98045 1.98304 1.99226 1.99280 2.00281 2.00797 2.01504 2.02022 2.02418 2.02627 2.03072 2.03344 2.03944 2.04210 2.05379 2.05811 2.05938 2.06233 2.06739 2.07664 2.08258 2.09465 2.09599 2.10391 2.11147 2.11478 2.13474 2.13960 2.14726 2.15215 2.15514 2.15778 2.16473 2.17126 2.17622 2.18013 2.18498 2.20553 2.21679 2.23196 2.24795 2.25839 2.27530 2.28427 2.28632 2.29938 2.30208 2.31311 2.31764 2.32717 2.33015 2.33687 2.34313 2.35129 2.35844 2.37059 2.37326 2.37787 2.38058 2.38434 2.40833 2.41256 2.41445 2.41560 2.42637 2.43567 2.44069 2.44617 2.45445 2.46278 2.47029 2.47324 2.47912 2.48122 2.49297 2.49611 2.49833 2.50135 2.51524 2.52040 2.52784 2.53209 2.54492 2.54689 2.56129 2.57653 2.57967 2.58303 2.59177 2.60016 2.60305 2.60397 2.61123 2.61177 2.61933 2.62737 2.63025 2.63981 2.64552 2.66500 2.67653 2.67979 2.68281 2.68675 2.69683 2.70713 2.71164 2.72618 2.73289 2.73535 2.74147 2.74394 2.75158 2.75227 2.76845 2.77262 2.78846 2.80001 2.80178 2.82285 2.82709 2.83994 2.84191 2.84983 2.85196 2.86141 2.86943 2.88372 2.88980 2.90073 2.92873 2.95492 2.97620 2.97820 2.99989 3.02748 3.03405 3.04670 3.05838 3.06111 3.06414 3.07962 3.11252 3.11655 3.17266 3.19594 3.20081 3.20521 3.20720 3.24014 3.25168 3.25182 3.25318 3.26456 3.28737 3.29094 3.30148 3.34612 3.35875 3.39367 3.40971 3.41821 3.42179 3.43200 3.44329 3.44660 3.46543 3.49482 3.51646 3.52181 3.55645 3.75282 3.79225 3.83918 3.85501 3.87075 3.89118 3.92201 4.00946 4.03542 4.04168 4.09088 4.09919 4.12309 4.13083 4.14807 4.15756 4.15942 4.16567 4.17226 4.18949 4.20073 4.20793 4.26173 4.27044 4.31328 4.33187 4.37634 4.42686 4.44263 4.44639 4.45023 4.46517 4.46577 4.49635 4.50205 4.56790 4.70123 4.76291 4.78390 4.82623 4.87328 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 S S O O O O O O O N N N 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 C H H H H H H H H H H H H H H H H H H H H H H 1.098090 1.097518 -0.614836 -0.629736 -0.649617 -0.625118 -0.633840 -0.634778 -0.531323 -0.343787 -0.418119 -0.599366 -0.710035 -0.419345 -0.407051 -0.246185 -0.008647 0.319770 0.584622 -0.400212 0.241173 -0.183824 0.334718 -0.093987 -0.100400 -0.143789 -0.144936 -0.186456 -0.097756 -0.109927 -0.115172 -0.113855 -0.093946 0.454934 -0.092975 -0.105728 0.534607 -0.071759 0.151919 0.276279 0.141195 0.155797 0.150028 0.151980 0.143976 0.141751 0.112805 0.118184 0.099395 0.098218 0.107699 0.108421 0.108042 0.108694 0.103945 0.105556 0.115167 0.122372 0.119994 0.119657 -2.00000 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 33 34 35 36 37 38 S S O O O O O O O N N N 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 C 1.098090 1.097518 -0.614836 -0.629736 -0.649617 -0.625118 -0.633840 -0.634778 -0.531323 -0.343787 -0.418119 -0.323087 -0.710035 -0.419345 -0.407051 -0.094266 -0.008647 0.319770 0.584622 0.046808 0.241173 0.253883 0.334718 0.018818 0.017784 -0.044394 -0.046719 -0.186456 0.009943 -0.001507 -0.007131 -0.005161 0.009999 0.454934 0.012581 0.009438 0.534607 0.290264 -2.00000 496.289 60.396 483.859 5.778 24.222 399.363 568.866 74.100 532.406 10.265 26.680 519.919 -0.0018 -0.0015 0.0002 3.3339 5.7149 7.4279 9.4548 14.2069 18.8932 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9044 13.1325 18.6107 22.7094 38.9904 41.2170 55.7845 58.1714 64.2154 74.6283 79.0789 81.8854 94.0640 95.9105 111.7005 119.4454 138.0553 144.4140 148.3580 171.6968 172.3207 184.1883 195.6194 202.0334 210.0268 226.6655 244.1426 252.6456 260.4853 267.3270 280.3493 300.3807 306.0516 319.8202 325.4911 333.5064 347.5368 380.5014 390.9051 418.7609 420.1737 420.2882 421.5688 435.6809 446.7238 459.3886 480.4306 486.5772 503.1610 514.0148 519.8018 546.1416 548.6889 571.3265 575.2751 587.6404 606.7970 611.3025 615.2379 631.0271 637.9842 644.7400 650.1155 667.5463 679.1327 706.5878 716.7053 746.3531 749.0032 754.0692 771.4138 786.7510 803.4480 812.9896 821.8893 830.2151 840.0982 849.6063 851.4820 878.4914 920.8302 944.4721 946.2017 951.7861 964.6933 977.0650 992.3868 998.4071 1001.1048 1014.3495 1017.7197 1030.7783 1037.1384 1054.1917 1059.5331 1066.4171 1067.2942 1078.1427 1099.9200 1113.5106 1120.5668 1125.6975 1128.0115 1144.5457 1155.8080 1166.0207 1177.2168 1180.5780 1183.8707 1189.5351 1195.7541 1198.1897 1206.4793 1208.3693 1215.9355 1233.6794 1253.2474 1281.0484 1296.1155 1316.1147 1333.4629 1336.6143 1337.2225 1354.1290 1359.1080 1364.0902 1375.3132 1392.0393 1416.0335 1437.3946 1444.9559 1448.3989 1462.8119 1483.0108 1483.4864 1494.8811 1496.4035 1498.6502 1505.0007 1506.9638 1511.3079 1522.5829 1533.8431 1548.4313 1569.4268 1614.4986 1637.6069 1644.8959 1648.4014 1653.8573 1658.4510 1724.2459 3047.3033 3048.3603 3049.5314 3080.3691 3116.4158 3117.2450 3148.0474 3157.4292 3161.0022 3179.9883 3183.6194 3188.1650 3196.2737 3202.5952 3206.2201 3208.7561 3210.8344 3218.4021 3218.6338 3235.4850 3238.8640 3602.3137 6.8495 6.2733 5.2790 7.2617 4.1685 6.5412 5.7397 4.7104 6.0320 6.5494 7.5531 7.1656 6.5342 6.3631 4.7723 3.7382 4.4353 6.2992 3.8894 3.0340 3.4773 1.4186 1.7784 1.4090 2.1095 5.1546 6.0086 5.1491 8.3538 7.8483 4.0105 8.3878 4.4185 7.1869 6.0502 3.6708 5.6736 5.7370 6.3694 5.8607 6.7223 3.2344 3.1747 1.4519 9.4257 5.0857 5.5091 6.2876 6.4162 3.6565 3.3209 7.8561 4.7903 3.7462 5.8380 6.9977 5.7205 7.0911 6.3563 6.1139 8.8398 6.8784 6.5326 5.6807 8.1768 2.3991 4.2145 7.2617 7.9528 2.2496 11.1648 2.7817 5.7024 7.4072 1.4241 5.3458 1.4709 1.2585 1.6413 4.3631 1.4219 2.6952 6.3032 1.3665 1.3113 1.3387 1.2661 10.5291 1.2517 6.0983 3.6736 4.5143 3.8409 4.8143 1.8693 5.9403 1.6604 2.3917 1.9842 3.1625 2.7702 1.4333 1.8415 1.5218 2.5438 3.6488 1.2706 1.1981 2.6120 1.8791 1.1679 12.6329 2.3527 2.2069 2.4497 2.6293 1.5067 2.7788 2.5833 2.1409 1.9285 4.7157 2.8083 2.5888 1.9980 4.3292 2.7522 5.9112 1.3804 2.1989 2.4329 2.4763 1.2127 1.0483 1.1166 2.0697 1.3255 1.1436 1.3266 1.2091 1.3498 1.1427 2.3018 2.6717 6.3561 5.3021 6.1119 6.6593 5.7855 6.4728 6.6922 12.3586 1.0305 1.0427 1.0427 1.0836 1.1062 1.0977 1.0927 1.1054 1.1020 1.0890 1.1045 1.0858 1.0901 1.0880 1.0897 1.0947 1.0924 1.0951 1.0984 1.0919 1.0935 1.0766 0.0003 0.0006 0.0011 0.0022 0.0037 0.0065 0.0105 0.0094 0.0147 0.0215 0.0278 0.0283 0.0341 0.0345 0.0351 0.0314 0.0498 0.0774 0.0504 0.0527 0.0608 0.0284 0.0401 0.0339 0.0548 0.1560 0.2110 0.1936 0.3340 0.3305 0.1857 0.4459 0.2438 0.4331 0.3777 0.2406 0.4038 0.4894 0.5734 0.6055 0.6992 0.3366 0.3324 0.1624 1.1083 0.6324 0.7492 0.8771 0.9571 0.5692 0.5287 1.3806 0.8497 0.7205 1.1383 1.4237 1.2410 1.5613 1.4176 1.4344 2.1199 1.6847 1.6267 1.4915 2.2220 0.7057 1.2755 2.3833 2.6287 0.7537 3.9145 1.0145 2.1688 2.8845 0.5668 2.1709 0.6116 0.5352 0.7011 1.9839 0.7104 1.4165 3.3249 0.7294 0.7190 0.7530 0.7347 6.1838 0.7391 3.6969 2.2418 2.8260 2.4342 3.1522 1.2364 3.9803 1.1143 1.6380 1.4144 2.3103 2.0495 1.0701 1.3805 1.1745 2.0022 2.9229 1.0375 0.9839 2.1569 1.5666 0.9839 10.6857 2.0177 1.8986 2.1339 2.3577 1.3943 2.6868 2.5569 2.1849 2.0204 4.9638 2.9587 2.7968 2.1745 4.7462 3.0672 6.7488 1.6308 2.6767 2.9929 3.0607 1.5289 1.3584 1.4478 2.7250 1.7487 1.5133 1.7704 1.6178 1.8165 1.5608 3.1907 3.7741 9.2240 8.1427 9.6570 10.6158 9.2623 10.4313 10.8449 21.6479 5.6381 5.7089 5.7131 6.0578 6.3299 6.2847 6.3799 6.4928 6.4877 6.4884 6.5954 6.5022 6.5616 6.5748 6.5998 6.6406 6.6353 6.6832 6.7043 6.7345 6.7588 8.2311 2.0479 0.1345 4.2619 6.0239 1.5638 2.0902 8.2669 4.4764 1.6110 4.6015 2.3305 6.0625 1.7398 1.4485 6.6156 7.6963 3.6561 14.1538 13.7784 2.2714 6.4721 0.3580 3.3035 4.1319 0.8451 13.8939 2.8238 2.6576 4.5295 2.5811 0.6884 12.8943 27.8207 18.3186 21.6667 5.0320 13.1969 0.1752 1.9571 6.1011 9.8547 9.6522 3.1646 258.9666 4.4282 50.0372 34.9029 48.3963 51.8123 2.7831 21.2829 96.0771 11.6725 89.4358 22.1801 357.1187 156.9546 8.5103 68.5026 1.8579 53.0671 3.1813 53.6369 3.9895 11.5723 18.3646 5.5649 39.6188 11.8195 70.8448 232.5290 30.8401 5.9465 144.1277 11.6885 10.2092 33.2983 0.5241 48.9979 9.7092 2.5378 24.2475 229.6309 36.6574 3.3363 0.8991 0.1083 272.9764 0.5950 0.0439 43.9102 189.1492 10.5374 87.1004 7.6471 509.4223 33.0340 50.5591 21.7024 60.3373 330.8268 15.4300 70.2698 89.7426 135.0714 260.7708 1.2788 2.1997 9.7989 6.6087 5.1936 388.1388 162.1869 154.1573 23.9976 26.9147 28.2690 38.0090 434.9962 87.3496 10.9587 280.4307 40.8423 247.8039 14.8634 121.5534 85.7142 135.6112 29.3982 113.5891 904.9229 160.6917 27.0811 6.7738 9.2536 8.5131 294.1990 53.2556 97.7005 34.8037 3.2606 29.8852 139.9006 350.0757 13.8776 25.0576 14.3830 316.8815 305.6117 74.1325 12.4985 678.3935 69.7393 18.7913 72.8166 16.5252 47.8761 14.8074 19.8177 38.2585 3.2197 22.9924 10.0407 0.6441 22.6461 10.0855 6.8348 40.3382 11.2163 7.5069 17.1122 1.7315 3.0050 160.2860 0.02 -0.02 -0.06 0.04 0.03 0.03 -0.03 -0.04 0.01 0.04 -0.05 -0.07 -0.00 0.00 -0.06 0.01 -0.01 -0.07 0.02 0.05 0.05 0.06 0.04 0.03 0.17 -0.06 -0.08 -0.10 0.02 0.02 -0.09 0.00 0.03 -0.01 -0.06 0.02 0.06 0.03 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