Gaussian 16 GINC-ENVY SGERVASONI NEW-compound opt6-31G** ES64L-G16RevA.03 28-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 (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 381.2328031999997 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;6;8;9;10;11;2;3;4;5;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0H0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.137,-2.727,.194;-5.213,-2.268,.168;3.923,-2.578,.165;6.259,-1.674,-.636;6.759,.35,.305;-5.639,2.397,-.238;-6.496,1.679,-.168;-1.892,-.118,-.035;2.671,1.275,-.173;-5.372,-.881,.045;.357,.572,-.106;-3.916,1.182,-.145;-4.636,2.16,.819;-4.653,1.978,-1.253;-2.384,1.263,-.164;-4.203,-.34,-.007;-2.937,-1.136,.06;2.266,2.686,-.328;2.755,3.747,.613;1.313,3.333,.633;-.543,-.434,-.012;1.678,.256,-.082;2.096,-1.08,.033;-.205,-1.769,.106;4.01,.945,-.183;1.143,-2.096,.128;4.504,-.295,-.08;3.542,-1.42,.051;5.956,-.472,-.101;-6.504,-2.856,.225;-5.041,1.72,1.735;-4.062,3.056,1.085;-4.084,2.813,-1.68;-5.071,1.385,-2.072;-2.009,1.869,.669;-2.023,1.698,-1.103;-5.957,3.361,-.32;-2.907,-1.656,1.023;-2.913,-1.819,-.796;2.17,2.964,-1.373;2.996,4.718,.198;3.368,3.457,1.457;.973,2.783,1.502;.582,4.025,.23;4.661,1.807,-.291;1.433,-3.139,.219;-6.387,-3.939,.321;-7.06,-2.644,-.693;-7.054,-2.484,1.094; g16 /usr/local/g16/l1.exe "/home/sgervasoni/zabofloxacin_0/geom/Gau-1760954.inp" -scrdir="/home/sgervasoni/zabofloxacin_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 1 2 2 3 4 5 6 6 6 6 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 22 23 23 24 25 25 26 27 27 30 30 30 24 10 30 28 29 29 7 13 14 37 15 17 21 18 22 25 16 21 22 13 14 15 16 31 32 33 34 35 36 17 38 39 19 20 40 20 41 42 43 44 24 23 26 28 26 27 45 46 28 29 47 48 49 1.3395 1.4015 1.4197 1.2244 1.3501 1.2187 1.1202 1.4763 1.4758 1.0184 1.4717 1.462 1.3857 1.4761 1.4257 1.3791 1.2892 1.3531 1.3585 1.5505 1.5506 1.5343 1.555 1.0939 1.0968 1.097 1.0941 1.0962 1.096 1.497 1.0948 1.0954 1.5001 1.5001 1.0856 1.5004 1.0831 1.0827 1.0832 1.0843 1.3822 1.4046 1.3962 1.4855 1.3873 1.3387 1.0856 1.0864 1.486 1.4629 1.0935 1.094 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 7 13 13 14 15 15 17 18 18 22 2 21 13 13 13 14 14 15 6 6 6 12 12 31 6 6 6 12 12 33 8 8 8 12 12 35 10 10 12 8 8 8 16 16 38 9 9 9 19 20 18 18 20 20 41 18 18 19 19 43 8 8 11 9 9 11 22 22 26 1 1 21 9 9 27 23 23 24 25 25 28 3 3 23 4 4 5 2 2 2 47 47 48 2 6 6 6 6 6 6 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 21 21 21 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 30 30 30 30 13 14 37 14 37 37 17 21 21 22 25 25 16 22 14 15 16 15 16 16 12 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 12 17 17 16 38 39 38 39 39 19 20 40 40 40 41 42 41 42 42 43 44 43 44 44 11 24 24 11 23 23 26 28 28 21 26 26 27 45 45 24 46 46 28 29 29 23 27 27 5 27 27 47 48 49 48 49 49 108.0735 111.8472 111.8471 111.892 89.5948 114.9457 114.9603 114.8438 122.7448 122.4106 119.9205 119.6271 120.3761 108.4198 118.2044 84.2468 115.9808 118.4568 116.0172 118.5646 103.7139 88.3728 114.3662 113.456 116.0281 115.0256 108.6175 88.387 113.4631 114.4216 114.9837 115.9906 108.6233 106.4508 109.7409 109.7195 111.183 111.1279 108.5985 125.5704 122.8154 111.6141 103.3757 111.6102 111.5764 108.3668 108.3681 112.9932 121.3839 121.2855 111.723 116.8422 116.7459 117.7913 118.9545 117.7957 117.3776 114.3828 119.6277 117.7401 116.9029 117.8329 114.2446 118.4781 117.3705 124.1514 120.6565 118.5405 120.803 119.6424 120.555 119.8024 121.7533 120.4297 117.8167 125.4048 113.1385 121.4559 119.3816 121.4738 119.1445 117.9772 118.5037 123.519 121.3647 121.5185 117.1164 125.7753 109.643 124.5817 108.4458 110.3771 110.3852 108.6609 108.719 110.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 10 10 10 7 7 7 14 14 14 37 37 37 7 7 7 13 13 13 37 37 37 17 17 17 21 21 21 15 15 15 21 21 21 15 15 17 17 22 22 22 25 25 25 18 18 25 25 18 18 22 22 2 2 22 22 21 21 14 14 14 15 15 15 16 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 14 14 15 15 10 10 10 12 12 12 9 9 40 40 9 9 40 40 41 41 42 42 8 8 11 11 9 9 11 11 22 22 28 28 22 22 26 26 1 1 21 21 9 9 45 45 25 25 29 29 25 25 28 28 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 10 10 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 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 10 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 25 25 25 25 16 16 21 21 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 16 47 48 49 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 16 38 39 16 38 39 11 24 11 24 19 20 40 19 20 40 11 23 11 23 27 45 27 45 12 17 8 24 9 23 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 8 35 36 8 35 36 8 35 36 10 17 10 17 10 17 8 38 39 8 38 39 41 42 41 42 43 44 43 44 43 44 43 44 1 26 1 26 26 28 26 28 24 46 24 46 3 27 3 27 23 46 23 46 28 29 28 29 3 23 3 23 4 5 4 5 179.9824 179.9963 61.0687 -61.0006 90.0239 -27.9486 -153.2974 -23.4357 -141.4081 93.2431 -140.9604 101.0671 -24.2816 -90.0255 153.3341 27.9238 23.4341 -93.2063 141.3834 140.9458 24.3053 -101.1049 0.4472 120.8623 -119.89 -179.8757 -59.4607 59.787 -0.2906 -116.5583 115.963 -179.9688 63.7635 -63.7152 0.3167 -179.6548 179.9696 -0.002 125.7938 54.1188 -89.8763 -57.3691 -129.0442 86.9608 -1.4995 178.5073 -178.3125 1.6942 -178.5369 1.1439 -1.7145 177.9663 179.9314 -0.0113 179.9577 -0.0729 -179.7909 0.2022 22.3605 138.8123 -92.8662 138.549 -104.9992 23.3224 -97.1122 19.3396 147.6611 -22.3681 92.8657 -138.8824 -138.5205 -23.2867 104.9653 97.0007 -147.7655 -19.5135 131.2601 11.779 -109.3154 -132.2069 108.312 -12.7824 -0.3868 -119.8679 119.0377 50.1086 -129.9431 -49.4026 130.5456 -179.7142 0.2341 179.9667 -61.4898 61.4614 0.0168 118.5603 -118.4885 141.776 -3.8046 -0.8424 -146.4229 4.8417 -141.549 147.1411 0.7503 -141.9761 0.0785 1.0135 143.0681 0.0622 179.9076 -179.9076 -0.0622 179.7949 -0.353 -0.1983 179.6538 0.0589 -179.9381 -179.7944 0.2086 179.2096 -0.9973 -0.9385 178.8547 179.9135 -0.0894 0.066 -179.9369 0.2666 -179.6852 -179.3893 0.6589 -179.1437 1.0635 0.8055 -178.9873 -149.9671 29.9633 30.0839 -149.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 49 1.00e+00 60 F Berny optimization. local minimum Step number 52 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00143 0.00199 0.00211 0.00380 0.00483 0.01014 0.01078 0.01164 0.01277 0.01365 0.01542 0.01684 0.01785 0.01842 0.02044 0.02079 0.02153 0.02162 0.02210 0.02229 0.02298 0.02457 0.02506 0.02613 0.02825 0.02997 0.03123 0.03266 0.03312 0.03439 0.03702 0.03965 0.03993 0.04543 0.04621 0.04826 0.04878 0.05137 0.05230 0.05420 0.05880 0.06101 0.06361 0.06734 0.07109 0.07137 0.07914 0.07985 0.08475 0.08655 0.09012 0.09434 0.09922 0.10166 0.10294 0.10518 0.10750 0.10812 0.11065 0.12466 0.15141 0.15667 0.15766 0.15964 0.16004 0.16023 0.16130 0.17306 0.20216 0.21959 0.22234 0.22808 0.23400 0.23687 0.24186 0.24697 0.24940 0.24991 0.25013 0.25139 0.25194 0.25276 0.25358 0.25827 0.26256 0.27209 0.27468 0.28363 0.29201 0.29775 0.30583 0.30850 0.31536 0.32337 0.32582 0.32918 0.33303 0.33973 0.34012 0.34094 0.34111 0.34133 0.34170 0.34324 0.34352 0.34393 0.34399 0.34420 0.34438 0.35167 0.35249 0.35315 0.35423 0.35487 0.35532 0.35613 0.35629 0.35763 0.37331 0.39318 0.41133 0.42475 0.42639 0.43747 0.44611 0.44731 0.45716 0.46902 0.47413 0.48334 0.48879 0.52822 0.53201 0.54976 0.55854 0.57572 0.66548 0.72240 0.92049 0.93486 -1.30038083e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.56789 2.63291 2.70686 2.35081 2.37282 2.39110 1.93472 2.87696 2.87651 1.93161 2.77493 2.77835 2.59549 2.74507 2.62674 2.58618 2.41003 2.52567 2.53694 2.95161 2.92366 2.88956 2.85997 2.05576 2.05796 2.05781 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0.03392 -2.46424 2.53247 0.03431 -2.56096 -0.00960 -0.02723 2.52413 0.00009 -3.13661 3.10999 -0.02672 3.12383 -0.02111 -0.03436 3.10388 0.00731 -3.12278 -3.13105 0.02205 3.10575 -0.03326 -0.03933 3.10485 -3.11519 0.01468 0.02151 -3.13180 -0.00451 3.12971 3.12639 -0.02257 -3.09352 0.04527 0.05622 -3.08817 -2.97780 0.14928 0.15584 -3.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000101 0.000015 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.141487e-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 1 2 2 3 4 5 6 6 6 6 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 22 23 23 24 25 25 26 27 27 30 30 30 24 10 30 28 29 29 7 13 14 37 15 17 21 18 22 25 16 21 22 13 14 15 16 31 32 33 34 35 36 17 38 39 19 20 40 20 41 42 43 44 24 23 26 28 26 27 45 46 28 29 47 48 49 1.3589 1.3933 1.4324 1.244 1.2556 1.2653 1.0238 1.5224 1.5222 1.0222 1.4684 1.4702 1.3735 1.4526 1.39 1.3685 1.2753 1.3365 1.3425 1.5619 1.5471 1.5291 1.5134 1.0879 1.089 1.0889 1.0878 1.0907 1.0997 1.503 1.0926 1.099 1.505 1.5038 1.0864 1.509 1.085 1.0848 1.0849 1.0851 1.4237 1.4073 1.4077 1.4811 1.3669 1.3695 1.082 1.0842 1.4618 1.545 1.0907 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 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 10 7 7 7 13 13 14 15 15 17 18 18 22 2 21 13 13 13 14 14 15 6 6 6 12 12 31 6 6 6 12 12 33 8 8 8 12 12 35 10 10 12 8 8 8 16 16 38 9 9 9 19 20 18 18 20 20 41 18 18 19 19 43 8 8 11 9 9 11 22 22 26 1 1 21 9 9 27 23 23 24 25 25 28 3 3 23 4 4 5 2 2 2 47 47 48 2 6 6 6 6 6 6 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 21 21 21 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 30 30 30 30 13 14 37 14 37 37 17 21 21 22 25 25 16 22 14 15 16 15 16 16 12 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 12 17 17 16 38 39 38 39 39 19 20 40 40 40 41 42 41 42 42 43 44 43 44 44 11 24 24 11 23 23 26 28 28 21 26 26 27 45 45 24 46 46 28 29 29 23 27 27 5 27 27 47 48 49 48 49 49 109.623 111.8568 111.3308 108.7038 89.4317 117.2196 117.2652 111.7679 119.0012 124.2816 120.0527 120.9151 118.8295 111.7325 119.522 87.1016 119.4784 112.7855 119.5003 114.9856 103.244 88.9881 112.6681 108.9062 118.802 113.7138 111.4848 89.5465 109.0196 112.6417 113.8413 117.946 111.6876 104.1685 110.6046 111.424 113.1181 110.1097 107.4709 120.5238 128.8803 110.5927 102.9405 112.1623 112.9241 111.28 110.1701 107.393 119.5962 119.9336 113.0762 117.4639 116.9576 117.0108 118.4728 119.1785 117.2467 114.4552 117.1005 117.5008 117.0848 119.3664 114.9211 117.0232 123.0465 119.9068 117.3502 118.538 124.1053 116.068 123.478 120.4537 119.7721 119.7703 120.457 126.4622 115.8367 117.6985 119.9009 119.1514 120.9444 118.6064 115.8582 125.5338 119.4107 126.6367 113.9525 126.9048 117.7507 115.3385 105.2684 110.9477 110.8871 109.9139 109.924 109.8138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 10 10 10 7 7 7 14 14 14 37 37 37 7 7 7 13 13 13 37 37 37 17 17 17 21 21 21 15 15 15 21 21 21 15 15 17 17 22 22 22 25 25 25 18 18 25 25 18 18 22 22 2 2 22 22 21 21 14 14 14 15 15 15 16 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 14 14 15 15 10 10 10 12 12 12 9 9 40 40 9 9 40 40 41 41 42 42 8 8 11 11 9 9 11 11 22 22 28 28 22 22 26 26 1 1 21 21 9 9 45 45 25 25 29 29 25 25 28 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 10 10 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 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 10 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 25 25 25 25 16 16 21 21 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 16 47 48 49 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 16 38 39 16 38 39 11 24 11 24 19 20 40 19 20 40 11 23 11 23 27 45 27 45 12 17 8 24 9 23 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 8 35 36 8 35 36 8 35 36 10 17 10 17 10 17 8 38 39 8 38 39 41 42 41 42 43 44 43 44 43 44 43 44 1 26 1 26 26 28 26 28 24 46 24 46 3 27 3 27 23 46 23 46 28 29 28 29 3 23 3 23 4 5 4 -178.2561 -179.4642 61.6833 -60.6313 96.0483 -24.9372 -149.1727 -16.7797 -137.7652 97.9993 -137.449 101.5654 -22.6701 -96.374 148.4861 23.9233 16.9427 -98.1972 137.2401 137.5724 22.4325 -102.1303 26.7637 148.6028 -91.9207 -177.056 -55.2169 64.2597 -15.7326 -135.4474 103.0382 -170.4248 69.8604 -51.654 4.5685 -177.1987 157.5733 -24.1939 145.2946 74.7122 -69.7694 -39.9384 -110.5207 104.9977 -0.5897 178.5236 -175.4654 3.6479 -177.9019 2.7004 -3.072 177.5303 -178.5475 0.7324 178.3527 0.0615 -179.2045 1.7363 16.5222 131.9998 -93.7328 139.0535 -105.4689 28.7986 -99.4199 16.0577 150.3252 -16.5228 94.1364 -132.0918 -139.0347 -28.3755 105.3963 97.3196 -152.0212 -18.2494 100.5666 -19.594 -139.8548 -154.7734 85.066 -35.1948 -25.5956 -145.7561 93.983 66.3478 -113.0534 -31.4248 149.174 -163.3216 17.2772 178.8229 -60.8539 58.1473 -1.8397 118.4835 -122.5154 140.682 -2.9351 -2.7589 -146.376 1.9432 -141.1906 145.0996 1.9658 -146.7321 -0.55 -1.5599 144.6223 0.0053 -179.7147 178.1892 -1.5308 178.9825 -1.2094 -1.9687 177.8394 0.4186 -178.9221 -179.3957 1.2635 177.9465 -1.9057 -2.2535 177.8944 -178.4874 0.8413 1.2326 -179.4387 -0.2584 179.3192 179.1293 -1.2931 -177.2458 2.5937 3.2212 -176.9393 -170.6176 8.5513 8.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 381.2328031999997 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9.200434 3.447674 4.132991 1.471688 5.055022 3.683553 2.827353 1.534257 2.615799 2.616392 0.000000 3.890826 2.183554 8.430309 10.565446 10.988125 3.099456 3.059433 2.321807 7.063119 1.289165 4.651359 1.554959 2.668289 2.669858 2.429613 0.000000 2.406083 2.544261 7.010705 9.237980 9.812270 4.457768 4.543423 1.461976 6.108754 2.448362 3.714197 2.524597 3.785010 3.790201 2.472081 1.496951 0.000000 6.415096 8.984630 5.540613 5.920178 5.103394 7.910793 8.821128 5.023667 1.476134 8.438108 2.857020 6.364953 7.016401 7.016370 4.865627 7.148963 6.467568 0.000000 7.565441 9.993361 6.447523 6.574592 5.259894 8.544351 9.511445 6.078876 2.595310 9.369586 4.043265 7.187213 7.562267 7.841542 5.760495 8.093314 7.519864 1.500108 0.000000 6.551246 8.612555 6.478506 7.151456 6.218102 7.068595 8.022331 4.756853 2.594063 7.924189 3.013831 5.707410 6.066393 6.402045 4.311371 6.657836 6.193770 1.500113 1.500387 0.000000 2.377629 5.020444 4.957138 6.942203 7.350806 5.833940 6.318806 1.385708 3.643679 4.849979 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3.07667 3.08131 3.15061 3.15427 3.16163 3.18520 3.20995 3.23487 3.24477 3.24996 3.25949 3.27909 3.28460 3.30034 3.32876 3.34297 3.37101 3.38753 3.39132 3.39808 3.40337 3.43016 3.43990 3.46268 3.48666 3.52516 3.58282 3.61831 3.66249 3.84487 3.90852 4.00455 4.04024 4.08455 4.12521 4.13293 4.18808 4.22199 4.25934 4.27399 4.31167 4.33172 4.38933 4.40679 4.42327 4.45296 4.47666 4.49433 4.55086 4.57228 4.59135 4.63294 4.64445 4.65852 4.73457 4.85851 4.90499 5.71583 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 F O O O O N H N N N N 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 -0.303090 -0.396770 -0.597806 -0.649793 -0.669928 -0.477125 0.372736 -0.568845 -0.530540 -0.259940 -0.640119 -0.079054 -0.043951 -0.050400 -0.013432 0.296119 -0.023603 0.059423 -0.253140 -0.212775 0.507416 0.489672 0.007649 0.314839 0.101836 -0.147592 -0.095130 0.341063 0.476668 -0.065505 0.197689 0.198880 0.199825 0.196856 0.153939 0.143566 0.376525 0.168239 0.158560 0.138118 0.134236 0.137576 0.131218 0.128440 0.133877 0.125468 0.136662 0.125836 0.125604 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -59.5576 17.7321 0.6133 62.1443 -239.6798 -142.3757 -156.9649 -16.6340 -2.9498 6.8825 -60.0063 37.2977 22.7086 -16.6340 -2.9498 6.8825 -2305.8066 107.4028 -24.2046 -257.4779 368.4829 53.0510 -27.7852 3.6657 -19.4447 -16.1089 -20064.2137 -3216.0831 -429.5291 -538.0771 95.1934 -294.6123 90.8216 -72.1855 74.4012 -2662.7968 -2537.2801 -630.4515 274.6806 -82.1660 -88.3761 0 -1410.470156 4.389E-9 4.799E-6 -44.6132403,27.7299589,16.8832814,-12.3669531,-2.1931359,5.1169999 C01 [X(C19H20F1N5O4)] -23.4317648 6.9763421 0.2412999 -0.000005622 0.000000864 0.000002901 -0.000002775 0.000005606 -0.000004212 -0.000004724 -0.000006023 0.000009658 -0.000002097 -0.000010010 0.000012156 0.000001089 -0.000010110 0.000010173 0.000001929 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;6;8;9;10;11;2;3;4;5;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0H0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9216,-2.8675,.9409;-5.499,-2.1092,-.3987;4.0837,-2.5087,.6451;6.6162,-1.3248,-.1431;6.5481,.9188,-.3607;-5.5075,2.3395,.3767;-6.3512,1.7595,.3806;-1.8628,-.2678,.2598;2.5121,1.2088,-.2278;-5.3612,-.7237,-.3473;.3362,.397,.0083;-3.7862,1.0851,.0067;-4.4168,1.7595,1.2665;-4.6438,2.0523,-.8434;-2.2665,1.0795,-.1625;-4.1547,-.3772,-.1217;-2.943,-1.2463,.0666;1.9706,2.5144,-.5627;2.6961,3.7561,-.1191;1.3794,3.3806,.5151;-.5268,-.5853,.2852;1.6552,.1505,.0515;2.2136,-1.1083,.3413;-.0429,-1.8806,.6239;3.8585,.9703,-.2848;1.2997,-2.137,.6381;4.4853,-.2212,-.0339;3.6703,-1.3757,.34;6.0228,-.2191,-.1866;-6.8594,-2.4467,-.6938;-4.8133,1.126,2.057;-3.8202,2.5759,1.6711;-4.1232,2.964,-1.1323;-5.2135,1.6352,-1.6709;-1.7656,1.8372,.4414;-2.0024,1.2671,-1.2133;-5.7773,3.3116,.541;-3.0592,-1.9074,.9287;-2.7917,-1.882,-.817;1.4857,2.5377,-1.5346;2.7289,4.5843,-.8192;3.5889,3.6447,.487;1.4111,2.9978,1.5297;.4887,3.9492,.2687;4.477,1.8187,-.5463;1.6764,-3.1229,.8861;-6.8884,-3.5369,-.7073;-7.1568,-2.0538,-1.6708;-7.5326,-2.0653,.0798; Gaussian 16 GINC-ENVY 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 0 381.2328031999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;6;8;9;10;11;2;3;4;5;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0O0O0O0O0N0H0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9216,-2.8675,.9409;-5.499,-2.1092,-.3987;4.0837,-2.5087,.6451;6.6162,-1.3248,-.1431;6.5481,.9188,-.3607;-5.5075,2.3395,.3767;-6.3512,1.7595,.3806;-1.8628,-.2678,.2598;2.5121,1.2088,-.2278;-5.3612,-.7237,-.3473;.3362,.397,.0083;-3.7862,1.0851,.0067;-4.4168,1.7595,1.2665;-4.6438,2.0523,-.8434;-2.2665,1.0795,-.1625;-4.1547,-.3772,-.1217;-2.943,-1.2463,.0666;1.9706,2.5144,-.5627;2.6961,3.7561,-.1191;1.3794,3.3806,.5151;-.5268,-.5853,.2852;1.6552,.1505,.0515;2.2136,-1.1083,.3413;-.0429,-1.8806,.6239;3.8585,.9703,-.2848;1.2997,-2.137,.6381;4.4853,-.2212,-.0339;3.6703,-1.3757,.34;6.0228,-.2191,-.1866;-6.8594,-2.4467,-.6938;-4.8133,1.126,2.057;-3.8202,2.5759,1.6711;-4.1232,2.964,-1.1323;-5.2135,1.6352,-1.6709;-1.7656,1.8372,.4414;-2.0024,1.2671,-1.2133;-5.7773,3.3116,.541;-3.0592,-1.9074,.9287;-2.7917,-1.882,-.817;1.4857,2.5377,-1.5346;2.7289,4.5843,-.8192;3.5889,3.6447,.487;1.4111,2.9978,1.5297;.4887,3.9492,.2687;4.477,1.8187,-.5463;1.6764,-3.1229,.8861;-6.8884,-3.5369,-.7073;-7.1568,-2.0538,-1.6708;-7.5326,-2.0653,.0798; 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 1 2 2 3 4 5 6 6 6 6 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 22 23 23 24 25 25 26 27 27 30 30 30 24 10 30 28 29 29 7 13 14 37 15 17 21 18 22 25 16 21 22 13 14 15 16 31 32 33 34 35 36 17 38 39 19 20 40 20 41 42 43 44 24 23 26 28 26 27 45 46 28 29 47 48 49 1.3589 1.3933 1.4324 1.244 1.2556 1.2653 1.0238 1.5224 1.5222 1.0222 1.4684 1.4702 1.3735 1.4526 1.39 1.3685 1.2753 1.3365 1.3425 1.5619 1.5471 1.5291 1.5134 1.0879 1.089 1.0889 1.0878 1.0907 1.0997 1.503 1.0926 1.099 1.505 1.5038 1.0864 1.509 1.085 1.0848 1.0849 1.0851 1.4237 1.4073 1.4077 1.4811 1.3669 1.3695 1.082 1.0842 1.4618 1.545 1.0907 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 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 10 7 7 7 13 13 14 15 15 17 18 18 22 2 21 13 13 13 14 14 15 6 6 6 12 12 31 6 6 6 12 12 33 8 8 8 12 12 35 10 10 12 8 8 8 16 16 38 9 9 9 19 20 18 18 20 20 41 18 18 19 19 43 8 8 11 9 9 11 22 22 26 1 1 21 9 9 27 23 23 24 25 25 28 3 3 23 4 4 5 2 2 2 47 47 48 2 6 6 6 6 6 6 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 21 21 21 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 30 30 30 30 13 14 37 14 37 37 17 21 21 22 25 25 16 22 14 15 16 15 16 16 12 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 12 17 17 16 38 39 38 39 39 19 20 40 40 40 41 42 41 42 42 43 44 43 44 44 11 24 24 11 23 23 26 28 28 21 26 26 27 45 45 24 46 46 28 29 29 23 27 27 5 27 27 47 48 49 48 49 49 109.623 111.8568 111.3308 108.7038 89.4317 117.2196 117.2652 111.7679 119.0012 124.2816 120.0527 120.9151 118.8295 111.7325 119.522 87.1016 119.4784 112.7855 119.5003 114.9856 103.244 88.9881 112.6681 108.9062 118.802 113.7138 111.4848 89.5465 109.0196 112.6417 113.8413 117.946 111.6876 104.1685 110.6046 111.424 113.1181 110.1097 107.4709 120.5238 128.8803 110.5927 102.9405 112.1623 112.9241 111.28 110.1701 107.393 119.5962 119.9336 113.0762 117.4639 116.9576 117.0108 118.4728 119.1785 117.2467 114.4552 117.1005 117.5008 117.0848 119.3664 114.9211 117.0232 123.0465 119.9068 117.3502 118.538 124.1053 116.068 123.478 120.4537 119.7721 119.7703 120.457 126.4622 115.8367 117.6985 119.9009 119.1514 120.9444 118.6064 115.8582 125.5338 119.4107 126.6367 113.9525 126.9048 117.7507 115.3385 105.2684 110.9477 110.8871 109.9139 109.924 109.8138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30 10 10 10 7 7 7 14 14 14 37 37 37 7 7 7 13 13 13 37 37 37 17 17 17 21 21 21 15 15 15 21 21 21 15 15 17 17 22 22 22 25 25 25 18 18 25 25 18 18 22 22 2 2 22 22 21 21 14 14 14 15 15 15 16 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 14 14 15 15 10 10 10 12 12 12 9 9 40 40 9 9 40 40 41 41 42 42 8 8 11 11 9 9 11 11 22 22 28 28 22 22 26 26 1 1 21 21 9 9 45 45 25 25 29 29 25 25 28 28 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 10 10 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 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 10 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 25 25 25 25 16 16 21 21 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 16 47 48 49 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 16 38 39 16 38 39 11 24 11 24 19 20 40 19 20 40 11 23 11 23 27 45 27 45 12 17 8 24 9 23 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 8 35 36 8 35 36 8 35 36 10 17 10 17 10 17 8 38 39 8 38 39 41 42 41 42 43 44 43 44 43 44 43 44 1 26 1 26 26 28 26 28 24 46 24 46 3 27 3 27 23 46 23 46 28 29 28 29 3 23 3 23 4 5 4 5 -178.2561 -179.4642 61.6833 -60.6313 96.0483 -24.9372 -149.1727 -16.7797 -137.7652 97.9993 -137.449 101.5654 -22.6701 -96.374 148.4861 23.9233 16.9427 -98.1972 137.2401 137.5724 22.4325 -102.1303 26.7637 148.6028 -91.9207 -177.056 -55.2169 64.2597 -15.7326 -135.4474 103.0382 -170.4248 69.8604 -51.654 4.5685 -177.1987 157.5733 -24.1939 145.2946 74.7122 -69.7694 -39.9384 -110.5207 104.9977 -0.5897 178.5236 -175.4654 3.6479 -177.9019 2.7004 -3.072 177.5303 -178.5475 0.7324 178.3527 0.0615 -179.2045 1.7363 16.5222 131.9998 -93.7328 139.0535 -105.4689 28.7986 -99.4199 16.0577 150.3252 -16.5228 94.1364 -132.0918 -139.0347 -28.3755 105.3963 97.3196 -152.0212 -18.2494 100.5666 -19.594 -139.8548 -154.7734 85.066 -35.1948 -25.5956 -145.7561 93.983 66.3478 -113.0534 -31.4248 149.174 -163.3216 17.2772 178.8229 -60.8539 58.1473 -1.8397 118.4835 -122.5154 140.682 -2.9351 -2.7589 -146.376 1.9432 -141.1906 145.0996 1.9658 -146.7321 -0.55 -1.5599 144.6223 0.0053 -179.7147 178.1892 -1.5308 178.9825 -1.2094 -1.9687 177.8394 0.4186 -178.9221 -179.3957 1.2635 177.9465 -1.9057 -2.2535 177.8944 -178.4874 0.8413 1.2326 -179.4387 -0.2584 179.3192 179.1293 -1.2931 -177.2458 2.5937 3.2212 -176.9393 -170.6176 8.5513 8.9268 -171.9043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00144 0.00184 0.00210 0.00286 0.00316 0.00358 0.00823 0.00852 0.01131 0.01173 0.01386 0.01394 0.01441 0.01482 0.01526 0.01567 0.01587 0.01744 0.01946 0.02032 0.02047 0.02195 0.02419 0.02525 0.02600 0.02720 0.03157 0.03219 0.03437 0.03558 0.03661 0.03703 0.03824 0.04140 0.04255 0.04378 0.04522 0.04536 0.04634 0.04658 0.04994 0.05176 0.05261 0.05396 0.05915 0.06032 0.06105 0.06382 0.07056 0.07571 0.07576 0.07665 0.08157 0.08524 0.08579 0.08695 0.08865 0.09199 0.09377 0.09947 0.10290 0.11455 0.11808 0.13088 0.15873 0.16017 0.17053 0.17513 0.17600 0.17766 0.18402 0.18520 0.18663 0.19429 0.20070 0.20284 0.20365 0.20723 0.20998 0.21240 0.21858 0.22071 0.22312 0.22616 0.23072 0.23676 0.24219 0.24486 0.24929 0.25514 0.26639 0.26847 0.27360 0.27566 0.28084 0.28702 0.29829 0.30701 0.31211 0.31842 0.32701 0.33168 0.33673 0.33977 0.34007 0.34628 0.34796 0.35106 0.35263 0.35430 0.35815 0.35818 0.35873 0.35890 0.36068 0.36102 0.36288 0.36343 0.36664 0.37067 0.37535 0.38093 0.38808 0.40692 0.41542 0.43365 0.43471 0.43823 0.43981 0.45193 0.46800 0.48955 0.51801 0.53570 0.55601 0.57174 0.58239 0.73547 0.73671 0.75345 Angle between quadratic step and forces= 78.38 degrees. 1 2 0.00000672 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 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 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 2.56789 2.63291 2.70686 2.35081 2.37282 2.39110 1.93472 2.87696 2.87651 1.93161 2.77493 2.77835 2.59549 2.74507 2.62674 2.58618 2.41003 2.52567 2.53694 2.95161 2.92366 2.88956 2.85997 2.05576 2.05796 2.05781 2.05567 2.06120 2.07807 2.84033 2.06476 2.07681 2.84399 2.84184 2.05298 2.85154 2.05031 2.04994 2.05018 2.05045 2.69033 2.65947 2.66009 2.79881 2.58310 2.58801 2.04475 2.04876 2.76245 2.91968 2.06120 2.06776 2.06774 1.91328 1.95227 1.94309 1.89724 1.56088 2.04587 2.04666 1.95072 2.07696 2.16912 2.09532 2.11037 2.07397 1.95010 2.08605 1.52021 2.08529 1.96848 2.08567 2.00688 1.80195 1.55314 1.96643 1.90077 2.07349 1.98468 1.94578 1.56288 1.90275 1.96597 1.98691 2.05855 1.94932 1.81808 1.93041 1.94471 1.97428 1.92178 1.87572 2.10354 2.24939 1.93021 1.79665 1.95760 1.97090 1.94220 1.92283 1.87436 2.08735 2.09324 1.97355 2.05013 2.04130 2.04222 2.06774 2.08006 2.04634 1.99762 2.04379 2.05078 2.04351 2.08334 2.00575 2.04244 2.14757 2.09277 2.04815 2.06888 2.16605 2.02577 2.15510 2.10231 2.09042 2.09039 2.10237 2.20718 2.02173 2.05423 2.09267 2.07958 2.11088 2.07007 2.02211 2.19098 2.08411 2.21023 1.98885 2.21491 2.05514 2.01304 1.83728 1.93640 1.93534 1.91836 1.91853 1.91661 -3.11116 -3.13224 1.07658 -1.05822 1.67636 -0.43524 -2.60356 -0.29286 -2.40446 1.71041 -2.39894 1.77265 -0.39567 -1.68204 2.59157 0.41754 0.29571 -1.71386 2.39529 2.40109 0.39152 -1.78251 0.46711 2.59361 -1.60432 -3.09021 -0.96372 1.12154 -0.27459 -2.36400 1.79836 -2.97447 1.21929 -0.90153 0.07973 -3.09270 2.75017 -0.42226 2.53587 1.30397 -1.21771 -0.69706 -1.92895 1.83256 -0.01029 3.11582 -3.06245 0.06367 -3.10497 0.04713 -0.05362 3.09849 -3.11624 0.01278 3.11284 0.00107 -3.12771 0.03030 0.28837 2.30383 -1.63595 2.42694 -1.84078 0.50263 -1.73520 0.28026 2.62367 -0.28838 1.64299 -2.30544 -2.42661 -0.49525 1.83951 1.69855 -2.65327 -0.31851 1.75522 -0.34198 -2.44093 -2.70131 1.48468 -0.61426 -0.44673 -2.54392 1.64031 1.15799 -1.97315 -0.54847 2.60358 -2.85050 0.30154 3.12105 -1.06210 1.01486 -0.03211 2.06793 -2.13830 2.45536 -0.05123 -0.04815 -2.55474 0.03392 -2.46424 2.53247 0.03431 -2.56096 -0.00960 -0.02723 2.52414 0.00009 -3.13661 3.10999 -0.02672 3.12383 -0.02111 -0.03436 3.10388 0.00731 -3.12278 -3.13105 0.02205 3.10575 -0.03326 -0.03933 3.10484 -3.11519 0.01468 0.02151 -3.13180 -0.00451 3.12971 3.12640 -0.02257 -3.09352 0.04527 0.05622 -3.08817 -2.97784 0.14925 0.15580 -3.00030 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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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2.04222 2.06774 2.08006 2.04634 1.99762 2.04379 2.05078 2.04351 2.08334 2.00575 2.04244 2.14757 2.09277 2.04815 2.06888 2.16605 2.02577 2.15510 2.10231 2.09042 2.09039 2.10237 2.20718 2.02173 2.05423 2.09267 2.07958 2.11088 2.07007 2.02211 2.19098 2.08411 2.21023 1.98885 2.21491 2.05514 2.01304 1.83728 1.93640 1.93534 1.91836 1.91853 1.91661 -3.11116 -3.13225 1.07657 -1.05822 1.67636 -0.43524 -2.60356 -0.29286 -2.40446 1.71041 -2.39894 1.77265 -0.39567 -1.68204 2.59157 0.41754 0.29571 -1.71386 2.39529 2.40109 0.39152 -1.78251 0.46711 2.59360 -1.60433 -3.09021 -0.96372 1.12154 -0.27458 -2.36400 1.79836 -2.97447 1.21929 -0.90153 0.07973 -3.09270 2.75018 -0.42226 2.53587 1.30397 -1.21770 -0.69705 -1.92895 1.83256 -0.01030 3.11582 -3.06245 0.06367 -3.10497 0.04713 -0.05361 3.09849 -3.11624 0.01278 3.11284 0.00107 -3.12771 0.03030 0.28837 2.30383 -1.63594 2.42694 -1.84078 0.50263 -1.73520 0.28026 2.62367 -0.28838 1.64299 -2.30544 -2.42662 -0.49525 1.83951 1.69855 -2.65327 -0.31851 1.75522 -0.34197 -2.44092 -2.70130 1.48469 -0.61426 -0.44672 -2.54392 1.64032 1.15798 -1.97316 -0.54847 2.60358 -2.85050 0.30154 3.12105 -1.06210 1.01486 -0.03211 2.06793 -2.13830 2.45536 -0.05123 -0.04815 -2.55474 0.03392 -2.46424 2.53247 0.03431 -2.56096 -0.00960 -0.02723 2.52413 0.00009 -3.13661 3.10999 -0.02672 3.12383 -0.02111 -0.03436 3.10388 0.00731 -3.12278 -3.13105 0.02205 3.10575 -0.03326 -0.03933 3.10484 -3.11519 0.01468 0.02151 -3.13180 -0.00451 3.12971 3.12640 -0.02257 -3.09352 0.04527 0.05622 -3.08817 -2.97782 0.14927 0.15582 -3.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000054 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.066612e-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 1 2 2 3 4 5 6 6 6 6 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 19 19 20 20 21 22 23 23 24 25 25 26 27 27 30 30 30 24 10 30 28 29 29 7 13 14 37 15 17 21 18 22 25 16 21 22 13 14 15 16 31 32 33 34 35 36 17 38 39 19 20 40 20 41 42 43 44 24 23 26 28 26 27 45 46 28 29 47 48 49 1.3589 1.3933 1.4324 1.244 1.2556 1.2653 1.0238 1.5224 1.5222 1.0222 1.4684 1.4702 1.3735 1.4526 1.39 1.3685 1.2753 1.3365 1.3425 1.5619 1.5471 1.5291 1.5134 1.0879 1.089 1.0889 1.0878 1.0907 1.0997 1.503 1.0926 1.099 1.505 1.5038 1.0864 1.509 1.085 1.0848 1.0849 1.0851 1.4237 1.4073 1.4077 1.4811 1.3669 1.3695 1.082 1.0842 1.4618 1.545 1.0907 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 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 10 7 7 7 13 13 14 15 15 17 18 18 22 2 21 13 13 13 14 14 15 6 6 6 12 12 31 6 6 6 12 12 33 8 8 8 12 12 35 10 10 12 8 8 8 16 16 38 9 9 9 19 20 18 18 20 20 41 18 18 19 19 43 8 8 11 9 9 11 22 22 26 1 1 21 9 9 27 23 23 24 25 25 28 3 3 23 4 4 5 2 2 2 47 47 48 2 6 6 6 6 6 6 8 8 8 9 9 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 21 21 21 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 30 30 30 30 13 14 37 14 37 37 17 21 21 22 25 25 16 22 14 15 16 15 16 16 12 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 12 17 17 16 38 39 38 39 39 19 20 40 40 40 41 42 41 42 42 43 44 43 44 44 11 24 24 11 23 23 26 28 28 21 26 26 27 45 45 24 46 46 28 29 29 23 27 27 5 27 27 47 48 49 48 49 49 109.623 111.8568 111.3308 108.7038 89.4317 117.2196 117.2652 111.7679 119.0012 124.2816 120.0527 120.9151 118.8295 111.7325 119.522 87.1016 119.4784 112.7855 119.5003 114.9856 103.244 88.9881 112.6681 108.9062 118.802 113.7138 111.4848 89.5465 109.0196 112.6417 113.8413 117.946 111.6876 104.1685 110.6046 111.424 113.1181 110.1097 107.4709 120.5238 128.8803 110.5927 102.9405 112.1623 112.9241 111.28 110.1701 107.393 119.5962 119.9336 113.0762 117.4639 116.9576 117.0108 118.4728 119.1785 117.2467 114.4552 117.1005 117.5008 117.0848 119.3664 114.9211 117.0232 123.0465 119.9068 117.3502 118.538 124.1053 116.068 123.478 120.4537 119.7721 119.7703 120.457 126.4622 115.8367 117.6985 119.9009 119.1514 120.9444 118.6064 115.8582 125.5338 119.4107 126.6367 113.9525 126.9048 117.7507 115.3385 105.2684 110.9477 110.8871 109.9139 109.924 109.8138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 10 10 10 7 7 7 14 14 14 37 37 37 7 7 7 13 13 13 37 37 37 17 17 17 21 21 21 15 15 15 21 21 21 15 15 17 17 22 22 22 25 25 25 18 18 25 25 18 18 22 22 2 2 22 22 21 21 14 14 14 15 15 15 16 16 16 13 13 13 15 15 15 16 16 16 13 13 13 14 14 14 16 16 16 13 13 14 14 15 15 10 10 10 12 12 12 9 9 40 40 9 9 40 40 41 41 42 42 8 8 11 11 9 9 11 11 22 22 28 28 22 22 26 26 1 1 21 21 9 9 45 45 25 25 29 29 25 25 28 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 10 10 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 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 10 30 30 30 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 25 25 25 25 16 16 21 21 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 23 23 23 23 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 16 47 48 49 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 16 38 39 16 38 39 11 24 11 24 19 20 40 19 20 40 11 23 11 23 27 45 27 45 12 17 8 24 9 23 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 8 35 36 8 35 36 8 35 36 10 17 10 17 10 17 8 38 39 8 38 39 41 42 41 42 43 44 43 44 43 44 43 44 1 26 1 26 26 28 26 28 24 46 24 46 3 27 3 27 23 46 23 46 28 29 28 29 3 23 3 23 4 5 4 -178.2561 -179.4642 61.6833 -60.6313 96.0483 -24.9372 -149.1727 -16.7797 -137.7652 97.9993 -137.449 101.5654 -22.6701 -96.374 148.4861 23.9233 16.9427 -98.1972 137.2401 137.5724 22.4325 -102.1303 26.7637 148.6028 -91.9207 -177.056 -55.2169 64.2597 -15.7326 -135.4474 103.0382 -170.4248 69.8604 -51.654 4.5685 -177.1987 157.5733 -24.1939 145.2946 74.7122 -69.7694 -39.9384 -110.5207 104.9977 -0.5897 178.5236 -175.4654 3.6479 -177.9019 2.7004 -3.072 177.5303 -178.5475 0.7324 178.3527 0.0615 -179.2045 1.7363 16.5222 131.9998 -93.7328 139.0535 -105.4689 28.7986 -99.4199 16.0577 150.3252 -16.5228 94.1364 -132.0918 -139.0347 -28.3755 105.3963 97.3196 -152.0212 -18.2494 100.5666 -19.594 -139.8548 -154.7734 85.066 -35.1948 -25.5956 -145.7561 93.983 66.3478 -113.0534 -31.4248 149.174 -163.3216 17.2772 178.8229 -60.8539 58.1473 -1.8397 118.4835 -122.5154 140.682 -2.9351 -2.7589 -146.376 1.9432 -141.1906 145.0996 1.9658 -146.7321 -0.55 -1.5599 144.6223 0.0053 -179.7147 178.1892 -1.5308 178.9825 -1.2094 -1.9687 177.8394 0.4186 -178.9221 -179.3957 1.2635 177.9465 -1.9057 -2.2535 177.8944 -178.4874 0.8413 1.2326 -179.4387 -0.2584 179.3192 179.1293 -1.2931 -177.2458 2.5937 3.2212 -176.9393 -170.6176 8.5513 8.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 49 49 49 1.00e+00 60 F 0.000000 4.829233 0.000000 5.026911 9.647640 0.000000 7.770106 12.143250 2.904573 0.000000 8.475097 12.421813 4.339659 2.255162 0.000000 6.961432 4.515748 10.750274 12.676031 12.161367 0.000000 7.155624 4.037356 11.277148 13.339423 12.947841 1.023808 0.000000 2.847534 4.128690 6.366415 8.554144 8.516791 4.482785 4.926444 0.000000 5.456406 8.672653 4.129331 4.823888 4.048568 8.121436 8.901163 4.642999 0.000000 5.095577 1.393277 9.663181 11.994213 12.021988 3.150969 2.770584 3.579805 8.107828 0.000000 3.620669 6.363655 4.784612 6.513531 6.244648 6.169104 6.834907 2.311025 2.334322 5.817449 0.000000 4.970043 3.647089 8.675134 10.678943 10.342116 2.161804 2.678397 2.365083 6.303843 2.424364 4.179417 0.000000 5.807898 4.348646 9.532180 11.542419 11.116788 1.522424 2.127559 3.412672 7.109548 3.108439 5.102010 1.561924 0.000000 6.422023 4.271589 9.959295 11.776382 11.259482 1.522184 2.121081 3.785956 7.231693 2.909727 5.316561 1.547136 2.142160 0.000000 4.313322 4.546664 7.338399 9.202353 8.818250 3.518885 4.176364 1.468428 4.780768 3.586445 2.696095 1.529092 2.669886 2.657374 0.000000 4.217086 2.209878 8.544207 10.812591 10.783642 3.075476 3.105142 2.326036 6.853685 1.275331 4.559051 1.513430 2.561452 2.581112 2.385149 0.000000 2.734728 2.737538 7.162609 9.561835 9.744252 4.419347 4.555101 1.470238 5.989295 2.508387 3.668380 2.479867 3.556218 3.821133 2.432932 1.503036 0.000000 6.292144 8.786284 5.581728 6.041303 4.851806 7.538892 8.409006 4.807478 1.452629 8.017885 2.735059 5.958828 6.686899 6.636471 4.491335 6.787889 6.219485 0.000000 7.621268 10.081607 6.461936 6.417383 4.790186 8.339772 9.278433 6.092497 2.556268 9.221730 4.107129 7.012148 7.516621 7.569830 5.638580 8.001121 7.540387 1.504974 0.000000 6.671943 8.847832 6.481814 7.070945 5.791612 6.966496 7.899824 4.887471 2.559645 7.938751 3.201032 5.675453 6.065315 6.315763 4.364242 6.719568 6.347583 1.503835 1.508970 0.000000 2.407191 5.245266 5.008555 7.193929 7.261737 5.776706 6.279383 1.373475 3.565990 4.877573 1.336529 3.673061 4.646861 5.017995 2.449156 3.656643 2.514530 4.069857 5.421957 4.406154 0.000000 4.066903 7.516034 3.649888 5.179426 4.969974 7.496744 8.173036 3.548870 1.390009 7.081841 1.342491 5.521203 6.397957 6.640376 4.035853 5.836400 4.805665 2.462649 3.756662 3.274780 2.314494 0.000000 3.644734 7.812375 2.355971 4.434467 4.836294 8.456023 9.032240 4.162968 2.404544 7.615742 2.429326 6.396911 7.283053 7.643104 5.011139 6.426885 5.165756 3.741731 4.909901 4.569080 2.790414 1.407333 0.000000 1.358871 5.555740 4.174228 6.726202 7.228276 6.908841 7.287212 2.458830 4.098528 5.528601 2.389670 4.815418 5.726626 6.228053 3.784810 4.441084 3.020488 4.977838 6.310860 5.451170 1.423662 2.708679 2.401742 0.000000 6.251447 9.851802 3.608127 3.590600 2.691145 9.488628 10.261709 5.878978 1.368548 9.374200 3.580633 7.651085 8.456344 8.589058 6.127170 8.127365 7.162165 2.454747 3.023120 3.549008 4.687752 2.374793 2.723632 4.916764 0.000000 2.357870 6.877278 2.808775 5.434689 6.154788 8.151347 8.589748 3.692987 3.662462 6.880043 2.783167 6.053588 6.946608 7.420859 4.868647 5.781396 4.372641 4.850510 6.103388 5.519502 2.422423 2.388134 1.407660 1.366919 4.129682 0.000000 6.098235 10.167778 2.419669 2.402164 2.379378 10.323892 11.023834 6.355093 2.444626 9.864302 4.195148 8.374132 9.212084 9.442743 6.877170 8.641929 7.499386 3.753315 4.362061 4.787650 5.035425 2.855755 2.467477 4.867405 1.369514 3.777589 0.000000 4.865460 9.228207 1.243992 2.985677 3.746663 9.901367 10.500566 5.643549 2.888531 9.081069 3.790668 7.859159 8.722957 9.070653 6.444102 7.902035 6.620243 4.340209 5.243607 5.282219 4.271245 2.544343 1.481068 3.758183 2.435072 2.507677 1.461827 0.000000 7.517371 11.677704 3.113548 1.255644 1.265315 11.824186 12.543982 7.898373 3.790184 11.396292 5.723186 9.897185 10.724342 10.925520 8.390416 10.178979 9.027994 4.902425 5.183924 5.917032 6.576742 4.389701 3.947075 6.341215 2.471519 5.163972 1.545030 2.673825 0.000000 6.173041 1.432407 11.024900 13.533456 13.827431 5.087344 4.370890 5.533806 10.069962 2.309430 7.768947 4.733784 5.244162 5.017113 5.814707 3.453323 4.166230 10.129080 11.406680 10.163459 6.672752 8.933031 9.229423 6.965706 11.256820 8.272854 11.579770 10.634432 13.083223 0.000000 5.686764 4.119064 9.714016 11.894613 11.617662 2.185815 2.361413 3.725362 7.673917 3.082504 5.589848 2.293537 1.087863 3.049388 3.378557 2.727573 3.617677 7.403533 8.248911 6.768331 4.943928 6.842165 7.570596 5.818098 8.983810 7.073121 9.625614 9.009971 11.147420 4.951488 0.000000 6.210114 5.389956 9.453988 11.288321 10.694674 2.139668 2.955881 3.729568 6.750790 4.163559 4.978782 2.234668 1.089027 2.697232 2.831141 3.470756 4.237064 6.207051 6.860073 5.387016 4.770789 6.203665 7.193678 5.935058 8.084945 7.035002 8.928244 8.572966 10.399432 6.328911 1.799233 0.000000 6.968164 5.307366 10.023169 11.606397 10.892892 2.140846 2.950167 4.182332 6.922912 3.968362 5.270406 2.222924 2.700228 1.088944 2.817740 3.490835 4.533968 6.136887 6.939576 5.759022 5.247989 6.535073 7.675369 6.572970 8.270514 7.652596 9.244457 9.041086 10.675610 6.079012 3.745132 2.846312 0.000000 6.746561 3.964881 10.439064 12.289757 11.855991 2.185241 2.349195 4.309994 7.870789 2.708895 5.928937 2.270331 3.046106 1.087814 3.356963 2.751510 4.059181 7.322054 8.334791 7.161802 5.542778 7.235313 8.169336 6.660491 9.201341 7.872863 10.009679 9.593349 11.484605 4.508344 3.783745 3.741024 1.801289 0.000000 4.805843 5.497082 7.289869 8.977409 8.402565 3.776062 4.586669 2.115020 4.375032 4.484255 2.584380 2.199437 2.777766 3.159306 1.090740 3.305841 3.321834 3.927539 4.889037 3.504007 2.725308 3.833819 4.951755 4.101585 5.736610 5.022770 6.598234 6.315234 8.079667 6.751848 3.522083 2.505919 3.050383 4.048581 0.000000 4.785755 4.928370 7.399358 9.063284 8.599896 3.995532 4.657823 2.131947 4.621149 3.999340 2.778192 2.168788 3.495943 2.780403 1.099666 2.920269 2.973176 4.214689 5.428485 4.346352 2.802521 4.027911 5.082703 4.137983 5.941377 5.091026 6.759909 6.448019 8.225943 6.136157 4.314683 3.652073 2.717421 3.264403 1.766121 0.000000 7.868854 5.508687 11.451021 13.250016 12.587798 1.022164 1.662581 5.311709 8.586417 4.152825 6.793622 3.034380 2.187734 2.188020 4.219370 4.083985 5.388197 7.866585 8.510674 7.157022 6.543622 8.091557 9.134004 7.736210 9.950465 8.931934 10.868890 10.548416 12.338431 5.987814 2.829152 2.376610 2.378388 2.832178 4.275245 4.637677 0.000000 2.343343 2.784743 7.173824 9.752068 10.097066 4.933062 4.958174 2.137151 6.487506 2.885856 4.205560 3.214585 3.924750 4.618452 3.277287 2.155223 1.092626 6.861206 8.142311 6.916322 2.928415 5.218274 5.365310 3.031774 7.590035 4.374597 7.790409 6.776165 9.304726 4.167067 3.681269 4.607632 5.395436 4.893757 3.991662 3.972725 5.897161 0.000000 2.749266 2.748799 7.057035 9.448475 9.761369 5.159637 5.231153 2.151311 6.166873 2.857387 3.957165 3.235937 4.499207 4.348522 3.078107 2.146171 1.098999 6.486357 7.898833 6.845992 2.833087 4.965919 5.195520 3.103540 7.255613 4.349876 7.505110 6.584295 8.992126 4.108551 4.625483 5.207818 5.035548 4.354903 4.058220 3.270617 6.142645 1.766218 0.000000 6.414053 8.465773 6.080082 6.570985 5.443045 7.252360 8.104922 4.722587 2.127787 7.676323 2.878271 5.681396 6.579583 6.187413 4.252995 6.504409 6.041152 1.086390 2.225594 2.218789 4.136993 2.871093 4.164459 5.149557 3.106329 5.158302 4.343041 4.858226 5.477467 9.756610 7.387154 6.199248 5.639458 6.761079 3.868543 3.726158 7.593254 6.817876 6.192356 0.000000 8.482577 10.614978 7.368172 7.105293 5.313344 8.620208 9.584735 6.766874 3.433804 9.687477 4.893156 7.441323 7.961835 7.795467 6.137533 8.513965 8.182343 2.219295 1.084975 2.247338 6.208344 4.644265 5.832512 7.180608 3.823956 7.024375 5.176364 6.144270 5.858495 11.890600 8.781685 7.288825 7.048098 8.514999 5.416261 5.791777 8.707774 8.871327 8.502404 2.499190 0.000000 7.934733 10.792629 6.175265 5.852966 4.111638 9.190228 10.117817 6.714165 2.757569 9.994130 4.621296 7.821390 8.261527 8.490198 6.425559 8.746988 8.170916 2.235694 1.084784 2.225438 5.905249 4.017215 4.950132 6.613490 2.796567 6.220217 4.002541 5.023243 4.615853 12.151794 8.911038 7.578924 7.909654 9.283170 5.651492 6.309245 9.372250 8.672892 8.541498 3.120208 1.824393 0.000000 6.339581 8.806206 6.184368 6.969636 5.855258 7.044880 7.943990 4.795334 2.738906 7.952144 3.199069 5.743698 5.963836 6.571773 4.479780 6.715374 6.253889 2.219243 2.223687 1.084909 4.259401 3.217371 4.349300 5.170461 3.659620 5.212780 4.717821 5.064295 5.878889 10.148299 6.521171 5.250268 6.141413 7.482441 3.552867 4.708706 7.262858 6.663830 6.854455 3.099581 3.125865 2.499715 0.000000 6.993518 8.544141 7.400703 8.095114 6.804047 6.209490 7.182736 4.828345 3.442476 7.512459 3.564995 5.152370 5.463955 5.583757 4.001593 6.358614 6.229837 2.223919 2.249486 1.085054 4.646851 3.979676 5.344102 5.864836 4.531642 6.151097 5.784225 6.203476 6.943188 9.789237 6.267441 4.735009 4.919727 6.452328 3.093923 3.949184 6.304248 6.879271 6.778179 2.497593 2.570049 3.122734 1.829324 0.000000 7.301914 10.722422 4.505602 3.823639 2.265716 10.040602 10.867944 6.722822 2.081930 10.163336 4.413047 8.314111 9.076876 9.128659 6.794751 8.916805 8.051469 2.601242 2.665995 3.627873 5.613223 3.332105 3.805041 5.956890 1.082037 5.210158 2.103323 3.411861 2.582890 12.113198 9.673043 8.621757 8.695956 9.757294 6.320245 6.536949 10.419285 8.535502 8.161065 3.231395 3.283102 2.278292 3.885847 4.594532 0.000000 2.611122 7.359614 2.496094 5.356704 6.451590 9.039085 9.409275 4.590168 4.549939 7.536876 3.867320 6.951232 7.817240 8.349713 5.857066 6.523526 5.052900 5.827893 7.026365 6.520780 3.413841 3.378177 2.154926 2.137269 4.783946 1.084156 4.141972 2.706730 5.336098 8.707069 7.844776 7.956419 8.646366 8.754876 6.053666 6.100174 9.852846 4.889301 4.940027 6.159412 7.963408 7.043909 6.160095 7.197653 5.857832 0.000000 6.226344 2.016033 11.102904 13.696273 14.160287 6.133075 5.433657 6.072873 10.541415 3.221270 8.257352 5.612211 6.169071 6.024603 6.555185 4.219039 4.627380 10.729498 12.058101 10.849112 7.082962 9.336307 9.478664 7.167734 11.661472 8.415156 11.866340 10.828454 13.340899 1.090742 5.804336 7.241335 7.077388 5.521300 7.512971 6.870816 7.049538 4.471511 4.419728 10.378430 12.588122 12.758403 10.797674 10.555477 12.565126 8.721616 0.000000 6.808843 2.090405 11.485623 13.876653 14.084612 5.119926 4.404419 5.911304 10.306017 2.597167 8.060480 4.901818 5.538676 4.884609 6.000635 3.771395 4.628915 10.266728 11.543077 10.352642 7.066821 9.245345 9.630532 7.476821 11.506637 8.766386 11.898613 11.033137 13.389215 1.094210 5.431336 6.613229 5.888215 4.169530 6.976155 6.148623 5.965182 4.854756 4.451135 9.787395 11.938066 12.353101 10.448518 9.912232 12.312860 9.257739 1.788867 0.000000 6.714913 2.089656 11.638531 14.169964 14.400170 4.857085 4.014379 5.950656 10.569299 2.587949 8.245402 4.895499 5.074006 5.113858 6.138426 3.781586 4.662153 10.568702 11.770930 10.453255 7.163423 9.451256 9.796590 7.511688 11.794274 8.850190 12.159141 11.227174 13.683166 1.094200 4.635482 6.152552 6.195723 4.704987 6.972736 6.584868 5.674948 4.555930 4.828486 10.252989 12.260691 12.508310 10.379180 10.027572 12.637593 9.304533 1.788969 1.790598 0.000000 0.3424993 0.0776882 0.0650914 1 -1410.47015604 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.52D-14 1.00D-09 XBig12= 4.11D+02 8.82D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.52D-14 1.00D-09 XBig12= 8.65D+01 1.07D+00. 147 vectors produced by pass 2 Test12= 4.52D-14 1.00D-09 XBig12= 6.38D-01 8.48D-02. 147 vectors produced by pass 3 Test12= 4.52D-14 1.00D-09 XBig12= 2.45D-03 3.67D-03. 147 vectors produced by pass 4 Test12= 4.52D-14 1.00D-09 XBig12= 5.19D-06 1.95D-04. 115 vectors produced by pass 5 Test12= 4.52D-14 1.00D-09 XBig12= 6.73D-09 5.59D-06. 33 vectors produced by pass 6 Test12= 4.52D-14 1.00D-09 XBig12= 6.64D-12 2.32D-07. 3 vectors produced by pass 7 Test12= 4.52D-14 1.00D-09 XBig12= 6.63D-15 8.23D-09. 1 vectors produced by pass 8 Test12= 4.52D-14 1.00D-09 XBig12= 1.86D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 887 with 150 vectors. Isotropic polarizability for W= 0.000000 335.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT20701.500S 2025-11-28T12:55:41.000 -14.47410 -14.40335 -14.39640 -14.37815 -14.33685 -10.28215 -10.27870 -10.27528 -10.27444 -10.27034 -10.25335 -10.25309 -10.24933 -10.24463 -10.24119 -10.24102 -10.23576 -10.23533 -10.22693 -10.20952 -10.19677 -10.19560 -10.19354 -10.16936 -1.22682 -1.10223 -1.04103 -1.01079 -0.99426 -0.98573 -0.97976 -0.93310 -0.89628 -0.89266 -0.86033 -0.82868 -0.81717 -0.78011 -0.76537 -0.74336 -0.74050 -0.72293 -0.69197 -0.66132 -0.64603 -0.63892 -0.62774 -0.60727 -0.59676 -0.59070 -0.56994 -0.56554 -0.55535 -0.54933 -0.53888 -0.52248 -0.51683 -0.51180 -0.49643 -0.48893 -0.48325 -0.48107 -0.47578 -0.47344 -0.46226 -0.45438 -0.45343 -0.45130 -0.44387 -0.43550 -0.42850 -0.42558 -0.41759 -0.40678 -0.40307 -0.39488 -0.39380 -0.38772 -0.38337 -0.37943 -0.37538 -0.37118 -0.36840 -0.36445 -0.36166 -0.35603 -0.34977 -0.30846 -0.30671 -0.29757 -0.29628 -0.28092 -0.27862 -0.26074 -0.23427 -0.22205 -0.21013 -0.20549 -0.20115 -0.18865 -0.04611 -0.03000 -0.01242 0.00964 0.01755 0.05343 0.06145 0.07055 0.07461 0.08213 0.09625 0.10215 0.10673 0.11245 0.11776 0.12268 0.12639 0.12997 0.13682 0.13923 0.14483 0.14647 0.15260 0.15973 0.16056 0.16960 0.17096 0.17513 0.17921 0.18268 0.18821 0.18961 0.19580 0.20775 0.21085 0.21893 0.22893 0.23261 0.23857 0.24548 0.25460 0.26027 0.27101 0.28474 0.29074 0.29488 0.31107 0.31738 0.33170 0.35416 0.36245 0.36604 0.38116 0.38330 0.40717 0.42542 0.43805 0.45500 0.45646 0.47489 0.48375 0.48595 0.48812 0.49411 0.49772 0.50319 0.50779 0.51189 0.51719 0.52410 0.53100 0.54328 0.54814 0.55213 0.55651 0.56158 0.56825 0.57196 0.57910 0.58210 0.58696 0.59066 0.59635 0.60157 0.60538 0.62348 0.62609 0.62835 0.63697 0.64077 0.64590 0.65681 0.65986 0.66058 0.66393 0.66826 0.67580 0.69084 0.69212 0.69860 0.70940 0.71370 0.72901 0.73905 0.74555 0.75136 0.76739 0.77003 0.77656 0.78298 0.78867 0.78971 0.79359 0.79955 0.80209 0.80765 0.81054 0.81664 0.82049 0.82581 0.82948 0.83925 0.84363 0.84640 0.84880 0.85680 0.85827 0.87102 0.87669 0.88058 0.88439 0.89117 0.89690 0.89794 0.90692 0.91390 0.91744 0.91990 0.93246 0.93486 0.94156 0.95637 0.95989 0.96976 0.98506 0.99561 1.00811 1.01406 1.02242 1.02685 1.02959 1.03242 1.04120 1.06474 1.07555 1.08787 1.09837 1.12159 1.12290 1.14487 1.16786 1.17593 1.18654 1.20345 1.21091 1.21456 1.22564 1.23882 1.25066 1.25394 1.25998 1.27682 1.28737 1.28895 1.30703 1.31041 1.32698 1.33191 1.34838 1.34971 1.37101 1.37494 1.38358 1.39140 1.40086 1.40636 1.41007 1.42091 1.42582 1.44199 1.45423 1.46716 1.46892 1.48199 1.50431 1.51185 1.51747 1.53299 1.54757 1.55557 1.56242 1.58649 1.58950 1.59597 1.60574 1.60928 1.61792 1.62059 1.64740 1.64951 1.68376 1.68435 1.69225 1.69766 1.70484 1.71504 1.72553 1.73294 1.73583 1.74190 1.74747 1.75359 1.76307 1.77675 1.78429 1.79072 1.80226 1.81889 1.82748 1.82937 1.83555 1.84038 1.84691 1.85149 1.85545 1.86008 1.86837 1.87694 1.88455 1.89332 1.89805 1.91342 1.91963 1.92394 1.92683 1.93742 1.94047 1.94315 1.94998 1.95374 1.96673 1.97023 1.97218 1.98198 1.98688 2.00468 2.01930 2.02315 2.02654 2.02888 2.04007 2.04359 2.05631 2.06114 2.06408 2.07237 2.07400 2.08455 2.09593 2.10108 2.10937 2.11422 2.12400 2.12613 2.13440 2.13627 2.13934 2.14485 2.16386 2.17777 2.18464 2.20348 2.21151 2.22403 2.23632 2.24184 2.26290 2.26639 2.27769 2.28352 2.28820 2.29504 2.30090 2.31312 2.31515 2.32445 2.33034 2.33756 2.34795 2.35527 2.37135 2.37648 2.38119 2.39527 2.39839 2.40140 2.41355 2.42054 2.43281 2.45959 2.46524 2.47410 2.47931 2.48899 2.49400 2.50095 2.51827 2.53080 2.54129 2.54608 2.55200 2.56070 2.56894 2.57745 2.58296 2.58439 2.59815 2.60699 2.61251 2.61944 2.63365 2.63866 2.65106 2.65539 2.67348 2.68116 2.68222 2.69765 2.70985 2.71725 2.72580 2.73630 2.74508 2.74763 2.75805 2.76793 2.77163 2.78118 2.78919 2.79110 2.80027 2.81053 2.81989 2.83696 2.83926 2.84106 2.84458 2.85158 2.87646 2.88449 2.90576 2.91260 2.92327 2.93408 2.94493 2.96336 2.97944 3.00038 3.00965 3.03700 3.04792 3.06526 3.07667 3.08131 3.15061 3.15427 3.16163 3.18520 3.20995 3.23487 3.24477 3.24996 3.25949 3.27909 3.28460 3.30034 3.32876 3.34297 3.37101 3.38753 3.39132 3.39808 3.40337 3.43016 3.43990 3.46268 3.48666 3.52516 3.58282 3.61831 3.66249 3.84487 3.90852 4.00455 4.04024 4.08455 4.12521 4.13293 4.18808 4.22199 4.25934 4.27399 4.31167 4.33172 4.38933 4.40679 4.42327 4.45296 4.47666 4.49433 4.55086 4.57228 4.59135 4.63294 4.64445 4.65852 4.73457 4.85851 4.90499 5.71583 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 F O O O O N H N N N N 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 -0.303090 -0.396769 -0.597807 -0.649793 -0.669928 -0.477125 0.372736 -0.568845 -0.530539 -0.259939 -0.640119 -0.079054 -0.043951 -0.050399 -0.013432 0.296118 -0.023602 0.059423 -0.253140 -0.212775 0.507416 0.489672 0.007650 0.314839 0.101835 -0.147592 -0.095130 0.341063 0.476668 -0.065505 0.197689 0.198880 0.199825 0.196856 0.153939 0.143566 0.376525 0.168239 0.158560 0.138118 0.134236 0.137576 0.131218 0.128440 0.133877 0.125468 0.136662 0.125836 0.125604 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F O O O O N N N N N C C C C C C C C C C C C C C C C C C C -0.303090 -0.396769 -0.597807 -0.649793 -0.669928 0.272136 -0.568845 -0.530539 -0.259939 -0.640119 -0.079054 0.352618 0.346282 0.284073 0.296118 0.303196 0.197541 0.018672 0.046883 0.507416 0.489672 0.007650 0.314839 0.235712 -0.022124 -0.095130 0.341063 0.476668 0.322598 -0.00000 465.969 0.606 355.541 3.027 -25.431 183.936 489.951 -10.045 434.314 2.368 -38.729 221.461 -6.3516 0.0004 0.0008 0.0010 1.2451 6.3742 16.0134 24.4230 35.1996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6841 24.3527 35.0049 48.1332 51.9090 55.6323 61.8386 69.8300 72.1024 91.3727 110.2458 114.4224 138.7006 148.2449 159.4042 169.6566 184.9537 202.3128 221.6127 236.9602 256.1760 285.4224 285.9446 297.1446 321.5384 340.1477 359.2195 380.7645 382.9716 396.0659 414.9327 419.1812 457.0677 459.7422 491.3996 526.6081 535.0790 546.1857 561.7378 583.0953 637.0385 665.2672 686.7946 715.2030 720.7224 733.4394 748.7348 762.4399 767.7172 787.7573 802.9791 810.3938 830.8646 835.7279 850.2533 857.0128 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