Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 92 92 459 (6D, 7F) 6-31G(d,p) 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 123 C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] C1[X(C16H19N3O4S)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 330.25389999999976 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5402,.6609,1.0826;-2.1304,-2.1944,-1.8722;-4.7937,1.6026,-.7951;-4.9959,-.5119,.032;1.8502,-2.0152,1.6262;-2.3674,-.8786,.0727;.6507,-1.7828,-.3445;4.189,-2.1792,.1652;-1.3242,-.9926,1.0963;-2.1535,1.4644,.6124;-2.8079,.4391,-.3384;-.6744,-2.0731,.2212;-1.8408,-1.8263,-.7564;-2.9419,1.7308,1.9019;-1.8616,2.7834,-.1053;-4.3033,.4262,-.3336;1.8202,-1.7785,.4196;3.0615,-1.4271,-.3931;3.3056,.0677,-.3871;2.7331,.8483,-1.3755;4.0955,.6182,.6063;2.9578,2.2249,-1.3702;4.3202,1.9949,.6116;3.7513,2.7983,-.3766;.7655,-1.5718,-1.3255;4.1462,-2.1507,1.1739;4.1412,-3.1386,-.1468;5.0564,-1.7665,-.1468;-1.5299,-1.3545,2.1037;-2.5082,.6676,-1.3612;-.3799,-3.0431,.6219;-3.2216,.7818,2.3594;-2.3227,2.2999,2.5953;-3.8413,2.2999,1.6668;-1.6881,3.5674,.6318;-.9754,2.669,-.7295;-2.7133,3.0536,-.7295;2.9627,-1.7238,-1.4373;2.1153,.3864,-2.1456;4.5335,-.0221,1.372;2.5133,2.8526,-2.1425;4.9404,2.4429,1.388;3.9268,3.8741,-.3724; g16 Output=mol.log NProcShared=52 Mem=64Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) In 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7//1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 16 17 9 11 13 12 17 25 18 26 27 28 12 29 11 14 15 16 30 13 31 32 33 34 35 36 37 18 19 38 20 21 22 39 23 40 24 41 24 42 43 1.83 1.8626 1.2101 1.3555 1.222 1.23 1.466 1.4489 1.3649 1.4698 1.397 1.01 1.4658 1.01 1.01 1.01 1.5348 1.09 1.5439 1.5347 1.5297 1.4955 1.09 1.5418 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.5247 1.5146 1.09 1.3835 1.3834 1.3948 1.09 1.3949 1.09 1.3949 1.09 1.3949 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 12 12 17 18 18 18 26 26 27 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 32 32 33 10 10 10 35 35 36 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 13 13 17 25 25 26 27 28 27 28 28 6 12 29 12 29 29 11 14 15 14 15 15 10 16 30 16 30 30 9 13 31 13 31 31 6 12 12 32 33 34 33 34 34 35 36 37 36 37 37 4 11 11 7 18 18 17 19 38 19 38 38 20 21 21 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 91.1801 119.0243 95.4859 125.1988 123.0142 121.1701 115.8157 109.4712 109.4712 109.4715 109.4711 109.4713 109.4711 103.2603 116.7732 112.8155 87.5876 122.467 111.91 103.6573 107.9218 108.9725 114.5186 111.3812 110.0329 107.4797 107.1726 111.9165 115.3158 108.7913 106.247 117.5241 113.9789 94.2251 85.9021 122.0916 125.4445 132.7652 135.8081 91.0236 109.4712 109.4712 109.471 109.4715 109.4712 109.4711 109.4713 109.4711 109.4712 109.4711 109.4709 109.4717 124.2658 110.6825 125.0516 123.8069 123.1878 112.9987 107.755 112.3899 107.1528 110.8883 111.9665 106.6823 119.165 119.1822 121.6528 119.1749 120.014 120.8111 119.172 120.0095 120.8185 120.0035 119.9967 119.9998 120.0036 120.0005 119.9959 119.9932 120.0038 120.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 25 25 25 12 12 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 30 30 7 7 9 9 31 31 5 5 5 7 7 7 8 8 17 17 38 38 18 18 21 21 18 18 20 20 19 19 39 39 19 19 40 40 20 20 41 41 21 21 42 42 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 12 29 11 14 15 1 12 29 1 12 29 10 16 30 10 16 30 2 12 2 12 9 13 31 9 13 31 5 18 5 18 17 19 38 17 19 38 17 19 38 7 13 31 7 13 31 7 13 31 6 16 30 6 16 30 6 16 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 4 3 4 3 4 2 6 2 6 2 6 8 19 38 8 19 38 20 21 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 31.3689 125.4095 -102.8554 -36.4062 85.4256 -155.109 -18.9677 -135.9221 109.5042 116.7185 -0.2358 -114.8096 -8.0852 -132.5947 111.3029 -129.7664 105.7242 -10.3782 -173.1497 0.2346 -41.5271 131.8572 73.4856 171.7411 -56.2473 -106.5142 -8.2588 123.7528 0.0069 -179.0841 -179.9932 0.9158 -42.5067 79.9603 -163.1629 77.493 -160.04 -43.1632 -162.507 -40.04 76.8368 11.5321 -103.4357 126.6729 115.1762 0.2084 -129.683 -120.6175 124.4146 -5.4768 30.5524 149.9846 -90.8139 -86.7629 32.6692 151.8707 147.581 -92.9869 26.2147 -66.2117 53.7886 173.7884 48.6395 168.6398 -71.3604 174.9969 -65.0028 54.997 -83.1295 36.8703 156.8708 163.1214 -76.8787 43.1218 35.0155 155.0154 -84.9841 -175.9195 3.9618 64.4792 -115.6396 -56.1192 123.762 54.4345 -118.5962 172.807 -0.2236 -60.1222 126.8472 34.3438 -89.0431 151.9288 -146.5587 90.0544 -28.9737 149.3073 -30.6821 -90.0136 89.997 32.1499 -147.8396 -179.9977 0.0025 -0.0085 179.9917 179.9983 -0.0016 0.0091 -179.9907 -0.0001 -179.9999 179.9997 -0.0001 -0.0012 179.999 179.9987 -0.0011 0.0078 -179.9921 -179.9923 0.0078 -0.0072 179.9927 179.9926 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 459 A 459 A 829 459 2331.3720819582 43 1.00e+00 60 F Berny optimization. local minimum Step number 128 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00288 0.00340 0.00385 0.00398 0.00420 0.00560 0.00709 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1.81852 2.06397 1.94638 1.54410 2.01520 2.02955 1.83644 1.89082 1.90581 1.96072 1.93700 1.92960 1.85940 2.01460 1.86389 1.95698 1.89416 1.87007 2.07502 2.03614 1.89223 1.46420 1.97815 1.99253 2.30989 2.36504 1.60594 1.95505 1.92805 1.90390 1.89499 1.88476 1.89575 1.94558 1.94477 1.87817 1.89751 1.90291 1.89383 2.25224 1.97932 2.05158 2.18493 2.08417 2.01402 1.81764 1.95110 1.87367 1.97498 1.91589 1.92542 2.08855 2.10403 2.09059 2.09496 2.09346 2.09477 2.09365 2.10069 2.08883 2.09553 2.08902 2.09863 2.09631 2.08883 2.09803 2.09531 2.09445 2.09343 0.59596 2.27163 -1.58917 -0.61308 1.48730 -2.69328 -0.45929 -2.53273 1.68135 1.89844 -0.17501 -2.24411 0.00059 -2.18428 2.02235 -2.08858 2.00974 -0.06682 -2.90003 0.17538 -0.62627 2.44915 2.32444 -2.24639 0.03195 -0.79257 0.91978 -3.08507 0.00139 -3.12767 3.11804 -0.01102 -0.20118 1.93709 -2.23230 1.85883 -2.28608 -0.17229 -2.29054 -0.15227 1.96152 0.36178 -1.68295 2.61553 2.19987 0.15514 -1.82957 -2.02721 2.21125 0.22654 0.44519 2.66478 -1.55614 -1.60844 0.61115 2.67342 2.50445 -1.55914 0.50313 -1.09458 1.02036 3.10296 0.92649 3.04143 -1.15915 3.10087 -1.06738 1.01523 -1.16471 0.95863 3.03277 3.10182 -1.05802 1.01611 0.91397 3.03731 -1.17173 -2.95551 0.19514 1.19414 -1.93840 -0.88236 2.26828 0.82323 -2.24857 2.90608 -0.16572 -1.40709 1.80429 0.18010 -1.94239 2.18153 -2.97324 1.18745 -0.97182 1.93407 -1.20083 -2.30347 0.84482 -0.14945 2.99884 -3.13395 0.00745 0.00100 -3.14078 3.12770 -0.01916 -0.00719 3.12914 0.00471 -3.13924 -3.13669 0.00254 0.00768 -3.14076 -3.12868 0.00606 -0.00424 3.14028 3.13972 0.00106 -0.00197 3.13669 -3.13668 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000078 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.322945e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 16 17 9 11 13 12 17 25 18 26 27 28 12 29 11 14 15 16 30 13 31 32 33 34 35 36 37 18 19 38 20 21 22 39 23 40 24 41 24 42 43 1.8376 1.8971 1.2126 1.2601 1.2511 1.2334 1.4711 1.4677 1.3783 1.438 1.3439 1.0132 1.5169 1.0414 1.0229 1.0225 1.5611 1.0911 1.5712 1.5372 1.5301 1.5706 1.0958 1.5582 1.0903 1.0933 1.0929 1.0938 1.0942 1.0938 1.0934 1.5495 1.515 1.0903 1.4 1.4034 1.3956 1.0859 1.3936 1.0866 1.3957 1.0852 1.3975 1.0852 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 12 12 17 18 18 18 26 26 27 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 32 32 33 10 10 10 35 35 36 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 13 13 17 25 25 26 27 28 27 28 28 6 12 29 12 29 29 11 14 15 14 15 15 10 16 30 16 30 30 9 13 31 13 31 31 6 12 12 32 33 34 33 34 34 35 36 37 36 37 37 4 11 11 7 18 18 17 19 38 19 38 38 20 21 21 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 89.646 118.8165 94.0064 125.8242 123.0334 117.7059 119.246 105.4153 112.5194 112.1794 108.4621 110.0052 108.1782 104.1934 118.2565 111.5191 88.4707 115.4625 116.2849 105.22 108.336 109.195 112.341 110.982 110.5582 106.5356 115.4281 106.7932 112.1265 108.5274 107.1472 118.8897 116.662 108.417 83.8923 113.3397 114.1633 132.3471 135.507 92.0135 112.016 110.4689 109.0853 108.5748 107.9887 108.6187 111.4733 111.4271 107.6114 108.7194 109.0285 108.5083 129.044 113.4067 117.5468 125.1871 119.4143 115.3948 104.1434 111.7896 107.3536 113.1582 109.7722 110.3182 119.6649 120.5522 119.7818 120.0322 119.9464 120.0214 119.9574 120.3608 119.681 120.0648 119.6923 120.2428 120.1095 119.6812 120.2081 120.0524 120.003 119.9445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 25 25 25 12 12 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 30 30 7 7 9 9 31 31 5 5 5 7 7 7 8 8 17 17 38 38 18 18 21 21 18 18 20 20 19 19 39 39 19 19 40 40 20 20 41 41 21 21 42 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 12 29 11 14 15 1 12 29 1 12 29 10 16 30 10 16 30 2 12 2 12 9 13 31 9 13 31 5 18 5 18 17 19 38 17 19 38 17 19 38 7 13 31 7 13 31 7 13 31 6 16 30 6 16 30 6 16 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 4 3 4 3 4 2 6 2 6 2 6 8 19 38 8 19 38 20 21 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 34.1458 130.1545 -91.0526 -35.1269 85.216 -154.3134 -26.3152 -145.1149 96.3343 108.7725 -10.0271 -128.5779 0.0339 -125.1498 115.872 -119.6667 115.1497 -3.8286 -166.1599 10.0486 -35.8828 140.3257 133.1818 -128.7075 1.8316 -45.4101 52.7005 -176.7604 0.0794 -179.2027 178.6507 -0.6314 -11.5259 110.988 -127.9005 106.504 -130.982 -9.8705 -131.2377 -8.7237 112.3878 20.7285 -96.4257 149.859 126.043 8.8888 -104.8265 -116.1507 126.695 12.9797 25.5075 152.6806 -89.1601 -92.157 35.0161 153.1755 143.4946 -89.3323 28.827 -62.7149 58.4623 177.7867 53.084 174.2611 -66.4145 177.6666 -61.1562 58.1682 -66.7329 54.9255 173.7649 177.7212 -60.6204 58.219 52.3668 174.0252 -67.1354 -169.338 11.1806 68.4194 -111.062 -50.5556 129.963 47.1679 -128.8334 166.5061 -9.4951 -80.6203 103.3785 10.3186 -111.2914 124.992 -170.3549 68.0351 -55.6815 110.8149 -68.8016 -131.9783 48.4053 -8.5619 171.8217 -179.5622 0.427 0.0573 -179.9535 179.204 -1.0977 -0.412 179.2863 0.2699 -179.8654 -179.7193 0.1454 0.44 -179.9523 -179.2603 0.3474 -0.2432 179.9248 179.8928 0.0608 -0.1128 179.7193 -179.7184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.25389999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5402,.6609,1.0826;-2.1304,-2.1944,-1.8722;-4.7937,1.6026,-.7951;-4.9959,-.5119,.032;1.8502,-2.0152,1.6262;-2.3674,-.8786,.0727;.6507,-1.7828,-.3445;4.189,-2.1792,.1652;-1.3242,-.9926,1.0963;-2.1535,1.4644,.6124;-2.8079,.4391,-.3384;-.6744,-2.0731,.2212;-1.8408,-1.8263,-.7564;-2.9419,1.7308,1.9019;-1.8616,2.7834,-.1053;-4.3033,.4262,-.3336;1.8202,-1.7785,.4196;3.0615,-1.4271,-.3931;3.3056,.0677,-.3871;2.7331,.8483,-1.3755;4.0955,.6182,.6063;2.9578,2.2249,-1.3702;4.3202,1.9949,.6116;3.7513,2.7983,-.3766;.7655,-1.5718,-1.3255;4.1462,-2.1507,1.1739;4.1412,-3.1386,-.1468;5.0564,-1.7665,-.1468;-1.5299,-1.3545,2.1037;-2.5082,.6676,-1.3612;-.3799,-3.0431,.6219;-3.2216,.7818,2.3594;-2.3227,2.2999,2.5953;-3.8413,2.2999,1.6668;-1.6881,3.5674,.6318;-.9754,2.669,-.7295;-2.7133,3.0536,-.7295;2.9627,-1.7238,-1.4373;2.1153,.3864,-2.1456;4.5335,-.0221,1.372;2.5133,2.8526,-2.1425;4.9404,2.4429,1.388;3.9268,3.8741,-.3724; 0.000000 4.405941 0.000000 4.743924 4.761357 0.000000 4.725726 3.829866 2.279493 0.000000 3.629191 5.302461 7.943084 7.188217 0.000000 2.593958 2.360113 3.577200 2.654268 4.636094 0.000000 3.070265 3.199656 6.426933 5.800089 2.318721 3.178138 0.000000 5.592238 6.639732 9.793523 9.335953 2.762499 6.684796 3.596734 0.000000 1.830002 3.302465 4.727567 3.852945 3.376880 1.465953 2.569154 5.715797 0.000000 1.862643 4.422735 2.995131 3.510251 5.400465 2.413851 4.395851 7.328241 2.637944 0.000000 2.685312 3.121998 2.346425 2.414320 5.619710 1.448923 4.110814 7.487704 2.511871 1.543859 0.000000 2.869630 2.552836 5.613579 4.598750 2.889807 2.077289 1.469755 4.864880 1.534770 3.854177 3.343071 0.000000 3.355539 1.210114 4.525314 3.507688 4.397266 1.364863 2.525693 6.110022 2.096289 3.577723 2.498408 1.541785 0.000000 2.753925 5.505412 3.274051 3.570034 6.088740 3.238054 5.504405 8.315886 3.268463 1.534716 2.589477 4.736662 4.575144 0.000000 2.768070 5.288921 3.235324 4.549911 6.308892 3.701049 5.217188 7.830091 3.998852 1.529725 2.538811 5.010154 4.655502 2.510750 0.000000 4.027608 3.735817 1.355504 1.222043 6.904116 2.369661 5.424197 8.896970 3.596199 2.567959 1.495463 4.441083 3.363989 2.924526 3.401531 0.000000 3.458573 4.586127 7.526686 6.943611 1.229964 4.297226 1.396996 2.415884 3.311014 5.132627 5.187641 2.519758 3.845541 6.098360 5.885754 6.551738 0.000000 4.416976 5.452734 8.428811 8.120345 2.427073 5.476384 2.437384 1.465814 4.652039 6.047150 6.159184 3.840785 4.931926 7.161017 6.484447 7.594639 1.524726 0.000000 4.159577 6.072291 8.253547 8.332256 3.241919 5.769734 3.236458 2.476689 4.975918 5.722896 6.124965 4.559984 5.496276 6.858329 5.844176 7.617529 2.503125 1.514611 0.000000 4.097788 5.758330 7.586735 7.972994 4.241385 5.576250 3.510276 3.695830 5.095134 5.311326 5.652053 4.763936 5.334541 6.612547 5.144831 7.125633 3.309962 2.500080 1.383484 0.000000 4.660300 7.267428 9.052670 9.179352 3.607820 6.655390 4.305284 2.833506 5.675203 6.306036 6.970041 5.490295 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O O O N N N 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 0.052322 -0.508752 -0.733214 -0.597457 -0.538154 -0.408199 -0.542160 -0.493908 -0.054218 -0.127492 0.014894 -0.012651 0.563084 -0.300160 -0.320332 0.525657 0.656665 -0.197003 0.130441 -0.109497 -0.123626 -0.102038 -0.101462 -0.085029 0.302608 0.371875 0.394399 0.380980 0.164857 0.130981 0.153327 0.110544 0.115697 0.122174 0.111420 0.113653 0.132544 0.209401 0.121077 0.113544 0.122147 0.121805 0.119255 -0.00000 -88.87802 -19.16568 -19.14388 -19.06101 -19.05927 -14.46986 -14.40147 -14.36713 -10.33438 -10.30090 -10.29041 -10.26268 -10.25739 -10.24750 -10.23844 -10.22823 -10.21732 -10.21229 -10.21178 -10.20668 -10.20609 -10.20548 -10.17694 -10.17584 -7.93912 -5.90381 -5.90090 -5.89399 -1.08593 -1.05717 -1.01419 -0.99601 -0.98337 -0.95774 -0.90678 -0.87728 -0.82958 -0.80901 -0.77898 -0.76313 -0.73823 -0.72535 -0.68891 -0.68296 -0.63518 -0.63074 -0.62627 -0.61895 -0.59836 -0.58853 -0.57736 -0.55149 -0.53620 -0.51615 -0.51180 -0.50115 -0.49562 -0.48358 -0.48145 -0.47773 -0.46139 -0.45457 -0.44621 -0.44064 -0.43564 -0.43102 -0.42272 -0.41462 -0.41358 -0.39817 -0.39401 -0.38546 -0.38297 -0.38075 -0.36562 -0.36502 -0.36274 -0.35884 -0.35849 -0.34336 -0.32919 -0.31879 -0.31177 -0.30800 -0.27113 -0.26931 -0.26413 -0.26318 -0.23853 -0.22134 -0.20681 -0.20334 -0.03642 -0.02512 -0.01392 -0.00159 0.00628 0.04212 0.05524 0.07502 0.07846 0.08738 0.09386 0.09882 0.11122 0.11428 0.12031 0.12900 0.13588 0.13916 0.14579 0.14776 0.15434 0.16117 0.16380 0.16728 0.17606 0.17843 0.19009 0.19132 0.19375 0.20135 0.20714 0.21815 0.22271 0.23284 0.24955 0.25324 0.25855 0.27038 0.28498 0.29130 0.29895 0.30338 0.31483 0.32645 0.33435 0.34812 0.35946 0.37442 0.38823 0.39900 0.41630 0.42181 0.43675 0.45271 0.47948 0.48551 0.49283 0.50883 0.51036 0.52021 0.52649 0.53017 0.53275 0.53971 0.54786 0.55111 0.55822 0.56041 0.56926 0.57525 0.58070 0.58887 0.59401 0.59895 0.60036 0.60476 0.60687 0.62478 0.62763 0.64467 0.65042 0.65813 0.66884 0.67559 0.67952 0.68675 0.69070 0.69722 0.71271 0.71776 0.72646 0.73510 0.74389 0.74610 0.75590 0.75720 0.77537 0.77807 0.78233 0.79000 0.80266 0.80579 0.81152 0.82025 0.82278 0.82571 0.84001 0.84381 0.84510 0.84816 0.85777 0.85936 0.86563 0.87742 0.88367 0.88695 0.89254 0.89871 0.90184 0.91595 0.92623 0.92790 0.93509 0.93609 0.94469 0.95546 0.95790 0.96763 0.97652 0.98099 0.98970 0.99718 1.00646 1.01022 1.02613 1.04006 1.05667 1.06366 1.07507 1.08585 1.08976 1.10468 1.10612 1.10954 1.13227 1.14484 1.14932 1.15606 1.17533 1.19047 1.19736 1.20942 1.23071 1.24061 1.26913 1.27714 1.28655 1.30363 1.32539 1.33511 1.35666 1.36005 1.38319 1.38629 1.39890 1.40494 1.41153 1.42105 1.43370 1.44980 1.47871 1.48333 1.49982 1.51063 1.51897 1.54432 1.56914 1.57984 1.58553 1.59068 1.63397 1.64901 1.65694 1.67581 1.68873 1.70258 1.70781 1.72463 1.73639 1.75243 1.76232 1.76369 1.77331 1.77947 1.78688 1.79990 1.80585 1.81791 1.82956 1.83583 1.84457 1.85081 1.85841 1.86043 1.87356 1.88120 1.88970 1.89475 1.90334 1.91306 1.91494 1.92462 1.92665 1.93225 1.94714 1.95064 1.96166 1.96618 1.97179 1.97737 1.98183 1.98789 1.98911 1.99835 2.01665 2.01932 2.03572 2.04100 2.04916 2.06576 2.07202 2.07674 2.10041 2.10953 2.11240 2.12903 2.13996 2.14455 2.15640 2.17029 2.17371 2.18522 2.18722 2.19464 2.21095 2.23269 2.23538 2.25262 2.27484 2.27829 2.29508 2.31176 2.31775 2.33295 2.34363 2.35179 2.36300 2.36882 2.38255 2.38735 2.40260 2.43067 2.43525 2.43718 2.45632 2.45883 2.46558 2.48164 2.49166 2.49750 2.50840 2.51584 2.52094 2.53567 2.54749 2.55830 2.56022 2.57051 2.58477 2.58737 2.59799 2.60384 2.62229 2.62456 2.64566 2.65129 2.65664 2.66179 2.67299 2.69079 2.70643 2.71176 2.72076 2.73185 2.73914 2.75547 2.76302 2.76724 2.77599 2.78744 2.79034 2.84457 2.85197 2.85938 2.87287 2.89069 2.90385 2.91103 2.91802 2.92317 2.93145 2.93693 2.96359 2.99809 3.01285 3.03734 3.04670 3.05493 3.07137 3.10714 3.14550 3.15078 3.17739 3.19664 3.21146 3.23047 3.23918 3.25218 3.29799 3.31764 3.33679 3.34396 3.38461 3.41817 3.42478 3.43381 3.43559 3.45062 3.48369 3.49297 3.49606 3.50940 3.88178 3.91146 3.96721 4.02962 4.11807 4.14185 4.15795 4.16645 4.19576 4.21389 4.22632 4.26528 4.38287 4.40435 4.41084 4.43616 4.48501 4.50298 4.57282 4.61083 4.64877 4.67489 4.78306 4.81985 4.88017 1-A. 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 S O O O O N N N 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 0.028705 -0.516810 -0.651555 -0.645039 -0.553433 -0.419589 -0.493746 -0.512698 -0.065448 -0.131268 0.016027 -0.053844 0.573962 -0.300381 -0.315468 0.531588 0.655639 -0.156729 0.095294 -0.116304 -0.118583 -0.095216 -0.093282 -0.085566 0.311711 0.368639 0.383888 0.372725 0.163092 0.113135 0.179742 0.113908 0.113038 0.125528 0.112001 0.114397 0.133129 0.206313 0.125450 0.125210 0.120799 0.121397 0.119642 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 40.8595 -0.4889 -1.7728 40.9009 -177.0216 -136.2443 -141.5429 -44.5631 -13.2603 4.0021 -25.4187 15.3586 10.0600 -44.5631 -13.2603 4.0021 1089.7654 -8.0514 -2.7488 146.3591 -76.7274 -36.2695 60.5549 4.7172 -9.5628 18.3430 -11812.1102 -2440.6302 -779.0668 -1048.2346 -180.2544 -213.1820 10.6603 -30.2303 1.3218 -1578.9792 -1757.1349 -569.7323 197.4453 -83.9698 -29.6795 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8693,1.3976,.5087;-1.9618,-2.3358,-1.2234;-5.6224,.7389,-.1238;-4.9904,-.7893,1.4266;2.1482,-2.8093,.827;-2.3464,-.7668,.5122;.8471,-1.2048,-.1582;4.2347,-2.5035,-.6365;-1.1432,-.2807,1.2051;-2.7465,1.6319,.3663;-3.3129,.2125,.0014;-.3539,-1.4761,.5847;-1.6558,-1.689,-.2444;-3.2741,2.142,1.717;-3.0445,2.6426,-.7432;-4.7917,.021,.4944;1.9905,-1.8875,.0228;3.1814,-1.4349,-.8592;3.696,-.0552,-.5031;3.9159,.8852,-1.5167;3.9613,.2845,.8325;4.3985,2.1555,-1.1982;4.4501,1.5518,1.1443;4.6679,2.4883,.1301;.8237,-.448,-.8314;3.8935,-3.0643,.1719;4.338,-3.1257,-1.4418;5.1512,-2.1036,-.4228;-1.2065,-.2567,2.2941;-3.3203,.1106,-1.0896;-.1445,-2.2727,1.2991;-3.1099,1.419,2.5205;-2.7852,3.081,1.9883;-4.3504,2.3192,1.6367;-2.6888,3.6432,-.4797;-2.5843,2.3443,-1.6896;-4.129,2.6741,-.8794;2.8968,-1.473,-1.911;3.7108,.6255,-2.5509;3.7831,-.4341,1.6277;4.5649,2.8809,-1.988;4.6544,1.8094,2.1785;5.0444,3.4761,.3765; Gaussian 16 GINC-MILES GMALLOCI remark line goes here ES64L-G16RevA.03 123 C1[X(C16H19N3O4S)] 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 0 330.25389999999976 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;6;7;8;2;3;4;5;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8693,1.3976,.5087;-1.9618,-2.3358,-1.2234;-5.6224,.7389,-.1238;-4.9904,-.7893,1.4266;2.1482,-2.8093,.827;-2.3464,-.7668,.5122;.8471,-1.2048,-.1582;4.2347,-2.5035,-.6365;-1.1432,-.2807,1.2051;-2.7465,1.632,.3663;-3.3129,.2125,.0014;-.3539,-1.4761,.5847;-1.6558,-1.689,-.2444;-3.2741,2.142,1.717;-3.0445,2.6426,-.7432;-4.7917,.021,.4944;1.9905,-1.8875,.0228;3.1814,-1.4349,-.8592;3.696,-.0552,-.5031;3.9159,.8852,-1.5167;3.9613,.2845,.8325;4.3985,2.1555,-1.1982;4.4501,1.5518,1.1443;4.6679,2.4883,.1301;.8237,-.448,-.8314;3.8935,-3.0643,.1719;4.338,-3.1257,-1.4418;5.1512,-2.1036,-.4228;-1.2065,-.2567,2.2941;-3.3203,.1106,-1.0896;-.1445,-2.2727,1.2991;-3.1099,1.419,2.5205;-2.7852,3.081,1.9883;-4.3504,2.3192,1.6367;-2.6888,3.6432,-.4797;-2.5843,2.3443,-1.6896;-4.129,2.6741,-.8794;2.8968,-1.473,-1.911;3.7108,.6255,-2.5509;3.7831,-.4341,1.6277;4.5649,2.8809,-1.988;4.6544,1.8094,2.1785;5.0444,3.4761,.3765; remark line goes here Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 16 17 9 11 13 12 17 25 18 26 27 28 12 29 11 14 15 16 30 13 31 32 33 34 35 36 37 18 19 38 20 21 22 39 23 40 24 41 24 42 43 1.8376 1.8971 1.2126 1.2601 1.2511 1.2334 1.4711 1.4677 1.3783 1.438 1.3439 1.0132 1.5169 1.0414 1.0229 1.0225 1.5611 1.0911 1.5712 1.5372 1.5301 1.5706 1.0958 1.5582 1.0903 1.0933 1.0929 1.0938 1.0942 1.0938 1.0934 1.5495 1.515 1.0903 1.4 1.4034 1.3956 1.0859 1.3936 1.0866 1.3957 1.0852 1.3975 1.0852 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 11 12 12 17 18 18 18 26 26 27 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 32 32 33 10 10 10 35 35 36 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 13 13 17 25 25 26 27 28 27 28 28 6 12 29 12 29 29 11 14 15 14 15 15 10 16 30 16 30 30 9 13 31 13 31 31 6 12 12 32 33 34 33 34 34 35 36 37 36 37 37 4 11 11 7 18 18 17 19 38 19 38 38 20 21 21 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 89.646 118.8165 94.0064 125.8242 123.0334 117.7059 119.246 105.4153 112.5194 112.1794 108.4621 110.0052 108.1782 104.1934 118.2565 111.5191 88.4707 115.4625 116.2849 105.22 108.336 109.195 112.341 110.982 110.5582 106.5356 115.4281 106.7932 112.1265 108.5274 107.1472 118.8897 116.662 108.417 83.8923 113.3397 114.1633 132.3471 135.507 92.0135 112.016 110.4689 109.0853 108.5748 107.9887 108.6187 111.4733 111.4271 107.6114 108.7194 109.0285 108.5083 129.044 113.4067 117.5468 125.1871 119.4143 115.3948 104.1434 111.7896 107.3536 113.1582 109.7722 110.3182 119.6649 120.5522 119.7818 120.0322 119.9464 120.0214 119.9574 120.3608 119.681 120.0648 119.6923 120.2428 120.1095 119.6812 120.2081 120.0524 120.003 119.9445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 25 25 25 12 12 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 30 30 7 7 9 9 31 31 5 5 5 7 7 7 8 8 17 17 38 38 18 18 21 21 18 18 20 20 19 19 39 39 19 19 40 40 20 20 41 41 21 21 42 42 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 12 29 11 14 15 1 12 29 1 12 29 10 16 30 10 16 30 2 12 2 12 9 13 31 9 13 31 5 18 5 18 17 19 38 17 19 38 17 19 38 7 13 31 7 13 31 7 13 31 6 16 30 6 16 30 6 16 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 4 3 4 3 4 2 6 2 6 2 6 8 19 38 8 19 38 20 21 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 43 34.1458 130.1545 -91.0526 -35.1269 85.216 -154.3134 -26.3152 -145.1149 96.3343 108.7725 -10.0271 -128.5779 0.0339 -125.1498 115.872 -119.6667 115.1497 -3.8286 -166.1599 10.0486 -35.8828 140.3257 133.1818 -128.7075 1.8316 -45.4101 52.7005 -176.7604 0.0794 -179.2027 178.6507 -0.6314 -11.5259 110.988 -127.9005 106.504 -130.982 -9.8705 -131.2377 -8.7237 112.3878 20.7285 -96.4257 149.859 126.043 8.8888 -104.8265 -116.1507 126.695 12.9797 25.5075 152.6806 -89.1601 -92.157 35.0161 153.1755 143.4946 -89.3323 28.827 -62.7149 58.4623 177.7867 53.084 174.2611 -66.4145 177.6666 -61.1562 58.1682 -66.7329 54.9255 173.7649 177.7212 -60.6204 58.219 52.3668 174.0252 -67.1354 -169.338 11.1806 68.4194 -111.062 -50.5556 129.963 47.1679 -128.8334 166.5061 -9.4951 -80.6203 103.3785 10.3186 -111.2914 124.992 -170.3549 68.0351 -55.6815 110.8149 -68.8016 -131.9783 48.4053 -8.5619 171.8217 -179.5622 0.427 0.0573 -179.9535 179.204 -1.0977 -0.412 179.2863 0.2699 -179.8654 -179.7193 0.1454 0.44 -179.9523 -179.2603 0.3474 -0.2432 179.9248 179.8928 0.0608 -0.1128 179.7193 -179.7184 0.1137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00242 0.00275 0.00316 0.00363 0.00409 0.00434 0.00486 0.00590 0.01021 0.01388 0.01458 0.01524 0.01752 0.01781 0.01838 0.02162 0.02406 0.02571 0.02713 0.02743 0.02820 0.02834 0.03467 0.03610 0.03961 0.04062 0.04230 0.04376 0.04519 0.04546 0.04600 0.04751 0.04785 0.04854 0.05011 0.05150 0.05512 0.05640 0.05855 0.06045 0.06085 0.06601 0.07252 0.07412 0.08226 0.09671 0.10940 0.10947 0.11619 0.11798 0.12027 0.12190 0.12285 0.12419 0.12546 0.12642 0.13002 0.13254 0.13553 0.14546 0.14607 0.14617 0.15162 0.15616 0.15811 0.16463 0.17148 0.17258 0.17722 0.18067 0.18533 0.18832 0.18961 0.19329 0.19603 0.20172 0.20578 0.22162 0.22602 0.22911 0.23584 0.25295 0.26687 0.27888 0.29142 0.29591 0.29774 0.30594 0.31815 0.33166 0.33865 0.33953 0.34073 0.34183 0.34301 0.34393 0.34620 0.34750 0.34893 0.35008 0.35036 0.35881 0.36139 0.36196 0.36285 0.36446 0.36661 0.38166 0.41615 0.41808 0.42030 0.43777 0.44061 0.46084 0.47034 0.47104 0.51087 0.52682 0.58664 0.76385 0.79076 0.85003 Angle between quadratic step and forces= 80.42 degrees. 1 2 0.00000846 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 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 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 3.47248 3.58499 2.29149 2.38116 2.36415 2.33087 2.77999 2.77359 2.60462 2.71746 2.53963 1.91467 2.86655 1.96796 1.93305 1.93226 2.95000 2.06185 2.96912 2.90484 2.89140 2.96791 2.07076 2.94451 2.06032 2.06607 2.06519 2.06693 2.06779 2.06706 2.06629 2.92821 2.86294 2.06031 2.64561 2.65210 2.63739 2.05204 2.63356 2.05330 2.63743 2.05073 2.64097 2.05067 2.05124 1.56462 2.07374 1.64072 2.19605 2.14734 2.05436 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1.81764 1.95110 1.87367 1.97498 1.91589 1.92542 2.08855 2.10403 2.09059 2.09496 2.09346 2.09477 2.09365 2.10069 2.08883 2.09553 2.08902 2.09863 2.09631 2.08883 2.09803 2.09531 2.09445 2.09343 0.59596 2.27163 -1.58917 -0.61308 1.48730 -2.69328 -0.45929 -2.53273 1.68135 1.89844 -0.17501 -2.24411 0.00059 -2.18428 2.02235 -2.08858 2.00974 -0.06682 -2.90004 0.17538 -0.62627 2.44915 2.32445 -2.24638 0.03196 -0.79256 0.91979 -3.08506 0.00139 -3.12767 3.11804 -0.01102 -0.20117 1.93710 -2.23229 1.85884 -2.28608 -0.17228 -2.29054 -0.15227 1.96153 0.36178 -1.68295 2.61553 2.19987 0.15514 -1.82957 -2.02721 2.21125 0.22654 0.44519 2.66478 -1.55614 -1.60844 0.61115 2.67342 2.50445 -1.55914 0.50313 -1.09458 1.02036 3.10296 0.92649 3.04143 -1.15915 3.10087 -1.06738 1.01523 -1.16471 0.95863 3.03277 3.10182 -1.05802 1.01611 0.91397 3.03731 -1.17173 -2.95551 0.19514 1.19414 -1.93840 -0.88236 2.26828 0.82323 -2.24857 2.90608 -0.16572 -1.40709 1.80429 0.18010 -1.94239 2.18153 -2.97325 1.18744 -0.97182 1.93407 -1.20082 -2.30347 0.84482 -0.14944 2.99884 -3.13395 0.00745 0.00100 -3.14078 3.12770 -0.01916 -0.00719 3.12914 0.00471 -3.13924 -3.13669 0.00254 0.00768 -3.14076 -3.12868 0.00606 -0.00424 3.14028 3.13972 0.00106 -0.00197 3.13669 -3.13668 0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000049 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.669974e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 9 10 13 16 16 17 9 11 13 12 17 25 18 26 27 28 12 29 11 14 15 16 30 13 31 32 33 34 35 36 37 18 19 38 20 21 22 39 23 40 24 41 24 42 43 1.8376 1.8971 1.2126 1.2601 1.2511 1.2334 1.4711 1.4677 1.3783 1.438 1.3439 1.0132 1.5169 1.0414 1.0229 1.0225 1.5611 1.0911 1.5712 1.5372 1.5301 1.5706 1.0958 1.5582 1.0903 1.0933 1.0929 1.0938 1.0942 1.0938 1.0934 1.5495 1.515 1.0903 1.4 1.4034 1.3956 1.0859 1.3936 1.0866 1.3957 1.0852 1.3975 1.0852 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 12 12 17 18 18 18 26 26 27 1 1 1 6 6 12 1 1 1 11 11 14 6 6 6 10 10 16 7 7 7 9 9 13 2 2 6 10 10 10 32 32 33 10 10 10 35 35 36 3 3 4 5 5 7 8 8 8 17 17 19 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 13 13 17 25 25 26 27 28 27 28 28 6 12 29 12 29 29 11 14 15 14 15 15 10 16 30 16 30 30 9 13 31 13 31 31 6 12 12 32 33 34 33 34 34 35 36 37 36 37 37 4 11 11 7 18 18 17 19 38 19 38 38 20 21 21 22 39 39 23 40 40 24 41 41 24 42 42 23 43 43 89.646 118.8165 94.0064 125.8242 123.0334 117.7059 119.246 105.4153 112.5194 112.1794 108.4621 110.0052 108.1782 104.1934 118.2565 111.5191 88.4707 115.4625 116.2849 105.22 108.336 109.195 112.341 110.982 110.5582 106.5356 115.4281 106.7932 112.1265 108.5274 107.1472 118.8897 116.662 108.417 83.8923 113.3397 114.1633 132.3471 135.507 92.0135 112.016 110.4689 109.0853 108.5748 107.9887 108.6187 111.4733 111.4271 107.6114 108.7194 109.0285 108.5083 129.044 113.4067 117.5468 125.1871 119.4143 115.3948 104.1434 111.7896 107.3536 113.1582 109.7722 110.3182 119.6649 120.5522 119.7818 120.0322 119.9464 120.0214 119.9574 120.3608 119.681 120.0648 119.6923 120.2428 120.1095 119.6812 120.2081 120.0524 120.003 119.9445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 25 25 25 12 12 25 25 26 26 26 27 27 27 28 28 28 1 1 1 6 6 6 29 29 29 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 6 6 10 10 30 30 7 7 9 9 31 31 5 5 5 7 7 7 8 8 17 17 38 38 18 18 21 21 18 18 20 20 19 19 39 39 19 19 40 40 20 20 41 41 21 21 42 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 12 29 11 14 15 1 12 29 1 12 29 10 16 30 10 16 30 2 12 2 12 9 13 31 9 13 31 5 18 5 18 17 19 38 17 19 38 17 19 38 7 13 31 7 13 31 7 13 31 6 16 30 6 16 30 6 16 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 3 4 3 4 3 4 2 6 2 6 2 6 8 19 38 8 19 38 20 21 20 21 20 21 22 39 22 39 23 40 23 40 24 41 24 41 24 42 24 42 23 43 23 43 22 43 22 34.1458 130.1545 -91.0526 -35.1269 85.216 -154.3134 -26.3152 -145.1149 96.3343 108.7725 -10.0271 -128.5779 0.0339 -125.1498 115.872 -119.6667 115.1497 -3.8286 -166.1599 10.0486 -35.8828 140.3257 133.1818 -128.7075 1.8316 -45.4101 52.7005 -176.7604 0.0794 -179.2027 178.6507 -0.6314 -11.5259 110.988 -127.9005 106.504 -130.982 -9.8705 -131.2377 -8.7237 112.3878 20.7285 -96.4257 149.859 126.043 8.8888 -104.8265 -116.1507 126.695 12.9797 25.5075 152.6806 -89.1601 -92.157 35.0161 153.1755 143.4946 -89.3323 28.827 -62.7149 58.4623 177.7867 53.084 174.2611 -66.4145 177.6666 -61.1562 58.1682 -66.7329 54.9255 173.7649 177.7212 -60.6204 58.219 52.3668 174.0252 -67.1354 -169.338 11.1806 68.4194 -111.062 -50.5556 129.963 47.1679 -128.8334 166.5061 -9.4951 -80.6203 103.3785 10.3186 -111.2914 124.992 -170.3549 68.0351 -55.6815 110.8149 -68.8016 -131.9783 48.4053 -8.5619 171.8217 -179.5622 0.427 0.0573 -179.9535 179.204 -1.0977 -0.412 179.2863 0.2699 -179.8654 -179.7193 0.1454 0.44 -179.9523 -179.2603 0.3474 -0.2432 179.9248 179.8928 0.0608 -0.1128 179.7193 -179.7184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 459 A 459 A 459 829 459 92 92 2253.4488085009 43 43 43 1.00e+00 60 F 0.000000 4.258149 0.000000 4.840009 4.905359 0.000000 4.754793 4.311197 2.266910 0.000000 5.187015 4.617442 8.595155 7.443098 0.000000 2.620386 2.371042 3.661154 2.797737 4.946966 0.000000 3.188011 3.209994 6.755298 6.063068 2.288648 3.292392 0.000000 6.525478 6.226560 10.389396 9.607182 2.566874 6.902683 3.659427 0.000000 1.837556 3.285007 4.782167 3.886978 4.167781 1.471109 2.583397 6.103665 0.000000 1.897092 4.345754 3.050995 3.467256 6.625368 2.436290 4.608286 8.175903 2.632964 0.000000 2.762718 3.133577 2.372065 2.418502 6.295783 1.467723 4.397716 8.046760 2.529792 1.571188 0.000000 2.920553 2.567858 5.758986 4.762123 2.845450 2.116254 1.438019 4.858215 1.561074 3.928416 3.456529 0.000000 3.273035 1.212604 4.652202 3.836802 4.107770 1.378308 2.550819 5.959530 2.085000 3.548396 2.534174 1.558166 0.000000 2.792248 5.515275 3.297288 3.409199 7.396538 3.282268 5.630394 9.137925 3.266801 1.537175 2.582181 4.785414 4.598060 0.000000 2.801564 5.117285 3.263891 4.502476 7.691111 3.699646 5.503575 8.915226 3.994562 1.530063 2.555653 5.095733 4.575981 2.521077 0.000000 4.156890 4.063689 1.260054 1.251056 7.502240 2.569123 5.807288 9.440788 3.729272 2.606558 1.570552 4.684411 3.647409 2.880316 3.384764 0.000000 4.382528 4.168302 8.054545 7.204816 1.233442 4.505998 1.343914 2.418845 3.714796 5.911306 5.704057 2.445609 3.661477 6.842696 6.816122 7.061346 0.000000 5.128642 5.234232 9.098001 8.510010 2.408276 5.734449 2.448127 1.516915 4.929098 6.785841 6.755037 3.819017 4.882778 7.816913 7.443223 8.217194 1.549543 0.000000 4.896614 6.142556 9.359880 8.928402 3.427857 6.168311 3.091395 2.510456 5.136821 6.716264 7.032113 4.427635 5.601646 7.637949 7.264314 8.546439 2.557884 1.515003 0.000000 5.221438 6.708837 9.640583 9.528332 4.718808 6.786907 3.953613 3.515670 5.861921 6.963531 7.417019 5.312504 6.268129 7.983207 7.220395 8.978486 3.710139 2.520852 1.399995 0.000000 4.967761 6.795282 9.642002 9.035404 3.585976 6.402718 3.591299 3.163204 5.149183 6.857645 7.321837 4.667091 6.050322 7.522144 7.558074 8.763439 3.042584 2.535042 1.403429 2.425163 0.000000 5.589125 7.786245 10.177408 10.183950 5.815023 7.547127 4.998530 4.695584 6.513179 7.332997 8.042343 6.241176 7.234953 8.207730 7.472817 9.585413 4.861580 3.806175 2.421491 1.395648 2.795595 0.000000 5.359479 7.863331 10.184506 9.730518 4.941546 7.208872 4.719810 4.434338 5.886134 7.238966 7.960117 5.706081 7.050779 7.767790 7.805233 9.390184 4.374500 3.813670 2.421799 2.794740 1.393618 2.419628 0.000000 5.656360 8.310086 10.441073 10.281383 5.907599 7.742274 5.321720 5.068908 6.526279 7.467459 8.299935 6.414187 7.588155 8.106367 7.763275 9.782851 5.131080 4.310471 2.795536 2.418140 2.418547 1.395669 1.397540 0.000000 2.840555 3.387731 6.592589 6.246550 3.174981 3.457862 1.013198 3.987247 2.836269 4.302006 4.270997 2.109333 2.834243 5.476713 4.952046 5.788844 2.040386 2.556058 2.917538 3.436350 3.626208 4.437507 4.588374 4.931968 0.000000 6.535048 6.063210 10.252052 9.255989 1.881517 6.658124 3.584304 1.041399 5.846744 8.135259 7.918257 4.553343 5.732354 8.992600 9.030078 9.222560 2.242462 2.055569 3.090269 4.295453 3.414068 5.420218 4.750179 5.606567 4.156370 0.000000 7.168087 6.352914 10.764858 10.035221 3.169032 7.352812 4.186161 1.022926 6.718936 8.723234 8.471286 5.370453 6.278853 9.781121 9.394829 9.848964 3.031360 2.129787 3.274378 4.033781 4.116335 5.287146 5.346031 5.839294 4.460140 1.674989 0.000000 7.026584 7.161707 11.146291 10.392280 3.328356 7.673016 4.404872 1.022506 6.752223 8.772145 8.785494 5.631571 6.821977 9.674115 9.476205 10.208624 3.199274 2.125470 2.513957 3.414006 2.948674 4.394008 4.038476 4.650250 4.651332 1.690740 1.656657 0.000000 2.457222 4.155233 5.132053 3.918407 4.463470 2.175950 3.336165 6.576002 1.091085 3.107280 3.148600 2.266263 2.949134 3.218941 4.583600 4.021113 4.247254 5.530417 5.647995 6.485772 5.397721 7.030734 6.048950 6.835722 3.731962 6.196490 7.275309 7.156328 0.000000 3.196658 2.801429 2.574330 3.151281 6.488782 2.069864 4.468280 8.007365 3.187325 2.182562 1.095799 3.757793 2.592958 3.464980 2.570420 2.163842 5.782263 6.686877 7.042761 7.290096 7.533043 7.985846 8.212618 8.423407 4.189506 7.981909 8.321513 8.781456 4.006623 0.000000 3.823730 3.109649 6.411116 5.069487 2.401507 2.781247 2.060886 4.793448 2.230304 4.784022 4.230759 1.090275 2.237715 5.427546 6.061430 5.244543 2.517002 4.052356 4.786900 5.864073 4.859427 6.817878 5.979992 6.869682 2.967496 4.266411 5.322859 5.571129 2.486381 4.633811 0.000000 3.011269 5.425275 3.710557 3.099956 6.956619 3.064998 5.451392 8.904852 2.913267 2.195054 2.800547 4.441248 4.406685 1.093317 3.486170 2.981260 6.571559 7.690763 7.591820 8.120683 7.357836 8.411135 7.685337 8.206801 5.494970 8.640805 9.582576 9.450775 2.545996 3.845759 4.890207 0.000000 2.948441 6.350921 4.242214 4.489729 7.770645 4.144521 6.014052 9.346412 3.822354 2.175353 3.529067 5.352421 5.386376 1.092853 2.778584 3.952329 7.166308 8.006357 7.618951 7.874681 7.393969 7.913006 7.443091 7.704073 5.781762 9.255748 10.051297 9.781572 3.704858 4.310859 6.009164 1.775072 0.000000 3.773501 5.962703 2.686032 3.180604 8.317987 3.847565 6.531001 10.105944 4.151093 2.158411 2.861573 5.610961 5.183093 1.093770 2.733845 2.604000 7.778648 8.777855 8.657997 8.962795 8.594791 9.198199 8.847577 9.144865 6.365567 9.954356 10.705709 10.680936 4.117186 3.656767 6.236079 1.769264 1.775928 0.000000 3.054544 6.068774 4.143409 5.345909 8.169423 4.533173 6.009103 9.259715 4.541434 2.182705 3.520008 5.726465 5.436441 2.724259 1.094228 4.300144 7.262022 7.771150 7.378642 7.232145 7.564790 7.277323 7.614121 7.471740 5.403668 9.420322 9.804085 9.720824 5.010045 3.640134 6.680980 3.758418 2.533025 2.998871 0.000000 2.944474 4.744239 3.776148 5.031892 7.435683 3.818860 5.168723 8.432620 4.164947 2.181836 2.816850 4.974207 4.383834 3.481621 1.093842 3.878179 6.462866 6.943695 6.826926 6.664148 7.310789 7.002570 7.625029 7.478387 4.488624 8.641753 8.826100 9.012529 4.953128 2.427198 6.016762 4.342556 3.756326 3.766207 1.778225 0.000000 3.765864 5.469364 2.558560 4.249132 8.507833 4.117561 6.350418 9.839658 4.689472 2.132852 2.738818 5.798240 5.055339 2.784832 1.093431 3.060294 7.685715 8.386090 8.295853 8.265987 8.607736 8.549193 8.885685 8.856596 5.854857 9.919444 10.278341 10.447811 5.215533 2.696280 6.715139 3.764766 3.192953 2.550654 1.781323 1.775226 0.000000 5.317849 4.982339 8.981313 8.591589 3.137299 5.819115 2.710277 2.115725 5.239626 6.831832 6.712575 4.098250 4.852926 8.019374 7.321298 8.193373 2.175492 1.090267 2.151978 2.599084 3.427625 3.991099 4.571326 4.795315 2.552221 2.804319 2.242433 2.773896 5.999976 6.468031 4.493727 8.005169 8.260054 8.915659 7.708677 6.683051 8.223443 0.000000 5.561984 6.535315 9.644325 9.671284 5.064563 6.929021 4.156427 3.705411 6.204084 7.156827 7.484459 5.547132 6.283137 8.324874 7.278144 9.051635 3.987298 2.717956 2.157991 1.085893 3.409735 2.154878 3.880631 3.402078 3.527643 4.589330 3.961669 3.748497 6.959368 7.199839 6.171311 8.536469 8.296505 9.240572 7.372383 6.582124 8.273677 2.340029 0.000000 5.123682 6.689485 9.638827 8.782944 2.992613 6.239030 3.521817 3.100528 4.946738 6.963844 7.308599 4.391798 5.887383 7.513131 7.855139 8.661271 2.810975 2.747455 2.166042 3.412560 1.086560 3.882097 2.149979 3.400935 3.847772 3.008289 4.120085 2.977193 5.037002 7.624901 4.348993 7.193304 7.458391 8.586826 7.934142 7.698508 8.862690 3.793067 4.311496 0.000000 6.161555 8.390223 10.575639 10.790424 6.792851 8.205040 5.819159 5.561221 7.264567 7.781960 8.551998 7.056652 7.913345 8.701842 7.714242 10.093875 5.779975 4.670546 3.402968 2.150797 3.880788 1.085197 3.404573 2.156669 5.139566 6.360942 6.035626 5.257216 7.841559 8.405842 7.716340 9.020307 8.359093 9.640355 7.447959 7.175455 8.766710 4.663102 2.476491 4.967281 0.000000 5.785256 8.516449 10.585804 10.017007 5.425920 7.643602 5.388949 5.167382 6.239238 7.621597 8.412320 6.198186 7.611059 7.948817 8.276686 9.760241 5.040906 4.682197 3.403866 3.879906 2.148832 3.404017 1.085170 2.157965 5.369305 5.325322 6.128838 4.724960 6.215502 8.784242 6.361272 7.781580 7.549835 9.035447 8.021886 8.224719 9.340545 5.530574 4.965798 2.469006 4.302978 0.000000 6.269786 9.242583 11.023777 10.954166 6.935276 8.523214 6.309846 6.118672 7.286072 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0.4130453 0.1215046 0.1035803 1 -1484.52191199 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.17D+02 5.40D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 4.08D+01 1.33D+00. 129 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 3.71D-01 6.73D-02. 129 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.22D-03 2.81D-03. 129 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 2.49D-06 1.49D-04. 100 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 4.01D-09 6.33D-06. 21 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 4.65D-12 1.96D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 5.30D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 769 with 132 vectors. Isotropic polarizability for W= 0.000000 270.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT31006.200S 2021-10-17T13:09:07.000 -88.87802 -19.16568 -19.14388 -19.06101 -19.05927 -14.46986 -14.40147 -14.36713 -10.33438 -10.30090 -10.29041 -10.26268 -10.25739 -10.24750 -10.23844 -10.22823 -10.21732 -10.21229 -10.21178 -10.20668 -10.20609 -10.20548 -10.17694 -10.17584 -7.93912 -5.90381 -5.90090 -5.89399 -1.08593 -1.05717 -1.01419 -0.99601 -0.98337 -0.95774 -0.90678 -0.87728 -0.82958 -0.80901 -0.77898 -0.76313 -0.73823 -0.72535 -0.68891 -0.68296 -0.63518 -0.63074 -0.62627 -0.61895 -0.59836 -0.58853 -0.57736 -0.55149 -0.53620 -0.51615 -0.51180 -0.50115 -0.49562 -0.48358 -0.48145 -0.47773 -0.46139 -0.45457 -0.44621 -0.44064 -0.43564 -0.43102 -0.42272 -0.41462 -0.41358 -0.39817 -0.39401 -0.38546 -0.38297 -0.38075 -0.36562 -0.36502 -0.36274 -0.35884 -0.35849 -0.34336 -0.32919 -0.31879 -0.31177 -0.30800 -0.27113 -0.26931 -0.26413 -0.26318 -0.23853 -0.22134 -0.20681 -0.20334 -0.03642 -0.02512 -0.01392 -0.00159 0.00628 0.04212 0.05524 0.07502 0.07846 0.08738 0.09386 0.09882 0.11122 0.11428 0.12031 0.12900 0.13588 0.13916 0.14579 0.14776 0.15434 0.16117 0.16380 0.16728 0.17606 0.17843 0.19009 0.19132 0.19375 0.20135 0.20714 0.21815 0.22271 0.23284 0.24955 0.25324 0.25855 0.27038 0.28498 0.29130 0.29895 0.30338 0.31483 0.32645 0.33435 0.34812 0.35946 0.37442 0.38823 0.39900 0.41630 0.42181 0.43675 0.45271 0.47948 0.48551 0.49283 0.50883 0.51036 0.52021 0.52649 0.53017 0.53275 0.53971 0.54786 0.55111 0.55822 0.56041 0.56926 0.57525 0.58070 0.58887 0.59401 0.59895 0.60036 0.60476 0.60687 0.62478 0.62763 0.64467 0.65042 0.65813 0.66884 0.67559 0.67952 0.68675 0.69070 0.69722 0.71271 0.71776 0.72646 0.73510 0.74389 0.74610 0.75590 0.75720 0.77537 0.77807 0.78233 0.79000 0.80266 0.80579 0.81152 0.82025 0.82278 0.82571 0.84001 0.84381 0.84510 0.84816 0.85777 0.85936 0.86563 0.87742 0.88367 0.88695 0.89254 0.89871 0.90184 0.91595 0.92623 0.92790 0.93509 0.93609 0.94469 0.95546 0.95790 0.96763 0.97652 0.98099 0.98970 0.99718 1.00646 1.01022 1.02613 1.04006 1.05667 1.06366 1.07507 1.08585 1.08976 1.10468 1.10612 1.10954 1.13227 1.14484 1.14932 1.15606 1.17533 1.19047 1.19736 1.20942 1.23071 1.24061 1.26913 1.27714 1.28655 1.30363 1.32539 1.33511 1.35666 1.36005 1.38319 1.38629 1.39890 1.40494 1.41153 1.42105 1.43370 1.44980 1.47871 1.48333 1.49982 1.51063 1.51897 1.54432 1.56914 1.57984 1.58553 1.59068 1.63397 1.64901 1.65694 1.67581 1.68873 1.70258 1.70781 1.72463 1.73639 1.75243 1.76232 1.76369 1.77331 1.77947 1.78688 1.79990 1.80585 1.81791 1.82956 1.83583 1.84457 1.85081 1.85841 1.86043 1.87356 1.88120 1.88970 1.89475 1.90334 1.91306 1.91494 1.92462 1.92665 1.93225 1.94714 1.95064 1.96166 1.96618 1.97179 1.97737 1.98183 1.98789 1.98911 1.99835 2.01665 2.01932 2.03572 2.04100 2.04916 2.06576 2.07202 2.07674 2.10041 2.10953 2.11240 2.12903 2.13996 2.14455 2.15640 2.17029 2.17371 2.18522 2.18722 2.19464 2.21095 2.23269 2.23538 2.25262 2.27484 2.27829 2.29508 2.31176 2.31775 2.33295 2.34363 2.35179 2.36300 2.36882 2.38255 2.38735 2.40260 2.43067 2.43525 2.43718 2.45632 2.45883 2.46558 2.48164 2.49166 2.49750 2.50840 2.51584 2.52094 2.53567 2.54749 2.55830 2.56022 2.57051 2.58477 2.58737 2.59799 2.60384 2.62229 2.62456 2.64566 2.65129 2.65664 2.66179 2.67299 2.69079 2.70643 2.71176 2.72076 2.73185 2.73914 2.75547 2.76302 2.76724 2.77599 2.78744 2.79034 2.84457 2.85197 2.85938 2.87287 2.89069 2.90385 2.91103 2.91802 2.92317 2.93145 2.93693 2.96359 2.99809 3.01285 3.03734 3.04670 3.05493 3.07137 3.10714 3.14550 3.15078 3.17739 3.19664 3.21146 3.23047 3.23918 3.25218 3.29799 3.31764 3.33679 3.34396 3.38461 3.41817 3.42478 3.43381 3.43559 3.45062 3.48369 3.49297 3.49606 3.50940 3.88178 3.91146 3.96721 4.02962 4.11807 4.14185 4.15795 4.16645 4.19576 4.21389 4.22632 4.26528 4.38287 4.40435 4.41084 4.43616 4.48501 4.50298 4.57282 4.61083 4.64877 4.67489 4.78306 4.81985 4.88017 1-A. 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 S O O O O N N N 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 0.028705 -0.516809 -0.651554 -0.645040 -0.553432 -0.419590 -0.493746 -0.512699 -0.065448 -0.131268 0.016027 -0.053844 0.573961 -0.300381 -0.315468 0.531588 0.655638 -0.156729 0.095294 -0.116305 -0.118582 -0.095216 -0.093282 -0.085566 0.311711 0.368640 0.383888 0.372725 0.163092 0.113135 0.179742 0.113908 0.113038 0.125528 0.112001 0.114397 0.133129 0.206313 0.125450 0.125210 0.120799 0.121397 0.119642 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O N N N C C C C C C C C C C C C C C C C 0.028705 -0.516809 -0.651554 -0.645040 -0.553432 -0.419590 -0.182036 0.612553 0.097645 -0.131268 0.129163 0.125898 0.573961 0.052093 0.044058 0.531588 0.655638 0.049584 0.095294 0.009145 0.006629 0.025583 0.028115 0.034076 0.00000 262.429 2.092 297.104 7.575 -6.944 251.318 279.414 6.201 348.979 11.460 -14.312 322.611 -5.3788 -0.8626 0.0019 0.0022 0.0023 7.9619 21.2265 22.6289 27.1490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5146 21.2217 26.8020 41.3383 50.7469 56.1374 61.4561 96.5349 115.2917 124.4525 143.7509 171.4672 177.3259 220.0598 235.4648 244.2016 262.5629 268.0492 270.0590 302.0300 307.5478 316.7402 339.8469 353.6601 375.7669 377.7093 416.5866 437.1929 465.5109 495.3592 510.5766 523.7604 559.9165 572.3249 588.5469 620.7758 628.7391 665.4322 677.6332 693.2205 714.9570 736.2659 758.8514 779.5869 789.3250 809.6255 824.6394 856.2931 867.1808 876.2476 915.1096 931.1929 946.7329 958.0510 964.0107 990.4980 991.8414 1000.7198 1016.0300 1019.3897 1027.5593 1037.1681 1054.3325 1099.4721 1102.6414 1114.3293 1127.5320 1149.4714 1172.2242 1186.5076 1188.1862 1194.7465 1209.1128 1213.4786 1227.3816 1233.7362 1267.9181 1278.0247 1283.9750 1300.6628 1345.5490 1349.4519 1354.0428 1366.3938 1377.1621 1383.7537 1400.7716 1403.9212 1424.2654 1470.3702 1483.9654 1498.0892 1498.7278 1504.6842 1515.6665 1538.3634 1579.6466 1638.4567 1647.8993 1655.7696 1667.8493 1724.8309 1749.3492 1842.3192 3047.6534 3056.0963 3061.5948 3116.7440 3124.4958 3132.5231 3135.8629 3137.9656 3144.3971 3148.5846 3189.5268 3193.7632 3200.4215 3201.0616 3210.4933 3218.7758 3477.6262 3538.2109 3596.0257 6.4346 6.0245 5.2674 4.8292 8.3729 7.5081 5.6862 5.8646 8.8781 5.9540 8.0150 4.3879 5.6047 3.5852 3.0430 2.2315 1.3850 1.3253 2.9597 4.6024 1.1646 4.0814 4.8743 3.7799 5.7478 3.6486 2.9446 4.6147 5.3605 3.8399 7.4963 4.9661 2.0801 3.8894 2.1649 3.4910 6.1793 5.4546 4.6841 5.1657 1.9397 6.0526 2.8512 5.6274 2.7442 5.7199 3.5717 3.8984 1.2444 5.6878 4.4269 4.1592 1.4309 1.7013 2.1666 2.6404 1.6102 3.3748 6.0697 1.2935 2.1953 1.7243 2.3142 1.6864 2.8819 1.4131 1.5192 1.7929 2.5752 2.0747 1.0949 2.2121 1.6139 1.2724 2.1975 1.7584 1.5820 1.4730 1.6270 2.0210 2.2411 2.2732 1.9156 2.3897 1.5446 3.5176 1.3342 1.2512 1.2421 1.1910 1.0458 1.0507 2.1475 1.0518 1.0504 2.1731 2.1126 3.9494 1.1752 4.8889 1.0564 11.5704 7.1185 12.7578 1.0344 1.0371 1.0817 1.0883 1.1039 1.1028 1.1033 1.1031 1.0872 1.0853 1.0880 1.0881 1.0810 1.0716 1.0946 1.0986 1.0605 1.0948 1.0786 0.0016 0.0016 0.0022 0.0049 0.0127 0.0139 0.0127 0.0322 0.0695 0.0543 0.0976 0.0760 0.1038 0.1023 0.0994 0.0784 0.0563 0.0561 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