Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 79 80 417 (5D, 7F) def2SVP 120 120 C1[X(C20H19BNO)] C1[X(C20H19BNO)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 281.03109999999987 0 2 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,39,41,5,4,14,15,12,13,37,11;28,33,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,3.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHC3HC3HOCHHHBHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;;s28;s28;s30;s30;s32;s33;s33;s33;s11s12s13;s28;s12s16;s39;s13s18;s41;/rC:-2.347,-3.0087,-1.1375;-3.5181,-2.2684,-1.42;-3.4311,-.8788,-1.3208;-2.2529,-.2736,-.9276;-1.1969,-2.3692,-.7585;-2.3323,-4.0955,-1.2315;-4.4411,-2.7612,-1.7258;-4.2858,-.2429,-1.5606;-2.1482,.8064,-.8984;-.275,-2.9138,-.5677;-1.1187,-1,-.6249;.5244,1.1399,-.4283;1.4156,-1.0891,.2888;1.9379,1.1037,-.4943;2.4648,-.2098,-.0595;.6278,3.463,-1.1418;2.6793,2.2139,-.8929;3.0861,-2.7279,.9415;3.7999,-.5902,.064;2.0173,3.397,-1.224;.1119,4.3954,-1.3836;3.77,2.1666,-.9437;4.1073,-1.8587,.5592;3.332,-3.7112,1.3493;4.6042,.096,-.2127;2.5894,4.2733,-1.5376;5.151,-2.1654,.6602;-.6635,-.0626,1.9564;-.6142,-1.11,2.2624;-1.9235,.4895,1.9066;-2.8258,-.1313,1.8432;-2.1091,1.8065,1.8705;-3.4228,2.2553,1.6353;-4.1056,1.9305,2.4379;-3.3915,3.3507,1.6118;-3.8004,1.8785,.669;.0336,-.3171,.04;.1615,.5804,2.2733;-.1099,2.3438,-.7437;-1.194,2.4499,-.6621;1.7487,-2.3408,.8108;.9692,-3.0332,1.1446; /usr/local/CompChem/Gaussian/g16/g16 Output=24_OMe_TS.log chk=24_OMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 12 1 12 1 16 12 1 1 1 11 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 1 0 1 0 0 1 1 1 3 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 28 28 28 30 30 32 33 33 33 39 41 2 5 6 3 7 4 8 9 11 10 11 37 14 37 39 15 37 41 15 17 19 20 21 39 20 22 23 24 41 23 25 26 27 29 30 37 38 31 32 33 34 35 36 40 42 1.414 1.3693 1.091 1.3959 1.0901 1.3817 1.0919 1.0855 1.3805 1.0876 1.378 1.4953 1.4156 1.6072 1.3968 1.4125 1.6024 1.3966 1.4805 1.3932 1.3937 1.3935 1.0926 1.3984 1.3956 1.0929 1.3944 1.0926 1.3984 1.396 1.0929 1.0925 1.0925 1.0923 1.3765 2.0552 1.093 1.0971 1.3305 1.4081 1.1027 1.096 1.1038 1.0923 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 37 15 15 37 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 29 29 29 30 30 37 28 28 31 30 32 32 32 34 34 35 11 11 11 12 12 13 12 12 16 13 13 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 30 30 30 32 33 33 33 33 33 33 37 37 37 37 37 37 39 39 39 41 41 41 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 37 37 37 39 39 37 41 41 15 17 17 14 19 19 21 39 39 20 22 22 24 41 41 23 25 25 17 26 26 19 27 27 30 37 38 37 38 38 31 32 32 33 34 35 36 35 36 36 12 13 28 13 28 28 16 40 40 18 42 42 120.4233 121.0276 118.5413 117.0873 121.3789 121.517 120.6263 121.0221 118.3489 121.7149 122.1791 116.002 121.7719 122.5891 115.6212 117.0575 119.366 122.7263 107.1764 117.7073 135.1118 107.6041 118.2295 134.0672 111.3679 121.6239 126.9861 111.1216 121.3143 127.526 119.8759 120.3244 119.7987 119.4072 120.6553 119.937 119.9 120.1494 119.9496 119.3676 120.743 119.8866 119.9451 120.0705 119.9815 120.1582 119.9579 119.8785 115.8551 97.3014 116.6679 109.05 117.7433 95.0003 121.8678 121.7139 116.3484 116.7569 111.2404 107.1851 110.8873 109.1286 108.9549 109.4034 121.3141 120.9092 102.1078 102.6288 105.2461 101.9709 120.9689 121.1648 117.8467 120.7357 120.7363 118.5177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 37 37 39 39 14 14 14 39 39 39 14 14 37 37 37 37 41 41 15 15 15 41 41 41 15 15 37 37 12 12 17 17 12 12 15 15 13 13 14 14 21 21 39 39 20 20 21 21 14 14 22 22 24 24 41 41 23 23 24 24 15 15 25 25 29 29 37 37 38 38 29 29 29 30 30 30 38 38 38 28 31 30 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 37 37 37 37 37 37 14 14 14 14 37 37 37 37 37 37 39 39 39 39 15 15 15 15 37 37 37 37 37 37 41 41 41 41 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 39 39 39 39 20 20 20 20 23 23 23 23 41 41 41 41 23 23 23 23 30 30 30 30 30 30 37 37 37 37 37 37 37 37 37 32 32 33 33 33 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 37 5 37 4 37 4 37 12 13 28 12 13 28 15 17 15 17 11 13 28 11 13 28 16 40 16 40 14 19 14 19 11 12 28 11 12 28 18 42 18 42 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 40 12 40 16 26 16 26 19 27 19 27 13 42 13 42 18 27 18 27 31 32 31 32 31 32 11 12 13 11 12 13 11 12 13 33 33 34 35 36 1.2854 179.8139 -177.6857 0.8428 -177.9545 0.4425 1.0419 179.4388 -1.6611 177.7164 179.8126 -0.8099 176.4897 0.3465 -2.9042 -179.0474 1.3668 -168.3678 -174.9831 15.2823 -1.7611 167.6002 176.7274 -13.9112 -42.9574 -174.4476 73.4858 147.9166 16.4263 -95.6402 -2.6027 178.9952 176.7406 -1.6616 -135.6434 3.1618 109.5043 45.1805 -176.0143 -69.6718 1.5112 -176.8408 -179.3779 2.27 1.3142 179.2304 -175.5673 2.3489 136.3387 -2.6795 -111.5228 -47.4861 173.4957 64.6524 -2.1336 176.6875 -177.9952 0.8259 0.857 -176.8982 179.1537 1.3985 0.6156 -179.6452 -177.5215 2.2177 -0.8981 179.7092 176.6507 -2.7419 178.877 -0.4982 -0.7573 179.8676 -0.3389 178.0664 -179.9734 -1.5682 0.6141 179.9898 -179.127 0.2487 -178.6405 0.5118 1.009 -179.8387 0.4981 -178.3487 -179.8526 1.3006 -0.8035 -179.9564 178.5945 -0.5584 -19.6974 163.4557 88.7687 -88.0782 -164.624 18.5291 71.6584 -160.7944 -53.9702 -48.964 78.5831 -174.5927 -170.6038 -43.0566 63.7676 171.4928 -5.519 62.2082 -178.5689 -59.2137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 440 A 417 A 708 440 1815.2755850136 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 4 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02005 0.00169 0.00247 0.00278 0.00680 0.00861 0.00982 0.01064 0.01187 0.01241 0.01473 0.01549 0.01599 0.01701 0.01817 0.01837 0.01927 0.01962 0.02069 0.02160 0.02275 0.02326 0.02364 0.02478 0.02516 0.02579 0.02620 0.02713 0.02770 0.02864 0.02885 0.02915 0.03003 0.03014 0.03058 0.03447 0.04458 0.05138 0.05720 0.06298 0.07147 0.08528 0.08572 0.09717 0.10653 0.10936 0.11135 0.11366 0.11517 0.11851 0.11945 0.12163 0.12185 0.12219 0.12433 0.12511 0.12776 0.12901 0.13387 0.14021 0.15976 0.18123 0.18595 0.18802 0.19135 0.19195 0.19261 0.19324 0.19366 0.19478 0.19772 0.20508 0.20980 0.21616 0.22295 0.23373 0.24376 0.27442 0.28355 0.29178 0.31301 0.31525 0.32269 0.33358 0.33678 0.35566 0.35713 0.35787 0.35936 0.36124 0.36211 0.36224 0.36317 0.36395 0.36448 0.36507 0.36511 0.36539 0.36718 0.36961 0.36973 0.38224 0.39703 0.39873 0.40506 0.41164 0.41396 0.42923 0.43176 0.43509 0.46582 0.47501 0.47917 0.48025 0.48622 0.48987 0.52018 0.52116 0.53939 0.54904 2.837539231e-12 0.00000000e+00 Linear search 1 2 0.00008768 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 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 2.67281 2.58676 2.06185 2.64119 2.05978 2.60803 2.06354 2.05118 2.61289 2.05496 2.60880 2.81629 2.67507 3.03541 2.63965 2.66945 3.02731 2.63919 2.79784 2.63258 2.63351 2.63324 2.06474 2.64249 2.63725 2.06524 2.63493 2.06464 2.64250 2.63802 2.06521 2.06453 2.06455 2.06309 2.59224 3.92482 2.06456 2.07367 2.51335 2.66147 2.08377 2.07116 2.08570 2.06401 2.06835 2.10357 2.11168 2.06780 2.04169 2.11948 2.12168 2.10658 2.11170 2.06484 2.12412 2.13357 2.02400 2.12485 2.13972 2.01827 2.04041 2.08649 2.14147 1.86939 2.05423 2.35950 1.87643 2.06321 2.34194 1.94396 2.12289 2.21595 1.93985 2.11756 2.22511 2.09232 2.10007 2.09078 2.08398 2.10591 2.09328 2.09272 2.09719 2.09327 2.08332 2.10736 2.09245 2.09346 2.09562 2.09405 2.09704 2.09374 2.09231 2.02868 1.68256 2.04348 1.89018 2.06289 1.64978 2.12444 2.12726 2.03005 2.03796 1.94147 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2.67281 2.58676 2.06185 2.64120 2.05978 2.60803 2.06354 2.05118 2.61289 2.05496 2.60881 2.81628 2.67507 3.03541 2.63965 2.66945 3.02731 2.63919 2.79784 2.63258 2.63351 2.63324 2.06474 2.64249 2.63725 2.06524 2.63493 2.06464 2.64250 2.63802 2.06521 2.06453 2.06455 2.06309 2.59223 3.92482 2.06456 2.07367 2.51334 2.66147 2.08377 2.07116 2.08570 2.06401 2.06835 2.10357 2.11168 2.06780 2.04169 2.11948 2.12168 2.10658 2.11170 2.06484 2.12412 2.13358 2.02400 2.12485 2.13972 2.01827 2.04040 2.08649 2.14147 1.86940 2.05423 2.35949 1.87643 2.06321 2.34194 1.94396 2.12289 2.21595 1.93985 2.11756 2.22510 2.09232 2.10007 2.09078 2.08398 2.10591 2.09328 2.09272 2.09719 2.09327 2.08332 2.10736 2.09245 2.09346 2.09562 2.09405 2.09704 2.09374 2.09231 2.02868 1.68254 2.04348 1.89017 2.06290 1.64979 2.12443 2.12727 2.03005 2.03796 1.94147 1.87029 1.93537 1.90467 1.90192 1.90959 2.12613 2.11769 1.78277 1.79315 1.82491 1.76417 2.11134 2.11525 2.05628 2.10724 2.10795 2.06781 0.02489 3.13936 -3.09860 0.01587 -3.10422 0.00815 0.01972 3.13209 -0.03012 3.09947 3.13863 -0.01497 3.08334 0.00287 -0.04656 -3.12703 0.02975 -2.93270 -3.05399 0.26674 -0.03526 2.92107 3.07877 -0.24808 -0.71835 -3.03911 1.30376 2.61319 0.29244 -1.64788 -0.04679 3.12289 3.08439 -0.02912 -2.38772 0.05837 1.89456 0.76696 -3.07013 -1.23395 0.02594 -3.08807 -3.12978 0.03939 0.02628 3.13133 -3.06312 0.04193 2.39969 -0.05072 -1.93345 -0.80606 3.02672 1.14399 -0.03768 3.08238 -3.10983 0.01023 0.01366 -3.08859 3.12532 0.02307 0.01130 -3.13497 -3.09756 0.03936 -0.01639 3.13591 3.08225 -0.04864 3.12236 -0.00858 -0.01332 3.13892 -0.00537 3.10955 -3.14105 -0.02614 0.01028 3.14123 -3.12667 0.00428 -3.11751 0.00914 0.01813 -3.13841 0.00842 -3.11212 -3.13913 0.02352 -0.01405 -3.14072 3.11693 -0.00973 -0.33165 2.86968 1.53746 -1.54440 -2.89989 0.30145 1.23540 -2.81702 -0.95927 -0.86549 1.36527 -3.06017 -2.98945 -0.75869 1.09906 2.98334 -0.10156 1.08708 -3.11555 -1.03250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000461 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.580629e-10 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 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 28 28 28 30 30 32 33 33 33 39 41 2 5 6 3 7 4 8 9 11 10 11 37 14 37 39 15 37 41 15 17 19 20 21 39 20 22 23 24 41 23 25 26 27 29 30 37 38 31 32 33 34 35 36 40 42 1.4144 1.3689 1.0911 1.3977 1.09 1.3801 1.092 1.0854 1.3827 1.0874 1.3805 1.4903 1.4156 1.6063 1.3968 1.4126 1.602 1.3966 1.4806 1.3931 1.3936 1.3935 1.0926 1.3983 1.3956 1.0929 1.3943 1.0926 1.3984 1.396 1.0929 1.0925 1.0925 1.0917 1.3718 2.0769 1.0925 1.0973 1.33 1.4084 1.1027 1.096 1.1037 1.0922 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 37 15 15 37 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 29 29 29 30 30 37 28 28 31 30 32 32 32 34 34 35 11 11 11 12 12 13 12 12 16 13 13 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 30 30 30 32 33 33 33 33 33 33 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 37 37 39 39 14 14 14 39 39 39 14 14 37 37 37 37 41 41 15 15 15 41 41 41 15 15 37 37 12 12 17 17 12 12 15 15 13 13 14 14 21 21 39 39 20 20 21 21 14 14 22 22 24 24 41 41 23 23 24 24 15 15 25 25 29 29 37 37 38 38 29 29 29 30 30 30 38 38 38 28 31 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 32 32 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 37 37 37 37 37 37 14 14 14 14 37 37 37 37 37 37 39 39 39 39 15 15 15 15 37 37 37 37 37 37 41 41 41 41 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 39 39 39 39 20 20 20 20 23 23 23 23 41 41 41 41 23 23 23 23 30 30 30 30 30 30 37 37 37 37 37 37 37 37 37 32 32 33 33 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 37 5 37 4 37 4 37 12 13 28 12 13 28 15 17 15 17 11 13 28 11 13 28 16 40 16 40 14 19 14 19 11 12 28 11 12 28 18 42 18 42 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 40 12 40 16 26 16 26 19 27 19 27 13 42 13 42 18 27 18 27 31 32 31 32 31 32 11 12 13 11 12 13 11 12 13 33 33 34 35 1.4251 179.8718 -177.5377 0.9091 -177.8586 0.4666 1.1299 179.455 -1.7248 177.5877 179.8305 -0.857 176.6641 0.165 -2.6665 -179.1656 1.7034 -168.0347 -174.9839 15.278 -2.0189 167.3688 176.4013 -14.211 -41.1629 -174.1338 74.695 149.7185 16.7476 -94.4236 -2.6796 178.9289 176.7236 -1.6678 -136.8095 3.3428 108.5476 43.9402 -175.9076 -70.7028 1.4859 -176.9341 -179.3234 2.2567 1.5043 179.411 -175.5045 2.4022 137.4955 -2.9039 -110.7757 -46.181 173.4196 65.5477 -2.1584 176.6077 -178.1791 0.587 0.7829 -176.9635 179.0687 1.3223 0.6471 -179.6206 -177.4781 2.2541 -0.9386 179.6742 176.6006 -2.7865 178.8985 -0.4917 -0.7629 179.847 -0.3074 178.1644 -179.9691 -1.4972 0.5888 179.9795 -179.1455 0.2453 -178.6203 0.5238 1.0384 -179.8174 0.4826 -178.3114 -179.8587 1.3473 -0.805 -179.9499 178.5874 -0.5574 -19.0012 164.4213 88.0925 -88.485 -166.1496 17.2729 70.7827 -161.404 -54.963 -49.5906 78.2227 -175.3363 -171.2837 -43.4703 62.9707 170.9352 -5.8173 62.2861 -178.5069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0370938475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.03109999999987 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0.3275081 0.2429655 0.1760895 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 439 439 439 439 439 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 439 439 439 439 439 MxSgAt= 42 MxSgA2= 42. 1 0.7868 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12650 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 5.37D-14 1.00D-09 XBig12= 1.68D-01 9.55D-02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.37D-14 1.00D-09 XBig12= 3.27D-02 5.66D-02. 123 vectors produced by pass 2 Test12= 5.37D-14 1.00D-09 XBig12= 1.93D-03 8.45D-03. 123 vectors produced by pass 3 Test12= 5.37D-14 1.00D-09 XBig12= 3.05D-05 9.56D-04. 123 vectors produced by pass 4 Test12= 5.37D-14 1.00D-09 XBig12= 3.98D-07 5.16D-05. 123 vectors produced by pass 5 Test12= 5.37D-14 1.00D-09 XBig12= 4.26D-09 6.06D-06. 123 vectors produced by pass 6 Test12= 5.37D-14 1.00D-09 XBig12= 4.22D-11 6.13D-07. 76 vectors produced by pass 7 Test12= 5.37D-14 1.00D-09 XBig12= 3.53D-13 4.19D-08. 17 vectors produced by pass 8 Test12= 5.37D-14 1.00D-09 XBig12= 3.01D-15 4.67D-09. 13 vectors produced by pass 9 Test12= 5.37D-14 1.00D-09 XBig12= 5.92D-15 3.33D-09. 4 vectors produced by pass 10 Test12= 5.37D-14 1.00D-09 XBig12= 3.61D-15 3.01D-09. 3 vectors produced by pass 11 Test12= 5.37D-14 1.00D-09 XBig12= 1.57D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 974 with 129 vectors. 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-0.000000001409 -927.392741409968 -0.000000000129 -927.392741410040 -0.000000000071 -927.392741410060 -0.000000000020 -927.392741410124 -0.000000000064 -927.392741410110 0.000000000014 -927.392741410125 -0.000000000015 -927.392741410 11 0.7867 9.171282410960e+02 -5.780103494401e+03 2.120073902721e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465834 LenY= 1572271793 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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0.88704 0.89005 0.90466 0.91192 0.91744 0.92682 0.93226 0.94146 0.94874 0.97324 0.98062 0.99349 1.01318 1.03109 1.03441 1.05104 1.06222 1.06770 1.08216 1.09348 1.10462 1.11873 1.12536 1.15395 1.17175 1.18882 1.20258 1.21085 1.22844 1.23906 1.24532 1.27185 1.28222 1.29134 1.30149 1.30876 1.31970 1.33013 1.34254 1.34573 1.34898 1.35932 1.36157 1.36519 1.36990 1.37894 1.39310 1.39459 1.39970 1.41624 1.42759 1.44115 1.44707 1.45732 1.46581 1.47310 1.48902 1.50316 1.52900 1.54733 1.57733 1.58379 1.59954 1.62426 1.63283 1.66359 1.67648 1.68769 1.69633 1.73580 1.74877 1.75357 1.76808 1.77350 1.78647 1.79144 1.79360 1.80017 1.80726 1.81061 1.81926 1.82353 1.83121 1.83803 1.84179 1.84628 1.84824 1.85163 1.85415 1.85946 1.87018 1.87434 1.88051 1.88975 1.89177 1.89667 1.90724 1.91113 1.91526 1.92073 1.94017 1.94460 1.95918 1.96374 1.97683 1.98894 2.00751 2.01020 2.01312 2.02049 2.04022 2.04299 2.04890 2.05235 2.05976 2.06948 2.07139 2.07365 2.08057 2.09198 2.10273 2.10887 2.11498 2.12139 2.12520 2.16377 2.16784 2.19129 2.20104 2.20685 2.22187 2.23321 2.23957 2.25813 2.26891 2.26997 2.27374 2.27905 2.29726 2.30413 2.32154 2.33864 2.35193 2.36027 2.36571 2.38890 2.39647 2.39943 2.41312 2.41653 2.42497 2.42930 2.43288 2.44085 2.45678 2.46320 2.47838 2.49529 2.50102 2.52317 2.53333 2.53929 2.56065 2.56850 2.59261 2.60385 2.68175 2.68361 2.68990 2.69608 2.70921 2.71714 2.72665 2.73155 2.75070 2.75780 2.77940 2.79076 2.79409 2.81616 2.82714 2.83039 2.83577 2.84081 2.85716 2.86315 2.87530 2.89206 2.93062 2.94309 2.95992 2.98872 2.99386 3.00663 3.01102 3.04448 3.05816 3.08275 3.09993 3.10558 3.11764 3.16512 3.17111 3.19075 3.20149 3.21261 3.21890 3.24502 3.29108 3.40942 3.44799 3.51289 3.64146 3.67443 3.72965 3.75100 2-A. -1.68383557e+00 5.47278104e-02 4.71851181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2799 0.1391 1.1993 4.4469 -114.1994 -123.7691 -139.5376 -4.3679 -2.8443 -1.6331 11.6360 2.0663 -13.7023 -4.3679 -2.8443 -1.6331 -49.1553 3.8863 22.5881 -24.9127 28.4645 9.0110 -21.8540 4.3919 0.3963 -18.9888 -4327.0264 -3089.7071 -1214.1246 -92.5280 -45.4363 -35.1971 -15.8323 -50.1797 27.9437 -1220.4270 -978.7186 -752.5107 28.4321 -4.5267 -19.8840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -927.3927414 0.786679 0. 0.750967 5.166E-9 5.588E-7 8.7237775,1.486043,-10.2098204,-3.1779677,-2.0253946,-1.2265791 C01[X(C20H19B1N1O1)] -1.6863235 0.0397337 0.4644085 0.000000695 -0.000000118 0.000000462 -0.000000271 -0.000000579 0.000000178 0.000000344 0.000000071 0.000000225 -0.000001031 0.000000163 -0.000000110 0.000000298 -0.000000918 -0.000000522 0.000000302 -0.000000301 0.000000429 0.000000241 -0.000000482 0.000000193 0.000000025 -0.000000440 -0.000000086 0.000000360 -0.000000381 -0.000001195 -0.000000255 -0.000000168 0.000000181 0.000001402 0.000000547 0.000000356 0.000000397 -0.000000463 -0.000000636 0.000000140 0.000000036 -0.000000529 -0.000000036 -0.000000107 0.000000092 -0.000000152 0.000000341 -0.000000109 -0.000000177 -0.000000150 -0.000000298 -0.000000139 0.000000144 -0.000000276 0.000000091 0.000000364 0.000000364 0.000000088 0.000000200 0.000000204 -0.000000213 -0.000000004 -0.000000366 -0.000000260 -0.000000159 -0.000000498 -0.000000099 0.000000170 -0.000000166 0.000000102 0.000000371 0.000000261 0.000000231 0.000000396 0.000000452 0.000000032 0.000000322 0.000000081 -0.000000253 0.000000009 -0.000000426 0.000000147 0.000000434 0.000000341 -0.000001655 0.000001005 -0.000001532 -0.000000119 0.000000466 0.000000029 0.000002104 0.000000207 0.000001512 0.000000039 -0.000000033 0.000000018 0.000000389 -0.000001420 -0.000000116 -0.000000955 0.000000212 -0.000000349 -0.000000057 -0.000000012 -0.000000310 -0.000000212 -0.000000088 -0.000000437 -0.000000168 -0.000000171 -0.000000290 -0.000001456 0.000000261 0.000002408 -0.000000292 0.000000158 0.000000200 -0.000000335 -0.000000047 -0.000000185 -0.000000041 -0.000000334 -0.000000697 0.000000291 0.000000311 0.000000703 0.000000460 0.000000189 0.000000441 281.03109999999987 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,39,41,5,4,14,15,12,13,37,11;28,33,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,3.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHC3HC3HOCHHHBHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;;s28;s28;s30;s30;s32;s33;s33;s33;s11s12s13;s28;s12s16;s39;s13s18;s41;/rC:-2.3656,-3.018,-1.1135;-3.534,-2.2761,-1.4047;-3.436,-.8838,-1.3305;-2.254,-.2799,-.9525;-1.2104,-2.3809,-.7482;-2.3576,-4.1064,-1.1902;-4.4612,-2.7679,-1.699;-4.2866,-.2462,-1.5801;-2.1435,.7999,-.9406;-.2918,-2.9291,-.5532;-1.122,-1.0079,-.6356;.5167,1.1368,-.4344;1.4138,-1.0927,.2771;1.931,1.108,-.4882;2.461,-.2057,-.0577;.6151,3.4656,-1.13;2.6704,2.2245,-.8723;3.0883,-2.7258,.9337;3.797,-.5796,.0735;2.0056,3.4069,-1.2004;.0968,4.3971,-1.3697;3.7617,2.1828,-.9141;4.1076,-1.8492,.5639;3.3363,-3.7099,1.3382;4.5996,.1125,-.1934;2.5761,4.2882,-1.5026;5.1522,-2.1508,.6709;-.6552,-.0714,1.9609;-.6113,-1.1248,2.2446;-1.9055,.4901,1.906;-2.8112,-.1246,1.8288;-2.083,1.8079,1.876;-3.3904,2.2662,1.6226;-4.0878,1.9411,2.4125;-3.3517,3.3614,1.6062;-3.7548,1.8974,.6482;.0312,-.3262,.0173;.1819,.5611,2.2658;-.1206,2.3398,-.7469;-1.2059,2.4402,-.6759;1.7498,-2.3455,.7949;.9724,-3.0441,1.1198; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 120 C1[X(C20H19BNO)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 281.03109999999987 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,39,41,5,4,14,15,12,13,37,11;28,33,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,3.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHC3HC3HOCHHHBHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;;s28;s28;s30;s30;s32;s33;s33;s33;s11s12s13;s28;s12s16;s39;s13s18;s41;/rC:-2.3656,-3.018,-1.1135;-3.534,-2.2761,-1.4047;-3.436,-.8838,-1.3305;-2.254,-.2799,-.9525;-1.2104,-2.3809,-.7482;-2.3576,-4.1064,-1.1902;-4.4612,-2.7679,-1.699;-4.2866,-.2462,-1.5801;-2.1435,.7999,-.9406;-.2918,-2.9291,-.5532;-1.122,-1.0079,-.6356;.5167,1.1368,-.4344;1.4138,-1.0927,.2771;1.931,1.108,-.4882;2.461,-.2057,-.0577;.6151,3.4656,-1.13;2.6704,2.2245,-.8723;3.0883,-2.7258,.9337;3.797,-.5796,.0735;2.0056,3.4068,-1.2004;.0968,4.3971,-1.3697;3.7617,2.1828,-.9141;4.1076,-1.8492,.5639;3.3363,-3.7099,1.3382;4.5996,.1125,-.1934;2.5761,4.2882,-1.5026;5.1522,-2.1508,.6709;-.6552,-.0714,1.9609;-.6113,-1.1248,2.2446;-1.9055,.4901,1.906;-2.8112,-.1246,1.8288;-2.083,1.8079,1.876;-3.3904,2.2662,1.6226;-4.0878,1.9411,2.4125;-3.3517,3.3614,1.6062;-3.7548,1.8974,.6482;.0312,-.3262,.0173;.1819,.5611,2.2658;-.1206,2.3398,-.7469;-1.2059,2.4402,-.6759;1.7498,-2.3455,.7949;.9724,-3.044,1.1198; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 12 1 12 1 16 12 1 1 1 11 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 1 0 1 0 0 1 1 1 3 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_OMe_TS.chk" 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 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 28 28 28 30 30 32 33 33 33 39 41 2 5 6 3 7 4 8 9 11 10 11 37 14 37 39 15 37 41 15 17 19 20 21 39 20 22 23 24 41 23 25 26 27 29 30 37 38 31 32 33 34 35 36 40 42 1.4144 1.3689 1.0911 1.3977 1.09 1.3801 1.092 1.0854 1.3827 1.0874 1.3805 1.4903 1.4156 1.6063 1.3968 1.4126 1.602 1.3966 1.4806 1.3931 1.3936 1.3935 1.0926 1.3983 1.3956 1.0929 1.3943 1.0926 1.3984 1.396 1.0929 1.0925 1.0925 1.0917 1.3718 2.0769 1.0925 1.0973 1.33 1.4084 1.1027 1.096 1.1037 1.0922 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 37 15 15 37 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 29 29 29 30 30 37 28 28 31 30 32 32 32 34 34 35 11 11 11 12 12 13 12 12 16 13 13 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 30 30 30 32 33 33 33 33 33 33 37 37 37 37 37 37 39 39 39 41 41 41 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 37 37 37 39 39 37 41 41 15 17 17 14 19 19 21 39 39 20 22 22 24 41 41 23 25 25 17 26 26 19 27 27 30 37 38 37 38 38 31 32 32 33 34 35 36 35 36 36 12 13 28 13 28 28 16 40 40 18 42 42 120.5256 120.9904 118.4761 116.9804 121.4374 121.5634 120.6982 120.9916 118.3067 121.703 122.2447 115.9667 121.7452 122.5972 115.6382 116.9066 119.547 122.6974 107.1084 117.6987 135.1892 107.5118 118.2134 134.1833 111.3805 121.6324 126.9646 111.1454 121.327 127.4892 119.8811 120.325 119.793 119.4033 120.6599 119.9363 119.9038 120.16 119.9353 119.3655 120.7429 119.8888 119.9466 120.0703 119.9804 120.1515 119.9625 119.8804 116.2347 96.4035 117.0827 108.2992 118.195 94.5253 121.7212 121.8831 116.3133 116.7666 111.2382 107.1597 110.889 109.1294 108.9717 109.4113 121.8189 121.335 102.1451 102.7401 104.5591 101.079 120.9711 121.1949 117.816 120.7357 120.7764 118.4767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 37 37 39 39 14 14 14 39 39 39 14 14 37 37 37 37 41 41 15 15 15 41 41 41 15 15 37 37 12 12 17 17 12 12 15 15 13 13 14 14 21 21 39 39 20 20 21 21 14 14 22 22 24 24 41 41 23 23 24 24 15 15 25 25 29 29 37 37 38 38 29 29 29 30 30 30 38 38 38 28 31 30 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 32 32 32 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 37 37 37 37 37 37 14 14 14 14 37 37 37 37 37 37 39 39 39 39 15 15 15 15 37 37 37 37 37 37 41 41 41 41 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 39 39 39 39 20 20 20 20 23 23 23 23 41 41 41 41 23 23 23 23 30 30 30 30 30 30 37 37 37 37 37 37 37 37 37 32 32 33 33 33 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 37 5 37 4 37 4 37 12 13 28 12 13 28 15 17 15 17 11 13 28 11 13 28 16 40 16 40 14 19 14 19 11 12 28 11 12 28 18 42 18 42 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 40 12 40 16 26 16 26 19 27 19 27 13 42 13 42 18 27 18 27 31 32 31 32 31 32 11 12 13 11 12 13 11 12 13 33 33 34 35 36 1.4251 179.8718 -177.5377 0.9091 -177.8586 0.4666 1.1299 179.455 -1.7248 177.5877 179.8305 -0.857 176.6641 0.165 -2.6665 -179.1656 1.7034 -168.0347 -174.9839 15.278 -2.0189 167.3688 176.4013 -14.211 -41.1629 -174.1338 74.695 149.7185 16.7476 -94.4236 -2.6796 178.9289 176.7236 -1.6678 -136.8095 3.3428 108.5476 43.9402 -175.9076 -70.7028 1.4859 -176.9341 -179.3234 2.2567 1.5043 179.411 -175.5045 2.4022 137.4955 -2.9039 -110.7757 -46.181 173.4196 65.5477 -2.1584 176.6077 -178.1791 0.587 0.7829 -176.9635 179.0687 1.3223 0.6471 -179.6206 -177.4781 2.2541 -0.9386 179.6742 176.6006 -2.7865 178.8985 -0.4917 -0.7629 179.847 -0.3074 178.1644 -179.9691 -1.4972 0.5888 179.9795 -179.1455 0.2453 -178.6203 0.5238 1.0384 -179.8174 0.4826 -178.3114 -179.8587 1.3473 -0.805 -179.9499 178.5874 -0.5574 -19.0012 164.4213 88.0925 -88.485 -166.1496 17.2729 70.7827 -161.404 -54.963 -49.5906 78.2227 -175.3363 -171.2837 -43.4703 62.9707 170.9352 -5.8173 62.2861 -178.5069 -59.1568 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01913 0.00189 0.00223 0.00267 0.00691 0.00846 0.00966 0.01067 0.01191 0.01246 0.01473 0.01521 0.01596 0.01707 0.01815 0.01836 0.01923 0.01938 0.02053 0.02160 0.02262 0.02324 0.02366 0.02479 0.02517 0.02580 0.02623 0.02693 0.02790 0.02858 0.02879 0.02912 0.03000 0.03012 0.03052 0.03435 0.04405 0.05050 0.05718 0.06156 0.07010 0.08527 0.08569 0.09743 0.10636 0.10942 0.11139 0.11367 0.11519 0.11835 0.11975 0.12161 0.12186 0.12210 0.12438 0.12509 0.12801 0.12896 0.13305 0.14037 0.15925 0.18171 0.18607 0.18788 0.19094 0.19177 0.19246 0.19315 0.19367 0.19459 0.19790 0.20564 0.20985 0.21675 0.22293 0.23165 0.24126 0.27468 0.28369 0.29740 0.31403 0.31505 0.32410 0.33418 0.33690 0.35572 0.35653 0.35829 0.35963 0.36139 0.36225 0.36328 0.36346 0.36407 0.36460 0.36498 0.36555 0.36638 0.36700 0.36973 0.36994 0.38311 0.39744 0.39903 0.40530 0.41009 0.41486 0.43000 0.43312 0.43772 0.46551 0.47561 0.48046 0.48406 0.48675 0.49003 0.52041 0.52131 0.54583 0.55069 R36 D99 D96 D100 D95 1 0.75445 -0.19752 0.18583 -0.17693 0.16525 D25 D28 D52 A52 D38 Angle between quadratic step and forces= 77.16 degrees. 1 2 0.00007670 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 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 2.67281 2.58676 2.06185 2.64119 2.05978 2.60803 2.06354 2.05118 2.61289 2.05496 2.60880 2.81629 2.67507 3.03541 2.63965 2.66945 3.02731 2.63919 2.79784 2.63258 2.63351 2.63324 2.06474 2.64249 2.63725 2.06524 2.63493 2.06464 2.64250 2.63802 2.06521 2.06453 2.06455 2.06309 2.59224 3.92482 2.06456 2.07367 2.51335 2.66147 2.08377 2.07116 2.08570 2.06401 2.06835 2.10357 2.11168 2.06780 2.04169 2.11948 2.12168 2.10658 2.11170 2.06484 2.12412 2.13357 2.02400 2.12485 2.13972 2.01827 2.04041 2.08649 2.14147 1.86939 2.05423 2.35950 1.87643 2.06321 2.34194 1.94396 2.12289 2.21595 1.93985 2.11756 2.22511 2.09232 2.10007 2.09078 2.08398 2.10591 2.09328 2.09272 2.09719 2.09327 2.08332 2.10736 2.09245 2.09346 2.09562 2.09405 2.09704 2.09374 2.09231 2.02868 1.68256 2.04348 1.89018 2.06289 1.64978 2.12444 2.12726 2.03005 2.03796 1.94147 1.87029 1.93538 1.90467 1.90191 1.90959 2.12614 2.11769 1.78277 1.79315 1.82490 1.76416 2.11134 2.11525 2.05628 2.10724 2.10795 2.06781 0.02487 3.13936 -3.09862 0.01587 -3.10422 0.00814 0.01972 3.13208 -0.03010 3.09949 3.13863 -0.01496 3.08337 0.00288 -0.04654 -3.12703 0.02973 -2.93276 -3.05404 0.26665 -0.03524 2.92114 3.07878 -0.24803 -0.71843 -3.03921 1.30367 2.61308 0.29230 -1.64800 -0.04677 3.12290 3.08441 -0.02911 -2.38778 0.05834 1.89451 0.76690 -3.07017 -1.23400 0.02593 -3.08808 -3.12978 0.03939 0.02625 3.13131 -3.06313 0.04193 2.39975 -0.05068 -1.93340 -0.80601 3.02674 1.14402 -0.03767 3.08239 -3.10981 0.01025 0.01366 -3.08860 3.12534 0.02308 0.01129 -3.13497 -3.09758 0.03934 -0.01638 3.13591 3.08226 -0.04863 3.12237 -0.00858 -0.01331 3.13892 -0.00537 3.10956 -3.14105 -0.02613 0.01028 3.14123 -3.12668 0.00428 -3.11751 0.00914 0.01812 -3.13841 0.00842 -3.11212 -3.13913 0.02351 -0.01405 -3.14072 3.11694 -0.00973 -0.33163 2.86969 1.53750 -1.54435 -2.89986 0.30147 1.23539 -2.81703 -0.95929 -0.86552 1.36524 -3.06020 -2.98946 -0.75870 1.09905 2.98338 -0.10153 1.08710 -3.11553 -1.03248 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 2.67281 2.58676 2.06185 2.64120 2.05978 2.60803 2.06354 2.05118 2.61289 2.05496 2.60881 2.81628 2.67507 3.03541 2.63965 2.66945 3.02731 2.63919 2.79784 2.63258 2.63351 2.63324 2.06474 2.64249 2.63725 2.06524 2.63493 2.06464 2.64250 2.63802 2.06521 2.06453 2.06455 2.06309 2.59223 3.92482 2.06456 2.07367 2.51334 2.66147 2.08377 2.07116 2.08570 2.06401 2.06835 2.10357 2.11168 2.06780 2.04169 2.11948 2.12168 2.10658 2.11170 2.06484 2.12412 2.13358 2.02400 2.12485 2.13972 2.01827 2.04040 2.08649 2.14147 1.86940 2.05423 2.35949 1.87643 2.06321 2.34194 1.94396 2.12289 2.21595 1.93985 2.11756 2.22510 2.09232 2.10007 2.09078 2.08398 2.10591 2.09328 2.09272 2.09719 2.09327 2.08332 2.10736 2.09245 2.09346 2.09562 2.09405 2.09704 2.09374 2.09231 2.02868 1.68254 2.04348 1.89017 2.06290 1.64979 2.12443 2.12727 2.03005 2.03796 1.94147 1.87029 1.93538 1.90467 1.90192 1.90959 2.12613 2.11769 1.78277 1.79315 1.82491 1.76417 2.11134 2.11525 2.05628 2.10724 2.10795 2.06781 0.02489 3.13936 -3.09860 0.01587 -3.10422 0.00815 0.01972 3.13209 -0.03012 3.09947 3.13863 -0.01497 3.08334 0.00287 -0.04656 -3.12703 0.02975 -2.93270 -3.05399 0.26673 -0.03526 2.92108 3.07877 -0.24808 -0.71836 -3.03912 1.30376 2.61318 0.29242 -1.64789 -0.04678 3.12289 3.08439 -0.02912 -2.38773 0.05837 1.89455 0.76695 -3.07014 -1.23396 0.02594 -3.08807 -3.12978 0.03939 0.02628 3.13133 -3.06312 0.04193 2.39970 -0.05071 -1.93344 -0.80605 3.02672 1.14399 -0.03768 3.08238 -3.10983 0.01023 0.01366 -3.08859 3.12533 0.02307 0.01130 -3.13497 -3.09756 0.03935 -0.01639 3.13591 3.08225 -0.04864 3.12236 -0.00858 -0.01332 3.13892 -0.00537 3.10955 -3.14105 -0.02613 0.01028 3.14123 -3.12667 0.00428 -3.11751 0.00914 0.01813 -3.13841 0.00842 -3.11212 -3.13913 0.02352 -0.01405 -3.14072 3.11693 -0.00973 -0.33165 2.86969 1.53746 -1.54439 -2.89988 0.30145 1.23540 -2.81703 -0.95928 -0.86550 1.36526 -3.06018 -2.98945 -0.75869 1.09905 2.98335 -0.10156 1.08709 -3.11554 -1.03249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000432 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.431994e-10 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 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 28 28 28 30 30 32 33 33 33 39 41 2 5 6 3 7 4 8 9 11 10 11 37 14 37 39 15 37 41 15 17 19 20 21 39 20 22 23 24 41 23 25 26 27 29 30 37 38 31 32 33 34 35 36 40 42 1.4144 1.3689 1.0911 1.3977 1.09 1.3801 1.092 1.0854 1.3827 1.0874 1.3805 1.4903 1.4156 1.6063 1.3968 1.4126 1.602 1.3966 1.4806 1.3931 1.3936 1.3935 1.0926 1.3983 1.3956 1.0929 1.3943 1.0926 1.3984 1.396 1.0929 1.0925 1.0925 1.0917 1.3718 2.0769 1.0925 1.0973 1.33 1.4084 1.1027 1.096 1.1037 1.0922 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 37 15 15 37 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 29 29 29 30 30 37 28 28 31 30 32 32 32 34 34 35 11 11 11 12 12 13 12 12 16 13 13 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 30 30 30 32 33 33 33 33 33 33 37 37 37 37 37 37 39 39 39 41 41 41 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 37 37 37 39 39 37 41 41 15 17 17 14 19 19 21 39 39 20 22 22 24 41 41 23 25 25 17 26 26 19 27 27 30 37 38 37 38 38 31 32 32 33 34 35 36 35 36 36 12 13 28 13 28 28 16 40 40 18 42 42 120.5256 120.9904 118.4761 116.9804 121.4374 121.5634 120.6982 120.9916 118.3067 121.703 122.2447 115.9667 121.7452 122.5972 115.6382 116.9066 119.547 122.6974 107.1084 117.6987 135.1892 107.5118 118.2134 134.1833 111.3805 121.6324 126.9646 111.1454 121.327 127.4892 119.8811 120.325 119.793 119.4033 120.6599 119.9363 119.9038 120.16 119.9353 119.3655 120.7429 119.8888 119.9466 120.0703 119.9804 120.1515 119.9625 119.8804 116.2347 96.4035 117.0827 108.2992 118.195 94.5253 121.7212 121.8831 116.3133 116.7666 111.2382 107.1597 110.889 109.1294 108.9717 109.4113 121.8189 121.335 102.1451 102.7401 104.5591 101.079 120.9711 121.1949 117.816 120.7357 120.7764 118.4767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 37 37 39 39 14 14 14 39 39 39 14 14 37 37 37 37 41 41 15 15 15 41 41 41 15 15 37 37 12 12 17 17 12 12 15 15 13 13 14 14 21 21 39 39 20 20 21 21 14 14 22 22 24 24 41 41 23 23 24 24 15 15 25 25 29 29 37 37 38 38 29 29 29 30 30 30 38 38 38 28 31 30 30 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 30 30 32 32 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 37 37 37 37 37 37 14 14 14 14 37 37 37 37 37 37 39 39 39 39 15 15 15 15 37 37 37 37 37 37 41 41 41 41 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 39 39 39 39 20 20 20 20 23 23 23 23 41 41 41 41 23 23 23 23 30 30 30 30 30 30 37 37 37 37 37 37 37 37 37 32 32 33 33 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 37 5 37 4 37 4 37 12 13 28 12 13 28 15 17 15 17 11 13 28 11 13 28 16 40 16 40 14 19 14 19 11 12 28 11 12 28 18 42 18 42 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 40 12 40 16 26 16 26 19 27 19 27 13 42 13 42 18 27 18 27 31 32 31 32 31 32 11 12 13 11 12 13 11 12 13 33 33 34 35 1.4251 179.8718 -177.5377 0.9091 -177.8586 0.4666 1.1299 179.455 -1.7248 177.5877 179.8305 -0.857 176.6641 0.165 -2.6665 -179.1656 1.7034 -168.0347 -174.9839 15.278 -2.0189 167.3688 176.4013 -14.211 -41.1629 -174.1338 74.695 149.7185 16.7476 -94.4236 -2.6796 178.9289 176.7236 -1.6678 -136.8095 3.3428 108.5476 43.9402 -175.9076 -70.7028 1.4859 -176.9341 -179.3234 2.2567 1.5043 179.411 -175.5045 2.4022 137.4955 -2.9039 -110.7757 -46.181 173.4196 65.5477 -2.1584 176.6077 -178.1791 0.587 0.7829 -176.9635 179.0687 1.3223 0.6471 -179.6206 -177.4781 2.2541 -0.9386 179.6742 176.6006 -2.7865 178.8985 -0.4917 -0.7629 179.847 -0.3074 178.1644 -179.9691 -1.4972 0.5888 179.9795 -179.1455 0.2453 -178.6203 0.5238 1.0384 -179.8174 0.4826 -178.3114 -179.8587 1.3473 -0.805 -179.9499 178.5874 -0.5574 -19.0012 164.4213 88.0925 -88.485 -166.1496 17.2729 70.7827 -161.404 -54.963 -49.5906 78.2227 -175.3363 -171.2837 -43.4703 62.9707 170.9352 -5.8173 62.2861 -178.5069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 440 A 417 A 417 708 440 80 79 1815.5457687863 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0371596119 0.000000 1.414392 0.000000 2.397433 1.397660 0.000000 2.745156 2.414054 1.380112 0.000000 1.368854 2.416825 2.744732 2.354838 0.000000 1.091086 2.186359 3.401127 3.835288 2.118595 0.000000 2.190147 1.089987 2.176322 3.408642 3.408953 2.544736 0.000000 3.404580 2.172006 1.091980 2.127533 3.835632 4.332959 2.530528 0.000000 3.828249 3.407379 2.158092 1.085439 3.320396 4.917249 4.321505 2.469016 0.000000 2.150038 3.415232 3.830639 3.320930 1.087440 2.461534 4.326980 4.920534 4.181444 0.000000 2.411575 2.831538 2.419249 1.382681 1.380518 3.381570 3.921519 3.389219 2.098629 2.094631 0.000000 5.102100 5.384935 4.528789 3.154751 3.931384 6.026890 6.451735 5.128089 2.728850 4.147219 2.706543 0.000000 4.463685 5.358134 5.113550 3.952892 3.097955 5.045625 6.420759 6.054762 4.209363 2.640240 2.696393 2.506266 0.000000 5.989713 6.492991 5.786365 4.433578 4.702062 6.787864 7.572907 6.456406 4.111129 4.609123 3.717498 1.415587 2.386720 0.000000 5.685048 6.483877 6.070754 4.799719 4.322920 6.302070 7.561378 6.917299 4.794963 3.903878 3.716876 2.392501 1.412611 1.480555 0.000000 7.135999 7.089250 5.947204 4.721449 6.136796 8.134822 8.059070 6.164971 3.840830 6.484430 4.824277 2.432463 4.836893 2.775152 4.246777 0.000000 7.273512 7.683326 6.867306 5.525259 6.023827 8.090844 8.744522 7.416561 5.020752 5.952862 4.988646 2.452177 3.728814 1.393100 2.571634 2.414713 0.000000 5.832782 7.037424 7.147429 6.170936 4.628898 6.006179 7.995437 8.176589 6.581387 3.698235 4.810479 4.837746 2.429421 4.249615 2.779800 6.979128 5.285987 0.000000 6.732976 7.668590 7.374311 6.144738 5.384669 7.205134 8.725133 8.257768 6.182326 4.757239 4.988307 3.736865 2.446347 2.577914 1.393594 5.285493 3.166528 2.418336 0.000000 7.771348 7.938772 6.930897 5.638929 6.636685 8.688246 8.955127 7.285612 4.906987 6.770639 5.439689 2.820742 4.772746 2.407766 3.816232 1.393451 1.395570 6.583003 4.552373 0.000000 7.817485 7.597033 6.353752 5.251133 6.930843 8.852405 8.498240 6.388930 4.259466 7.381823 5.589059 3.417708 5.880803 3.867705 5.338165 1.092612 3.404537 8.061615 6.367249 2.156973 0.000000 8.039417 8.564425 7.834807 6.500393 6.751091 8.779249 9.630184 8.433179 6.065012 6.533976 5.840229 3.442955 4.202449 2.165147 2.851358 3.404843 1.092877 5.287929 2.933868 2.159687 4.306031 0.000000 6.788378 7.902642 7.837501 6.725502 5.503246 7.068931 8.910001 8.810726 6.953924 4.665671 5.430972 4.775637 2.812688 3.819626 2.408083 6.581284 4.552270 1.394346 1.395981 5.929357 7.670789 4.308265 0.000000 6.245083 7.535294 7.808510 6.947246 5.176095 6.242572 8.420939 8.866939 7.453811 4.165295 5.574386 5.880692 3.416431 5.340732 3.872275 8.061311 6.367684 1.092561 3.407449 7.672296 9.140605 6.322845 2.157977 0.000000 7.691637 8.563215 8.176617 6.906730 6.346793 8.197244 9.626074 9.000942 6.819139 5.771195 5.847042 4.216308 3.438522 2.863492 2.166457 5.291216 2.940003 3.407362 1.092864 4.312354 6.325911 2.346908 2.159536 4.307257 0.000000 8.829081 8.968402 7.932490 6.670818 7.706105 9.742038 9.967419 8.225753 5.895644 7.824063 6.517320 3.913219 5.785505 3.399768 4.721850 2.158898 2.159844 7.442690 5.260249 1.092500 2.485216 2.486886 6.654567 8.521622 4.821364 0.000000 7.775183 8.931631 8.908862 7.809467 6.523022 7.980244 9.920370 9.888651 8.033073 5.633906 6.509909 5.789388 3.905173 4.726454 3.399554 7.441217 5.261555 2.158563 2.159156 6.655110 8.520297 4.819322 1.092512 2.484689 2.484872 7.267795 0.000000 4.589109 4.947300 4.384816 3.329831 3.602963 5.395223 5.928851 5.075101 3.375399 3.823509 2.799477 2.927619 2.856341 3.752032 3.715268 4.865996 4.935394 4.702550 4.862381 5.401127 5.623723 5.732044 5.272203 5.436749 5.682236 6.437650 6.301835 0.000000 4.235436 4.815152 4.562760 3.692421 3.300576 4.872110 5.750955 5.376653 4.024637 3.344469 2.927546 3.682973 2.823630 4.349357 3.947661 5.827802 5.630478 4.238897 4.944096 6.265115 6.637429 6.327760 5.061362 4.804993 5.884558 7.314428 6.061896 1.091742 0.000000 4.651466 4.611386 3.834739 2.980817 3.971248 5.560466 5.490167 4.285389 2.873294 4.510336 3.052513 3.429724 4.021955 4.564291 4.838003 4.942052 5.627244 6.018734 6.084508 5.783886 5.477546 6.552499 6.590226 6.740880 6.845926 6.791766 7.636147 1.371756 2.097056 0.000000 4.150583 3.950550 3.308757 2.840750 3.780769 5.017437 4.706840 3.716422 2.994985 4.459457 3.115594 4.217620 4.603832 5.419992 5.600099 5.777812 6.546911 6.509314 6.852503 6.696874 6.255560 7.486684 7.241828 7.133529 7.685424 7.719663 8.298293 2.160736 2.452153 1.097339 0.000000 5.683863 5.435738 4.399722 3.519691 5.019356 6.667503 6.274841 4.584688 2.992168 5.616848 3.893627 3.542207 4.816358 4.710792 5.333054 4.366187 5.506511 6.941494 6.597284 5.360718 4.689333 6.487365 7.308879 7.752728 7.198234 6.266870 8.334958 2.361764 3.301900 1.330005 2.065664 0.000000 6.038126 5.460503 4.318017 3.795343 5.654060 7.041873 6.125419 4.167967 3.205450 6.428601 4.578709 4.557730 6.014361 5.840753 6.570560 5.005950 6.554380 8.207782 7.884018 6.195732 5.065098 7.589115 8.618442 9.002426 8.472147 7.032379 9.663925 3.613949 4.428231 2.332308 2.468545 1.408389 0.000000 6.323805 5.715038 4.734404 4.429213 6.078509 7.248743 6.262369 4.556728 4.040511 6.850073 5.175215 5.472968 6.635536 6.733022 7.320948 6.081964 7.519515 8.686871 8.602022 7.233961 6.152029 8.528709 9.216698 9.391738 9.252313 8.077349 10.254418 4.004607 4.638280 2.669088 2.497436 2.079572 1.102686 0.000000 7.004680 6.393700 5.162639 4.583685 6.565209 8.035878 7.051417 4.903112 3.808835 7.320965 5.393272 4.906915 6.656929 6.113172 7.019932 4.820054 6.610672 8.887003 8.305707 6.048068 4.671246 7.638143 9.158467 9.736766 8.775959 6.757349 10.177162 4.379660 5.295578 3.228839 3.534623 2.023768 1.096009 1.791437 0.000000 5.403184 4.656265 3.428112 3.091080 5.169852 6.432494 5.269980 3.137325 2.514979 6.060607 4.125537 4.471750 5.982642 5.851726 6.599740 4.971642 6.610743 8.263312 7.968406 6.235170 5.015487 7.682421 8.709808 9.066493 8.584306 7.100815 9.783762 3.899626 4.643659 2.642384 2.524350 2.076109 1.103706 1.795941 1.795401 0.000000 3.777512 4.305265 3.761575 2.482982 2.519861 4.631875 5.393447 4.604570 2.629679 2.684236 1.490316 1.606267 1.601981 2.433475 2.433861 4.004367 3.776613 3.992881 3.774717 4.395063 4.923170 4.591184 4.385749 4.910968 4.594235 5.484434 5.475422 2.076924 2.451794 2.825669 3.376600 3.532573 4.583129 5.276688 5.250421 4.435791 0.000000 5.542442 5.943855 5.301856 4.122826 4.435947 6.338553 6.954031 5.950560 3.968006 4.511346 3.546789 2.781106 2.864817 3.308001 3.343756 4.489408 4.336736 4.585293 4.379115 4.841348 5.285697 5.055385 4.910932 5.390032 5.075953 5.815842 5.882331 1.092519 1.863211 2.119310 3.101526 2.614603 4.010270 4.489507 4.556618 4.460853 2.421831 0.000000 5.820737 5.778448 4.660936 3.384757 4.844912 6.837687 6.770188 4.973652 2.549729 5.275298 3.496006 1.396845 3.896783 2.406927 3.690391 1.398347 2.796188 6.227482 4.954172 2.421719 2.160429 3.889044 6.094544 7.273047 5.248619 3.411628 7.069501 3.665031 4.603635 3.693938 4.466186 3.318689 4.038790 5.087174 4.125613 3.917838 2.777555 3.511636 0.000000 5.597184 5.309834 4.055977 2.928103 4.821644 6.666957 6.226347 4.186287 1.907840 5.447954 3.449274 2.173610 4.500194 3.413192 4.563809 2.138626 3.887239 6.907782 5.891487 3.394538 2.451092 4.979923 6.940353 7.906424 6.273350 4.289728 7.957107 3.682965 4.646680 3.310306 3.927877 2.771477 3.175754 4.253503 3.265095 2.923133 3.108672 3.756314 1.092227 0.000000 4.585944 5.723804 5.791924 4.832262 3.338473 4.889969 6.706269 6.818059 5.297444 2.515151 3.476065 3.893279 1.396600 3.688616 2.410667 6.225832 4.950934 1.398351 2.798171 6.093920 7.271851 5.241532 2.420494 2.161913 3.890957 7.068702 3.410189 3.509249 3.027633 4.757792 5.177276 5.754122 6.955178 7.420810 7.697516 6.951529 2.763236 3.615240 5.275173 5.813910 0.000000 4.016294 5.222159 5.486778 4.727048 2.948555 4.189669 6.127445 6.540243 5.360024 2.100061 3.407987 4.483586 2.170905 4.554623 3.414489 6.896711 5.882991 2.147764 3.891896 6.932901 7.895238 6.263958 3.400921 2.465583 4.984468 7.950511 4.297683 3.491816 2.730705 4.625020 4.831306 5.783490 6.890970 7.219940 7.743628 6.854649 3.080245 3.864579 5.802185 6.168148 1.094525 0.000000 C20H19BNO(2) C1 1 C1 1 C1 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 0 281.03109999999987 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,39,41,5,4,14,15,12,13,37,11;28,33,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,3.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHC3HC3HOCHHHBHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;;s28;s28;s30;s30;s32;s33;s33;s33;s11s12s13;s28;s12s16;s39;s13s18;s41;/rC:-2.3951,-2.9993,-1.0984;-3.5584,-2.248,-1.3857;-3.4484,-.8565,-1.3142;-2.2597,-.262,-.9425;-1.2329,-2.3714,-.7393;-2.3965,-4.0879,-1.1733;-4.491,-2.7325,-1.6749;-4.2947,-.2121,-1.561;-2.14,.8168,-.9329;-.318,-2.9271,-.5475;-1.1324,-.999,-.6295;.5253,1.1321,-.4392;1.4066,-1.1037,.2721;1.939,1.0913,-.4991;2.4597,-.2261,-.0688;.6402,3.4588,-1.139;2.686,2.2009,-.8884;3.0702,-2.7498,.924;3.7932,-.6111,.057;2.0297,3.3883,-1.2156;.1287,4.3943,-1.378;3.7767,2.1499,-.9351;4.0952,-1.8825,.5481;3.3117,-3.7354,1.329;4.6004,.0737,-.2146;2.6063,4.2643,-1.5217;5.1377,-2.1927,.651;-.6461,-.0623,1.9634;-.6098,-1.1155,2.2487;-1.8919,.5098,1.9131;-2.8031,-.0974,1.841;-2.0584,1.8289,1.8817;-3.363,2.2978,1.6334;-4.0595,1.9799,2.4269;-3.3151,3.3926,1.6149;-3.7348,1.9305,.6612;.0295,-.326,.0172;.1976,.5637,2.2635;-.1033,2.3399,-.7508;-1.1874,2.4496,-.6751;1.7344,-2.3584,.7905;.9526,-3.0499,1.1201; 0.3275081 0.2429655 0.1760895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 439 439 439 439 439 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -927.392741410144 -927.392741410 1 0.7867 9.171282410268e+02 -5.780103494375e+03 2.120073902764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572465834 LenY= 1572271793 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7867 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12650 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.37D-14 1.00D-09 XBig12= 3.69D+02 7.37D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.37D-14 1.00D-09 XBig12= 4.09D+01 1.34D+00. 126 vectors produced by pass 2 Test12= 5.37D-14 1.00D-09 XBig12= 1.10D+00 1.41D-01. 126 vectors produced by pass 3 Test12= 5.37D-14 1.00D-09 XBig12= 2.30D-02 1.54D-02. 126 vectors produced by pass 4 Test12= 5.37D-14 1.00D-09 XBig12= 2.86D-04 2.12D-03. 126 vectors produced by pass 5 Test12= 5.37D-14 1.00D-09 XBig12= 3.34D-06 2.10D-04. 126 vectors produced by pass 6 Test12= 5.37D-14 1.00D-09 XBig12= 3.36D-08 1.32D-05. 78 vectors produced by pass 7 Test12= 5.37D-14 1.00D-09 XBig12= 2.88D-10 1.05D-06. 19 vectors produced by pass 8 Test12= 5.37D-14 1.00D-09 XBig12= 2.23D-12 8.00D-08. 3 vectors produced by pass 9 Test12= 5.37D-14 1.00D-09 XBig12= 2.25D-14 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 982 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.707 21.999 315.455 37.561 17.602 189.650 338.558 3.322 329.768 21.255 -6.116 203.150 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H C H C H O C H H H B H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 13 1 13 1 17 13 1 1 1 11 1 13 1 13 1 -0.03088 0.06561 -0.04205 0.04468 0.03094 0.00093 -0.00557 0.00174 -0.00358 -0.00305 0.01090 -0.01175 -0.00925 0.00145 0.00224 -0.00195 -0.00222 -0.00191 -0.00200 0.00229 0.00008 0.00006 0.00230 0.00008 0.00009 -0.00019 -0.00019 -0.03183 0.00349 0.04876 -0.00390 0.02567 -0.00062 0.00081 -0.00009 0.00054 0.04548 0.00199 0.00316 -0.00021 0.00224 -0.00022 -34.72046 73.75875 -47.27448 50.23186 34.78378 4.17733 -24.87882 7.78198 -15.99253 -13.64153 3.52319 -13.21374 -10.39422 1.62747 2.51894 -2.19466 -2.49755 -2.14710 -2.25262 2.57898 0.34497 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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) 0 2-A -927.3927414 0.786679 0. 0.750967 8.952E-10 5.599E-7 0.3432945 0.3627815 -927.0299599 -927.0290157 -927.0990806 8.723778,1.4860431,-10.2098211,-3.1779637,-2.0253946,-1.226578 C01 [X(C20H19B1N1O1)] -1.6863235 0.0397333 0.4644086 0.4636636 0.536135 0.6375308 -0.0843773 0.0975503 -0.0062468 0.1838383 0.1921457 0.0836481 -0.5201397 -0.5412177 -0.5699024 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Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C20H19BNO)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.03109999999987 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,39,41,5,4,14,15,12,13,37,11;28,33,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,3.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHC3HC3HOCHHHBHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;;s28;s28;s30;s30;s32;s33;s33;s33;s11s12s13;s28;s12s16;s39;s13s18;s41;/rC:-2.3656,-3.018,-1.1135;-3.534,-2.2761,-1.4047;-3.436,-.8838,-1.3305;-2.254,-.2799,-.9525;-1.2104,-2.3809,-.7482;-2.3576,-4.1064,-1.1902;-4.4612,-2.7679,-1.699;-4.2866,-.2462,-1.5801;-2.1435,.7999,-.9406;-.2918,-2.9291,-.5532;-1.122,-1.0079,-.6356;.5167,1.1368,-.4344;1.4138,-1.0927,.2771;1.931,1.108,-.4882;2.461,-.2057,-.0577;.6151,3.4656,-1.13;2.6704,2.2245,-.8723;3.0883,-2.7258,.9337;3.797,-.5796,.0735;2.0056,3.4068,-1.2004;.0968,4.3971,-1.3697;3.7617,2.1828,-.9141;4.1076,-1.8492,.5639;3.3363,-3.7099,1.3382;4.5996,.1125,-.1934;2.5761,4.2882,-1.5026;5.1522,-2.1508,.6709;-.6552,-.0714,1.9609;-.6113,-1.1248,2.2446;-1.9055,.4901,1.906;-2.8112,-.1246,1.8288;-2.083,1.8079,1.876;-3.3904,2.2662,1.6226;-4.0878,1.9411,2.4125;-3.3517,3.3614,1.6062;-3.7548,1.8974,.6482;.0312,-.3262,.0173;.1819,.5611,2.2658;-.1206,2.3398,-.7469;-1.2059,2.4402,-.6759;1.7498,-2.3455,.7949;.9724,-3.044,1.1198; chk=24_OMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 12 1 12 1 16 12 1 1 1 11 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 0 1 0 1 0 0 1 1 1 3 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_OMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1113 A 979 A 979 1496 1113 80 79 1815.5457687863 42 42 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0371596119 0.000000 1.414392 0.000000 2.397433 1.397660 0.000000 2.745156 2.414054 1.380112 0.000000 1.368854 2.416825 2.744732 2.354838 0.000000 1.091086 2.186359 3.401127 3.835288 2.118595 0.000000 2.190147 1.089987 2.176322 3.408642 3.408953 2.544736 0.000000 3.404580 2.172006 1.091980 2.127533 3.835632 4.332959 2.530528 0.000000 3.828249 3.407379 2.158092 1.085439 3.320396 4.917249 4.321505 2.469016 0.000000 2.150038 3.415232 3.830639 3.320930 1.087440 2.461534 4.326980 4.920534 4.181444 0.000000 2.411575 2.831538 2.419249 1.382681 1.380518 3.381570 3.921519 3.389219 2.098629 2.094631 0.000000 5.102100 5.384935 4.528789 3.154751 3.931384 6.026890 6.451735 5.128089 2.728850 4.147219 2.706543 0.000000 4.463685 5.358134 5.113550 3.952892 3.097955 5.045625 6.420759 6.054762 4.209363 2.640240 2.696393 2.506266 0.000000 5.989713 6.492991 5.786365 4.433578 4.702062 6.787864 7.572907 6.456406 4.111129 4.609123 3.717498 1.415587 2.386720 0.000000 5.685048 6.483877 6.070754 4.799719 4.322920 6.302070 7.561378 6.917299 4.794963 3.903878 3.716876 2.392501 1.412611 1.480555 0.000000 7.135999 7.089250 5.947204 4.721449 6.136796 8.134822 8.059070 6.164971 3.840830 6.484430 4.824277 2.432463 4.836893 2.775152 4.246777 0.000000 7.273512 7.683326 6.867306 5.525259 6.023827 8.090844 8.744522 7.416561 5.020752 5.952862 4.988646 2.452177 3.728814 1.393100 2.571634 2.414713 0.000000 5.832782 7.037424 7.147429 6.170936 4.628898 6.006179 7.995437 8.176589 6.581387 3.698235 4.810479 4.837746 2.429421 4.249615 2.779800 6.979128 5.285987 0.000000 6.732976 7.668590 7.374311 6.144738 5.384669 7.205134 8.725133 8.257768 6.182326 4.757239 4.988307 3.736865 2.446347 2.577914 1.393594 5.285493 3.166528 2.418336 0.000000 7.771348 7.938772 6.930897 5.638929 6.636685 8.688246 8.955127 7.285612 4.906987 6.770639 5.439689 2.820742 4.772746 2.407766 3.816232 1.393451 1.395570 6.583003 4.552373 0.000000 7.817485 7.597033 6.353752 5.251133 6.930843 8.852405 8.498240 6.388930 4.259466 7.381823 5.589059 3.417708 5.880803 3.867705 5.338165 1.092612 3.404537 8.061615 6.367249 2.156973 0.000000 8.039417 8.564425 7.834807 6.500393 6.751091 8.779249 9.630184 8.433179 6.065012 6.533976 5.840229 3.442955 4.202449 2.165147 2.851358 3.404843 1.092877 5.287929 2.933868 2.159687 4.306031 0.000000 6.788378 7.902642 7.837501 6.725502 5.503246 7.068931 8.910001 8.810726 6.953924 4.665671 5.430972 4.775637 2.812688 3.819626 2.408083 6.581284 4.552270 1.394346 1.395981 5.929357 7.670789 4.308265 0.000000 6.245083 7.535294 7.808510 6.947246 5.176095 6.242572 8.420939 8.866939 7.453811 4.165295 5.574386 5.880692 3.416431 5.340732 3.872275 8.061311 6.367684 1.092561 3.407449 7.672296 9.140605 6.322845 2.157977 0.000000 7.691637 8.563215 8.176617 6.906730 6.346793 8.197244 9.626074 9.000942 6.819139 5.771195 5.847042 4.216308 3.438522 2.863492 2.166457 5.291216 2.940003 3.407362 1.092864 4.312354 6.325911 2.346908 2.159536 4.307257 0.000000 8.829081 8.968402 7.932490 6.670818 7.706105 9.742038 9.967419 8.225753 5.895644 7.824063 6.517320 3.913219 5.785505 3.399768 4.721850 2.158898 2.159844 7.442690 5.260249 1.092500 2.485216 2.486886 6.654567 8.521622 4.821364 0.000000 7.775183 8.931631 8.908862 7.809467 6.523022 7.980244 9.920370 9.888651 8.033073 5.633906 6.509909 5.789388 3.905173 4.726454 3.399554 7.441217 5.261555 2.158563 2.159156 6.655110 8.520297 4.819322 1.092512 2.484689 2.484872 7.267795 0.000000 4.589109 4.947300 4.384816 3.329831 3.602963 5.395223 5.928851 5.075101 3.375399 3.823509 2.799477 2.927619 2.856341 3.752032 3.715268 4.865996 4.935394 4.702550 4.862381 5.401127 5.623723 5.732044 5.272203 5.436749 5.682236 6.437650 6.301835 0.000000 4.235436 4.815152 4.562760 3.692421 3.300576 4.872110 5.750955 5.376653 4.024637 3.344469 2.927546 3.682973 2.823630 4.349357 3.947661 5.827802 5.630478 4.238897 4.944096 6.265115 6.637429 6.327760 5.061362 4.804993 5.884558 7.314428 6.061896 1.091742 0.000000 4.651466 4.611386 3.834739 2.980817 3.971248 5.560466 5.490167 4.285389 2.873294 4.510336 3.052513 3.429724 4.021955 4.564291 4.838003 4.942052 5.627244 6.018734 6.084508 5.783886 5.477546 6.552499 6.590226 6.740880 6.845926 6.791766 7.636147 1.371756 2.097056 0.000000 4.150583 3.950550 3.308757 2.840750 3.780769 5.017437 4.706840 3.716422 2.994985 4.459457 3.115594 4.217620 4.603832 5.419992 5.600099 5.777812 6.546911 6.509314 6.852503 6.696874 6.255560 7.486684 7.241828 7.133529 7.685424 7.719663 8.298293 2.160736 2.452153 1.097339 0.000000 5.683863 5.435738 4.399722 3.519691 5.019356 6.667503 6.274841 4.584688 2.992168 5.616848 3.893627 3.542207 4.816358 4.710792 5.333054 4.366187 5.506511 6.941494 6.597284 5.360718 4.689333 6.487365 7.308879 7.752728 7.198234 6.266870 8.334958 2.361764 3.301900 1.330005 2.065664 0.000000 6.038126 5.460503 4.318017 3.795343 5.654060 7.041873 6.125419 4.167967 3.205450 6.428601 4.578709 4.557730 6.014361 5.840753 6.570560 5.005950 6.554380 8.207782 7.884018 6.195732 5.065098 7.589115 8.618442 9.002426 8.472147 7.032379 9.663925 3.613949 4.428231 2.332308 2.468545 1.408389 0.000000 6.323805 5.715038 4.734404 4.429213 6.078509 7.248743 6.262369 4.556728 4.040511 6.850073 5.175215 5.472968 6.635536 6.733022 7.320948 6.081964 7.519515 8.686871 8.602022 7.233961 6.152029 8.528709 9.216698 9.391738 9.252313 8.077349 10.254418 4.004607 4.638280 2.669088 2.497436 2.079572 1.102686 0.000000 7.004680 6.393700 5.162639 4.583685 6.565209 8.035878 7.051417 4.903112 3.808835 7.320965 5.393272 4.906915 6.656929 6.113172 7.019932 4.820054 6.610672 8.887003 8.305707 6.048068 4.671246 7.638143 9.158467 9.736766 8.775959 6.757349 10.177162 4.379660 5.295578 3.228839 3.534623 2.023768 1.096009 1.791437 0.000000 5.403184 4.656265 3.428112 3.091080 5.169852 6.432494 5.269980 3.137325 2.514979 6.060607 4.125537 4.471750 5.982642 5.851726 6.599740 4.971642 6.610743 8.263312 7.968406 6.235170 5.015487 7.682421 8.709808 9.066493 8.584306 7.100815 9.783762 3.899626 4.643659 2.642384 2.524350 2.076109 1.103706 1.795941 1.795401 0.000000 3.777512 4.305265 3.761575 2.482982 2.519861 4.631875 5.393447 4.604570 2.629679 2.684236 1.490316 1.606267 1.601981 2.433475 2.433861 4.004367 3.776613 3.992881 3.774717 4.395063 4.923170 4.591184 4.385749 4.910968 4.594235 5.484434 5.475422 2.076924 2.451794 2.825669 3.376600 3.532573 4.583129 5.276688 5.250421 4.435791 0.000000 5.542442 5.943855 5.301856 4.122826 4.435947 6.338553 6.954031 5.950560 3.968006 4.511346 3.546789 2.781106 2.864817 3.308001 3.343756 4.489408 4.336736 4.585293 4.379115 4.841348 5.285697 5.055385 4.910932 5.390032 5.075953 5.815842 5.882331 1.092519 1.863211 2.119310 3.101526 2.614603 4.010270 4.489507 4.556618 4.460853 2.421831 0.000000 5.820737 5.778448 4.660936 3.384757 4.844912 6.837687 6.770188 4.973652 2.549729 5.275298 3.496006 1.396845 3.896783 2.406927 3.690391 1.398347 2.796188 6.227482 4.954172 2.421719 2.160429 3.889044 6.094544 7.273047 5.248619 3.411628 7.069501 3.665031 4.603635 3.693938 4.466186 3.318689 4.038790 5.087174 4.125613 3.917838 2.777555 3.511636 0.000000 5.597184 5.309834 4.055977 2.928103 4.821644 6.666957 6.226347 4.186287 1.907840 5.447954 3.449274 2.173610 4.500194 3.413192 4.563809 2.138626 3.887239 6.907782 5.891487 3.394538 2.451092 4.979923 6.940353 7.906424 6.273350 4.289728 7.957107 3.682965 4.646680 3.310306 3.927877 2.771477 3.175754 4.253503 3.265095 2.923133 3.108672 3.756314 1.092227 0.000000 4.585944 5.723804 5.791924 4.832262 3.338473 4.889969 6.706269 6.818059 5.297444 2.515151 3.476065 3.893279 1.396600 3.688616 2.410667 6.225832 4.950934 1.398351 2.798171 6.093920 7.271851 5.241532 2.420494 2.161913 3.890957 7.068702 3.410189 3.509249 3.027633 4.757792 5.177276 5.754122 6.955178 7.420810 7.697516 6.951529 2.763236 3.615240 5.275173 5.813910 0.000000 4.016294 5.222159 5.486778 4.727048 2.948555 4.189669 6.127445 6.540243 5.360024 2.100061 3.407987 4.483586 2.170905 4.554623 3.414489 6.896711 5.882991 2.147764 3.891896 6.932901 7.895238 6.263958 3.400921 2.465583 4.984468 7.950511 4.297683 3.491816 2.730705 4.625020 4.831306 5.783490 6.890970 7.219940 7.743628 6.854649 3.080245 3.864579 5.802185 6.168148 1.094525 0.000000 C20H19BNO(2) C1 1 C1 1 C1 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 0 281.03109999999987 AuxInfo=1/0/N:2,20,23,16,18,1,3,17,19,39,41,5,4,14,15,12,13,37,11;28,33,30,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,3.3/rA:42nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHC3HC3HOCHHHBHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;;s28;s28;s30;s30;s32;s33;s33;s33;s11s12s13;s28;s12s16;s39;s13s18;s41;/rC:-2.3951,-2.9993,-1.0984;-3.5584,-2.248,-1.3857;-3.4484,-.8565,-1.3142;-2.2597,-.262,-.9425;-1.2329,-2.3714,-.7393;-2.3965,-4.0879,-1.1733;-4.491,-2.7325,-1.6749;-4.2947,-.2121,-1.561;-2.14,.8168,-.9329;-.318,-2.9271,-.5475;-1.1324,-.999,-.6295;.5253,1.1321,-.4392;1.4066,-1.1037,.2721;1.939,1.0913,-.4991;2.4597,-.2261,-.0688;.6402,3.4588,-1.139;2.686,2.2009,-.8884;3.0702,-2.7498,.924;3.7932,-.6111,.057;2.0297,3.3883,-1.2156;.1287,4.3943,-1.378;3.7767,2.1499,-.9351;4.0952,-1.8825,.5481;3.3117,-3.7354,1.329;4.6004,.0737,-.2146;2.6063,4.2643,-1.5217;5.1377,-2.1927,.651;-.6461,-.0623,1.9634;-.6098,-1.1155,2.2487;-1.8919,.5098,1.9131;-2.8031,-.0974,1.841;-2.0584,1.8289,1.8817;-3.363,2.2978,1.6334;-4.0595,1.9799,2.4269;-3.3151,3.3926,1.6149;-3.7348,1.9305,.6612;.0295,-.326,.0172;.1976,.5637,2.2635;-.1033,2.3399,-.7508;-1.1874,2.4496,-.6751;1.7344,-2.3584,.7905;.9526,-3.0499,1.1201; 0.3275081 0.2429655 0.1760895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1102 1102 1102 1102 1102 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -927.913317022491 -928.141786043686 -0.228469021195 -928.377433092760 -0.235647049074 -928.377669748421 -0.000236655661 -928.377715821544 -0.000046073123 -928.377726053032 -0.000010231488 -928.377726666512 -0.000000613480 -928.377726786248 -0.000000119736 -928.377726839324 -0.000000053075 -928.377726872146 -0.000000032822 -928.377726891684 -0.000000019538 -928.377726897109 -0.000000005425 -928.377726898199 -0.000000001090 -928.377726898416 -0.000000000217 -928.377726898551 -0.000000000135 -928.377726898598 -0.000000000047 -928.377726898599 -0.000000000000 -928.377726898650 -0.000000000051 -928.377726899 18 0.7854 9.231943261344e+02 -5.788089408118e+03 2.121008745911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570362648 LenY= 1569122766 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7854 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 C C C C C H H H H H N C C C C C C C C C H H C H H H H C H C H O C H H H B H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 13 1 13 1 17 13 1 1 1 11 1 13 1 13 1 -0.01795 0.02299 -0.02235 0.01419 0.00795 0.00087 -0.00549 0.00165 -0.00355 -0.00300 -0.00178 -0.00831 -0.00605 0.00025 0.00090 -0.00107 -0.00124 -0.00101 -0.00104 0.00083 0.00007 0.00006 0.00083 0.00007 0.00009 -0.00019 -0.00018 -0.01653 0.00364 0.01577 -0.00402 0.01186 -0.00027 0.00074 -0.00009 0.00049 0.02949 0.00202 0.00159 -0.00022 0.00082 -0.00020 -20.18190 25.84822 -25.13123 15.95029 8.94079 3.91041 -24.53629 7.39393 -15.86538 -13.39907 -0.57464 -9.34642 -6.79783 0.27636 1.01282 -1.20217 -1.39243 -1.13363 -1.16748 0.93130 0.31837 0.25169 0.93553 0.31447 0.40527 -0.83793 -0.82052 -18.58513 16.26275 17.72789 -17.95027 -7.19232 -0.30477 3.30553 -0.38770 2.19755 42.30055 9.05136 1.78455 -0.97988 0.91928 -0.89160 -7.20140 9.22329 -8.96745 5.69146 3.19030 1.39533 -8.75516 2.63834 -5.66116 -4.78112 -0.20505 -3.33504 -2.42564 0.09861 0.36140 -0.42896 -0.49685 -0.40451 -0.41659 0.33231 0.11360 0.08981 0.33382 0.11221 0.14461 -0.29900 -0.29278 -6.63164 5.80295 6.32575 -6.40510 -2.56640 -0.10875 1.17950 -0.13834 0.78414 15.09389 3.22975 0.63677 -0.34965 0.32802 -0.31814 -6.73196 8.62204 -8.38288 5.32044 2.98233 1.30437 -8.18443 2.46635 -5.29212 -4.46945 -0.19168 -3.11763 -2.26751 0.09218 0.33784 -0.40100 -0.46447 -0.37814 -0.38943 0.31065 0.10620 0.08396 0.31206 0.10490 0.13518 -0.27950 -0.27370 -6.19933 5.42467 5.91339 -5.98757 -2.39910 -0.10166 1.10261 -0.12932 0.73302 14.10994 3.01921 0.59526 -0.32685 0.30664 -0.29740 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 0.033419 -0.156845 0.048125 -0.121470 -0.091288 0.003135 0.013698 0.000301 -0.020977 0.007234 -0.089154 0.005445 0.004735 -0.005296 -0.003492 0.003056 0.003557 0.004294 0.004395 -0.006752 -0.000172 0.000309 -0.005709 0.000952 0.000997 -0.000355 0.001329 0.051262 0.004462 -0.144412 0.001889 -0.123501 0.001516 0.002122 -0.000866 0.000839 -0.005439 0.001662 -0.007509 -0.001495 -0.004035 0.001192 0.030127 -0.208812 0.070950 -0.145272 -0.108969 0.000686 -0.017018 0.003797 0.017762 -0.005427 -0.154654 0.000309 0.000799 -0.004517 -0.003272 0.003215 0.002481 0.001020 0.001443 -0.004636 0.000766 0.000265 -0.005303 -0.000386 -0.000374 0.000528 -0.000971 0.045426 -0.006733 -0.153153 -0.010695 -0.143612 0.000275 -0.000624 0.002466 0.001239 -0.038399 -0.001572 -0.004701 0.002432 -0.002835 -0.000650 -0.063546 0.365657 -0.119075 0.266742 0.200258 -0.003820 0.003320 -0.004097 0.003215 -0.001806 0.243808 -0.005755 -0.005534 0.009814 0.006764 -0.006271 -0.006039 -0.005314 -0.005839 0.011388 -0.000594 -0.000575 0.011011 -0.000566 -0.000623 -0.000173 -0.000357 -0.096688 0.002272 0.297565 0.008806 0.267113 -0.001790 -0.001497 -0.001600 -0.002078 0.043838 -0.000090 0.012210 -0.000936 0.006870 -0.000542 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 -0.002209 0.010827 0.006853 0.002886 0.005758 0.001128 0.021874 0.005213 0.002376 -0.013424 0.013796 -0.001736 0.003006 0.002289 0.002493 0.001119 0.000483 -0.000704 -0.000392 0.001539 0.000888 0.000646 -0.000408 -0.000505 -0.000147 0.001304 -0.000677 -0.001641 -0.003421 0.005015 0.017189 -0.003002 -0.004031 -0.002723 -0.002814 -0.004136 0.001175 -0.005261 0.002381 0.001532 0.000013 -0.001298 0.032065 -0.158858 0.055346 -0.114321 -0.083448 0.002223 0.004457 0.002640 -0.004702 0.002092 -0.177857 0.000211 0.007594 0.001174 0.003682 -0.000756 -0.000808 -0.000052 -0.000042 0.001220 -0.000331 -0.000163 0.000299 0.000357 0.000153 -0.000379 0.000364 0.032041 0.003163 -0.056518 0.001572 -0.063669 0.000257 -0.001511 0.000065 0.001126 -0.044190 0.001768 -0.000861 -0.000301 0.003250 0.001288 0.008127 -0.019366 0.006644 -0.012757 -0.026423 0.000865 0.005683 0.001960 0.001884 -0.003145 -0.040428 -0.002221 -0.004396 0.005957 0.008614 -0.002516 -0.003054 -0.003296 -0.003181 0.005689 -0.000452 -0.000254 0.006496 -0.000185 -0.000074 -0.000323 0.000246 -0.013069 0.000901 -0.005204 0.004889 0.003281 0.002157 0.001366 0.000240 0.000912 0.012430 -0.000045 0.002618 -0.000850 0.007862 -0.001325 -0.2869 -0.0807 0.9545 -0.0408 0.9966 0.072 0.9571 0.0182 0.2892 -0.0739 0.0308 0.0431 -9.913 4.134 5.779 -3.537 1.475 2.062 -3.307 1.379 1.928 1 C 13 -0.4282 0.8994 -0.0876 0.8624 0.4357 0.2576 -0.2699 -0.0348 0.9623 -0.2121 -0.1988 0.4109 -28.459 -26.682 55.141 -10.155 -9.521 19.676 -9.493 -8.9 18.393 2 C 13 -0.2873 -0.0212 0.9576 0.7893 -0.5716 0.2242 0.5426 0.8203 0.181 -0.1358 0.0589 0.0769 -18.227 7.901 10.326 -6.504 2.819 3.684 -6.08 2.636 3.444 3 C 13 0.961 0.0808 0.2644 -0.0858 0.9963 0.007 -0.2629 -0.0294 0.9644 -0.1527 -0.1456 0.2983 -20.488 -19.539 40.028 -7.311 -6.972 14.283 -6.834 -6.518 13.352 4 C 13 0.88 0.3929 0.2667 -0.4001 0.916 -0.0295 -0.2559 -0.0807 0.9633 -0.114 -0.1106 0.2246 -15.299 -14.846 30.145 -5.459 -5.297 10.756 -5.103 -4.952 10.055 5 C 13 -0.2634 -0.1022 0.9592 -0.3634 0.9316 -5.0E-4 0.8936 0.3487 0.2826 -0.0045 2.0E-4 0.0043 -2.413 0.131 2.283 -0.861 0.047 0.814 -0.805 0.044 0.761 6 H 1 -0.4487 0.8886 -0.0953 -0.2837 -0.0404 0.9581 0.8475 0.4569 0.2702 -0.0287 0.0018 0.0269 -15.299 0.939 14.359 -5.459 0.335 5.124 -5.103 0.313 4.79 7 H 1 -0.4883 0.092 0.8678 0.6495 -0.6258 0.4318 0.5828 0.7745 0.2458 -0.0054 -0.003 0.0083 -2.868 -1.583 4.45 -1.023 -0.565 1.588 -0.957 -0.528 1.485 8 H 1 0.98 -0.0674 0.1875 -0.1936 -0.0999 0.976 0.047 0.9927 0.1109 -0.022 0.004 0.0181 -11.759 2.11 9.649 -4.196 0.753 3.443 -3.922 0.704 3.219 9 H 1 0.5186 0.8454 0.1277 -0.2262 -0.0083 0.974 0.8246 -0.534 0.187 -0.0141 -0.0023 0.0164 -7.542 -1.209 8.751 -2.691 -0.431 3.123 -2.516 -0.403 2.919 10 H 1 0.8472 0.349 0.4006 -0.3545 0.9329 -0.0632 -0.3958 -0.0885 0.9141 -0.1676 -0.1572 0.3247 -6.463 -6.061 12.524 -2.306 -2.163 4.469 -2.156 -2.022 4.178 11 N 14 0.0294 0.3171 0.9479 0.3237 0.8942 -0.3091 0.9457 -0.316 0.0764 -0.0065 4.0E-4 0.006 -0.871 0.06 0.811 -0.311 0.021 0.289 -0.291 0.02 0.27 12 C 13 -0.4421 0.3879 0.8088 0.0987 0.9172 -0.386 0.8915 0.0909 0.4438 -0.0118 0.003 0.0088 -1.583 0.399 1.184 -0.565 0.142 0.422 -0.528 0.133 0.395 13 C 13 -0.5811 0.7823 -0.2243 0.8066 0.517 -0.2864 0.1081 0.3473 0.9315 -0.0079 -0.0042 0.0122 -1.063 -0.57 1.633 -0.379 -0.203 0.583 -0.355 -0.19 0.545 14 C 13 -0.0862 0.8732 -0.4798 0.9615 -0.0533 -0.2697 0.261 0.4845 0.8349 -0.0083 -0.0047 0.0129 -1.107 -0.626 1.733 -0.395 -0.223 0.618 -0.369 -0.209 0.578 15 C 13 0.0471 0.2358 0.9707 0.8017 -0.5886 0.1041 0.5959 0.7733 -0.2167 -0.0069 0.0021 0.0048 -0.928 0.287 0.642 -0.331 0.102 0.229 -0.31 0.096 0.214 16 C 13 0.0587 0.3018 0.9516 -0.6725 0.7164 -0.1857 0.7378 0.629 -0.245 -0.0071 0.0028 0.0042 -0.947 0.378 0.569 -0.338 0.135 0.203 -0.316 0.126 0.19 17 C 13 0.0294 0.3936 0.9188 0.2897 0.8764 -0.3847 0.9567 -0.2775 0.0882 -0.0067 0.0022 0.0045 -0.903 0.3 0.603 -0.322 0.107 0.215 -0.301 0.1 0.201 18 C 13 0.0155 0.3519 0.9359 0.1893 0.9181 -0.3483 0.9818 -0.1826 0.0524 -0.007 0.0026 0.0045 -0.944 0.345 0.599 -0.337 0.123 0.214 -0.315 0.115 0.2 19 C 13 0.7706 -0.6227 0.1358 0.6321 0.7197 -0.2872 0.0811 0.3071 0.9482 -0.0078 -0.0056 0.0133 -1.044 -0.745 1.789 -0.373 -0.266 0.639 -0.348 -0.249 0.597 20 C 13 0.5907 -0.1052 0.8 0.6308 -0.558 -0.5391 0.5031 0.8231 -0.2633 -8.0E-4 -7.0E-4 0.0015 -0.416 -0.36 0.775 -0.148 -0.128 0.277 -0.139 -0.12 0.259 21 H 1 -0.0329 0.29 0.9565 0.7134 -0.6634 0.2257 0.7 0.6898 -0.1851 -6.0E-4 -3.0E-4 0.001 -0.345 -0.183 0.527 -0.123 -0.065 0.188 -0.115 -0.061 0.176 22 H 1 0.2371 0.9165 -0.3221 0.9714 -0.2264 0.0711 0.0078 0.3298 0.944 -0.0077 -0.0056 0.0133 -1.032 -0.75 1.782 -0.368 -0.268 0.636 -0.344 -0.25 0.595 23 C 13 -0.0485 0.4677 0.8826 0.3822 0.825 -0.4162 0.9228 -0.3171 0.2187 -7.0E-4 -5.0E-4 0.0012 -0.365 -0.281 0.646 -0.13 -0.1 0.23 -0.122 -0.094 0.215 24 H 1 -0.0708 0.2213 0.9726 0.1273 0.9691 -0.2112 0.9893 -0.1089 0.0967 -7.0E-4 -4.0E-4 0.001 -0.347 -0.201 0.549 -0.124 -0.072 0.196 -0.116 -0.067 0.183 25 H 1 0.8188 -0.5627 0.1139 0.0604 0.2816 0.9576 0.571 0.7772 -0.2646 -0.0013 -3.0E-4 0.0016 -0.695 -0.156 0.851 -0.248 -0.056 0.304 -0.232 -0.052 0.284 26 H 1 0.2806 0.8941 -0.3491 -0.0507 0.377 0.9248 0.9585 -0.2418 0.1511 -0.0013 -3.0E-4 0.0016 -0.683 -0.148 0.831 -0.244 -0.053 0.296 -0.228 -0.049 0.277 27 H 1 -0.2001 0.083 0.9763 0.3234 0.9462 -0.0141 0.9249 -0.3129 0.2162 -0.1044 0.0451 0.0593 -14.005 6.047 7.958 -4.997 2.158 2.84 -4.672 2.017 2.655 28 C 13 0.3016 0.9372 -0.1751 -0.4529 0.3024 0.8387 0.839 -0.1737 0.5157 -0.008 9.0E-4 0.0071 -4.27 0.474 3.796 -1.524 0.169 1.354 -1.424 0.158 1.266 29 H 1 -0.6314 0.7723 -0.0697 0.7653 0.6352 0.1045 -0.125 -0.0126 0.9921 -0.1568 -0.148 0.3048 -21.039 -19.856 40.895 -7.507 -7.085 14.592 -7.018 -6.623 13.641 30 C 13 -0.5611 0.8219 -0.0986 -0.4588 -0.2096 0.8635 0.689 0.5297 0.4947 -0.023 0.0068 0.0162 -12.28 3.62 8.66 -4.382 1.292 3.09 -4.096 1.207 2.889 31 H 1 0.2238 0.9743 0.0269 0.9619 -0.2252 0.1549 -0.157 0.0088 0.9876 -0.1442 -0.1331 0.2773 10.435 9.627 -20.062 3.723 3.435 -7.159 3.481 3.211 -6.692 32 O 17 0.4721 0.6643 -0.5795 0.5077 0.3326 0.7948 0.7207 -0.6694 -0.1802 -0.0045 -7.0E-4 0.0052 -0.6 -0.097 0.697 -0.214 -0.035 0.249 -0.2 -0.032 0.233 33 C 13 0.2415 0.7558 -0.6086 0.5526 0.4084 0.7265 0.7977 -0.5117 -0.319 -0.0026 -0.0019 0.0045 -1.384 -1.002 2.387 -0.494 -0.358 0.852 -0.462 -0.334 0.796 34 H 1 0.8501 0.4905 -0.1915 0.1816 0.0683 0.981 -0.4943 0.8688 0.031 -0.0025 -0.0016 0.0041 -1.336 -0.838 2.175 -0.477 -0.299 0.776 -0.446 -0.28 0.725 35 H 1 0.5961 0.5581 -0.5773 0.4074 0.4093 0.8164 -0.6918 0.7219 -0.0166 -0.0041 -0.0011 0.0052 -2.2 -0.565 2.765 -0.785 -0.202 0.987 -0.734 -0.188 0.922 36 H 1 -0.4014 0.8565 -0.3244 0.7683 0.5077 0.3898 -0.4985 0.0928 0.8619 -0.0437 -0.0271 0.0707 -7.475 -4.636 12.111 -2.667 -1.654 4.322 -2.493 -1.547 4.04 37 B 11 0.603 0.7759 -0.1855 -0.081 0.2909 0.9533 0.7936 -0.5598 0.2383 -0.0057 -3.0E-4 0.0059 -3.015 -0.136 3.15 -1.076 -0.048 1.124 -1.006 -0.045 1.051 38 H 1 0.848 -0.5209 0.0984 0.5295 0.8411 -0.1108 -0.025 0.1461 0.989 -0.0091 -0.0035 0.0126 -1.217 -0.476 1.693 -0.434 -0.17 0.604 -0.406 -0.159 0.565 39 C 13 0.9461 -0.3238 0.0089 0.0614 0.2064 0.9765 0.318 0.9234 -0.2151 -0.002 -0.0011 0.0032 -1.079 -0.605 1.685 -0.385 -0.216 0.601 -0.36 -0.202 0.562 40 H 1 0.4113 0.7645 -0.4964 0.8938 -0.4449 0.0554 0.1785 0.4664 0.8664 -0.0079 -0.0038 0.0118 -1.064 -0.515 1.58 -0.38 -0.184 0.564 -0.355 -0.172 0.527 41 C 13 PT20388.700S 2024-07-12T16:50:07.000 -19.30916 -14.47668 -10.36625 -10.35607 -10.32656 -10.32546 -10.30225 -10.29617 -10.29490 -10.28155 -10.28074 -10.28063 -10.28061 -10.27987 -10.27921 -10.27914 -10.27869 -10.27844 -10.27703 -10.27696 -10.25919 -10.25900 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-928.3777269 S2=0.78541 S2-1=0. 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