Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 18-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 113 113 503 (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 C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] C1[X(C13H15N5O8S2)] RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) Int=UltraFine Freq Test 418.2977999999998 -2 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;11;12;13;14;15;3;4;5;6;7;8;9;10;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7523,.5142,-.7211;-4.6631,3.1077,.0265;2.6806,2.9109,-1.403;5.6057,1.5908,-.184;4.7212,.4814,-2.1954;5.0373,-.8021,-.1193;-.6888,.657,2.2639;-.8968,-1.7098,.2621;.2783,-5.043,-.2874;1.1665,-3.248,.765;3.1837,.8995,-.2428;.1763,1.2435,.1637;-2.0675,-.999,-.0367;-4.2464,.6142,-.5135;-6.4265,1.3804,-1.2433;2.517,.7581,1.0696;1.4643,1.7875,.6056;2.458,2.0671,-.5664;3.4637,1.131,2.1978;-.7539,.7396,1.0479;-1.9962,.236,.3595;-1.059,-3.0411,-.202;-3.1422,1.1174,.1141;-1.2712,-2.9924,-1.7122;-2.2474,-3.656,.5314;-3.1575,2.4277,.4868;.2378,-3.7583,.1497;-5.1263,1.5856,-.6164;2.124,-.2568,1.2072;1.336,2.6474,1.2717;2.9161,1.1689,3.1456;3.9222,2.114,2.0456;4.26,.3891,2.3132;-.0538,1.2317,-.8274;-.4622,-2.4359,-2.2004;-2.2098,-2.5021,-1.9926;-1.2907,-3.9987,-2.1448;-3.1992,-3.1824,.2672;-2.3423,-4.724,.3065;-2.1296,-3.554,1.6169;-2.4059,3.0218,.9872;-6.5138,1.9196,-2.1145;-6.5798,.391,-1.4776; g16 Output=mol.log NProcShared=16 Mem=2Gb 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 1 1 1 1 2 2 3 7 8 8 9 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 21 22 22 22 23 24 24 24 25 25 25 26 4 5 6 11 26 28 18 20 13 22 27 27 16 18 17 20 34 21 23 28 28 42 43 17 19 29 18 30 31 32 33 21 23 24 25 27 26 35 36 37 38 39 40 41 1.4751 1.475 1.4751 1.6846 1.715 1.716 1.2089 1.2205 1.4018 1.4192 1.3576 1.2254 1.4788 1.4123 1.4663 1.3788 1.0175 1.299 1.3661 1.3147 1.458 1.0283 1.0283 1.5437 1.5193 1.097 1.5618 1.0953 1.0953 1.0953 1.0945 1.5069 1.4664 1.5258 1.5259 1.5231 1.3624 1.0966 1.0954 1.0955 1.0955 1.0955 1.0966 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 26 13 1 1 16 17 17 20 8 23 28 28 42 11 11 11 17 17 19 12 12 12 16 16 18 3 3 11 16 16 16 31 31 32 7 7 12 13 13 20 8 8 8 24 24 25 14 14 21 22 22 22 35 35 36 22 22 22 38 38 39 2 2 23 9 9 10 2 2 14 1 1 1 1 1 1 2 8 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 5 6 11 6 11 11 28 22 16 18 18 20 34 34 21 28 42 43 43 17 19 29 19 29 29 16 18 30 18 30 30 11 17 17 31 32 33 32 33 33 12 21 21 20 23 23 24 25 27 25 27 27 21 26 26 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 10 22 22 14 15 15 113.1024 113.0137 105.5691 113.0791 105.6197 105.5552 89.188 108.0899 130.5351 127.0493 92.9083 122.3392 119.7667 117.894 111.7921 107.7433 111.4823 111.4913 107.3884 88.6778 110.7712 111.1796 118.9769 114.2251 110.9266 116.2426 113.5245 111.8178 84.8973 114.8735 112.9769 129.8658 139.5902 90.4002 109.8501 112.2063 111.4258 107.3664 107.2161 108.5695 128.8778 118.4558 112.6663 120.154 118.5236 121.3215 108.0369 108.0511 105.5992 112.3506 111.2227 111.2464 119.1526 118.0901 122.7573 110.7469 112.7554 111.3459 106.9189 107.667 107.1457 112.7405 111.2015 110.7703 107.2588 106.9689 107.6489 108.5294 121.1177 130.353 122.218 113.3689 124.4131 116.4492 121.78 121.7708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 28 28 26 26 22 13 13 13 1 1 1 18 18 18 1 1 16 16 20 20 20 34 34 34 17 17 34 34 8 8 28 28 23 23 42 42 43 43 11 11 11 19 19 19 29 29 29 11 11 11 17 17 17 29 29 29 12 12 16 16 30 30 7 7 12 12 13 13 20 20 8 8 8 25 25 25 27 27 27 8 8 8 24 24 24 27 27 27 8 8 24 24 25 25 14 14 21 21 1 1 1 1 1 1 2 2 2 2 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 11 11 11 11 11 11 26 26 28 28 13 22 22 22 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 23 23 28 28 28 28 28 28 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 26 26 26 26 16 18 16 18 16 18 23 41 14 15 21 24 25 27 17 19 29 17 19 29 3 17 3 17 16 18 30 16 18 30 7 21 7 21 20 23 21 26 2 15 2 14 2 14 12 18 30 12 18 30 12 18 30 31 32 33 31 32 33 31 32 33 3 11 3 11 3 11 13 23 13 23 14 26 14 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 10 9 10 9 10 2 41 2 41 -76.8174 60.0014 163.1271 -60.0541 43.1052 179.924 -0.0004 -179.9829 0.0038 179.998 179.9963 60.9097 -60.8768 179.999 160.7099 40.0782 -83.7451 13.8619 -106.7698 129.407 13.9597 -162.3126 162.5771 -13.6951 73.6814 169.7924 -60.9458 -106.391 -10.28 118.9818 0.0018 -179.8845 -179.9272 0.1866 0.0249 179.6935 179.9879 0.0056 -0.0059 179.9999 66.3234 -113.6827 -173.6693 6.3246 101.204 -12.5467 -125.5375 -145.6727 100.5766 -12.4142 -11.4956 -125.2463 121.7628 171.4381 52.0889 -69.896 70.9615 -48.3877 -170.3726 -64.5937 176.0571 54.0722 81.1169 -103.2981 -162.4406 13.1444 -47.5543 128.0307 -90.2349 90.1059 89.6644 -89.9948 0.3509 -179.6677 -179.9845 -0.0031 53.8555 -65.9033 173.6222 172.9491 53.1902 -67.2842 -61.6013 178.6398 58.1654 66.6768 -172.8167 -53.1523 -52.4084 68.0981 -172.2375 -177.845 -57.3385 62.3258 -176.9509 3.0474 -59.9969 120.0014 66.066 -113.9356 -0.0029 179.9774 -179.9846 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 503 A 503 A 937 503 3088.5862199540 43 1.00e+00 60 F Berny optimization. local minimum Step number 101 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00201 0.00231 0.00307 0.00319 0.00353 0.00478 0.00509 0.00643 0.00773 0.00854 0.01117 0.01498 0.01679 0.01875 0.02021 0.02097 0.02345 0.02528 0.02862 0.03087 0.03178 0.03832 0.03972 0.04518 0.05273 0.05316 0.05373 0.05475 0.05543 0.05668 0.05714 0.05735 0.05819 0.06281 0.06812 0.07350 0.07591 0.07965 0.08546 0.10123 0.12039 0.13476 0.13741 0.14429 0.14833 0.14988 0.15242 0.15391 0.15568 0.15839 0.15920 0.16003 0.16046 0.16134 0.16226 0.16321 0.16589 0.16954 0.18059 0.20419 0.20976 0.21855 0.22277 0.23285 0.24134 0.24303 0.24807 0.25007 0.25369 0.25570 0.25750 0.26473 0.26691 0.27121 0.27507 0.27637 0.29208 0.29996 0.30193 0.30519 0.31405 0.31922 0.32829 0.33300 0.33950 0.34067 0.34079 0.34149 0.34180 0.34227 0.34245 0.34284 0.34363 0.34435 0.34456 0.35008 0.35894 0.36747 0.37730 0.37909 0.39383 0.40530 0.42090 0.42958 0.43124 0.43399 0.47602 0.48230 0.49710 0.50950 0.52626 0.58105 0.59859 0.63873 0.69380 0.81883 0.83211 0.84871 0.88120 0.93503 0.99727 1.48930 -4.64082015e-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 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-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 2.79883 2.79721 3.30585 3.29156 3.36175 2.29713 2.33715 2.64021 2.74971 2.36322 2.40243 2.82204 2.60359 2.71076 2.54990 1.98123 2.43955 2.62694 2.46041 2.58531 1.90959 1.91283 2.95566 2.86544 2.06976 2.93412 2.06503 2.06928 2.06885 2.06414 2.88288 2.77908 2.89012 2.89641 2.96307 2.58759 2.06243 2.06983 2.06101 2.06893 2.06401 2.06759 2.03738 1.99209 2.01186 1.81414 1.99830 1.83603 1.77546 1.54005 1.96246 2.26546 2.28050 1.66072 2.12390 2.07129 2.06346 1.95151 1.93570 2.05005 1.99136 1.98570 1.51391 2.02274 1.93757 2.06382 1.93161 1.95345 2.05247 2.04952 1.90767 1.49677 1.97634 1.95373 2.32110 2.36717 1.59460 1.91864 1.93419 1.92697 1.89353 1.89524 1.89442 2.18682 2.11673 1.97783 2.17084 2.05982 2.05222 1.94475 1.79887 1.92879 1.93868 1.95344 1.89285 2.09118 2.02139 2.17046 1.94314 1.92762 1.89997 1.89329 1.89300 1.90622 1.93350 1.90990 1.93093 1.90090 1.89445 1.89344 1.92517 2.11898 2.23875 2.20655 2.01847 2.05708 2.00245 2.10669 2.17221 -2.53104 1.12651 1.65306 -0.97258 -0.43576 -3.06139 -0.00492 -3.12254 0.00489 3.08418 -2.60204 -0.89780 -2.97806 1.28567 -2.89253 1.29705 -0.95675 -0.13616 -2.22977 1.79962 -0.22886 2.88815 -2.98004 0.13698 2.36732 -2.16685 0.08267 -0.53382 1.21519 -2.81848 0.07328 -3.13248 2.97546 -0.23030 0.13034 -3.03894 -3.12470 -0.00071 -0.00333 -3.07995 0.49824 -2.71199 2.88745 -0.32278 2.19482 0.12058 -1.83558 -2.03284 2.17610 0.21993 0.25316 -1.82108 2.50594 3.02079 0.92776 -1.17182 1.25977 -0.83326 -2.93284 -1.01634 -3.10937 1.07424 0.90828 -2.20760 2.98530 -0.13058 -1.31926 1.84805 -2.23609 0.93307 0.96678 -2.14724 -0.08063 3.08015 3.03519 -0.08722 1.10036 -1.00413 -3.09688 3.09533 0.99084 -1.10192 -1.06929 3.10941 1.01665 1.11215 -3.07492 -0.98964 -0.97231 1.12381 -3.07410 -3.12601 -1.02989 1.05539 -2.92993 0.25853 -0.75140 2.43706 1.39340 -1.70133 0.00437 3.11990 3.12747 -0.04019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000058 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.948755e-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 1 1 1 1 2 2 3 7 8 8 9 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 21 22 22 22 23 24 24 24 25 25 25 26 4 5 6 11 26 28 18 20 13 22 27 27 16 18 17 20 34 21 23 28 28 42 43 17 19 29 18 30 31 32 33 21 23 24 25 27 26 35 36 37 38 39 40 41 1.4791 1.4811 1.4802 1.7494 1.7418 1.779 1.2156 1.2368 1.3971 1.4551 1.2506 1.2713 1.4934 1.3778 1.4345 1.3493 1.0484 1.291 1.3901 1.302 1.3681 1.0105 1.0122 1.5641 1.5163 1.0953 1.5527 1.0928 1.095 1.0948 1.0923 1.5256 1.4706 1.5294 1.5327 1.568 1.3693 1.0914 1.0953 1.0906 1.0948 1.0922 1.0941 1.0781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 26 13 1 1 16 17 17 20 8 23 28 28 42 11 11 11 17 17 19 12 12 12 16 16 18 3 3 11 16 16 16 31 31 32 7 7 12 13 13 20 8 8 8 24 24 25 14 14 21 22 22 22 35 35 36 22 22 22 38 38 39 2 2 23 9 9 10 2 2 14 1 1 1 1 1 1 2 8 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 5 6 11 6 11 11 28 22 16 18 18 20 34 34 21 28 42 43 43 17 19 29 19 29 29 16 18 30 18 30 30 11 17 17 31 32 33 32 33 33 12 21 21 20 23 23 24 25 27 25 27 27 21 26 26 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 10 22 22 14 15 15 114.1382 115.2709 103.9429 114.4939 105.1966 101.7265 88.2381 112.4405 129.8013 130.6629 95.1521 121.6903 118.676 118.2275 111.8133 110.9077 117.4596 114.0963 113.7721 86.7406 115.8945 111.0149 118.2482 110.6734 111.9246 117.5979 117.4287 109.3014 85.7586 113.236 111.9405 132.989 135.6288 91.364 109.9299 110.8209 110.4071 108.4911 108.5893 108.542 125.2955 121.28 113.321 124.3799 118.0188 117.5833 111.4262 103.0678 110.5113 111.0784 111.9241 108.4523 119.816 115.8174 124.3583 111.3338 110.4446 108.8604 108.4776 108.4611 109.2186 110.7817 109.429 110.6339 108.9138 108.5442 108.4861 110.304 121.4085 128.2707 126.4258 115.6496 117.8623 114.7318 120.7046 124.4582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 28 28 26 26 22 13 13 13 1 1 1 18 18 18 1 1 16 16 20 20 20 34 34 34 17 17 34 34 8 8 28 28 23 23 42 42 43 43 11 11 11 19 19 19 29 29 29 11 11 11 17 17 17 29 29 29 12 12 16 16 30 30 7 7 12 12 13 13 20 20 8 8 8 25 25 25 27 27 27 8 8 8 24 24 24 27 27 27 8 8 24 24 25 25 14 14 21 1 1 1 1 1 1 2 2 2 2 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 11 11 11 11 11 11 26 26 28 28 13 22 22 22 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 23 23 28 28 28 28 28 28 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 26 26 26 16 18 16 18 16 18 23 41 14 15 21 24 25 27 17 19 29 17 19 29 3 17 3 17 16 18 30 16 18 30 7 21 7 21 20 23 21 26 2 15 2 14 2 14 12 18 30 12 18 30 12 18 30 31 32 33 31 32 33 31 32 33 3 11 3 11 3 11 13 23 13 23 14 26 14 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 10 9 10 9 10 2 41 2 -145.0169 64.5449 94.7142 -55.724 -24.9661 -175.4043 -0.282 -178.9084 0.2802 176.7104 -149.0859 -51.4403 -170.6301 73.6635 -165.7296 74.3154 -54.8178 -7.8009 -127.7559 103.1109 -13.1129 165.4789 -170.7438 7.848 135.6375 -124.1516 4.7362 -30.5853 69.6256 -161.4865 4.1991 -179.4775 170.4814 -13.1953 7.4678 -174.1183 -179.0324 -0.0404 -0.1908 -176.468 28.5471 -155.3858 165.439 -18.4939 125.7537 6.9085 -105.1716 -116.4737 124.6811 12.601 14.5046 -104.3407 143.5793 173.0782 53.1565 -67.1404 72.1792 -47.7426 -168.0394 -58.2318 -178.1536 61.5496 52.041 -126.486 171.0457 -7.4813 -75.5874 105.8856 -128.1186 53.4611 55.3924 -123.0279 -4.62 176.4792 173.9032 -4.9976 63.0463 -57.5321 -177.438 177.3493 56.7708 -63.1351 -61.2655 178.1561 58.2501 63.7213 -176.1797 -56.702 -55.7094 64.3895 -176.1328 -179.1073 -59.0084 60.4694 -167.8733 14.8118 -43.0525 139.6325 79.8351 -97.4799 0.2503 178.7571 179.1909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.2977999999998 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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 S O O O O O O O O N N N N N 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 1.157346 0.279585 -0.500469 -0.635867 -0.614230 -0.624806 -0.534059 -0.427826 -0.743611 -0.607834 -0.556149 -0.530405 -0.198157 -0.482209 -0.653747 0.107432 -0.033452 0.558723 -0.324075 0.573427 0.148791 0.261616 0.315685 -0.314407 -0.315311 -0.355245 0.485369 0.230168 0.124680 0.157023 0.116127 0.120879 0.135690 0.314420 0.096125 0.104558 0.102310 0.107009 0.102018 0.096916 0.168412 0.296724 0.290826 -2.00000 -89.10685 -88.91307 -19.17828 -19.12968 -19.11826 -19.11218 -19.11078 -19.11021 -19.07540 -19.06631 -14.38170 -14.36037 -14.35880 -14.34618 -14.32552 -10.29156 -10.29082 -10.28958 -10.25120 -10.23500 -10.23201 -10.23193 -10.22932 -10.22932 -10.21473 -10.17536 -10.17081 -10.16245 -8.12485 -7.97485 -6.09090 -6.08899 -6.08887 -5.93896 -5.93545 -5.93136 -1.10326 -1.07774 -1.03996 -1.03069 -1.00046 -0.98101 -0.96325 -0.96020 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0.37431 0.37820 0.39097 0.39793 0.40352 0.40797 0.41462 0.43485 0.43981 0.47306 0.47583 0.50689 0.50971 0.51204 0.52010 0.53936 0.54351 0.54959 0.55121 0.56631 0.57282 0.57346 0.58060 0.58391 0.59283 0.59927 0.60959 0.61613 0.62296 0.63234 0.64379 0.64433 0.65018 0.65202 0.66333 0.66901 0.67224 0.68073 0.68579 0.68908 0.69069 0.70827 0.71244 0.72445 0.73164 0.73998 0.74814 0.75371 0.76374 0.77131 0.78085 0.78792 0.79837 0.80230 0.80731 0.81451 0.81713 0.82098 0.82314 0.83469 0.83980 0.84152 0.84842 0.85598 0.86068 0.86490 0.86936 0.87315 0.88558 0.88883 0.89407 0.89831 0.90475 0.90874 0.91281 0.91443 0.92384 0.93196 0.93976 0.94317 0.95208 0.95900 0.96726 0.97216 0.98409 0.99093 0.99448 1.00511 1.01271 1.02239 1.02662 1.03705 1.03948 1.04802 1.05197 1.05363 1.06458 1.07087 1.07679 1.08730 1.09203 1.10610 1.11513 1.12565 1.14157 1.14834 1.15184 1.16784 1.17272 1.17712 1.18276 1.20388 1.20919 1.22032 1.23668 1.25038 1.26658 1.27233 1.29876 1.30594 1.31319 1.32323 1.34111 1.34335 1.35320 1.38037 1.38619 1.39717 1.40469 1.40496 1.41742 1.43730 1.46772 1.47030 1.47669 1.48593 1.50273 1.51600 1.52213 1.53304 1.55510 1.55909 1.56970 1.58495 1.59298 1.60593 1.61751 1.62534 1.64512 1.65217 1.66060 1.66762 1.67587 1.68758 1.69409 1.71341 1.71698 1.73038 1.74509 1.76493 1.77871 1.78630 1.79321 1.79383 1.79768 1.80000 1.82267 1.82362 1.83069 1.84283 1.84749 1.85040 1.85461 1.85564 1.86289 1.86490 1.86842 1.87920 1.89243 1.89502 1.90031 1.91369 1.91937 1.92464 1.92782 1.93837 1.95772 1.96164 1.96956 1.98495 1.98939 1.99021 1.99865 2.00626 2.01182 2.02052 2.02623 2.03380 2.04733 2.05206 2.06039 2.07085 2.07900 2.08744 2.08907 2.10061 2.10812 2.11413 2.11498 2.12770 2.12936 2.14025 2.15046 2.15573 2.15819 2.17017 2.17696 2.18204 2.18379 2.19422 2.20812 2.21885 2.23222 2.24410 2.25168 2.26551 2.27089 2.29491 2.29974 2.31957 2.32855 2.33239 2.34412 2.34819 2.36172 2.38007 2.39296 2.40811 2.42141 2.42620 2.43889 2.45164 2.45763 2.46441 2.48553 2.49832 2.52294 2.52791 2.54994 2.55374 2.56011 2.56998 2.59438 2.60170 2.61695 2.63314 2.64056 2.65618 2.66471 2.66544 2.68649 2.69400 2.70253 2.71355 2.72013 2.72662 2.73251 2.74697 2.76076 2.77489 2.77731 2.78166 2.79999 2.81648 2.83294 2.84065 2.84706 2.85166 2.87486 2.88033 2.88746 2.89670 2.90871 2.91851 2.92517 2.94932 2.95608 2.96432 2.98367 3.00252 3.04129 3.04933 3.05920 3.07666 3.09132 3.10684 3.12152 3.18969 3.20733 3.21309 3.23934 3.25681 3.29388 3.31396 3.37471 3.42763 3.44439 3.44870 3.45149 3.46497 3.49054 3.49740 3.50879 3.51111 3.59973 3.79824 3.83993 3.88393 3.89162 3.95008 4.01844 4.04399 4.07417 4.08698 4.10050 4.11014 4.13164 4.19197 4.24541 4.26079 4.30038 4.33111 4.40552 4.42068 4.51227 4.52660 4.53244 4.55351 4.63254 4.67354 4.71195 4.78628 4.96029 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 S O O O O O O O O N N N N N 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 1.149853 0.213866 -0.538984 -0.608138 -0.607159 -0.613650 -0.581311 -0.441225 -0.635443 -0.643873 -0.599798 -0.521665 -0.227639 -0.520041 -0.628097 0.117622 -0.074005 0.595849 -0.325031 0.543105 0.196113 0.220464 0.292523 -0.308590 -0.331851 -0.348874 0.545838 0.286423 0.127487 0.146450 0.119494 0.110851 0.129786 0.348440 0.109672 0.091652 0.108736 0.106437 0.116606 0.112130 0.158633 0.305952 0.301391 -2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 23.9112 -1.5102 8.5527 25.4396 -283.1397 -226.5591 -202.4800 -37.0960 -50.6959 17.6940 -45.7468 10.8338 34.9129 -37.0960 -50.6959 17.6940 819.3538 -46.2231 8.6595 81.2769 75.4349 -23.0995 57.5623 -28.0529 82.4926 48.8739 -14718.0743 -5091.4888 -1572.2483 -986.2221 -1353.6921 -198.0798 213.8197 -204.6166 111.7122 -3137.9358 -2254.8971 -1185.8373 8.1301 -113.1184 -29.0629 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2176.585497 4.465E-9 3.489E-6 -44.035857,12.034979,32.0008781,-21.9307625,30.6840158,-18.0431795 C01 [X(C13H15N5O8S2)] -9.5768469 1.4038733 2.5470932 0.000000820 -0.000007502 -0.000005381 0.000004102 0.000004535 -0.000000577 0.000003345 -0.000004436 -0.000005617 0.000002657 -0.000008225 -0.000007669 -0.000000899 -0.000008604 -0.000004999 0.000000021 -0.000007435 -0.000004676 0.000004229 0.000003153 -0.000001518 -0.000001499 0.000002283 0.000002260 -0.000006174 -0.000002537 0.000003558 -0.000002752 -0.000002541 0.000000843 0.000001937 -0.000004651 -0.000004652 0.000001652 -0.000000364 -0.000001409 -0.000000598 0.000002648 0.000002444 0.000000440 0.000004037 0.000002091 0.000000589 0.000005264 0.000002978 0.000001127 -0.000002757 -0.000002679 0.000002483 -0.000001361 -0.000003147 0.000002627 -0.000003376 -0.000004706 0.000002043 -0.000001744 -0.000002906 0.000002370 0.000001951 -0.000000868 0.000001051 0.000002622 0.000000850 -0.000003341 0.000000681 0.000003785 0.000001904 0.000003438 0.000000714 -0.000004829 0.000002199 0.000005523 -0.000003739 0.000000901 0.000003711 0.000003695 0.000003722 -0.000000866 -0.000004042 -0.000001633 0.000002220 0.000001589 0.000004670 0.000001714 -0.000000421 -0.000002989 -0.000001657 0.000004057 -0.000000026 -0.000003497 0.000001680 -0.000000216 -0.000001587 0.000003661 -0.000001390 -0.000004028 0.000001184 -0.000003073 -0.000003016 -0.000000159 -0.000000860 -0.000000395 -0.000004607 0.000002343 0.000005411 -0.000004299 0.000003939 0.000006223 -0.000006322 0.000001308 0.000006311 -0.000003195 0.000002607 0.000004441 -0.000005230 -0.000000131 0.000004402 -0.000002630 0.000000049 0.000002296 0.000005024 0.000003410 -0.000002036 0.000001282 0.000005168 0.000002231 -0.000000834 0.000004924 0.000003884 418.2977999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;11;12;13;14;15;3;4;5;6;7;8;9;10;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9422,.8422,-.5745;-4.5898,3.5331,-.8294;2.2779,2.9166,-.7998;5.6533,2.1296,-.4172;4.5868,.5137,-1.9743;5.5045,-.2887,.1975;-1.1354,1.8741,1.8935;-1.4107,-1.5332,.6541;-.1446,-3.3812,-2.1697;.2803,-1.2946,-1.4392;3.4148,1.1024,.2376;.1736,.7487,.3773;-2.3831,-.7609,.0137;-4.2921,.9511,-1.0357;-6.241,1.7526,-2.1043;2.5813,.1527,1.0335;1.4271,1.2007,.9086;2.3786,1.9626,-.0532;3.0995,-.1826,2.4185;-1.002,1.0968,.9408;-2.2127,.5004,.2296;-1.1075,-2.7577,-.0711;-3.2352,1.4313,-.271;-2.3794,-3.5383,-.4057;-.2268,-3.5347,.9136;-3.2209,2.7836,-.056;-.2603,-2.442,-1.3522;-5.079,1.9215,-1.4022;2.3504,-.7477,.4543;1.2484,1.7573,1.8319;2.3597,-.7824,2.9588;3.2935,.7292,2.9927;4.028,-.7539,2.3499;.1761,-.0315,-.323;-3.0316,-2.9689,-1.0702;-2.9353,-3.7739,.5082;-2.1018,-4.4666,-.9064;-.7876,-3.7894,1.8188;.1207,-4.4562,.4413;.6465,-2.9414,1.2008;-2.5134,3.3612,.5169;-6.5702,2.5332,-2.6551;-6.312,.8606,-2.5774; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 123 C1[X(C13H15N5O8S2)] 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 0 418.2977999999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;11;12;13;14;15;3;4;5;6;7;8;9;10;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0S0O0O0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9422,.8422,-.5745;-4.5898,3.5331,-.8294;2.2779,2.9166,-.7998;5.6533,2.1296,-.4172;4.5868,.5137,-1.9743;5.5045,-.2887,.1975;-1.1354,1.8741,1.8935;-1.4107,-1.5332,.6541;-.1446,-3.3812,-2.1697;.2803,-1.2946,-1.4392;3.4148,1.1024,.2376;.1736,.7487,.3773;-2.3831,-.7609,.0137;-4.2921,.9511,-1.0357;-6.241,1.7526,-2.1043;2.5813,.1527,1.0335;1.4271,1.2007,.9086;2.3786,1.9626,-.0532;3.0995,-.1826,2.4185;-1.002,1.0969,.9408;-2.2127,.5004,.2296;-1.1075,-2.7577,-.0712;-3.2352,1.4313,-.271;-2.3794,-3.5383,-.4057;-.2268,-3.5347,.9136;-3.2209,2.7836,-.056;-.2603,-2.442,-1.3522;-5.079,1.9215,-1.4022;2.3504,-.7477,.4543;1.2484,1.7573,1.8319;2.3597,-.7824,2.9588;3.2935,.7292,2.9927;4.028,-.7539,2.3499;.1761,-.0315,-.323;-3.0316,-2.9689,-1.0702;-2.9353,-3.7739,.5082;-2.1018,-4.4666,-.9064;-.7876,-3.7894,1.8188;.1207,-4.4562,.4413;.6465,-2.9414,1.2008;-2.5134,3.3612,.5169;-6.5702,2.5332,-2.6551;-6.312,.8606,-2.5774; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 3 7 8 8 9 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 21 22 22 22 23 24 24 24 25 25 25 26 4 5 6 11 26 28 18 20 13 22 27 27 16 18 17 20 34 21 23 28 28 42 43 17 19 29 18 30 31 32 33 21 23 24 25 27 26 35 36 37 38 39 40 41 1.4791 1.4811 1.4802 1.7494 1.7418 1.779 1.2156 1.2368 1.3971 1.4551 1.2506 1.2713 1.4934 1.3778 1.4345 1.3493 1.0484 1.291 1.3901 1.302 1.3681 1.0105 1.0122 1.5641 1.5163 1.0953 1.5527 1.0928 1.095 1.0948 1.0923 1.5256 1.4706 1.5294 1.5327 1.568 1.3693 1.0914 1.0953 1.0906 1.0948 1.0922 1.0941 1.0781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 26 13 1 1 16 17 17 20 8 23 28 28 42 11 11 11 17 17 19 12 12 12 16 16 18 3 3 11 16 16 16 31 31 32 7 7 12 13 13 20 8 8 8 24 24 25 14 14 21 22 22 22 35 35 36 22 22 22 38 38 39 2 2 23 9 9 10 2 2 14 1 1 1 1 1 1 2 8 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 5 6 11 6 11 11 28 22 16 18 18 20 34 34 21 28 42 43 43 17 19 29 19 29 29 16 18 30 18 30 30 11 17 17 31 32 33 32 33 33 12 21 21 20 23 23 24 25 27 25 27 27 21 26 26 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 10 22 22 14 15 15 114.1382 115.2709 103.9429 114.4939 105.1966 101.7265 88.2381 112.4405 129.8013 130.6629 95.1521 121.6903 118.676 118.2275 111.8133 110.9077 117.4596 114.0963 113.7721 86.7406 115.8945 111.0149 118.2482 110.6734 111.9246 117.5979 117.4287 109.3014 85.7586 113.236 111.9405 132.989 135.6288 91.364 109.9299 110.8209 110.4071 108.4911 108.5893 108.542 125.2955 121.28 113.321 124.3799 118.0188 117.5833 111.4262 103.0678 110.5113 111.0784 111.9241 108.4523 119.816 115.8174 124.3583 111.3338 110.4446 108.8604 108.4776 108.4611 109.2186 110.7817 109.429 110.6339 108.9138 108.5442 108.4861 110.304 121.4085 128.2707 126.4258 115.6496 117.8623 114.7318 120.7046 124.4582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 5 6 6 28 28 26 26 22 13 13 13 1 1 1 18 18 18 1 1 16 16 20 20 20 34 34 34 17 17 34 34 8 8 28 28 23 23 42 42 43 43 11 11 11 19 19 19 29 29 29 11 11 11 17 17 17 29 29 29 12 12 16 16 30 30 7 7 12 12 13 13 20 20 8 8 8 25 25 25 27 27 27 8 8 8 24 24 24 27 27 27 8 8 24 24 25 25 14 14 21 21 1 1 1 1 1 1 2 2 2 2 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 11 11 11 11 11 11 26 26 28 28 13 22 22 22 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 23 23 28 28 28 28 28 28 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 26 26 26 26 16 18 16 18 16 18 23 41 14 15 21 24 25 27 17 19 29 17 19 29 3 17 3 17 16 18 30 16 18 30 7 21 7 21 20 23 21 26 2 15 2 14 2 14 12 18 30 12 18 30 12 18 30 31 32 33 31 32 33 31 32 33 3 11 3 11 3 11 13 23 13 23 14 26 14 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 10 9 10 9 10 2 41 2 41 -145.0169 64.5449 94.7142 -55.724 -24.9661 -175.4043 -0.282 -178.9084 0.2802 176.7104 -149.0859 -51.4403 -170.6301 73.6635 -165.7296 74.3154 -54.8178 -7.8009 -127.7559 103.1109 -13.1129 165.4789 -170.7438 7.848 135.6375 -124.1516 4.7362 -30.5853 69.6256 -161.4865 4.1991 -179.4775 170.4814 -13.1953 7.4678 -174.1183 -179.0324 -0.0404 -0.1908 -176.468 28.5471 -155.3858 165.439 -18.4939 125.7537 6.9085 -105.1716 -116.4737 124.6811 12.601 14.5046 -104.3407 143.5793 173.0782 53.1565 -67.1404 72.1792 -47.7426 -168.0394 -58.2318 -178.1536 61.5496 52.041 -126.486 171.0457 -7.4813 -75.5874 105.8856 -128.1186 53.4611 55.3924 -123.0279 -4.62 176.4792 173.9032 -4.9976 63.0463 -57.5321 -177.438 177.3493 56.7708 -63.1351 -61.2655 178.1561 58.2501 63.7213 -176.1797 -56.702 -55.7094 64.3895 -176.1328 -179.1073 -59.0084 60.4694 -167.8733 14.8118 -43.0525 139.6325 79.8351 -97.4799 0.2503 178.7571 179.1909 -2.3024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00165 0.00251 0.00270 0.00281 0.00365 0.00460 0.00542 0.00589 0.00606 0.00799 0.01278 0.01303 0.01471 0.01576 0.01779 0.02193 0.02419 0.02949 0.03161 0.03313 0.03432 0.03703 0.03758 0.04362 0.04379 0.04435 0.04450 0.04524 0.04566 0.04596 0.04718 0.05052 0.05305 0.05871 0.05971 0.06586 0.06974 0.07844 0.07972 0.09313 0.09378 0.10871 0.12002 0.12150 0.12276 0.12391 0.12436 0.12756 0.13167 0.13307 0.14159 0.14444 0.14597 0.14946 0.14973 0.15177 0.15225 0.16302 0.16919 0.17021 0.17389 0.17726 0.17944 0.18646 0.18983 0.19146 0.19529 0.19928 0.20474 0.21476 0.21571 0.22285 0.22962 0.24140 0.24686 0.24947 0.25658 0.26039 0.26794 0.27546 0.27741 0.28295 0.28397 0.29830 0.30537 0.32508 0.33405 0.33670 0.33690 0.33816 0.33927 0.34109 0.34168 0.34207 0.34428 0.34597 0.34845 0.34871 0.35321 0.36080 0.37278 0.37955 0.38998 0.42158 0.44690 0.45286 0.47021 0.47394 0.47473 0.48922 0.49400 0.53415 0.53601 0.54235 0.55313 0.57582 0.58889 0.65405 0.75760 0.77650 0.83743 1.52258 Angle between quadratic step and forces= 75.51 degrees. 1 2 0.00000654 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 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 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 2.79507 2.79883 2.79721 3.30586 3.29156 3.36175 2.29713 2.33715 2.64021 2.74971 2.36322 2.40243 2.82204 2.60359 2.71077 2.54990 1.98123 2.43955 2.62694 2.46041 2.58531 1.90959 1.91283 2.95566 2.86544 2.06976 2.93412 2.06503 2.06928 2.06885 2.06414 2.88288 2.77908 2.89012 2.89642 2.96307 2.58759 2.06243 2.06983 2.06101 2.06893 2.06401 2.06759 2.03738 1.99209 2.01186 1.81415 1.99830 1.83603 1.77546 1.54005 1.96246 2.26546 2.28050 1.66072 2.12390 2.07129 2.06346 1.95151 1.93570 2.05006 1.99136 1.98570 1.51391 2.02274 1.93758 2.06382 1.93161 1.95345 2.05247 2.04952 1.90767 1.49677 1.97634 1.95373 2.32110 2.36717 1.59460 1.91864 1.93419 1.92697 1.89353 1.89524 1.89442 2.18682 2.11674 1.97782 2.17084 2.05982 2.05222 1.94475 1.79887 1.92879 1.93868 1.95344 1.89285 2.09118 2.02139 2.17046 1.94314 1.92762 1.89997 1.89329 1.89300 1.90622 1.93350 1.90990 1.93093 1.90090 1.89445 1.89344 1.92517 2.11898 2.23875 2.20655 2.01847 2.05708 2.00245 2.10669 2.17221 -2.53102 1.12652 1.65307 -0.97257 -0.43574 -3.06138 -0.00492 -3.12254 0.00489 3.08418 -2.60204 -0.89780 -2.97806 1.28567 -2.89253 1.29705 -0.95675 -0.13615 -2.22976 1.79962 -0.22886 2.88815 -2.98004 0.13697 2.36732 -2.16686 0.08266 -0.53381 1.21520 -2.81847 0.07329 -3.13247 2.97546 -0.23030 0.13034 -3.03894 -3.12470 -0.00071 -0.00333 -3.07995 0.49824 -2.71199 2.88746 -0.32278 2.19482 0.12058 -1.83559 -2.03285 2.17610 0.21993 0.25315 -1.82109 2.50593 3.02078 0.92776 -1.17182 1.25976 -0.83326 -2.93284 -1.01634 -3.10937 1.07424 0.90829 -2.20760 2.98531 -0.13057 -1.31925 1.84805 -2.23609 0.93307 0.96678 -2.14724 -0.08063 3.08014 3.03518 -0.08722 1.10037 -1.00412 -3.09688 3.09533 0.99084 -1.10192 -1.06928 3.10941 1.01666 1.11215 -3.07492 -0.98964 -0.97231 1.12381 -3.07410 -3.12601 -1.02989 1.05539 -2.92994 0.25851 -0.75141 2.43705 1.39338 -1.70134 0.00437 3.11990 3.12747 -0.04018 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 2.79883 2.79721 3.30586 3.29156 3.36174 2.29713 2.33715 2.64021 2.74971 2.36322 2.40243 2.82204 2.60359 2.71077 2.54990 1.98123 2.43955 2.62694 2.46041 2.58531 1.90959 1.91283 2.95566 2.86544 2.06976 2.93412 2.06503 2.06928 2.06885 2.06414 2.88288 2.77908 2.89012 2.89641 2.96307 2.58759 2.06243 2.06983 2.06101 2.06893 2.06401 2.06759 2.03738 1.99209 2.01186 1.81415 1.99830 1.83603 1.77546 1.54005 1.96246 2.26546 2.28050 1.66072 2.12390 2.07129 2.06346 1.95151 1.93570 2.05005 1.99135 1.98570 1.51391 2.02274 1.93758 2.06382 1.93161 1.95345 2.05247 2.04952 1.90767 1.49677 1.97634 1.95373 2.32110 2.36717 1.59460 1.91864 1.93419 1.92697 1.89353 1.89524 1.89442 2.18682 2.11674 1.97782 2.17084 2.05982 2.05222 1.94475 1.79887 1.92879 1.93868 1.95344 1.89285 2.09118 2.02139 2.17046 1.94314 1.92762 1.89997 1.89329 1.89300 1.90622 1.93350 1.90990 1.93093 1.90090 1.89445 1.89344 1.92517 2.11898 2.23875 2.20655 2.01847 2.05708 2.00245 2.10669 2.17221 -2.53103 1.12651 1.65307 -0.97257 -0.43575 -3.06139 -0.00492 -3.12254 0.00489 3.08418 -2.60204 -0.89780 -2.97806 1.28567 -2.89253 1.29705 -0.95675 -0.13615 -2.22976 1.79962 -0.22886 2.88815 -2.98004 0.13697 2.36733 -2.16685 0.08267 -0.53381 1.21520 -2.81847 0.07328 -3.13248 2.97546 -0.23030 0.13034 -3.03894 -3.12470 -0.00071 -0.00333 -3.07995 0.49825 -2.71199 2.88745 -0.32278 2.19482 0.12058 -1.83559 -2.03285 2.17610 0.21993 0.25316 -1.82109 2.50593 3.02079 0.92776 -1.17182 1.25977 -0.83326 -2.93284 -1.01634 -3.10936 1.07424 0.90828 -2.20760 2.98531 -0.13057 -1.31925 1.84805 -2.23609 0.93307 0.96678 -2.14724 -0.08063 3.08015 3.03519 -0.08722 1.10036 -1.00413 -3.09688 3.09533 0.99083 -1.10192 -1.06929 3.10941 1.01665 1.11215 -3.07492 -0.98964 -0.97231 1.12381 -3.07410 -3.12601 -1.02989 1.05539 -2.92993 0.25852 -0.75140 2.43705 1.39339 -1.70134 0.00437 3.11990 3.12747 -0.04018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000035 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.216538e-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 1 1 1 1 2 2 3 7 8 8 9 10 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 19 19 19 20 21 22 22 22 23 24 24 24 25 25 25 26 4 5 6 11 26 28 18 20 13 22 27 27 16 18 17 20 34 21 23 28 28 42 43 17 19 29 18 30 31 32 33 21 23 24 25 27 26 35 36 37 38 39 40 41 1.4791 1.4811 1.4802 1.7494 1.7418 1.779 1.2156 1.2368 1.3971 1.4551 1.2506 1.2713 1.4934 1.3778 1.4345 1.3493 1.0484 1.291 1.3901 1.302 1.3681 1.0105 1.0122 1.5641 1.5163 1.0953 1.5527 1.0928 1.095 1.0948 1.0923 1.5256 1.4706 1.5294 1.5327 1.568 1.3693 1.0914 1.0953 1.0906 1.0948 1.0922 1.0941 1.0781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 26 13 1 1 16 17 17 20 8 23 28 28 42 11 11 11 17 17 19 12 12 12 16 16 18 3 3 11 16 16 16 31 31 32 7 7 12 13 13 20 8 8 8 24 24 25 14 14 21 22 22 22 35 35 36 22 22 22 38 38 39 2 2 23 9 9 10 2 2 14 1 1 1 1 1 1 2 8 11 11 11 12 12 12 13 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 5 6 11 6 11 11 28 22 16 18 18 20 34 34 21 28 42 43 43 17 19 29 19 29 29 16 18 30 18 30 30 11 17 17 31 32 33 32 33 33 12 21 21 20 23 23 24 25 27 25 27 27 21 26 26 35 36 37 36 37 37 38 39 40 39 40 40 23 41 41 10 22 22 14 15 15 114.1382 115.2709 103.9429 114.4939 105.1966 101.7265 88.2381 112.4405 129.8013 130.6629 95.1521 121.6903 118.676 118.2275 111.8133 110.9077 117.4596 114.0963 113.7721 86.7406 115.8945 111.0149 118.2482 110.6734 111.9246 117.5979 117.4287 109.3014 85.7586 113.236 111.9405 132.989 135.6288 91.364 109.9299 110.8209 110.4071 108.4911 108.5893 108.542 125.2955 121.28 113.321 124.3799 118.0188 117.5833 111.4262 103.0678 110.5113 111.0784 111.9241 108.4523 119.816 115.8174 124.3583 111.3338 110.4446 108.8604 108.4776 108.4611 109.2186 110.7817 109.429 110.6339 108.9138 108.5442 108.4861 110.304 121.4085 128.2707 126.4258 115.6496 117.8623 114.7318 120.7046 124.4582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 28 28 26 26 22 13 13 13 1 1 1 18 18 18 1 1 16 16 20 20 20 34 34 34 17 17 34 34 8 8 28 28 23 23 42 42 43 43 11 11 11 19 19 19 29 29 29 11 11 11 17 17 17 29 29 29 12 12 16 16 30 30 7 7 12 12 13 13 20 20 8 8 8 25 25 25 27 27 27 8 8 8 24 24 24 27 27 27 8 8 24 24 25 25 14 14 21 1 1 1 1 1 1 2 2 2 2 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 11 11 11 11 11 11 26 26 28 28 13 22 22 22 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 20 20 20 20 21 21 23 23 28 28 28 28 28 28 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 26 26 26 16 18 16 18 16 18 23 41 14 15 21 24 25 27 17 19 29 17 19 29 3 17 3 17 16 18 30 16 18 30 7 21 7 21 20 23 21 26 2 15 2 14 2 14 12 18 30 12 18 30 12 18 30 31 32 33 31 32 33 31 32 33 3 11 3 11 3 11 13 23 13 23 14 26 14 26 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 10 9 10 9 10 2 41 2 -145.0169 64.5449 94.7142 -55.724 -24.9661 -175.4043 -0.282 -178.9084 0.2802 176.7104 -149.0859 -51.4403 -170.6301 73.6635 -165.7296 74.3154 -54.8178 -7.8009 -127.7559 103.1109 -13.1129 165.4789 -170.7438 7.848 135.6375 -124.1516 4.7362 -30.5853 69.6256 -161.4865 4.1991 -179.4775 170.4814 -13.1953 7.4678 -174.1183 -179.0324 -0.0404 -0.1908 -176.468 28.5471 -155.3858 165.439 -18.4939 125.7537 6.9085 -105.1716 -116.4737 124.6811 12.601 14.5046 -104.3407 143.5793 173.0782 53.1565 -67.1404 72.1792 -47.7426 -168.0394 -58.2318 -178.1536 61.5496 52.041 -126.486 171.0457 -7.4813 -75.5874 105.8856 -128.1186 53.4611 55.3924 -123.0279 -4.62 176.4792 173.9032 -4.9976 63.0463 -57.5321 -177.438 177.3493 56.7708 -63.1351 -61.2655 178.1561 58.2501 63.7213 -176.1797 -56.702 -55.7094 64.3895 -176.1328 -179.1073 -59.0084 60.4694 -167.8733 14.8118 -43.0525 139.6325 79.8351 -97.4799 0.2503 178.7571 179.1909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 503 A 503 A 503 937 503 113 113 3110.2588285377 43 43 43 1.00e+00 60 F 0.000000 9.907875 0.000000 3.384154 6.895430 0.000000 1.479087 10.347059 3.486979 0.000000 1.481079 9.728165 3.533297 2.484547 0.000000 1.480219 10.842349 4.656132 2.499605 2.490483 0.000000 6.640275 4.701026 4.471160 7.175724 7.039404 7.186285 0.000000 6.892898 6.162344 5.959924 8.028957 6.860605 7.041168 3.636138 0.000000 6.801335 8.328518 6.885381 8.188786 6.131442 6.861496 6.716402 3.604497 0.000000 5.200679 6.884559 4.704671 6.452793 4.701249 5.566211 4.811637 2.701550 2.251262 0.000000 1.749384 8.433258 2.379038 2.548524 2.571438 2.510768 4.903200 5.514075 6.210234 4.287393 0.000000 4.863563 5.647947 3.242428 5.706565 5.006081 5.433884 2.297565 2.791764 4.862648 2.736120 3.263349 0.000000 7.521691 4.900890 5.992545 8.551242 7.359010 7.903851 3.468931 1.397140 4.079747 3.080489 6.093976 2.991293 0.000000 9.246480 2.607286 6.861792 10.034067 8.939025 9.951468 4.404244 4.162867 6.103811 5.110096 7.812785 4.688327 2.770663 0.000000 11.324039 2.742586 8.696480 12.019275 10.899186 12.141771 6.485726 6.460411 7.970368 7.228830 9.956935 6.950809 5.068270 2.362735 0.000000 2.938551 8.143884 3.330520 3.930633 3.633021 3.072294 4.185295 4.349999 5.493632 3.674697 1.493361 2.565699 5.149724 7.222400 9.499420 0.000000 3.832040 6.683083 2.566470 4.525662 4.332047 4.398846 2.826585 3.948706 5.739423 3.613040 2.100201 1.434475 4.377900 6.045808 8.257218 1.564071 0.000000 2.845982 7.185197 1.215590 3.299169 3.265906 3.860447 4.018092 5.203787 6.277164 4.114989 1.377759 2.553518 5.485870 6.818065 8.862713 2.120820 1.552668 0.000000 3.661147 9.136811 4.542851 4.461978 4.689706 3.275441 4.737082 5.027911 6.465934 4.905769 2.550919 3.687113 6.014696 8.237319 10.556829 1.516326 2.643958 3.351266 0.000000 6.139589 4.684169 4.135077 6.870481 6.330208 6.693796 1.236765 2.677004 5.519389 3.609392 4.472361 1.349348 2.493602 3.840941 6.095080 3.706755 2.431484 3.628415 4.543458 0.000000 7.208046 3.996147 5.202201 8.058909 7.147675 7.757507 2.411676 2.226875 5.010081 3.496002 5.659525 2.403727 1.290955 2.475504 4.821036 4.873350 3.768191 4.826705 5.785980 1.525553 0.000000 7.057756 7.230131 6.647529 8.349473 6.837286 7.063084 5.031287 1.455086 2.391669 2.436809 5.953678 3.759956 2.370936 4.982642 7.129445 4.826789 4.801367 5.868044 5.525313 3.986530 3.453550 0.000000 8.204245 2.562057 5.734131 8.917097 8.057676 8.919695 3.048048 3.601795 6.026403 4.599390 6.677480 3.536449 2.369175 1.390118 3.535377 6.096614 4.814729 5.643037 7.068760 2.562756 1.470625 4.702615 0.000000 8.533680 7.420954 7.969463 9.831050 8.210145 8.548687 6.010699 2.466209 2.851423 3.629914 7.451322 5.050744 2.808954 4.920398 6.766949 6.348508 6.218968 7.281662 7.018284 5.019497 4.091840 1.529387 5.044616 0.000000 6.934719 8.486894 7.129412 8.272266 6.920940 6.625497 5.571402 2.339877 3.088261 3.287937 5.934667 4.335380 3.626748 6.359935 8.557696 4.636419 5.015924 6.159756 4.956401 4.696028 4.549044 1.532717 5.925803 2.524747 0.000000 8.406770 1.741818 5.550451 8.905565 8.354090 9.253946 2.996181 4.734465 7.206642 5.550053 6.851556 3.981320 3.642776 2.337807 3.792024 6.463274 5.003916 5.659264 7.407346 2.960085 2.512101 5.930560 1.369294 6.387235 7.058667 0.000000 6.201375 7.397261 5.955030 7.532870 5.711125 6.345974 5.470745 2.484904 1.250562 1.271309 5.347520 3.655164 3.032817 5.279050 7.343642 4.527556 4.607394 5.296359 5.532828 4.281506 3.869319 1.567989 5.002148 2.566785 2.515783 6.144204 0.000000 10.113141 1.778959 7.448359 10.779455 9.784511 10.929569 5.139668 5.442368 7.283976 6.250399 8.689298 5.668543 4.058073 1.301993 1.368086 8.230560 6.941804 7.578713 9.268966 4.774082 3.591372 6.280028 2.217973 6.171753 7.660070 2.451139 6.500947 0.000000 3.209986 8.254668 3.873678 4.466297 3.534171 3.197715 4.593029 3.847431 4.477227 2.858186 2.145429 2.642638 4.753911 7.016300 9.306434 1.095272 2.203522 2.757588 2.176947 3.857129 4.736007 4.033965 6.039291 5.558561 3.823580 6.615822 3.598532 8.109688 0.000000 4.502523 6.657347 3.054422 4.959880 5.213266 4.997246 2.387410 4.391531 6.660200 4.577274 2.768392 2.070780 4.778552 6.290483 8.460753 2.233620 1.092769 2.207453 2.744839 2.508860 4.015723 5.436639 4.962970 6.797923 5.569985 4.958978 5.481688 7.107895 3.063928 0.000000 4.668309 9.014986 5.274134 5.543018 5.565504 4.214111 4.517469 4.482348 6.271152 4.891659 3.474315 3.713141 5.582824 7.950340 10.297263 2.151806 3.001001 4.075242 1.095018 4.347980 5.477321 5.010379 6.829024 6.432272 4.295072 7.276550 5.310702 9.036811 2.504805 2.992554 0.000000 3.931427 9.198714 4.494321 4.376917 5.137092 3.706524 4.704637 5.719860 7.440881 5.728551 2.782948 4.071109 6.581616 8.591755 10.859685 2.162853 2.837099 3.411118 1.094788 4.774543 6.164792 6.396410 7.332696 7.870347 5.907230 7.480077 6.447012 9.530741 3.084549 2.566501 1.777091 0.000000 3.454733 10.136666 5.143470 4.314233 4.540591 2.651308 5.811592 5.749991 6.688818 5.356678 2.878120 4.583083 6.823420 9.142904 11.470565 2.155783 3.558417 3.984274 1.092295 5.541750 6.709285 6.020785 8.024831 7.510047 5.281923 8.417082 5.911386 10.206502 2.531342 3.781610 1.776162 1.775449 0.000000 4.852080 5.972974 3.651885 5.888884 4.741079 5.359977 3.203769 2.393303 3.838503 1.688859 3.476897 1.048423 2.682291 4.630125 6.894563 2.767527 2.144821 2.983283 4.010676 2.063529 2.508872 3.023773 3.712061 4.339978 3.736845 4.419836 2.657111 5.709190 2.417582 2.998874 4.012788 4.614175 4.743748 0.000000 8.851645 6.690429 7.931148 10.091968 8.425240 9.036331 5.986118 2.767956 3.116652 3.729333 7.735668 5.117548 2.543760 4.117807 5.801950 6.758270 6.417247 7.390759 7.584545 4.969261 3.794240 2.178219 4.476834 1.091389 3.481723 5.844232 2.834976 5.312059 6.018531 7.005514 7.076672 8.377884 8.151087 4.413135 0.000000 9.194319 7.610435 8.582026 10.462836 9.007041 9.136368 6.087582 2.714097 3.887555 4.503211 8.010877 5.489678 3.102859 5.152690 6.949498 6.791659 6.628535 7.839593 7.277776 5.258233 4.343938 2.170020 5.271771 1.095307 2.749079 6.587885 3.520016 6.378281 6.090851 7.060432 6.556770 8.077611 7.810192 4.937325 1.774417 0.000000 8.826813 8.378044 8.585224 10.192712 8.407203 8.748158 6.998476 3.393830 2.569952 4.002500 7.921830 5.833163 3.828632 5.845145 7.566171 6.858080 6.918583 7.882699 7.514186 5.964422 5.096537 2.146378 6.039394 1.090642 2.774336 7.385174 2.772933 7.065228 5.958500 7.580248 6.958364 8.444473 7.871633 5.019955 1.770446 1.782035 0.000000 7.746642 8.665388 7.824650 9.028801 7.860498 7.380674 5.674688 2.614454 4.060550 4.240104 6.640011 4.857632 3.869869 6.549983 8.708880 5.244644 5.534882 6.827478 5.336567 4.969159 4.791596 2.176847 6.133059 2.746851 1.094833 7.255335 3.485509 7.836154 4.578261 5.908635 4.499693 6.200895 5.717195 4.431491 3.748969 2.516027 3.100412 0.000000 7.235481 9.361153 7.781518 8.644034 7.104965 6.812736 6.615039 3.306691 2.836058 3.681958 6.464534 5.205556 4.484027 7.133877 9.246600 5.258046 5.824584 6.822261 5.571989 5.687332 5.482435 2.157753 6.814078 2.794630 1.092225 7.989153 2.723735 8.432624 4.327152 6.466310 4.984748 6.592761 5.711124 4.490559 3.799073 3.131853 2.599198 1.779562 0.000000 5.993363 8.570874 6.401571 7.307572 6.127320 5.625272 5.181126 2.552294 3.489941 3.132927 4.994314 3.810353 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0.2224623 0.0887033 0.0729746 1 -2176.58549700 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. 132 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 3.20D+02 8.94D+00. AX will form 48 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 9.36D+01 1.37D+00. 131 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 9.56D-01 6.67D-02. 129 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 5.43D-03 5.70D-03. 129 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 1.26D-05 3.30D-04. 110 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 1.73D-08 1.02D-05. 42 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 1.98D-11 2.77D-07. 5 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 1.91D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 810 with 132 vectors. Isotropic polarizability for W= 0.000000 308.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11217.300S 2021-10-18T22:22:17.000 -89.10685 -88.91307 -19.17828 -19.12968 -19.11826 -19.11218 -19.11078 -19.11021 -19.07540 -19.06631 -14.38170 -14.36037 -14.35880 -14.34618 -14.32552 -10.29156 -10.29082 -10.28958 -10.25120 -10.23500 -10.23201 -10.23193 -10.22932 -10.22932 -10.21473 -10.17536 -10.17081 -10.16245 -8.12485 -7.97485 -6.09090 -6.08899 -6.08887 -5.93896 -5.93545 -5.93136 -1.10326 -1.07774 -1.03996 -1.03069 -1.00046 -0.98101 -0.96325 -0.96020 -0.95263 -0.91629 -0.91050 -0.90625 -0.86993 -0.79751 -0.76926 -0.75725 -0.72860 -0.72246 -0.68210 -0.65466 -0.62060 -0.60947 -0.60181 -0.58681 -0.57844 -0.55740 -0.54012 -0.51408 -0.50800 -0.49825 -0.49625 -0.48590 -0.47403 -0.47166 -0.46166 -0.44893 -0.44399 -0.43751 -0.43632 -0.43223 -0.42612 -0.41890 -0.41002 -0.40803 -0.40357 -0.40064 -0.39281 -0.38557 -0.38236 -0.37998 -0.37171 -0.37045 -0.36496 -0.36355 -0.35354 -0.35145 -0.34626 -0.33092 -0.32945 -0.32186 -0.32059 -0.31171 -0.29733 -0.29604 -0.28598 -0.28398 -0.27631 -0.27266 -0.26398 -0.24634 -0.24209 -0.24088 -0.23122 -0.22981 -0.22025 -0.21336 -0.19989 -0.04252 -0.00143 0.01123 0.01178 0.03583 0.06944 0.07986 0.08854 0.09917 0.10570 0.10798 0.11591 0.11984 0.12603 0.13596 0.13965 0.15018 0.15629 0.16072 0.16227 0.16526 0.17354 0.17415 0.17951 0.19079 0.20214 0.20517 0.21757 0.22076 0.22299 0.22864 0.23598 0.24192 0.24898 0.25930 0.26291 0.26805 0.27806 0.28617 0.29005 0.30496 0.32434 0.32771 0.34131 0.35828 0.36296 0.37206 0.37431 0.37820 0.39097 0.39793 0.40352 0.40797 0.41462 0.43485 0.43981 0.47306 0.47583 0.50689 0.50971 0.51204 0.52010 0.53936 0.54351 0.54959 0.55121 0.56631 0.57282 0.57346 0.58060 0.58391 0.59283 0.59927 0.60959 0.61613 0.62296 0.63234 0.64379 0.64433 0.65018 0.65202 0.66333 0.66901 0.67224 0.68073 0.68579 0.68908 0.69069 0.70827 0.71244 0.72445 0.73164 0.73998 0.74814 0.75371 0.76374 0.77131 0.78085 0.78792 0.79837 0.80230 0.80731 0.81451 0.81713 0.82098 0.82314 0.83469 0.83980 0.84152 0.84842 0.85598 0.86068 0.86490 0.86936 0.87315 0.88558 0.88883 0.89407 0.89831 0.90475 0.90874 0.91281 0.91443 0.92384 0.93196 0.93976 0.94317 0.95208 0.95900 0.96726 0.97216 0.98409 0.99093 0.99448 1.00511 1.01271 1.02239 1.02662 1.03705 1.03948 1.04802 1.05197 1.05363 1.06458 1.07087 1.07679 1.08730 1.09203 1.10610 1.11513 1.12565 1.14157 1.14834 1.15184 1.16784 1.17272 1.17712 1.18276 1.20388 1.20919 1.22032 1.23668 1.25038 1.26658 1.27233 1.29876 1.30594 1.31319 1.32323 1.34111 1.34335 1.35320 1.38037 1.38619 1.39717 1.40469 1.40496 1.41742 1.43730 1.46772 1.47030 1.47669 1.48593 1.50273 1.51600 1.52213 1.53304 1.55510 1.55909 1.56970 1.58495 1.59298 1.60593 1.61751 1.62534 1.64512 1.65217 1.66060 1.66762 1.67587 1.68758 1.69409 1.71341 1.71698 1.73038 1.74509 1.76493 1.77871 1.78630 1.79321 1.79383 1.79768 1.80000 1.82267 1.82362 1.83069 1.84283 1.84749 1.85040 1.85461 1.85564 1.86289 1.86490 1.86842 1.87920 1.89243 1.89502 1.90031 1.91369 1.91937 1.92464 1.92782 1.93837 1.95772 1.96164 1.96956 1.98495 1.98939 1.99021 1.99865 2.00626 2.01182 2.02052 2.02623 2.03380 2.04733 2.05206 2.06039 2.07085 2.07900 2.08744 2.08907 2.10061 2.10812 2.11413 2.11498 2.12770 2.12936 2.14025 2.15046 2.15573 2.15819 2.17017 2.17696 2.18204 2.18379 2.19422 2.20812 2.21885 2.23222 2.24410 2.25168 2.26551 2.27089 2.29491 2.29974 2.31957 2.32855 2.33239 2.34412 2.34819 2.36172 2.38007 2.39296 2.40811 2.42141 2.42620 2.43889 2.45164 2.45763 2.46441 2.48553 2.49832 2.52294 2.52791 2.54994 2.55374 2.56011 2.56998 2.59438 2.60170 2.61695 2.63314 2.64056 2.65618 2.66471 2.66544 2.68649 2.69400 2.70253 2.71355 2.72013 2.72662 2.73251 2.74697 2.76076 2.77489 2.77731 2.78166 2.79999 2.81648 2.83294 2.84065 2.84706 2.85166 2.87486 2.88033 2.88746 2.89670 2.90871 2.91851 2.92517 2.94932 2.95608 2.96432 2.98367 3.00252 3.04129 3.04933 3.05920 3.07666 3.09132 3.10684 3.12152 3.18969 3.20733 3.21309 3.23934 3.25681 3.29388 3.31396 3.37471 3.42763 3.44439 3.44870 3.45149 3.46497 3.49054 3.49740 3.50879 3.51111 3.59973 3.79824 3.83993 3.88393 3.89162 3.95008 4.01844 4.04399 4.07417 4.08698 4.10050 4.11014 4.13164 4.19197 4.24541 4.26079 4.30038 4.33111 4.40552 4.42068 4.51227 4.52660 4.53244 4.55351 4.63254 4.67354 4.71195 4.78628 4.96029 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 S O O O O O O O O N N N N N 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 1.149853 0.213866 -0.538985 -0.608138 -0.607159 -0.613650 -0.581312 -0.441225 -0.635444 -0.643873 -0.599798 -0.521666 -0.227639 -0.520041 -0.628097 0.117621 -0.074005 0.595851 -0.325031 0.543106 0.196113 0.220464 0.292522 -0.308590 -0.331850 -0.348873 0.545838 0.286423 0.127487 0.146449 0.119494 0.110851 0.129786 0.348440 0.109672 0.091652 0.108736 0.106437 0.116606 0.112130 0.158633 0.305952 0.301391 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O O O N N N N N C C C C C C C C C C C C C 1.149853 0.213866 -0.538985 -0.608138 -0.607159 -0.613650 -0.581312 -0.441225 -0.635444 -0.643873 -0.599798 -0.173225 -0.227639 -0.520041 -0.020754 0.245108 0.072444 0.595851 0.035100 0.543106 0.196113 0.220464 0.292522 0.001471 0.003322 -0.190239 0.545838 0.286423 -2.00001 338.450 -45.204 359.820 -20.259 -7.044 228.043 355.469 -46.539 447.189 -26.042 -17.377 279.796 -0.0025 -0.0013 0.0006 2.4983 6.1098 7.3587 17.3663 29.4607 34.3728 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 17.2719 28.9240 34.0524 37.0586 38.9263 43.4666 54.0768 70.8617 85.0632 87.9840 101.5187 121.8195 138.6268 150.0917 161.4857 187.5605 193.6673 203.5919 227.2443 229.9962 239.6471 250.5751 255.8915 265.7187 273.7633 278.3371 294.9582 296.7220 319.6292 326.2299 331.3046 361.0594 382.2440 390.2574 411.7327 416.2813 469.8464 487.4448 494.9130 506.3301 512.1548 535.4982 577.0625 578.6114 592.1950 603.8332 611.0651 622.1132 645.5674 666.9993 704.0610 714.1746 733.9627 758.0219 771.4062 778.9651 794.8359 830.1071 860.2505 878.6536 898.3600 915.2850 939.8897 941.3762 953.4801 979.4619 982.9679 1001.3665 1003.2327 1025.8506 1050.2528 1102.2091 1122.6645 1138.1669 1148.8835 1160.4011 1185.3528 1198.1758 1215.5738 1222.2768 1224.4996 1231.4069 1232.2429 1238.2498 1314.1836 1314.8863 1341.9753 1358.4723 1382.3786 1390.2485 1397.2483 1398.8377 1417.2176 1420.8406 1482.3401 1488.5317 1491.7124 1493.8791 1507.0405 1513.8158 1541.8600 1588.9485 1636.7213 1647.1713 1654.8408 1683.4191 1721.6431 1825.1594 2937.5571 3047.9782 3048.2736 3055.5289 3074.8694 3114.2231 3119.2449 3119.7900 3133.6226 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