Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 43 43 80 81 422 (5D, 7F) def2SVP 123 123 C1[X(C18H20BN4)] C1[X(C18H20BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 283.0303999999999 0 2 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0465,1.355,-.1105;4.6275,.2808,-.7681;3.84,-.7716,-1.1989;2.4632,-.7089,-.968;2.6657,1.341,.0835;4.6393,2.1982,.2478;5.7047,.2657,-.9366;4.2661,-1.6379,-1.7164;1.748,-1.491,-1.276;2.0968,2.1445,.5902;1.9433,.3382,-.3596;-.6112,-.5139,-.9301;-.3933,1.6868,.1651;-1.8487,.182,-.9579;-1.7161,1.4945,-.307;-1.5268,-2.2822,-2.0653;-2.9463,-.4148,-1.5647;-.9033,3.7807,.9245;-2.6445,2.5113,-.1412;-2.7707,-1.6707,-2.1388;-1.3727,-3.273,-2.5086;-3.92,.0874,-1.6064;-2.2165,3.6874,.476;-.5528,4.7032,1.4079;-3.676,2.4124,-.4972;-3.5963,-2.182,-2.644;-2.8988,4.5284,.6199;.3723,.303,.014;-.0022,2.8028,.7895;-.4642,-1.735,-1.4633;.3597,.0276,.731;-.4485,-2.4277,2.3381;-1.8483,-2.2989,2.0475;-2.3358,-3.2933,2.101;-2.3227,-1.6502,2.8011;-2.0581,-1.8736,1.0467;.2387,-1.3452,2.9001;-.3552,-.5387,3.3547;1.321,-1.4295,3.0172;.2754,-3.3749,1.547;1.2964,-3.4915,1.9463;-.2139,-4.3656,1.5916;.3479,-3.0814,.4801; /usr/local/CompChem/Gaussian/g16/g16 Output=23_TMA_p.log chk=23_TMA_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 43 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 11 14 14 1 14 12 1 1 1 12 1 1 12 1 1 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 11.0093053 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 3 2 2 1 2 0 1 1 1 0 1 1 0 1 1 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 -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 R46 R47 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 30 31 32 32 32 33 33 33 37 37 40 40 40 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 43 37 33 37 40 34 35 36 38 39 41 42 43 1.387 1.3944 1.0912 1.3833 1.0904 1.3974 1.0954 1.1037 1.3179 1.1072 1.3129 1.6153 1.42 1.5893 1.3406 1.4177 1.5886 1.3373 1.471 1.3889 1.3869 1.388 1.0964 1.3383 1.3921 1.0963 1.3907 1.0989 1.3367 1.3955 1.0956 1.0947 1.0924 0.7682 2.4998 2.5698 1.4354 1.3999 1.4308 1.1087 1.1017 1.1075 1.0999 1.0918 1.1025 1.1058 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 12 16 33 33 37 32 32 32 34 34 35 31 31 31 32 32 38 32 32 32 41 41 42 30 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 29 30 30 30 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 43 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 43 43 37 40 40 34 35 36 35 36 36 32 38 39 38 39 39 41 42 43 42 43 43 40 118.229 121.7729 119.9975 119.8937 119.8542 120.2503 118.3781 121.8255 119.795 124.0895 120.0386 115.8684 124.4133 120.3657 115.2158 123.0686 118.2366 118.2763 107.4006 122.2888 129.5397 107.4472 122.7925 129.0795 110.489 119.1266 130.3808 110.6389 119.0356 130.2993 120.1782 123.7342 116.0862 117.911 121.4486 120.6349 119.9528 123.7096 116.3314 117.7423 121.6762 120.5703 119.2532 119.6426 121.1041 119.2584 119.7105 121.0284 118.4039 118.1457 103.8639 101.8896 111.0996 102.4568 117.4201 117.6592 102.5316 112.7962 119.3808 116.1573 119.0446 109.7887 109.5313 113.7121 107.8029 107.7344 108.0883 95.5857 89.0028 94.8809 117.89 118.0328 123.1956 109.7732 110.2967 112.946 107.4799 108.4176 107.7514 150.3762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 28 28 31 31 37 37 2 2 -1 -2 180.564 estimate D2E/DX2|estimate D2E/DX2 192.1982 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 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 28 28 30 30 14 14 14 30 30 30 14 14 28 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 20 21 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 11 11 11 12 12 12 13 13 13 12 16 37 37 37 40 40 40 33 33 33 40 40 40 33 33 33 37 37 37 32 41 42 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 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 19 19 19 19 28 28 28 28 28 28 28 28 28 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 40 40 40 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 37 37 37 37 37 37 37 37 37 43 43 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 43 43 43 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 43 16 43 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 43 12 43 16 26 16 26 19 27 19 27 13 13 18 27 18 27 32 38 39 32 38 39 32 38 39 40 40 34 35 36 34 35 36 31 38 39 31 38 39 41 42 43 41 42 43 30 30 30 -0.6541 179.8301 179.6087 0.0929 -179.7362 -0.6074 0.0058 179.1347 0.7733 -179.6668 -179.7128 -0.1529 179.6396 0.3555 0.0705 -179.2136 -1.6942 -174.1328 178.9647 6.526 1.8247 174.2606 -178.9697 -6.5339 -31.0954 -154.8021 92.6159 156.0977 32.3911 -80.191 9.3846 -171.23 -179.7887 -0.4033 -145.3066 -13.8625 94.6502 44.7579 176.2021 -75.2853 1.6278 -122.7476 170.2508 45.8754 -9.1023 172.5726 179.5749 1.2499 145.3582 13.7571 -101.2836 -44.0448 -175.6459 69.3134 -2.1695 -171.4846 -0.1879 177.8918 -179.4832 -1.4034 -0.9518 179.8974 178.2925 -0.8584 0.6723 179.4618 -177.2724 1.5172 179.7383 -0.1556 0.2032 -179.6907 -1.5439 117.5341 178.9036 -62.0184 1.0535 -179.0541 -179.7884 0.1039 179.7135 -0.8827 0.6525 -179.9437 1.2201 -177.8721 -1.5626 179.0417 179.6339 0.2381 -113.6517 128.3486 4.8825 10.9897 -107.0101 129.5238 119.0093 1.0096 -122.4565 45.6303 -81.905 -151.9892 -33.7987 87.2402 54.2124 172.4028 -66.5582 -75.261 16.5715 -173.8256 77.7821 169.6145 -20.7826 -172.1591 -53.9118 66.7243 33.9501 152.1974 -87.1665 -19.175 -141.0574 102.9015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 445 A 422 A 715 445 1845.1241550859 43 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. local minimum Step number 63 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00102 0.00209 0.00259 0.00425 0.00497 0.00549 0.00619 0.00650 0.00901 0.01080 0.01214 0.01466 0.01510 0.01749 0.01816 0.01881 0.02011 0.02178 0.02184 0.02203 0.02212 0.02215 0.02222 0.02230 0.02255 0.02272 0.02318 0.02323 0.02392 0.02408 0.02463 0.02509 0.02700 0.02809 0.03125 0.03326 0.03675 0.04253 0.04809 0.06161 0.07068 0.07408 0.07753 0.07981 0.08435 0.09421 0.10249 0.11279 0.11902 0.13850 0.14815 0.15623 0.15886 0.15977 0.15998 0.16000 0.16002 0.16006 0.16012 0.16036 0.16049 0.16071 0.16146 0.16304 0.16521 0.18954 0.19438 0.20998 0.21219 0.22054 0.22091 0.22245 0.22556 0.22951 0.23491 0.24044 0.24578 0.24747 0.25047 0.27466 0.30109 0.31879 0.32909 0.33118 0.33253 0.33312 0.33440 0.33491 0.33653 0.33762 0.33801 0.34096 0.34099 0.34172 0.34200 0.34267 0.34352 0.34532 0.34580 0.34678 0.34770 0.36108 0.37910 0.39946 0.40802 0.41967 0.43962 0.44235 0.44868 0.45302 0.45592 0.45605 0.46309 0.47122 0.47481 0.48353 0.52942 0.55263 0.55650 0.56096 0.57573 0.58718 -1.69538584e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 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-3.13504 0.06327 0.00528 3.09018 3.13506 -0.06323 -0.59988 -2.60061 1.53999 2.59787 0.59715 -1.54544 0.11085 -3.04646 -3.08732 0.03856 -2.31013 -0.15981 1.87468 0.89296 3.04328 -1.20542 -0.02201 -1.74047 3.05106 1.33260 -0.10834 3.04772 3.08752 -0.03961 2.30954 0.15889 -1.87381 -0.89105 -3.04170 1.20878 0.02107 -3.05481 -0.00161 3.12361 -3.12541 -0.00019 -0.02112 3.12732 3.10132 -0.03343 0.02328 -3.12708 -3.10068 0.03215 -3.11912 0.01193 0.02719 -3.12495 -0.01103 1.42972 3.13512 -1.70731 -0.00959 -3.14053 3.12523 -0.00571 3.11832 -0.01227 -0.02783 3.12477 0.01283 -3.13317 0.00822 3.13870 -3.12470 0.00578 -2.62731 1.89155 -0.93899 -0.52353 -2.28785 1.16479 1.20511 -0.55921 2.89344 1.59187 -0.43700 -2.80966 -0.73240 1.37599 0.90436 2.98163 -1.19317 -1.24591 0.58189 -3.13456 1.30825 3.13605 -0.58040 -2.94887 -0.87354 1.22434 0.76478 2.84012 -1.34520 -2.25104 1.90861 -0.12946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000001 0.000759 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.877441e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 30 31 32 32 32 33 33 33 37 37 40 40 40 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 43 37 33 37 40 34 35 36 38 39 41 42 43 1.3928 1.3873 1.0903 1.3929 1.092 1.3872 1.0903 1.0959 1.3436 1.0961 1.3436 1.5885 1.416 1.6153 1.3366 1.4158 1.6155 1.3366 1.4735 1.3902 1.3899 1.3942 1.0956 1.3365 1.3961 1.0935 1.394 1.0956 1.3365 1.396 1.0936 1.0915 1.0915 1.2275 2.9305 4.4137 1.4427 1.3815 1.4434 1.1006 1.0998 1.1076 1.0931 1.0931 1.1001 1.101 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 12 16 33 33 37 32 32 32 34 34 35 31 31 31 32 32 38 32 32 32 41 41 42 30 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 29 30 30 30 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 43 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 43 43 37 40 40 34 35 36 35 36 36 32 38 39 38 39 39 41 42 43 42 43 43 40 119.1571 121.5027 119.3402 118.9765 120.513 120.5105 119.1498 121.5006 119.3496 123.6049 121.0616 115.3297 123.6279 121.051 115.3174 120.6033 119.6742 119.6432 109.1613 122.0231 128.7213 109.1782 122.0057 128.7294 110.5621 119.6018 129.8286 110.5493 119.6399 129.8045 119.9035 123.6754 116.4206 117.6795 121.6706 120.6487 119.8926 123.6995 116.4074 117.6571 121.6745 120.6665 118.923 120.0069 121.0673 118.9201 120.0129 121.0639 114.8526 114.8261 106.2444 99.6021 110.6004 110.7368 118.0353 118.0571 77.3178 103.2899 118.0365 115.3623 117.9739 109.9788 109.8266 112.7319 108.2396 107.6814 108.2545 54.239 116.4187 119.1478 116.4503 116.3974 118.3604 109.7358 110.0375 112.7433 108.1662 108.3701 107.6582 113.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 28 31 37 2 -1 221.5895 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 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 28 28 30 30 14 14 14 30 30 30 14 14 28 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 20 21 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 11 11 11 12 12 12 13 13 13 12 16 37 37 37 40 40 40 33 33 33 40 40 40 33 33 33 37 37 37 32 41 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 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 19 19 19 19 28 28 28 28 28 28 28 28 28 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 40 40 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 37 37 37 37 37 37 37 37 37 43 43 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 43 43 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 43 16 43 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 43 12 43 16 26 16 26 19 27 19 27 13 13 18 27 18 27 32 38 39 32 38 39 32 38 39 40 40 34 35 36 34 35 36 31 38 39 31 38 39 41 42 43 41 42 43 30 30 0.0747 -179.8735 -179.9586 0.0931 -179.4513 -0.1858 0.5814 179.8468 -0.0785 179.9581 179.8698 -0.0937 179.4529 0.1935 -0.5829 -179.8422 -0.3062 -177.0564 -179.6237 3.6261 0.3023 177.0534 179.6257 -3.6231 -34.3725 -149.0066 88.2319 148.8458 34.2117 -88.5497 6.3529 -174.5479 -176.8904 2.2089 -132.3638 -9.158 107.408 51.1609 174.3668 -69.0673 -1.2615 -99.7183 174.8109 76.354 -6.2082 174.6207 176.9021 -2.269 132.3295 9.1048 -107.3579 -51.0518 -174.2764 69.2608 1.2059 -175.0275 -0.0931 178.9691 -179.0733 -0.011 -1.2094 179.1829 177.6923 -1.9154 1.3335 -179.1681 -177.6563 1.8422 -178.712 0.6841 1.5573 -179.0465 -0.6313 81.9146 179.6295 -97.8247 -0.5498 -179.9393 179.0621 -0.3274 178.668 -0.7017 -1.5963 179.0341 0.7369 -179.5189 0.4722 179.835 -179.0315 0.3313 -150.5438 108.3656 -53.8116 -30.0027 -131.0934 66.7294 69.0416 -32.0491 165.7737 91.2029 -25.0431 -160.9805 -41.9618 78.8404 51.8211 170.8398 -68.358 -71.3799 33.3414 -179.5981 74.959 179.6803 -33.2592 -168.9584 -50.0496 70.1484 43.8218 162.7305 -77.0714 -128.9775 109.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0358535856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0465,1.355,-.1105;4.6275,.2808,-.7681;3.84,-.7716,-1.1989;2.4631,-.7089,-.968;2.6657,1.341,.0835;4.6393,2.1981,.2478;5.7047,.2657,-.9366;4.2661,-1.6379,-1.7164;1.748,-1.491,-1.276;2.0969,2.1445,.5902;1.9433,.3382,-.3596;-.6112,-.5139,-.9301;-.3933,1.6868,.1651;-1.8487,.182,-.958;-1.7161,1.4945,-.307;-1.5268,-2.2822,-2.0653;-2.9463,-.4147,-1.5647;-.9033,3.7807,.9245;-2.6445,2.5113,-.1412;-2.7707,-1.6707,-2.1388;-1.3727,-3.273,-2.5085;-3.92,.0874,-1.6064;-2.2165,3.6874,.4761;-.5528,4.7032,1.4079;-3.676,2.4124,-.4972;-3.5963,-2.182,-2.644;-2.8988,4.5284,.6199;.3723,.303,.014;-.0022,2.8028,.7895;-.4641,-1.735,-1.4633;.3597,.0276,.731;-.4485,-2.4277,2.3381;-1.8483,-2.2989,2.0475;-2.3358,-3.2933,2.101;-2.3227,-1.6502,2.8011;-2.0581,-1.8736,1.0467;.2387,-1.3452,2.9001;-.3552,-.5388,3.3547;1.321,-1.4295,3.0172;.2754,-3.3749,1.547;1.2964,-3.4915,1.9463;-.2139,-4.3656,1.5916;.3479,-3.0814,.4801; 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5.489972 7.808519 6.401687 3.828534 5.753995 3.388024 4.742993 2.158082 2.171034 7.441502 5.388803 1.091501 2.486295 2.516875 6.775833 8.534145 5.047143 0.000000 7.501746 8.581719 8.616458 7.586907 6.331260 7.701385 9.528266 9.575708 7.810077 5.483731 6.400023 5.753749 3.828477 4.742288 3.387438 7.441679 5.388596 2.158000 2.170871 6.775815 8.534292 5.047285 1.091546 2.486069 2.516976 7.476246 0.000000 3.832637 4.347130 3.832876 2.538079 2.537665 4.680968 5.438960 4.681366 2.628980 2.628114 1.588472 1.615340 1.615529 2.473055 2.473304 3.846363 3.793896 3.846486 3.794138 4.334183 4.728761 4.642787 4.334413 4.728997 4.642872 5.425043 5.425366 0.000000 4.355376 5.471545 5.583850 4.634431 3.098698 4.665634 6.452670 6.616246 5.091363 2.215129 3.316910 3.785956 1.336558 3.645276 2.407649 6.023544 4.945287 1.336466 2.812942 6.017658 7.044250 5.317750 2.407651 2.071002 3.906489 7.031121 3.379611 2.664237 0.000000 5.585085 5.473998 4.358610 3.101733 4.634835 6.617120 6.455379 4.669753 2.219812 5.090570 3.317825 1.336558 3.786016 2.408039 3.645671 1.336513 2.812837 6.023068 4.945203 2.407603 2.071131 3.906338 6.017344 7.043788 5.317385 3.379552 7.030801 2.663974 5.084485 0.000000 4.298729 4.805065 4.297186 3.067819 3.069887 5.099484 5.865358 5.097187 3.087572 3.091032 2.262959 2.347657 2.349703 3.215472 3.216940 4.320373 4.440272 4.324833 4.442589 4.889536 5.109389 5.280398 4.893385 5.114744 5.282169 5.948110 5.952470 1.227529 3.144596 3.140853 0.000000 8.072197 8.514549 7.785584 6.467463 6.800558 8.838407 9.566602 8.362236 5.986280 6.606998 5.919883 4.262488 4.779264 4.248967 4.566732 4.940773 4.595152 6.107458 5.225080 4.928115 5.591502 5.026103 5.971792 6.943733 5.489993 5.560164 6.719240 4.482025 5.587721 4.645629 3.776587 0.000000 7.546990 8.183214 7.618953 6.282951 6.197815 8.218600 9.260739 8.337468 5.975665 5.815950 5.485102 3.929149 3.784187 3.609444 3.517110 5.094695 4.152719 4.787282 3.973898 4.878954 5.953223 4.440049 4.597286 5.608808 4.310405 5.611231 5.306763 3.947252 4.446116 4.696853 3.436117 1.442708 0.000000 7.687050 8.294397 7.677278 6.305746 6.317209 8.390858 9.385508 8.374780 5.935453 5.956713 5.538219 3.592813 3.615752 2.931588 2.949721 4.574166 3.253010 4.626614 3.288894 4.105005 5.493850 3.399589 4.157459 5.551984 3.427677 4.777385 4.834727 3.950060 4.421578 4.381835 3.767270 2.092342 1.100639 0.000000 8.263253 9.007382 8.544494 7.236892 6.911865 8.840464 10.075353 9.309909 7.004335 6.396863 6.344387 4.958514 4.441880 4.520056 4.188389 6.159365 5.022244 4.962907 4.341087 5.842075 7.021493 5.135432 4.733680 5.641447 4.622275 6.509384 5.266431 4.836830 4.845908 5.785796 4.291357 2.089843 1.099847 1.782931 0.000000 6.519825 7.223213 6.765722 5.474874 5.176491 7.154723 8.292445 7.555050 5.318919 4.760746 4.568640 3.467695 2.943997 3.365308 3.054243 5.062957 4.250853 4.053656 3.695955 5.033458 5.967716 4.682985 4.150965 4.850805 4.297433 5.913759 4.985194 3.093442 3.524135 4.396428 2.514938 2.131430 1.107557 1.782858 1.788710 0.000000 8.635155 9.085484 8.419262 7.187892 7.432766 9.345132 10.094180 8.983132 6.769926 7.222431 6.653587 5.387334 5.727176 5.532814 5.734254 6.112359 5.962864 6.913951 6.369338 6.237435 6.661689 6.404719 6.937268 7.623312 6.706627 6.853876 7.649694 5.351713 6.361926 5.716157 4.413718 1.381479 2.421469 3.321638 2.599569 2.898060 0.000000 9.121181 9.699949 9.150670 7.929917 7.896747 9.739068 10.708608 9.788857 7.610625 7.549101 7.258192 6.117461 6.071258 6.119704 6.093476 7.019693 6.590079 6.913209 6.536277 7.027248 7.639522 6.908842 6.934625 7.511952 6.869677 7.640348 7.535180 5.933322 6.514933 6.601922 4.996893 2.109164 2.642289 3.606984 2.347649 3.138697 1.093090 0.000000 9.204410 9.519529 8.756879 7.571657 8.071382 9.965247 10.493735 9.209779 7.056146 7.976083 7.208549 5.915545 6.576213 6.190231 6.577408 6.324421 6.506799 7.921516 7.297632 6.563122 6.707058 7.005094 7.946693 8.654478 7.594527 7.092773 8.684411 6.002155 7.293171 6.013936 5.037432 2.108596 3.399111 4.181988 3.649796 3.875960 1.093120 1.877480 0.000000 7.679426 7.905523 6.994456 5.682603 6.485895 8.565725 8.937719 7.433537 5.017291 6.516640 5.402107 3.508239 4.758428 3.765948 4.512474 3.732258 3.981838 6.509750 5.431545 3.954346 4.253078 4.634767 6.381838 7.448555 5.676899 4.586146 7.239106 4.083234 5.809848 3.528431 3.514861 1.443406 2.439014 2.653754 3.370557 2.820785 2.421278 3.399569 2.640253 0.000000 8.487424 8.593311 7.597368 6.350404 7.365516 9.404689 9.585096 7.914980 5.590354 7.475664 6.237165 4.390242 5.830262 4.727295 5.580852 4.167402 4.766043 7.607266 6.491863 4.478821 4.432348 5.402511 7.468756 8.537147 6.669695 4.933453 8.306679 5.037073 6.887904 4.135994 4.415783 2.089545 3.367592 3.612426 4.157830 3.837024 2.608399 3.655318 2.357738 1.100147 0.000000 7.783665 7.996512 7.042723 5.691508 6.563278 8.693417 9.044233 7.468426 4.963689 6.598417 5.426698 3.106193 4.577233 3.090887 4.038528 3.006431 3.018084 6.335439 4.901732 2.962047 3.620277 3.632594 6.016777 7.347232 4.994029 3.543169 6.844288 4.051666 5.737769 3.102549 3.808877 2.093917 2.642807 2.378878 3.617379 3.106706 3.326052 4.186578 3.615820 1.100951 1.782600 0.000000 6.707800 6.877291 5.966135 4.689174 5.579427 7.616596 7.892659 6.408753 4.060647 5.715110 4.474260 2.941880 4.279765 3.586024 4.316954 3.489284 4.091424 6.226173 5.430963 4.036846 4.012125 4.920872 6.304621 7.144762 5.853056 4.832758 7.257908 3.311294 5.338873 2.930548 2.651963 2.131616 2.834471 3.147569 3.841703 2.775703 2.884483 3.866816 3.114784 1.106835 1.789671 1.782261 0.000000 C18H20BN4(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 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.4927,.3362,.9592;4.9726,-.9375,.6636;4.0723,-1.9212,.261;2.7246,-1.6062,.1672;3.1334,.5894,.8462;5.1606,1.137,1.2774;6.038,-1.1617,.747;4.403,-2.9315,.0189;1.9555,-2.3197,-.1498;2.6785,1.5653,1.0517;2.2797,-.3713,.4542;-.092,-.8717,-.7349;.3411,1.4483,-.0139;-.9248,.0316,-1.4389;-.6652,1.4169,-1.0093;-.9343,-2.641,-1.9236;-1.8094,-.453,-2.3955;.2603,3.7375,.0543;-1.2362,2.6061,-1.4472;-1.8145,-1.8282,-2.6366;-.9099,-3.7194,-2.1151;-2.4771,.2125,-2.9496;-.7603,3.7959,-.8934;.6609,4.6628,.4831;-2.0251,2.6196,-2.2044;-2.4859,-2.2679,-3.3764;-1.1672,4.7616,-1.1989;.7218,-.0651,.4038;.7988,2.5964,.4948;-.0948,-2.1838,-.9896;.2832,-.3317,1.5188;-3.4518,-.7533,1.8856;-3.0357,.5549,1.4418;-3.1643,.6409,.3521;-3.6541,1.3263,1.9235;-1.9736,.7674,1.673;-3.7443,-.922,3.2251;-4.1853,-.064,3.739;-4.0502,-1.9253,3.5332;-2.8618,-1.8634,1.1764;-3.381,-2.795,1.4464;-2.9653,-1.7152,.0904;-1.7843,-1.988,1.3969; 0.3064062 0.2005287 0.1717118 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= 445 445 445 445 445 MxSgAt= 43 MxSgA2= 43. 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= 444 444 444 444 444 MxSgAt= 43 MxSgA2= 43. 1 0.7543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 B N N H N C H H H C H H C H H 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 11 14 14 1 14 13 1 1 1 13 1 1 13 1 1 1 -0.00016 0.00025 -0.00018 0.00045 0.00020 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00063 -0.00028 -0.00073 0.00046 0.00016 -0.00010 0.00005 -0.00012 -0.00011 0.00034 0.00000 0.00000 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.01182 0.00029 0.00254 0.00278 0.08994 -0.00769 0.00133 0.00119 0.00592 0.15058 -0.01166 -0.01130 -0.00533 0.00138 0.00093 0.00580 -0.17733 0.27892 -0.20791 0.50269 0.22410 0.02182 -0.09022 0.02925 0.01546 -0.05785 -0.20492 -0.31889 -0.81641 0.51632 0.17840 -0.11386 0.05363 -0.13980 -0.12763 0.38730 0.00392 0.02160 0.14572 0.01948 0.01368 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42 43 0.000685 -0.000129 0.000702 -0.000606 -0.000478 0.000362 0.000545 0.000327 -0.000984 -0.000692 -0.001627 -0.002767 -0.001923 -0.000358 -0.000735 -0.000671 0.000007 -0.000552 -0.000079 -0.000847 -0.000661 0.000195 -0.000650 -0.000528 0.000051 -0.000003 -0.000182 -0.008659 -0.001596 0.000076 -0.010943 -0.311446 0.018799 0.007872 0.013253 0.005473 -0.433411 -0.022483 0.060503 -0.003721 0.000280 -0.006233 -0.004554 -0.000159 -0.000739 -0.000744 -0.001852 -0.000020 -0.000020 -0.000434 -0.000636 -0.001520 0.001292 -0.000974 -0.002579 0.001344 -0.000815 0.000314 -0.001023 -0.000703 0.001399 0.000548 -0.000971 -0.000623 -0.000456 0.000512 0.001040 0.000142 -0.000563 0.000507 -0.003121 0.001825 -0.002912 -0.001971 0.013903 -0.007007 -0.003260 -0.006376 -0.005030 -0.088471 0.018436 -0.044439 0.009144 0.004328 0.008465 -0.000691 -0.000526 0.000868 0.000041 0.002458 0.000497 -0.000342 -0.000111 0.000309 0.002504 -0.000600 0.002600 0.005347 0.000580 0.001173 0.000422 0.001694 0.000696 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0.0018 -0.164 -0.078 0.241 -0.058 -0.028 0.086 -0.055 -0.026 0.08 3 C 13 0.13 0.9504 0.2827 0.9106 -0.2272 0.3451 -0.3922 -0.2126 0.895 -0.0021 -0.0013 0.0035 -0.288 -0.179 0.467 -0.103 -0.064 0.167 -0.096 -0.06 0.156 4 C 13 -0.3498 0.791 0.5019 0.8234 0.0041 0.5675 -0.4469 -0.6117 0.6527 -0.0021 -0.0013 0.0034 -0.276 -0.179 0.455 -0.099 -0.064 0.162 -0.092 -0.06 0.152 5 C 13 0.3167 0.1978 0.9277 -0.5982 0.8007 0.0335 0.7361 0.5655 -0.3719 -6.0E-4 -6.0E-4 0.0012 -0.311 -0.304 0.614 -0.111 -0.108 0.219 -0.104 -0.101 0.205 6 H 1 0.0446 0.8732 0.4854 0.5439 -0.4287 0.7213 0.8379 0.2318 -0.4941 -5.0E-4 -4.0E-4 0.001 -0.286 -0.222 0.508 -0.102 -0.079 0.181 -0.095 -0.074 0.17 7 H 1 -0.4415 0.7685 -0.4631 0.5482 0.6396 0.5389 0.7103 -0.016 -0.7037 -7.0E-4 -6.0E-4 0.0013 -0.349 -0.326 0.675 -0.125 -0.116 0.241 -0.116 -0.109 0.225 8 H 1 0.8563 -0.361 0.3693 0.3187 0.9321 0.1723 -0.4064 -0.0299 0.9132 -0.0019 -0.0015 0.0034 -1.012 -0.784 1.795 -0.361 -0.28 0.641 -0.337 -0.261 0.599 9 H 1 0.8967 -0.4233 0.129 0.0833 0.4477 0.8903 0.4347 0.7876 -0.4367 -0.0016 -0.0014 0.003 -0.828 -0.771 1.6 -0.296 -0.275 0.571 -0.276 -0.257 0.534 10 H 1 -0.3503 0.8674 0.3534 0.8781 0.1729 0.4462 -0.326 -0.4666 0.8222 -0.0027 -0.0024 0.005 -0.102 -0.092 0.194 -0.037 -0.033 0.069 -0.034 -0.031 0.065 11 N 14 -0.4225 0.8696 0.2553 0.9011 0.3729 0.2211 -0.097 -0.3235 0.9412 -0.0038 -0.0026 0.0065 -0.512 -0.355 0.867 -0.183 -0.127 0.309 -0.171 -0.118 0.289 12 C 13 0.802 0.4291 0.4156 -0.5935 0.493 0.6362 -0.0681 0.7569 -0.65 -0.0022 -0.0015 0.0037 -0.297 -0.196 0.494 -0.106 -0.07 0.176 -0.099 -0.065 0.165 13 C 13 -0.2049 0.8182 0.5371 0.8528 0.4185 -0.3123 0.4803 -0.3941 0.7836 -0.0015 -0.0013 0.0028 -0.206 -0.175 0.381 -0.073 -0.062 0.136 -0.069 -0.058 0.127 14 C 13 0.3239 0.7496 0.5773 0.8775 -0.0099 -0.4794 -0.3536 0.6619 -0.661 -0.0017 -0.0012 0.0029 -0.226 -0.16 0.386 -0.081 -0.057 0.138 -0.075 -0.053 0.129 15 C 13 -0.4956 0.8666 0.0574 0.8017 0.4819 -0.3536 0.3342 0.1292 0.9336 -0.0011 -0.001 0.0021 -0.148 -0.132 0.28 -0.053 -0.047 0.1 -0.049 -0.044 0.094 16 C 13 0.7963 0.2276 -0.5605 -0.0403 0.9444 0.3263 0.6036 -0.2373 0.7611 -0.0011 -8.0E-4 0.002 -0.15 -0.114 0.263 -0.053 -0.041 0.094 -0.05 -0.038 0.088 17 C 13 -0.4406 0.0721 0.8948 0.8615 0.314 0.399 -0.2522 0.9467 -0.2005 -0.001 -6.0E-4 0.0016 -0.137 -0.083 0.219 -0.049 -0.03 0.078 -0.046 -0.028 0.073 18 C 13 -0.6291 -0.0449 0.776 0.5441 0.6876 0.4808 -0.5552 0.7247 -0.4082 -0.001 -6.0E-4 0.0016 -0.132 -0.083 0.215 -0.047 -0.029 0.077 -0.044 -0.028 0.072 19 C 13 -0.6525 0.6599 0.3726 0.6967 0.7158 -0.0475 0.298 -0.2286 0.9268 -0.0015 -9.0E-4 0.0024 -0.203 -0.115 0.317 -0.072 -0.041 0.113 -0.068 -0.038 0.106 20 C 13 0.88 0.3283 -0.3434 -0.3996 0.9024 -0.1614 0.2569 0.2793 0.9252 -8.0E-4 -8.0E-4 0.0016 -0.44 -0.434 0.874 -0.157 -0.155 0.312 -0.147 -0.145 0.292 21 H 1 -0.6854 0.1308 0.7163 0.3036 0.9455 0.1179 0.6618 -0.2983 0.6877 -7.0E-4 -6.0E-4 0.0013 -0.352 -0.334 0.686 -0.126 -0.119 0.245 -0.117 -0.111 0.229 22 H 1 0.7767 0.508 0.3724 -0.5854 0.3638 0.7245 -0.2325 0.7808 -0.58 -0.001 -3.0E-4 0.0013 -0.136 -0.044 0.18 -0.048 -0.016 0.064 -0.045 -0.015 0.06 23 C 13 0.067 0.1852 0.9804 0.9894 0.1146 -0.0893 -0.1289 0.976 -0.1756 -6.0E-4 -6.0E-4 0.0011 -0.301 -0.296 0.597 -0.107 -0.106 0.213 -0.1 -0.099 0.199 24 H 1 -0.6758 -0.1025 0.73 0.4222 0.7579 0.4973 -0.6042 0.6442 -0.4689 -6.0E-4 -6.0E-4 0.0011 -0.305 -0.296 0.601 -0.109 -0.106 0.214 -0.102 -0.099 0.2 25 H 1 -0.6198 0.6939 0.3664 0.5297 0.7145 -0.4571 0.579 0.0892 0.8104 -6.0E-4 -5.0E-4 0.0012 -0.339 -0.278 0.617 -0.121 -0.099 0.22 -0.113 -0.093 0.206 26 H 1 0.7547 0.5136 0.4082 -0.481 0.01 0.8767 -0.4462 0.858 -0.2546 -5.0E-4 -4.0E-4 9.0E-4 -0.244 -0.211 0.455 -0.087 -0.075 0.162 -0.081 -0.07 0.152 27 H 1 0.8827 -0.4365 -0.1742 0.4674 0.7765 0.4225 -0.0491 -0.4544 0.8895 -0.0089 -0.0082 0.0171 -1.517 -1.408 2.925 -0.541 -0.503 1.044 -0.506 -0.47 0.976 28 B 11 0.7775 0.2577 0.5737 -0.6197 0.4695 0.629 0.1072 0.8445 -0.5247 -0.0021 -0.001 0.0031 -0.08 -0.038 0.118 -0.029 -0.013 0.042 -0.027 -0.013 0.039 29 N 14 -0.0538 0.9792 -0.1959 0.9588 0.1055 0.2639 -0.2791 0.1736 0.9444 -0.0031 -2.0E-4 0.0033 -0.121 -0.007 0.128 -0.043 -0.003 0.046 -0.04 -0.002 0.043 30 N 14 0.8079 -0.514 -0.2881 0.5887 0.6825 0.4332 -0.0261 -0.5196 0.854 -0.0113 -0.0104 0.0217 -6.012 -5.545 11.557 -2.145 -1.979 4.124 -2.005 -1.85 3.855 31 H 1 0.8226 -0.507 -0.2573 0.5573 0.629 0.5421 -0.113 -0.5893 0.8 -0.3255 -0.3201 0.6456 -12.555 -12.346 24.901 -4.48 -4.405 8.885 -4.188 -4.118 8.306 32 N 14 -0.1668 -0.2609 0.9509 -0.1274 0.962 0.2416 0.9777 0.0808 0.1937 -0.0134 -0.0067 0.0202 -1.804 -0.903 2.707 -0.644 -0.322 0.966 -0.602 -0.301 0.903 33 C 13 -0.447 0.8659 0.2246 -0.0713 -0.2848 0.9559 0.8917 0.4113 0.1891 -0.0064 -0.0051 0.0115 -3.412 -2.745 6.158 -1.218 -0.98 2.197 -1.138 -0.916 2.054 34 H 1 0.0481 0.2231 0.9736 0.0656 0.9719 -0.2259 0.9967 -0.0747 -0.0321 -0.0069 -0.0065 0.0134 -3.693 -3.449 7.142 -1.318 -1.231 2.548 -1.232 -1.15 2.382 35 H 1 -0.5429 -0.2453 0.8032 -0.1509 0.9693 0.194 0.8261 0.0159 0.5632 -0.0056 -0.005 0.0106 -2.994 -2.666 5.661 -1.068 -0.951 2.02 -0.999 -0.889 1.888 36 H 1 0.5189 0.7026 0.4869 0.8494 -0.4877 -0.2014 -0.096 -0.5181 0.8499 -0.4527 -0.4432 0.8959 -60.742 -59.474 120.216 -21.674 -21.222 42.896 -20.261 -19.838 40.1 37 C 13 0.8309 0.4299 0.3532 -0.051 -0.5733 0.8178 -0.5541 0.6975 0.4544 -0.0601 -0.0019 0.062 -32.087 -0.999 33.087 -11.45 -0.357 11.806 -10.703 -0.333 11.037 38 H 1 0.0304 0.8565 0.5152 -0.1583 -0.5048 0.8486 0.9869 -0.1073 0.1203 -0.0612 -0.001 0.0622 -32.654 -0.534 33.188 -11.652 -0.191 11.842 -10.892 -0.178 11.07 39 H 1 0.2304 -0.4487 0.8634 0.9002 0.4353 -0.0141 -0.3695 0.7805 0.5042 -0.0148 -0.0074 0.0222 -1.992 -0.988 2.98 -0.711 -0.352 1.063 -0.665 -0.329 0.994 40 C 13 0.4819 -0.0183 0.876 0.6507 0.6771 -0.3438 -0.5868 0.7357 0.3382 -0.007 -0.0064 0.0134 -3.744 -3.427 7.171 -1.336 -1.223 2.559 -1.249 -1.143 2.392 41 H 1 0.988 0.1221 -0.0941 0.1367 -0.4112 0.9012 -0.0714 0.9033 0.423 -0.0063 -0.0052 0.0116 -3.385 -2.79 6.175 -1.208 -0.995 2.203 -1.129 -0.931 2.06 42 H 1 1.13503484e+00 -1.43131539e-02 -8.27122690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 7 7 1 7 6 1 1 1 6 1 1 6 1 1 1 -0.007727451 0.004389048 0.003004237 0.010226053 0.002286158 0.000480625 -0.011521738 -0.008810385 -0.003653483 0.016947625 -0.020637024 -0.014574426 0.018978815 0.027324128 0.010435566 -0.000540742 -0.000707384 -0.000058301 0.001491873 -0.000336938 -0.000407411 -0.001352599 0.002762778 0.001918507 0.003960514 0.003419253 0.000574217 0.004924089 -0.003552329 -0.003137601 -0.045367299 -0.004423624 0.002686482 -0.003203155 -0.004085825 0.002666061 -0.001765635 0.002999653 -0.003983754 0.002476286 -0.001845619 -0.003582629 0.001383015 0.003583862 -0.001271928 0.005664099 -0.002336221 -0.000363438 -0.003380984 0.005602454 0.000703782 0.003286133 0.003007062 -0.000062861 -0.003830670 0.000644789 -0.001514412 -0.005555680 -0.003858961 -0.002721896 -0.000570191 0.000441643 0.000053068 0.001362371 -0.001096173 0.000297390 -0.003213164 0.001868815 0.001870290 -0.001060766 -0.001977746 -0.000257253 0.001018521 0.000117693 0.000707530 0.001206408 0.001123685 0.001321023 0.000085379 -0.000594961 -0.000128964 0.029375520 0.248574641 -0.625302033 -0.001113220 -0.001314675 -0.003336802 -0.001127049 0.005179750 -0.000639293 -0.011382003 -0.257174687 0.636310729 0.007479876 0.015052654 0.010290347 -0.004650253 -0.002276175 0.002302677 0.001191855 0.003403148 -0.000456323 0.000123561 -0.000933708 -0.001340054 0.001021930 0.000568756 -0.000453077 -0.011545099 -0.007683165 -0.003423934 0.005825706 -0.005706855 -0.002497590 -0.002585566 0.000810628 0.000818591 0.004655191 -0.005763067 -0.003212259 -0.001385157 -0.000037837 -0.000472483 0.000475030 0.001498368 -0.000071368 -0.000281430 0.000494390 0.000482451 0.636310729 0.084939280 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7543 0.7543 0.7543 0.7543 0.7542 0.7542 0.7541 0.7540 0.7540 0.7540 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7539 0.7537 0.7539 0.7539 0.7539 0.7539 0.7539 0.7538 0.7538 0.7539 0.7538 0.7537 0.7537 0.7535 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 0.7536 open 1 1 1 -940.795111941688 -940.795152865512 -0.000040923825 -940.795155940176 -0.000003074664 -940.795156100717 -0.000000160541 -940.795156121384 -0.000000020667 -940.795156126118 -0.000000004734 -940.795156126946 -0.000000000828 -940.795156127042 -0.000000000095 -940.795156127036 0.000000000006 -940.795156127 9 0.7536 9.304292754333e+02 -5.818648727772e+03 2.127850449539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456832 LenY= 1572258362 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. 0.7536 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 B N N H N C H H H C H H C H H 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 11 14 14 1 14 13 1 1 1 13 1 1 13 1 1 1 -0.00003 0.00005 -0.00003 0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00002 0.00001 -0.00005 0.00006 0.00005 0.00011 -0.00002 -0.00002 -0.00005 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00079 0.00006 0.00021 0.00015 0.08721 -0.00266 0.00061 0.00158 0.00562 0.19464 -0.00666 -0.00668 -0.00278 0.00172 0.00049 0.00562 -0.03450 0.05083 -0.03608 0.04923 0.04808 0.00735 -0.01605 0.00822 -0.01277 -0.01282 0.01311 -0.01696 0.01097 -0.05075 0.06646 0.05123 0.12790 -0.02169 -0.02150 -0.05846 -0.01841 -0.03352 0.01828 0.00430 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0.60136 0.61079 0.62056 0.62659 0.63663 0.64106 0.64621 0.65156 0.65622 0.66813 0.67422 0.68503 0.69038 0.69443 0.70189 0.70562 0.71194 0.71566 0.72078 0.72726 0.73312 0.73517 0.73755 0.75536 0.75592 0.75977 0.76396 0.76670 0.76760 0.77287 0.78152 0.78756 0.79035 0.79124 0.79912 0.80699 0.80961 0.81682 0.81956 0.82930 0.83668 0.84335 0.85166 0.85430 0.86067 0.86555 0.86717 0.87194 0.87902 0.88195 0.90299 0.90802 0.92008 0.92464 0.93175 0.94598 0.95804 0.96919 0.96987 1.00294 1.00838 1.02667 1.03069 1.04309 1.04926 1.05470 1.08133 1.09190 1.10922 1.11519 1.12804 1.14419 1.14830 1.16415 1.18955 1.19424 1.20437 1.22094 1.23145 1.24729 1.25122 1.27103 1.29504 1.29651 1.30104 1.30956 1.32062 1.32806 1.33054 1.33928 1.34453 1.34973 1.35080 1.35481 1.36207 1.37058 1.37346 1.38436 1.39159 1.40655 1.41164 1.42084 1.42241 1.47518 1.48338 1.49354 1.53147 1.55653 1.58299 1.58384 1.58742 1.59816 1.62123 1.62946 1.63956 1.65071 1.67209 1.67439 1.69417 1.71456 1.71705 1.72666 1.75471 1.76373 1.77310 1.77468 1.78386 1.79266 1.79502 1.80431 1.80573 1.81578 1.82086 1.82393 1.82482 1.83236 1.83673 1.84292 1.85174 1.85997 1.86633 1.86855 1.87805 1.88450 1.88750 1.91621 1.92135 1.92435 1.94004 1.94562 1.94995 1.96322 1.97759 1.98462 1.98893 1.99532 2.00479 2.01055 2.02588 2.03090 2.03357 2.04435 2.04562 2.05196 2.06621 2.07088 2.07407 2.07623 2.08768 2.10801 2.11517 2.11924 2.12610 2.13259 2.14380 2.15435 2.16149 2.18515 2.18570 2.20839 2.22791 2.24073 2.24885 2.25885 2.26824 2.27856 2.28584 2.29322 2.31069 2.32062 2.33312 2.34713 2.36041 2.37094 2.37578 2.39550 2.39962 2.40522 2.41642 2.42434 2.43450 2.45704 2.47259 2.47595 2.48309 2.48974 2.50618 2.51065 2.52918 2.54699 2.55452 2.55774 2.56483 2.59396 2.62782 2.65265 2.65679 2.66890 2.67687 2.67780 2.73039 2.73453 2.74155 2.75082 2.75327 2.75893 2.77228 2.77361 2.78023 2.78373 2.80545 2.80916 2.81891 2.84050 2.85754 2.85807 2.92649 2.92937 2.93260 2.94476 2.95969 2.97383 2.99326 3.01645 3.02496 3.03519 3.04753 3.06136 3.07734 3.08383 3.11727 3.14970 3.18056 3.18492 3.18996 3.19426 3.19958 3.21939 3.27086 3.32727 3.37635 3.38715 3.44926 3.50188 3.64134 3.73346 3.76158 2-A. 2.02258899e+00 -5.19709511e-02 -1.05251496e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1409 -0.1321 -2.6752 5.7968 -109.1111 -125.9763 -141.1735 -8.3092 14.4474 1.4825 16.3092 -0.5560 -15.7532 -8.3092 14.4474 1.4825 181.4505 8.0858 -33.0013 0.5001 -18.0474 -2.7395 -5.9702 2.0815 -11.5071 -1.3119 -4644.8182 -2695.6957 -1957.2263 -155.4618 232.8044 -39.9585 8.8335 94.7657 45.3514 -1245.8062 -1200.6524 -781.5449 37.1860 29.5327 -1.7198 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -940.7951561 0.753622 0. 0.750009 7.118E-9 3.49E-6 16.3432911,-4.1643935,-12.1788975,3.1680611,-6.3052645,5.5462907 C01 [X(C18H20B1N4)] 1.1163123 0.9238918 -1.7611433 -0.000006971 0.000000844 0.000004724 -0.000000259 -0.000011322 -0.000005667 0.000007799 0.000003529 -0.000003723 -0.000012749 0.000008363 0.000010525 0.000006438 0.000007068 0.000001424 0.000002632 -0.000002381 -0.000001149 0.000000025 -0.000000969 -0.000000937 -0.000001734 -0.000002033 -0.000001111 0.000000424 -0.000001255 -0.000001431 0.000000866 -0.000001524 -0.000000173 0.000007392 -0.000016083 -0.000011483 -0.000001387 0.000003255 0.000000665 0.000005550 0.000004569 0.000004580 0.000000772 0.000002332 -0.000000944 -0.000002697 -0.000000362 -0.000001100 -0.000001223 0.000002021 -0.000000288 -0.000000986 -0.000000805 -0.000000328 -0.000001152 -0.000000437 0.000003900 0.000001907 -0.000001412 0.000000479 -0.000002872 0.000003540 0.000001100 -0.000002670 0.000000509 -0.000000513 -0.000000577 0.000001982 0.000001181 0.000003851 0.000003224 0.000001457 0.000002871 0.000000234 0.000000358 0.000000614 0.000001773 0.000001457 -0.000001547 0.000001529 0.000000066 0.000002045 0.000001324 0.000001168 -0.000004895 -0.000003065 0.000001068 0.000001263 -0.000002842 -0.000002602 0.000000437 -0.000002271 0.000000441 0.000001036 0.000001272 -0.000004250 0.000000100 0.000001145 -0.000000509 -0.000000930 0.000003047 -0.000000348 0.000000640 -0.000000282 0.000000904 0.000000072 0.000000185 0.000000727 0.000000278 -0.000000679 0.000002249 -0.000000872 0.000000002 -0.000000213 0.000000000 -0.000001325 0.000000907 -0.000000181 -0.000000312 -0.000001138 -0.000001177 0.000001111 -0.000000702 -0.000000448 -0.000000149 -0.000000266 -0.000001789 -0.000000399 0.000000791 0.000000105 -0.000002953 -0.000001295 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0621,2.064,-.9794;4.7097,1.1541,-1.8116;4.1008,-.0706,-2.0758;2.8691,-.3505,-1.5023;2.8313,1.7257,-.4359;4.5007,3.0344,-.7456;5.6801,1.3966,-2.2496;4.5705,-.8128,-2.7216;2.3217,-1.2855,-1.667;2.2546,2.388,.2199;2.2579,.5404,-.7035;-.0828,-.7926,-.8879;-.12,1.4013,.2413;-1.395,-.2604,-.8782;-1.4169,1.0501,-.2051;-.7855,-2.6161,-2.0854;-2.4288,-.9715,-1.4766;-.8871,3.4178,1.014;-2.4775,1.9225,.0095;-2.1113,-2.1845,-2.0905;-.5149,-3.5551,-2.5807;-3.4569,-.5987,-1.4773;-2.2005,3.1362,.6412;-.6482,4.3748,1.491;-3.4948,1.679,-.3092;-2.8797,-2.7873,-2.5779;-2.991,3.8635,.835;.8817,.1586,-.008;.1331,2.5745,.8295;.2095,-1.9465,-1.4957;1.1726,-.3849,1.0535;-1.5112,-2.3903,2.7966;-1.8193,-.9906,2.6311;-2.4955,-.8532,1.7735;-2.3237,-.6107,3.5315;-.9181,-.3724,2.4513;-1.022,-2.8073,4.0194;-1.3955,-2.2775,4.8995;-.7913,-3.8717,4.1131;-1.0346,-3.0628,1.6117;-1.0173,-4.1494,1.7828;-1.7088,-2.8592,.7654;-.0179,-2.74,1.3162; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 123 C1[X(C18H20BN4)] 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 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0621,2.064,-.9794;4.7097,1.1541,-1.8116;4.1008,-.0706,-2.0758;2.8691,-.3505,-1.5023;2.8313,1.7257,-.4359;4.5007,3.0344,-.7456;5.6801,1.3966,-2.2496;4.5705,-.8128,-2.7216;2.3217,-1.2855,-1.667;2.2546,2.388,.2199;2.2579,.5404,-.7035;-.0828,-.7926,-.8879;-.12,1.4013,.2413;-1.395,-.2604,-.8782;-1.4169,1.0501,-.2051;-.7855,-2.6161,-2.0854;-2.4288,-.9715,-1.4766;-.8871,3.4178,1.014;-2.4775,1.9225,.0095;-2.1113,-2.1845,-2.0905;-.5149,-3.5551,-2.5807;-3.4569,-.5987,-1.4773;-2.2005,3.1362,.6412;-.6482,4.3748,1.491;-3.4948,1.679,-.3092;-2.8797,-2.7873,-2.5779;-2.991,3.8636,.835;.8817,.1586,-.008;.1331,2.5745,.8295;.2095,-1.9465,-1.4957;1.1726,-.3849,1.0535;-1.5112,-2.3903,2.7966;-1.8193,-.9906,2.6311;-2.4955,-.8532,1.7735;-2.3237,-.6107,3.5315;-.9181,-.3724,2.4513;-1.022,-2.8073,4.0194;-1.3955,-2.2775,4.8995;-.7913,-3.8717,4.1131;-1.0346,-3.0628,1.6117;-1.0173,-4.1494,1.7828;-1.7088,-2.8592,.7654;-.0179,-2.74,1.3162; 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 43 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 11 14 14 1 14 12 1 1 1 12 1 1 12 1 1 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 11.0093053 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 3 2 2 1 2 0 1 1 1 0 1 1 0 1 1 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 2.7500000 4.5500000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_TMA_p.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 R46 R47 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 30 31 32 32 32 33 33 33 37 37 40 40 40 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 43 37 33 37 40 34 35 36 38 39 41 42 43 1.3928 1.3873 1.0903 1.3929 1.092 1.3872 1.0903 1.0959 1.3436 1.0961 1.3436 1.5885 1.416 1.6153 1.3366 1.4158 1.6155 1.3366 1.4735 1.3902 1.3899 1.3942 1.0956 1.3365 1.3961 1.0935 1.394 1.0956 1.3365 1.396 1.0936 1.0915 1.0915 1.2275 2.9305 4.4137 1.4427 1.3815 1.4434 1.1006 1.0998 1.1076 1.0931 1.0931 1.1001 1.101 1.1068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 12 16 33 33 37 32 32 32 34 34 35 31 31 31 32 32 38 32 32 32 41 41 42 30 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 29 30 30 30 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 43 5 6 6 3 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 28 28 31 31 37 37 2 2 -1 -2 221.5895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 210.9404 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 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 28 28 30 30 14 14 14 30 30 30 14 14 28 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 20 21 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 11 11 11 12 12 12 13 13 13 12 16 37 37 37 40 40 40 33 33 33 40 40 40 33 33 33 37 37 37 32 41 42 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 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 19 19 19 19 28 28 28 28 28 28 28 28 28 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 40 40 40 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 37 37 37 37 37 37 37 37 37 43 43 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 43 43 43 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 43 16 43 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 43 12 43 16 26 16 26 19 27 19 27 13 13 18 27 18 27 32 38 39 32 38 39 32 38 39 40 40 34 35 36 34 35 36 31 38 39 31 38 39 41 42 43 41 42 43 30 30 30 0.0747 -179.8735 -179.9586 0.0931 -179.4513 -0.1858 0.5814 179.8468 -0.0785 179.9581 179.8698 -0.0937 179.4529 0.1935 -0.5829 -179.8422 -0.3062 -177.0564 -179.6237 3.6261 0.3023 177.0534 179.6257 -3.6231 -34.3725 -149.0066 88.2319 148.8458 34.2117 -88.5497 6.3529 -174.5479 -176.8904 2.2089 -132.3638 -9.158 107.408 51.1609 174.3668 -69.0673 -1.2615 -99.7183 174.8109 76.354 -6.2082 174.6207 176.9021 -2.269 132.3295 9.1048 -107.3579 -51.0518 -174.2764 69.2608 1.2059 -175.0275 -0.0931 178.9691 -179.0733 -0.011 -1.2094 179.1829 177.6923 -1.9154 1.3335 -179.1681 -177.6563 1.8422 -178.712 0.6841 1.5573 -179.0465 -0.6313 81.9146 179.6295 -97.8247 -0.5498 -179.9393 179.0621 -0.3274 178.668 -0.7017 -1.5963 179.0341 0.7369 -179.5189 0.4722 179.835 -179.0315 0.3313 -150.5438 108.3656 -53.8116 -30.0027 -131.0934 66.7294 69.0416 -32.0491 165.7737 91.2029 -25.0431 -160.9805 -41.9618 78.8404 51.8211 170.8398 -68.358 -71.3799 33.3414 -179.5981 74.959 179.6803 -33.2592 -168.9584 -50.0496 70.1484 43.8218 162.7305 -77.0714 -128.9775 109.3529 -7.4211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00066 0.00088 0.00210 0.00232 0.00399 0.00448 0.00521 0.00560 0.00583 0.00660 0.00837 0.01034 0.01156 0.01227 0.01338 0.01613 0.01746 0.01754 0.01789 0.01861 0.01912 0.02112 0.02327 0.02419 0.02441 0.02524 0.02551 0.02622 0.02733 0.02841 0.02889 0.02930 0.03039 0.03108 0.03188 0.03370 0.03621 0.03843 0.03918 0.04475 0.05128 0.06005 0.06126 0.06180 0.06559 0.06758 0.08310 0.09226 0.09710 0.10680 0.10814 0.10961 0.11072 0.11494 0.11729 0.11937 0.12086 0.13069 0.13073 0.13098 0.13157 0.13207 0.14265 0.14489 0.15853 0.16919 0.17333 0.17863 0.18201 0.18424 0.19295 0.19530 0.19580 0.19958 0.20620 0.20726 0.20853 0.20968 0.22036 0.22701 0.24534 0.25771 0.27253 0.27911 0.29726 0.31351 0.31682 0.32420 0.34079 0.34315 0.34389 0.34571 0.35192 0.35318 0.35456 0.35487 0.36025 0.36102 0.36142 0.36408 0.36451 0.36632 0.36638 0.36859 0.37019 0.37095 0.37870 0.39527 0.40923 0.43850 0.44026 0.45449 0.46057 0.46889 0.47216 0.47419 0.51073 0.51905 0.52577 0.53171 0.56352 0.56878 0.56975 Angle between quadratic step and forces= 77.39 degrees. 1 2 0.00017077 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.63209 2.62166 2.06029 2.63229 2.06351 2.62142 2.06028 2.07103 2.53909 2.07141 2.53905 3.00178 2.67590 3.05255 2.52573 2.67549 3.05291 2.52573 2.78443 2.62708 2.62655 2.63469 2.07032 2.52564 2.63833 2.06649 2.63430 2.07046 2.52555 2.63798 2.06657 2.06264 2.06272 2.31969 5.53793 8.34072 2.72632 2.61062 2.72764 2.07991 2.07841 2.09298 2.06564 2.06570 2.07898 2.08050 2.09162 2.07968 2.12062 2.08288 2.07653 2.10335 2.10330 2.07956 2.12059 2.08304 2.15731 2.11292 2.01288 2.15771 2.11274 2.01267 2.10492 2.08871 2.08817 1.90522 2.12971 2.24661 1.90552 2.12940 2.24675 1.92967 2.08744 2.26594 1.92945 2.08811 2.26552 2.09271 2.15854 2.03192 2.05390 2.12355 2.10572 2.09252 2.15896 2.03169 2.05350 2.12362 2.10603 2.07560 2.09452 2.11302 2.07555 2.09462 2.11296 2.00456 2.00409 1.85432 1.73838 1.93034 1.93272 2.06010 2.06048 1.34945 1.80275 2.06013 2.01345 2.05903 1.91949 1.91684 1.96754 1.88914 1.87940 1.88940 0.94665 2.03189 2.07952 2.03244 2.03152 2.06578 1.91525 1.92052 1.96774 1.88786 1.89142 1.87899 1.98934 3.86747 3.68160 0.00130 -3.13938 -3.14087 0.00163 -3.13202 -0.00324 0.01015 3.13892 -0.00137 3.14086 3.13932 -0.00163 3.13204 0.00338 -0.01017 -3.13884 -0.00534 -3.09022 -3.13503 0.06329 0.00528 3.09017 3.13506 -0.06324 -0.59991 -2.60066 1.53994 2.59785 0.59711 -1.54548 0.11088 -3.04644 -3.08732 0.03855 -2.31018 -0.15984 1.87462 0.89293 3.04327 -1.20545 -0.02202 -1.74041 3.05103 1.33263 -0.10835 3.04771 3.08752 -0.03960 2.30958 0.15891 -1.87375 -0.89102 -3.04170 1.20883 0.02105 -3.05481 -0.00163 3.12360 -3.12542 -0.00019 -0.02111 3.12733 3.10132 -0.03343 0.02327 -3.12707 -3.10069 0.03215 -3.11911 0.01194 0.02718 -3.12495 -0.01102 1.42968 3.13513 -1.70736 -0.00960 -3.14053 3.12522 -0.00571 3.11834 -0.01225 -0.02786 3.12473 0.01286 -3.13320 0.00824 3.13871 -3.12469 0.00578 -2.62748 1.89134 -0.93919 -0.52365 -2.28801 1.16465 1.20500 -0.55936 2.89330 1.59179 -0.43709 -2.80964 -0.73237 1.37602 0.90445 2.98172 -1.19307 -1.24581 0.58192 -3.13458 1.30828 3.13601 -0.58048 -2.94888 -0.87353 1.22432 0.76483 2.84018 -1.34515 -2.25108 1.90857 -0.12952 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00004 -0.00000 0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00024 0.00074 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00015 -0.00011 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00013 0.00009 0.00019 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00000 0.00001 0.00005 0.00006 0.00006 0.00004 0.00004 0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00003 0.00006 0.00005 0.00004 0.00006 0.00001 -0.00004 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00006 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00000 0.00006 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 0.00030 0.00018 0.00012 0.00025 0.00014 0.00013 0.00026 0.00014 0.00009 0.00009 -0.00011 -0.00012 -0.00012 -0.00020 -0.00020 -0.00020 -0.00012 0.00004 0.00004 -0.00002 0.00014 0.00014 -0.00004 -0.00005 -0.00002 -0.00012 -0.00014 -0.00011 0.00006 0.00007 0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00004 -0.00000 0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00024 0.00074 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00010 0.00015 -0.00011 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00013 0.00009 0.00019 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00000 0.00001 0.00005 0.00006 0.00006 0.00004 0.00004 0.00005 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00003 0.00006 0.00005 0.00004 0.00006 0.00001 -0.00004 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00006 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00000 -0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00000 0.00006 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00017 0.00030 0.00018 0.00012 0.00025 0.00014 0.00013 0.00026 0.00014 0.00009 0.00009 -0.00011 -0.00012 -0.00012 -0.00020 -0.00020 -0.00020 -0.00012 0.00004 0.00004 -0.00002 0.00014 0.00014 -0.00004 -0.00005 -0.00002 -0.00012 -0.00014 -0.00011 0.00006 0.00007 0.00008 2.63211 2.62164 2.06029 2.63226 2.06351 2.62144 2.06028 2.07103 2.53905 2.07140 2.53908 3.00180 2.67589 3.05254 2.52573 2.67551 3.05291 2.52572 2.78443 2.62708 2.62655 2.63469 2.07032 2.52564 2.63832 2.06649 2.63429 2.07046 2.52556 2.63799 2.06657 2.06264 2.06272 2.31968 5.53817 8.34145 2.72632 2.61062 2.72764 2.07990 2.07841 2.09298 2.06564 2.06570 2.07898 2.08050 2.09162 2.07969 2.12060 2.08290 2.07653 2.10333 2.10332 2.07955 2.12060 2.08304 2.15729 2.11293 2.01290 2.15773 2.11273 2.01266 2.10493 2.08872 2.08815 1.90523 2.12971 2.24660 1.90551 2.12940 2.24676 1.92967 2.08745 2.26594 1.92945 2.08811 2.26552 2.09270 2.15855 2.03193 2.05389 2.12355 2.10572 2.09253 2.15896 2.03169 2.05351 2.12362 2.10602 2.07560 2.09451 2.11303 2.07555 2.09462 2.11296 2.00455 2.00408 1.85430 1.73839 1.93036 1.93274 2.06011 2.06048 1.34949 1.80277 2.06013 2.01348 2.05904 1.91948 1.91683 1.96755 1.88914 1.87941 1.88940 0.94655 2.03204 2.07942 2.03245 2.03151 2.06578 1.91524 1.92052 1.96777 1.88785 1.89139 1.87900 1.98921 3.86756 3.68180 0.00129 -3.13940 -3.14088 0.00161 -3.13200 -0.00324 0.01017 3.13892 -0.00136 3.14087 3.13933 -0.00163 3.13206 0.00338 -0.01016 -3.13884 -0.00536 -3.09024 -3.13505 0.06325 0.00529 3.09019 3.13505 -0.06323 -0.59986 -2.60060 1.53999 2.59789 0.59715 -1.54544 0.11086 -3.04643 -3.08735 0.03855 -2.31014 -0.15981 1.87468 0.89298 3.04331 -1.20539 -0.02201 -1.74045 3.05103 1.33258 -0.10833 3.04773 3.08753 -0.03960 2.30954 0.15888 -1.87381 -0.89104 -3.04171 1.20879 0.02106 -3.05482 -0.00163 3.12360 -3.12545 -0.00023 -0.02112 3.12731 3.10134 -0.03341 0.02327 -3.12708 -3.10069 0.03215 -3.11912 0.01194 0.02718 -3.12494 -0.01103 1.42973 3.13512 -1.70730 -0.00959 -3.14053 3.12524 -0.00570 3.11834 -0.01225 -0.02783 3.12476 0.01284 -3.13319 0.00823 3.13870 -3.12470 0.00578 -2.62731 1.89163 -0.93901 -0.52352 -2.28776 1.16478 1.20513 -0.55911 2.89344 1.59188 -0.43700 -2.80975 -0.73249 1.37591 0.90425 2.98152 -1.19328 -1.24593 0.58196 -3.13454 1.30826 3.13615 -0.58035 -2.94892 -0.87358 1.22430 0.76471 2.84005 -1.34526 -2.25102 1.90864 -0.12944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000001 0.001121 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.950336e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 30 31 32 32 32 33 33 33 37 37 40 40 40 2 5 6 3 7 4 8 9 11 10 11 28 14 28 30 15 28 29 15 17 19 20 21 30 20 22 23 24 29 23 25 26 27 31 43 37 33 37 40 34 35 36 38 39 41 42 43 1.3928 1.3873 1.0903 1.3929 1.092 1.3872 1.0903 1.0959 1.3436 1.0961 1.3436 1.5885 1.416 1.6153 1.3366 1.4158 1.6155 1.3366 1.4735 1.3902 1.3899 1.3942 1.0956 1.3365 1.3961 1.0935 1.394 1.0956 1.3365 1.396 1.0936 1.0915 1.0915 1.2275 2.9305 4.4137 1.4427 1.3815 1.4434 1.1006 1.0998 1.1076 1.0931 1.0931 1.1001 1.101 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 13 12 12 16 33 33 37 32 32 32 34 34 35 31 31 31 32 32 38 32 32 32 41 41 42 30 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 29 30 30 30 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 43 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 30 30 28 29 29 15 17 17 14 19 19 21 30 30 20 22 22 24 29 29 23 25 25 17 26 26 19 27 27 12 13 31 13 31 31 18 16 43 43 37 40 40 34 35 36 35 36 36 32 38 39 38 39 39 41 42 43 42 43 43 40 119.1571 121.5027 119.3402 118.9765 120.513 120.5105 119.1498 121.5006 119.3496 123.6049 121.0616 115.3297 123.6279 121.051 115.3174 120.6033 119.6742 119.6432 109.1613 122.0231 128.7213 109.1782 122.0057 128.7294 110.5621 119.6018 129.8286 110.5493 119.6399 129.8045 119.9035 123.6754 116.4206 117.6795 121.6706 120.6487 119.8926 123.6995 116.4074 117.6571 121.6745 120.6665 118.923 120.0069 121.0673 118.9201 120.0129 121.0639 114.8526 114.8261 106.2444 99.6021 110.6004 110.7368 118.0353 118.0571 77.3178 103.2899 118.0365 115.3623 117.9739 109.9788 109.8266 112.7319 108.2396 107.6814 108.2545 54.239 116.4187 119.1478 116.4503 116.3974 118.3604 109.7358 110.0375 112.7433 108.1662 108.3701 107.6582 113.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 28 31 37 2 -1 221.5895 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 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 28 28 30 30 14 14 14 30 30 30 14 14 28 28 28 28 29 29 15 15 15 29 29 29 15 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 30 30 20 20 21 21 14 14 22 22 24 24 29 29 23 24 15 15 25 25 11 11 11 12 12 12 13 13 13 12 16 37 37 37 40 40 40 33 33 33 40 40 40 33 33 33 37 37 37 32 41 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 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 19 19 19 19 28 28 28 28 28 28 28 28 28 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 40 40 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 30 30 30 30 15 15 15 15 28 28 28 28 28 28 29 29 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 30 30 30 30 20 20 20 20 23 23 23 23 29 29 23 23 23 23 37 37 37 37 37 37 37 37 37 43 43 33 33 33 33 33 33 37 37 37 37 37 37 40 40 40 40 40 40 43 43 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 31 12 13 31 15 17 15 17 11 13 31 11 13 31 16 43 16 43 14 19 14 19 11 12 31 11 12 31 18 18 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 43 12 43 16 26 16 26 19 27 19 27 13 13 18 27 18 27 32 38 39 32 38 39 32 38 39 40 40 34 35 36 34 35 36 31 38 39 31 38 39 41 42 43 41 42 43 30 30 0.0747 -179.8735 -179.9586 0.0931 -179.4513 -0.1858 0.5814 179.8468 -0.0785 179.9581 179.8698 -0.0937 179.4529 0.1935 -0.5829 -179.8422 -0.3062 -177.0564 -179.6237 3.6261 0.3023 177.0534 179.6257 -3.6231 -34.3725 -149.0066 88.2319 148.8458 34.2117 -88.5497 6.3529 -174.5479 -176.8904 2.2089 -132.3638 -9.158 107.408 51.1609 174.3668 -69.0673 -1.2615 -99.7183 174.8109 76.354 -6.2082 174.6207 176.9021 -2.269 132.3295 9.1048 -107.3579 -51.0518 -174.2764 69.2608 1.2059 -175.0275 -0.0931 178.9691 -179.0733 -0.011 -1.2094 179.1829 177.6923 -1.9154 1.3335 -179.1681 -177.6563 1.8422 -178.712 0.6841 1.5573 -179.0465 -0.6313 81.9146 179.6295 -97.8247 -0.5498 -179.9393 179.0621 -0.3274 178.668 -0.7017 -1.5963 179.0341 0.7369 -179.5189 0.4722 179.835 -179.0315 0.3313 -150.5438 108.3656 -53.8116 -30.0027 -131.0934 66.7294 69.0416 -32.0491 165.7737 91.2029 -25.0431 -160.9805 -41.9618 78.8404 51.8211 170.8398 -68.358 -71.3799 33.3414 -179.5981 74.959 179.6803 -33.2592 -168.9584 -50.0496 70.1484 43.8218 162.7305 -77.0714 -128.9775 109.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 445 A 422 A 422 715 445 81 80 1819.6096069522 43 43 43 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 -0.0357602796 0.000000 1.392841 0.000000 2.400025 1.392946 0.000000 2.743413 2.397294 1.387194 0.000000 1.387323 2.397403 2.743575 2.334257 0.000000 1.090258 2.171561 3.401497 3.832998 2.143735 0.000000 2.162601 1.091962 2.162668 3.393010 3.393130 2.516994 0.000000 3.401463 2.171630 1.090253 2.143715 3.833157 4.325541 2.517021 0.000000 3.836800 3.416839 2.192768 1.095941 3.292770 4.925291 4.337277 2.528425 0.000000 2.193287 3.417235 3.837143 3.292861 1.096141 2.528882 4.337723 4.925627 4.130364 0.000000 2.377575 2.759730 2.377607 1.343630 1.343607 3.354436 3.851692 3.354504 2.065529 2.065532 0.000000 5.034736 5.254552 4.408467 3.047377 3.877860 5.972810 6.313282 5.001627 2.575169 4.099625 2.699890 0.000000 4.406751 5.253739 5.034963 3.878628 3.045368 4.999221 6.312383 5.973510 4.101568 2.571536 2.699650 2.467763 0.000000 5.932359 6.335520 5.627948 4.310445 4.690581 6.755184 7.394804 6.268234 3.935319 4.641049 3.743647 1.416024 2.374892 0.000000 5.625606 6.334608 5.933044 4.691960 4.307814 6.264839 7.393787 6.756732 4.644334 3.930730 3.743290 2.375249 1.415811 1.473456 0.000000 6.828372 6.669842 5.509653 4.339331 5.886719 7.852894 7.611414 5.687228 3.405973 6.292728 4.597346 2.291954 4.690025 2.716259 4.168399 0.000000 7.182886 7.455777 6.618677 5.334285 6.002234 8.037425 8.482935 7.111021 4.764724 6.008246 4.984836 2.425397 3.729887 1.390191 2.593773 2.403303 0.000000 5.504654 6.665806 6.826065 5.885640 4.335028 5.680857 7.606893 7.851060 6.293302 3.400188 4.595657 4.689544 2.291653 4.167459 2.715299 6.784170 5.276935 0.000000 6.615432 7.454003 7.182940 6.003145 5.331069 7.106448 8.480923 8.038380 6.011174 4.759537 4.984151 3.729839 2.425442 2.593267 1.389912 5.277354 3.253644 2.402933 0.000000 7.575967 7.599295 6.561922 5.339852 6.515854 8.530199 8.576433 6.850297 4.543007 6.731057 5.332760 2.738336 4.718136 2.384334 3.807883 1.394215 1.396144 6.520959 4.627323 0.000000 7.422109 7.075590 5.805301 4.783757 6.609363 8.482066 7.937704 5.779439 3.745975 7.129828 5.290115 3.268594 5.717159 3.811562 5.259784 1.095567 3.399593 7.853794 6.369081 2.160348 0.000000 7.992043 8.359204 7.599703 6.330893 6.784406 8.778252 9.384115 8.126100 5.822342 6.664955 5.878287 3.430658 4.253004 2.173660 2.915207 3.402326 1.093537 5.379814 3.086468 2.168321 4.314287 0.000000 6.557149 7.595783 7.574430 6.515529 5.335636 6.843988 8.572448 8.529375 6.732724 4.537066 5.331335 4.717860 2.738231 3.807141 2.383658 6.521150 4.627115 1.394011 1.395961 5.981660 7.615457 4.473887 0.000000 5.799066 7.070149 7.418631 6.607483 4.778886 5.771500 7.931500 8.478930 7.129664 3.740153 5.288020 5.716709 3.268346 5.258891 3.810658 7.853807 6.368688 1.095638 3.399228 7.615291 8.915141 6.437001 2.160107 0.000000 7.596356 8.357439 7.992224 6.785418 6.327584 8.121350 9.382116 8.779474 6.668146 5.817077 5.877516 4.252747 3.430652 2.914551 2.173486 5.379898 3.086154 3.402124 1.093582 4.473741 6.437055 2.560036 2.168382 4.314097 0.000000 8.618549 8.586055 7.507344 6.335935 7.587535 9.577068 9.533265 7.708795 5.489972 7.808519 6.401687 3.828534 5.753995 3.388024 4.742993 2.158082 2.171034 7.441502 5.388803 1.091501 2.486295 2.516875 6.775833 8.534145 5.047143 0.000000 7.501746 8.581719 8.616458 7.586907 6.331260 7.701385 9.528266 9.575708 7.810077 5.483731 6.400023 5.753749 3.828477 4.742288 3.387438 7.441679 5.388596 2.158000 2.170871 6.775815 8.534292 5.047285 1.091546 2.486069 2.516976 7.476246 0.000000 3.832637 4.347130 3.832876 2.538079 2.537665 4.680968 5.438960 4.681366 2.628980 2.628114 1.588472 1.615340 1.615529 2.473055 2.473304 3.846363 3.793896 3.846486 3.794138 4.334183 4.728761 4.642787 4.334413 4.728997 4.642872 5.425043 5.425366 0.000000 4.355376 5.471545 5.583850 4.634431 3.098698 4.665634 6.452670 6.616246 5.091363 2.215129 3.316910 3.785956 1.336558 3.645276 2.407649 6.023544 4.945287 1.336466 2.812942 6.017658 7.044250 5.317750 2.407651 2.071002 3.906489 7.031121 3.379611 2.664237 0.000000 5.585085 5.473998 4.358610 3.101733 4.634835 6.617120 6.455379 4.669753 2.219812 5.090570 3.317825 1.336558 3.786016 2.408039 3.645671 1.336513 2.812837 6.023068 4.945203 2.407603 2.071131 3.906338 6.017344 7.043788 5.317385 3.379552 7.030801 2.663974 5.084485 0.000000 4.298729 4.805065 4.297186 3.067819 3.069887 5.099484 5.865358 5.097187 3.087572 3.091032 2.262959 2.347657 2.349703 3.215472 3.216940 4.320373 4.440272 4.324833 4.442589 4.889536 5.109389 5.280398 4.893385 5.114744 5.282169 5.948110 5.952470 1.227529 3.144596 3.140853 0.000000 8.072197 8.514549 7.785584 6.467463 6.800558 8.838407 9.566602 8.362236 5.986280 6.606998 5.919883 4.262488 4.779264 4.248967 4.566732 4.940773 4.595152 6.107458 5.225080 4.928115 5.591502 5.026103 5.971792 6.943733 5.489993 5.560164 6.719240 4.482025 5.587721 4.645629 3.776587 0.000000 7.546990 8.183214 7.618953 6.282951 6.197815 8.218600 9.260739 8.337468 5.975665 5.815950 5.485102 3.929149 3.784187 3.609444 3.517110 5.094695 4.152719 4.787282 3.973898 4.878954 5.953223 4.440049 4.597286 5.608808 4.310405 5.611231 5.306763 3.947252 4.446116 4.696853 3.436117 1.442708 0.000000 7.687050 8.294397 7.677278 6.305746 6.317209 8.390858 9.385508 8.374780 5.935453 5.956713 5.538219 3.592813 3.615752 2.931588 2.949721 4.574166 3.253010 4.626614 3.288894 4.105005 5.493850 3.399589 4.157459 5.551984 3.427677 4.777385 4.834727 3.950060 4.421578 4.381835 3.767270 2.092342 1.100639 0.000000 8.263253 9.007382 8.544494 7.236892 6.911865 8.840464 10.075353 9.309909 7.004335 6.396863 6.344387 4.958514 4.441880 4.520056 4.188389 6.159365 5.022244 4.962907 4.341087 5.842075 7.021493 5.135432 4.733680 5.641447 4.622275 6.509384 5.266431 4.836830 4.845908 5.785796 4.291357 2.089843 1.099847 1.782931 0.000000 6.519825 7.223213 6.765722 5.474874 5.176491 7.154723 8.292445 7.555050 5.318919 4.760746 4.568640 3.467695 2.943997 3.365308 3.054243 5.062957 4.250853 4.053656 3.695955 5.033458 5.967716 4.682985 4.150965 4.850805 4.297433 5.913759 4.985194 3.093442 3.524135 4.396428 2.514938 2.131430 1.107557 1.782858 1.788710 0.000000 8.635155 9.085484 8.419262 7.187892 7.432766 9.345132 10.094180 8.983132 6.769926 7.222431 6.653587 5.387334 5.727176 5.532814 5.734254 6.112359 5.962864 6.913951 6.369338 6.237435 6.661689 6.404719 6.937268 7.623312 6.706627 6.853876 7.649694 5.351713 6.361926 5.716157 4.413718 1.381479 2.421469 3.321638 2.599569 2.898060 0.000000 9.121181 9.699949 9.150670 7.929917 7.896747 9.739068 10.708608 9.788857 7.610625 7.549101 7.258192 6.117461 6.071258 6.119704 6.093476 7.019693 6.590079 6.913209 6.536277 7.027248 7.639522 6.908842 6.934625 7.511952 6.869677 7.640348 7.535180 5.933322 6.514933 6.601922 4.996893 2.109164 2.642289 3.606984 2.347649 3.138697 1.093090 0.000000 9.204410 9.519529 8.756879 7.571657 8.071382 9.965247 10.493735 9.209779 7.056146 7.976083 7.208549 5.915545 6.576213 6.190231 6.577408 6.324421 6.506799 7.921516 7.297632 6.563122 6.707058 7.005094 7.946693 8.654478 7.594527 7.092773 8.684411 6.002155 7.293171 6.013936 5.037432 2.108596 3.399111 4.181988 3.649796 3.875960 1.093120 1.877480 0.000000 7.679426 7.905523 6.994456 5.682603 6.485895 8.565725 8.937719 7.433537 5.017291 6.516640 5.402107 3.508239 4.758428 3.765948 4.512474 3.732258 3.981838 6.509750 5.431545 3.954346 4.253078 4.634767 6.381838 7.448555 5.676899 4.586146 7.239106 4.083234 5.809848 3.528431 3.514861 1.443406 2.439014 2.653754 3.370557 2.820785 2.421278 3.399569 2.640253 0.000000 8.487424 8.593311 7.597368 6.350404 7.365516 9.404689 9.585096 7.914980 5.590354 7.475664 6.237165 4.390242 5.830262 4.727295 5.580852 4.167402 4.766043 7.607266 6.491863 4.478821 4.432348 5.402511 7.468756 8.537147 6.669695 4.933453 8.306679 5.037073 6.887904 4.135994 4.415783 2.089545 3.367592 3.612426 4.157830 3.837024 2.608399 3.655318 2.357738 1.100147 0.000000 7.783665 7.996512 7.042723 5.691508 6.563278 8.693417 9.044233 7.468426 4.963689 6.598417 5.426698 3.106193 4.577233 3.090887 4.038528 3.006431 3.018084 6.335439 4.901732 2.962047 3.620277 3.632594 6.016777 7.347232 4.994029 3.543169 6.844288 4.051666 5.737769 3.102549 3.808877 2.093917 2.642807 2.378878 3.617379 3.106706 3.326052 4.186578 3.615820 1.100951 1.782600 0.000000 6.707800 6.877291 5.966135 4.689174 5.579427 7.616596 7.892659 6.408753 4.060647 5.715110 4.474260 2.941880 4.279765 3.586024 4.316954 3.489284 4.091424 6.226173 5.430963 4.036846 4.012125 4.920872 6.304621 7.144762 5.853056 4.832758 7.257908 3.311294 5.338873 2.930548 2.651963 2.131616 2.834471 3.147569 3.841703 2.775703 2.884483 3.866816 3.114784 1.106835 1.789671 1.782261 0.000000 C18H20BN4(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 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.4927,.3362,.9592;4.9726,-.9375,.6636;4.0723,-1.9212,.261;2.7246,-1.6062,.1672;3.1334,.5894,.8462;5.1606,1.137,1.2774;6.038,-1.1617,.747;4.403,-2.9315,.0189;1.9555,-2.3197,-.1498;2.6785,1.5653,1.0517;2.2797,-.3713,.4542;-.092,-.8717,-.7349;.3411,1.4483,-.0139;-.9248,.0316,-1.4389;-.6652,1.4169,-1.0093;-.9343,-2.641,-1.9236;-1.8094,-.453,-2.3955;.2603,3.7375,.0543;-1.2362,2.6061,-1.4472;-1.8145,-1.8282,-2.6366;-.9099,-3.7194,-2.1151;-2.4771,.2125,-2.9496;-.7603,3.7959,-.8934;.6609,4.6628,.4831;-2.0251,2.6196,-2.2044;-2.4859,-2.2679,-3.3764;-1.1672,4.7616,-1.1989;.7218,-.0651,.4038;.7988,2.5964,.4948;-.0948,-2.1838,-.9896;.2832,-.3317,1.5188;-3.4518,-.7533,1.8856;-3.0357,.5549,1.4418;-3.1643,.6409,.3521;-3.6541,1.3263,1.9235;-1.9736,.7674,1.673;-3.7443,-.922,3.2251;-4.1853,-.064,3.739;-4.0502,-1.9253,3.5332;-2.8618,-1.8634,1.1764;-3.381,-2.795,1.4464;-2.9653,-1.7152,.0904;-1.7843,-1.988,1.3969; 0.3064062 0.2005287 0.1717118 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= 444 444 444 444 444 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -940.795156127072 -940.795156127 1 0.7536 9.304292759778e+02 -5.818648716889e+03 2.127850438111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456832 LenY= 1572258362 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. 0.7536 Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 12976 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.50D-14 1.00D-09 XBig12= 3.06D+02 6.74D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.50D-14 1.00D-09 XBig12= 3.29D+01 1.17D+00. 129 vectors produced by pass 2 Test12= 5.50D-14 1.00D-09 XBig12= 7.47D-01 2.24D-01. 129 vectors produced by pass 3 Test12= 5.50D-14 1.00D-09 XBig12= 1.39D-02 1.74D-02. 129 vectors produced by pass 4 Test12= 5.50D-14 1.00D-09 XBig12= 1.53D-04 1.31D-03. 129 vectors produced by pass 5 Test12= 5.50D-14 1.00D-09 XBig12= 1.20D-06 1.69D-04. 129 vectors produced by pass 6 Test12= 5.50D-14 1.00D-09 XBig12= 1.03D-08 1.64D-05. 72 vectors produced by pass 7 Test12= 5.50D-14 1.00D-09 XBig12= 8.41D-11 7.65D-07. 7 vectors produced by pass 8 Test12= 5.50D-14 1.00D-09 XBig12= 7.04D-13 7.23D-08. 3 vectors produced by pass 9 Test12= 5.50D-14 1.00D-09 XBig12= 8.11D-15 9.08D-09. 1 vectors produced by pass 10 Test12= 5.50D-14 1.00D-09 XBig12= 1.78D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.25D-15 Solved reduced A of dimension 986 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.58 Bohr**3. 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1.67209 1.67439 1.69417 1.71456 1.71705 1.72666 1.75471 1.76373 1.77310 1.77468 1.78386 1.79266 1.79502 1.80431 1.80573 1.81578 1.82086 1.82393 1.82482 1.83236 1.83673 1.84292 1.85174 1.85997 1.86633 1.86855 1.87805 1.88450 1.88750 1.91621 1.92135 1.92435 1.94004 1.94562 1.94995 1.96322 1.97759 1.98462 1.98893 1.99532 2.00479 2.01055 2.02588 2.03090 2.03357 2.04435 2.04562 2.05196 2.06621 2.07088 2.07407 2.07623 2.08768 2.10801 2.11517 2.11924 2.12610 2.13259 2.14380 2.15435 2.16149 2.18515 2.18570 2.20839 2.22791 2.24073 2.24885 2.25885 2.26824 2.27856 2.28584 2.29322 2.31069 2.32062 2.33312 2.34713 2.36041 2.37094 2.37578 2.39550 2.39962 2.40522 2.41642 2.42434 2.43450 2.45704 2.47259 2.47595 2.48309 2.48974 2.50618 2.51065 2.52918 2.54699 2.55452 2.55774 2.56483 2.59396 2.62782 2.65265 2.65679 2.66890 2.67687 2.67780 2.73039 2.73453 2.74155 2.75082 2.75327 2.75893 2.77228 2.77361 2.78023 2.78373 2.80545 2.80916 2.81891 2.84050 2.85754 2.85807 2.92649 2.92937 2.93260 2.94476 2.95969 2.97383 2.99326 3.01645 3.02496 3.03519 3.04753 3.06136 3.07734 3.08383 3.11727 3.14970 3.18056 3.18492 3.18996 3.19426 3.19958 3.21939 3.27086 3.32727 3.37635 3.38715 3.44926 3.50188 3.64134 3.73346 3.76158 2-A. 2.02258786e+00 -5.19717879e-02 -1.05251580e+00 2.39236816e+02 -3.69590122e+00 2.71125457e+02 3.43316150e+01 1.93901327e+01 1.78385906e+02 -3.7093 -0.0002 0.0003 0.0007 1.4559 3.8998 25.6896 29.6787 39.7864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6623 29.6738 39.7834 51.5980 55.6037 60.2636 87.4689 90.3755 101.3161 119.0276 143.7618 173.3771 208.6378 232.0052 249.4506 259.1929 283.1591 285.7984 302.9903 353.1647 409.4449 417.1390 420.5068 435.4045 438.1516 452.9811 457.8447 471.3309 501.6761 600.9214 613.1530 626.5239 637.9522 648.6703 651.3969 667.1096 712.7286 728.2536 756.7719 784.6151 792.7973 816.0102 828.3263 848.8866 861.8636 877.8513 881.9262 919.9979 972.7106 975.9789 1011.6758 1016.2823 1019.8212 1031.2501 1037.3566 1048.5862 1062.0146 1068.2259 1074.7253 1081.4101 1086.2600 1089.2100 1089.9982 1091.4033 1115.5700 1121.6589 1127.9355 1142.1133 1145.3867 1149.0231 1165.9594 1174.2589 1185.3774 1198.4946 1267.3308 1270.1011 1290.0983 1317.0822 1322.8596 1337.0514 1365.6993 1366.6488 1398.7397 1409.4361 1436.1123 1451.1446 1455.8134 1457.0332 1459.2934 1471.6392 1483.3136 1486.5697 1517.4282 1518.1009 1525.9313 1543.1048 1549.1899 1644.6747 1655.0286 1669.1508 1684.9542 1693.1969 1721.6075 2463.4229 3005.1705 3012.1834 3105.1860 3106.5354 3144.0885 3148.6691 3152.1126 3171.4855 3176.3633 3177.2951 3179.8612 3195.2454 3196.8361 3222.2494 3226.2821 3226.6943 3244.7250 3248.2489 3267.7908 5.2640 4.7697 2.8639 3.2897 3.9783 4.9061 2.7285 4.5185 4.7642 4.7491 4.6796 4.9742 5.2748 1.0555 1.0872 4.9413 3.4683 3.4918 4.3791 1.0468 7.4046 4.7095 2.9106 2.7570 2.9095 3.2402 2.3015 3.4526 6.0836 4.0429 6.0169 5.0186 1.3432 3.8129 5.7356 6.2907 5.4711 2.0019 1.9439 2.0797 2.5489 1.3926 1.6938 4.9253 4.0850 4.0662 3.5790 1.2425 1.3732 1.4554 1.7392 1.3830 1.5092 1.3521 7.9697 2.7874 1.7183 1.3254 1.5790 1.3579 2.4743 1.6891 1.6144 1.9969 1.2917 1.5730 1.7911 1.5095 1.4413 2.1630 1.4282 1.1209 2.3914 2.2378 1.4859 2.5483 2.6041 3.2488 1.9905 5.8730 3.1437 3.0130 1.2521 1.3657 1.2038 2.4263 3.5974 1.4475 1.0408 1.0691 1.1195 1.0680 2.6239 3.1693 2.5233 2.1396 1.9942 6.5244 6.9886 6.5354 7.9410 7.1944 5.1956 1.0873 1.0431 1.0443 1.0935 1.0933 1.0513 1.1056 1.1054 1.0991 1.0934 1.0920 1.0985 1.0919 1.0917 1.0911 1.0979 1.0979 1.0955 1.1000 1.1212 0.0020 0.0025 0.0027 0.0052 0.0072 0.0105 0.0123 0.0217 0.0288 0.0396 0.0570 0.0881 0.1353 0.0335 0.0399 0.1956 0.1638 0.1680 0.2369 0.0769 0.7314 0.4828 0.3032 0.3079 0.3291 0.3917 0.2843 0.4519 0.9021 0.8602 1.3328 1.1607 0.3221 0.9453 1.4339 1.6495 1.6375 0.6256 0.6559 0.7543 0.9439 0.5464 0.6847 2.0912 1.7878 1.8462 1.6401 0.6196 0.7655 0.8168 1.0488 0.8416 0.9248 0.8472 5.0530 1.8057 1.1419 0.8911 1.0745 0.9356 1.7202 1.1806 1.1301 1.4015 0.9472 1.1660 1.3426 1.1601 1.1141 1.6826 1.1439 0.9106 1.9798 1.8938 1.4061 2.4220 2.5536 3.3204 2.0523 6.1859 3.4546 3.3156 1.4433 1.5984 1.4628 3.0104 4.4921 1.8106 1.3059 1.3642 1.4512 1.3906 3.5597 4.3035 3.4616 3.0017 2.8198 10.3981 11.2785 10.7279 13.2832 12.1524 9.0731 3.8876 5.5505 5.5824 6.2121 6.2166 6.1231 6.4579 6.4712 6.5135 6.4999 6.4949 6.5446 6.5682 6.5737 6.6748 6.7332 6.7349 6.7957 6.8381 7.0544 0.7215 0.0487 0.4746 0.6683 0.3529 4.2611 0.3072 0.5976 2.6826 0.6503 0.6081 2.2981 5.7372 0.3189 0.8683 0.9142 5.7958 13.7988 0.5168 5.5474 0.1798 0.4290 0.0264 3.6970 0.7217 0.0416 1.1876 0.1124 6.3398 0.0033 3.9004 0.2229 45.5453 12.1527 0.2729 0.0143 18.7957 37.7676 0.2351 20.8262 6.9517 48.7522 0.2495 7.3265 2.3103 0.8382 7.9185 0.0282 0.7039 0.4326 7.9424 1.8237 4.6652 29.2300 9.4734 10.1228 88.8335 0.9294 22.8584 0.0265 1.6323 2.6681 0.1461 5.7633 4.0955 0.5433 4.7889 15.6757 14.9575 14.3517 12.4923 3.5558 1.6265 32.6183 12.3205 76.1692 6.5824 37.7738 2.3873 0.6615 22.6349 1.8442 0.8239 8.9496 2.4177 44.6463 22.3922 12.3531 2.4337 18.4772 21.3451 12.9124 22.7362 3.6026 21.9352 42.6573 60.7310 14.3842 10.9540 4.1363 3.4660 8.6590 16.7968 113.0138 40.6645 60.6206 38.1809 9.1553 23.9473 16.9565 25.5413 72.2837 46.3359 23.3163 77.4980 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Gaussian 16 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 123 C1[X(C18H20BN4)] 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 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.0621,2.064,-.9794;4.7097,1.1541,-1.8116;4.1008,-.0706,-2.0758;2.8691,-.3505,-1.5023;2.8313,1.7257,-.4359;4.5007,3.0344,-.7456;5.6801,1.3966,-2.2496;4.5705,-.8128,-2.7216;2.3217,-1.2855,-1.667;2.2546,2.388,.2199;2.2579,.5404,-.7035;-.0828,-.7926,-.8879;-.12,1.4013,.2413;-1.395,-.2604,-.8782;-1.4169,1.0501,-.2051;-.7855,-2.6161,-2.0854;-2.4288,-.9715,-1.4766;-.8871,3.4178,1.014;-2.4775,1.9225,.0095;-2.1113,-2.1845,-2.0905;-.5149,-3.5551,-2.5807;-3.4569,-.5987,-1.4773;-2.2005,3.1362,.6412;-.6482,4.3748,1.491;-3.4948,1.679,-.3092;-2.8797,-2.7873,-2.5779;-2.991,3.8636,.835;.8817,.1586,-.008;.1331,2.5745,.8295;.2095,-1.9465,-1.4957;1.1726,-.3849,1.0535;-1.5112,-2.3903,2.7966;-1.8193,-.9906,2.6311;-2.4955,-.8532,1.7735;-2.3237,-.6107,3.5315;-.9181,-.3724,2.4513;-1.022,-2.8073,4.0194;-1.3955,-2.2775,4.8995;-.7913,-3.8717,4.1131;-1.0346,-3.0628,1.6117;-1.0173,-4.1494,1.7828;-1.7088,-2.8592,.7654;-.0179,-2.74,1.3162; chk=23_TMA_p.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 43 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 11 14 14 1 14 12 1 1 1 12 1 1 12 1 1 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 11.0093053 14.0030740 14.0030740 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 3 2 2 1 2 0 1 1 1 0 1 1 0 1 1 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 2.7500000 4.5500000 4.5500000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "23_TMA_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1128 A 993 A 993 1513 1128 81 80 1819.6096069522 43 43 43 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 -0.0357602796 0.000000 1.392841 0.000000 2.400025 1.392946 0.000000 2.743413 2.397294 1.387194 0.000000 1.387323 2.397403 2.743575 2.334257 0.000000 1.090258 2.171561 3.401497 3.832998 2.143735 0.000000 2.162601 1.091962 2.162668 3.393010 3.393130 2.516994 0.000000 3.401463 2.171630 1.090253 2.143715 3.833157 4.325541 2.517021 0.000000 3.836800 3.416839 2.192768 1.095941 3.292770 4.925291 4.337277 2.528425 0.000000 2.193287 3.417235 3.837143 3.292861 1.096141 2.528882 4.337723 4.925627 4.130364 0.000000 2.377575 2.759730 2.377607 1.343630 1.343607 3.354436 3.851692 3.354504 2.065529 2.065532 0.000000 5.034736 5.254552 4.408467 3.047377 3.877860 5.972810 6.313282 5.001627 2.575169 4.099625 2.699890 0.000000 4.406751 5.253739 5.034963 3.878628 3.045368 4.999221 6.312383 5.973510 4.101568 2.571536 2.699650 2.467763 0.000000 5.932359 6.335520 5.627948 4.310445 4.690581 6.755184 7.394804 6.268234 3.935319 4.641049 3.743647 1.416024 2.374892 0.000000 5.625606 6.334608 5.933044 4.691960 4.307814 6.264839 7.393787 6.756732 4.644334 3.930730 3.743290 2.375249 1.415811 1.473456 0.000000 6.828372 6.669842 5.509653 4.339331 5.886719 7.852894 7.611414 5.687228 3.405973 6.292728 4.597346 2.291954 4.690025 2.716259 4.168399 0.000000 7.182886 7.455777 6.618677 5.334285 6.002234 8.037425 8.482935 7.111021 4.764724 6.008246 4.984836 2.425397 3.729887 1.390191 2.593773 2.403303 0.000000 5.504654 6.665806 6.826065 5.885640 4.335028 5.680857 7.606893 7.851060 6.293302 3.400188 4.595657 4.689544 2.291653 4.167459 2.715299 6.784170 5.276935 0.000000 6.615432 7.454003 7.182940 6.003145 5.331069 7.106448 8.480923 8.038380 6.011174 4.759537 4.984151 3.729839 2.425442 2.593267 1.389912 5.277354 3.253644 2.402933 0.000000 7.575967 7.599295 6.561922 5.339852 6.515854 8.530199 8.576433 6.850297 4.543007 6.731057 5.332760 2.738336 4.718136 2.384334 3.807883 1.394215 1.396144 6.520959 4.627323 0.000000 7.422109 7.075590 5.805301 4.783757 6.609363 8.482066 7.937704 5.779439 3.745975 7.129828 5.290115 3.268594 5.717159 3.811562 5.259784 1.095567 3.399593 7.853794 6.369081 2.160348 0.000000 7.992043 8.359204 7.599703 6.330893 6.784406 8.778252 9.384115 8.126100 5.822342 6.664955 5.878287 3.430658 4.253004 2.173660 2.915207 3.402326 1.093537 5.379814 3.086468 2.168321 4.314287 0.000000 6.557149 7.595783 7.574430 6.515529 5.335636 6.843988 8.572448 8.529375 6.732724 4.537066 5.331335 4.717860 2.738231 3.807141 2.383658 6.521150 4.627115 1.394011 1.395961 5.981660 7.615457 4.473887 0.000000 5.799066 7.070149 7.418631 6.607483 4.778886 5.771500 7.931500 8.478930 7.129664 3.740153 5.288020 5.716709 3.268346 5.258891 3.810658 7.853807 6.368688 1.095638 3.399228 7.615291 8.915141 6.437001 2.160107 0.000000 7.596356 8.357439 7.992224 6.785418 6.327584 8.121350 9.382116 8.779474 6.668146 5.817077 5.877516 4.252747 3.430652 2.914551 2.173486 5.379898 3.086154 3.402124 1.093582 4.473741 6.437055 2.560036 2.168382 4.314097 0.000000 8.618549 8.586055 7.507344 6.335935 7.587535 9.577068 9.533265 7.708795 5.489972 7.808519 6.401687 3.828534 5.753995 3.388024 4.742993 2.158082 2.171034 7.441502 5.388803 1.091501 2.486295 2.516875 6.775833 8.534145 5.047143 0.000000 7.501746 8.581719 8.616458 7.586907 6.331260 7.701385 9.528266 9.575708 7.810077 5.483731 6.400023 5.753749 3.828477 4.742288 3.387438 7.441679 5.388596 2.158000 2.170871 6.775815 8.534292 5.047285 1.091546 2.486069 2.516976 7.476246 0.000000 3.832637 4.347130 3.832876 2.538079 2.537665 4.680968 5.438960 4.681366 2.628980 2.628114 1.588472 1.615340 1.615529 2.473055 2.473304 3.846363 3.793896 3.846486 3.794138 4.334183 4.728761 4.642787 4.334413 4.728997 4.642872 5.425043 5.425366 0.000000 4.355376 5.471545 5.583850 4.634431 3.098698 4.665634 6.452670 6.616246 5.091363 2.215129 3.316910 3.785956 1.336558 3.645276 2.407649 6.023544 4.945287 1.336466 2.812942 6.017658 7.044250 5.317750 2.407651 2.071002 3.906489 7.031121 3.379611 2.664237 0.000000 5.585085 5.473998 4.358610 3.101733 4.634835 6.617120 6.455379 4.669753 2.219812 5.090570 3.317825 1.336558 3.786016 2.408039 3.645671 1.336513 2.812837 6.023068 4.945203 2.407603 2.071131 3.906338 6.017344 7.043788 5.317385 3.379552 7.030801 2.663974 5.084485 0.000000 4.298729 4.805065 4.297186 3.067819 3.069887 5.099484 5.865358 5.097187 3.087572 3.091032 2.262959 2.347657 2.349703 3.215472 3.216940 4.320373 4.440272 4.324833 4.442589 4.889536 5.109389 5.280398 4.893385 5.114744 5.282169 5.948110 5.952470 1.227529 3.144596 3.140853 0.000000 8.072197 8.514549 7.785584 6.467463 6.800558 8.838407 9.566602 8.362236 5.986280 6.606998 5.919883 4.262488 4.779264 4.248967 4.566732 4.940773 4.595152 6.107458 5.225080 4.928115 5.591502 5.026103 5.971792 6.943733 5.489993 5.560164 6.719240 4.482025 5.587721 4.645629 3.776587 0.000000 7.546990 8.183214 7.618953 6.282951 6.197815 8.218600 9.260739 8.337468 5.975665 5.815950 5.485102 3.929149 3.784187 3.609444 3.517110 5.094695 4.152719 4.787282 3.973898 4.878954 5.953223 4.440049 4.597286 5.608808 4.310405 5.611231 5.306763 3.947252 4.446116 4.696853 3.436117 1.442708 0.000000 7.687050 8.294397 7.677278 6.305746 6.317209 8.390858 9.385508 8.374780 5.935453 5.956713 5.538219 3.592813 3.615752 2.931588 2.949721 4.574166 3.253010 4.626614 3.288894 4.105005 5.493850 3.399589 4.157459 5.551984 3.427677 4.777385 4.834727 3.950060 4.421578 4.381835 3.767270 2.092342 1.100639 0.000000 8.263253 9.007382 8.544494 7.236892 6.911865 8.840464 10.075353 9.309909 7.004335 6.396863 6.344387 4.958514 4.441880 4.520056 4.188389 6.159365 5.022244 4.962907 4.341087 5.842075 7.021493 5.135432 4.733680 5.641447 4.622275 6.509384 5.266431 4.836830 4.845908 5.785796 4.291357 2.089843 1.099847 1.782931 0.000000 6.519825 7.223213 6.765722 5.474874 5.176491 7.154723 8.292445 7.555050 5.318919 4.760746 4.568640 3.467695 2.943997 3.365308 3.054243 5.062957 4.250853 4.053656 3.695955 5.033458 5.967716 4.682985 4.150965 4.850805 4.297433 5.913759 4.985194 3.093442 3.524135 4.396428 2.514938 2.131430 1.107557 1.782858 1.788710 0.000000 8.635155 9.085484 8.419262 7.187892 7.432766 9.345132 10.094180 8.983132 6.769926 7.222431 6.653587 5.387334 5.727176 5.532814 5.734254 6.112359 5.962864 6.913951 6.369338 6.237435 6.661689 6.404719 6.937268 7.623312 6.706627 6.853876 7.649694 5.351713 6.361926 5.716157 4.413718 1.381479 2.421469 3.321638 2.599569 2.898060 0.000000 9.121181 9.699949 9.150670 7.929917 7.896747 9.739068 10.708608 9.788857 7.610625 7.549101 7.258192 6.117461 6.071258 6.119704 6.093476 7.019693 6.590079 6.913209 6.536277 7.027248 7.639522 6.908842 6.934625 7.511952 6.869677 7.640348 7.535180 5.933322 6.514933 6.601922 4.996893 2.109164 2.642289 3.606984 2.347649 3.138697 1.093090 0.000000 9.204410 9.519529 8.756879 7.571657 8.071382 9.965247 10.493735 9.209779 7.056146 7.976083 7.208549 5.915545 6.576213 6.190231 6.577408 6.324421 6.506799 7.921516 7.297632 6.563122 6.707058 7.005094 7.946693 8.654478 7.594527 7.092773 8.684411 6.002155 7.293171 6.013936 5.037432 2.108596 3.399111 4.181988 3.649796 3.875960 1.093120 1.877480 0.000000 7.679426 7.905523 6.994456 5.682603 6.485895 8.565725 8.937719 7.433537 5.017291 6.516640 5.402107 3.508239 4.758428 3.765948 4.512474 3.732258 3.981838 6.509750 5.431545 3.954346 4.253078 4.634767 6.381838 7.448555 5.676899 4.586146 7.239106 4.083234 5.809848 3.528431 3.514861 1.443406 2.439014 2.653754 3.370557 2.820785 2.421278 3.399569 2.640253 0.000000 8.487424 8.593311 7.597368 6.350404 7.365516 9.404689 9.585096 7.914980 5.590354 7.475664 6.237165 4.390242 5.830262 4.727295 5.580852 4.167402 4.766043 7.607266 6.491863 4.478821 4.432348 5.402511 7.468756 8.537147 6.669695 4.933453 8.306679 5.037073 6.887904 4.135994 4.415783 2.089545 3.367592 3.612426 4.157830 3.837024 2.608399 3.655318 2.357738 1.100147 0.000000 7.783665 7.996512 7.042723 5.691508 6.563278 8.693417 9.044233 7.468426 4.963689 6.598417 5.426698 3.106193 4.577233 3.090887 4.038528 3.006431 3.018084 6.335439 4.901732 2.962047 3.620277 3.632594 6.016777 7.347232 4.994029 3.543169 6.844288 4.051666 5.737769 3.102549 3.808877 2.093917 2.642807 2.378878 3.617379 3.106706 3.326052 4.186578 3.615820 1.100951 1.782600 0.000000 6.707800 6.877291 5.966135 4.689174 5.579427 7.616596 7.892659 6.408753 4.060647 5.715110 4.474260 2.941880 4.279765 3.586024 4.316954 3.489284 4.091424 6.226173 5.430963 4.036846 4.012125 4.920872 6.304621 7.144762 5.853056 4.832758 7.257908 3.311294 5.338873 2.930548 2.651963 2.131616 2.834471 3.147569 3.841703 2.775703 2.884483 3.866816 3.114784 1.106835 1.789671 1.782261 0.000000 C18H20BN4(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 0 283.0303999999999 AuxInfo=1/0/N:2,1,3,20,23,17,19,16,18,5,4,14,15,12,13,28,30,29,11;37,33,40,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.2,18.2;1.3/rA:43nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4N2N2HNCHHHC3HHCHHH/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s13s18;s12s16;s28;;s32;s33;s33;s33;s32;s37;s37;s32;s40;s40;s40;/rC:4.4927,.3362,.9592;4.9726,-.9375,.6636;4.0723,-1.9212,.261;2.7246,-1.6062,.1672;3.1334,.5894,.8462;5.1606,1.137,1.2774;6.038,-1.1617,.747;4.403,-2.9315,.0189;1.9555,-2.3197,-.1498;2.6785,1.5653,1.0517;2.2797,-.3713,.4542;-.092,-.8717,-.7349;.3411,1.4483,-.0139;-.9248,.0316,-1.4389;-.6652,1.4169,-1.0093;-.9343,-2.641,-1.9236;-1.8094,-.453,-2.3955;.2603,3.7375,.0543;-1.2362,2.6061,-1.4472;-1.8145,-1.8282,-2.6366;-.9099,-3.7194,-2.1151;-2.4771,.2125,-2.9496;-.7603,3.7959,-.8934;.6609,4.6628,.4831;-2.0251,2.6196,-2.2044;-2.4859,-2.2679,-3.3764;-1.1672,4.7616,-1.1989;.7218,-.0651,.4038;.7988,2.5964,.4948;-.0948,-2.1838,-.9896;.2832,-.3317,1.5188;-3.4518,-.7533,1.8856;-3.0357,.5549,1.4418;-3.1643,.6409,.3521;-3.6541,1.3263,1.9235;-1.9736,.7674,1.673;-3.7443,-.922,3.2251;-4.1853,-.064,3.739;-4.0502,-1.9253,3.5332;-2.8618,-1.8634,1.1764;-3.381,-2.795,1.4464;-2.9653,-1.7152,.0904;-1.7843,-1.988,1.3969; 0.3064062 0.2005287 0.1717118 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= 1118 1118 1118 1118 1118 MxSgAt= 43 MxSgA2= 43. 1 open 1 1 1 -941.320743142537 -941.555006491622 -0.234263349085 -941.797073816113 -0.242067324491 -941.797384066458 -0.000310250345 -941.797438430036 -0.000054363577 -941.797451652738 -0.000013222702 -941.797453170657 -0.000001517919 -941.797453630406 -0.000000459749 -941.797453793088 -0.000000162681 -941.797453828692 -0.000000035604 -941.797453834415 -0.000000005723 -941.797453835314 -0.000000000899 -941.797453835389 -0.000000000075 -941.797453835439 -0.000000000050 -941.797453835455 -0.000000000015 -941.797453835 15 0.7546 9.365743018996e+02 -5.826761514408e+03 2.128815912000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570295074 LenY= 1569021562 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. 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 B N N H N C H H H C H H C H H 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 11 14 14 1 14 13 1 1 1 13 1 1 13 1 1 1 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00069 0.00006 0.00020 0.00019 0.04416 -0.00043 0.00061 0.00145 0.00602 0.09298 -0.00609 -0.00612 -0.00048 0.00159 0.00050 0.00597 -0.01746 0.01890 -0.01782 0.01772 0.01819 0.00747 -0.01599 0.00812 -0.01188 -0.01232 0.01778 -0.03469 -0.00988 -0.02951 0.03717 0.01833 0.05030 -0.01189 -0.01139 -0.03188 -0.01660 -0.03312 0.00737 0.00320 0.00108 0.01286 -0.00381 0.99395 0.01821 0.06587 0.86479 14.26910 -0.48636 2.74547 6.48905 26.92446 104.52454 -27.23655 -27.34703 -0.54480 7.11247 2.22749 26.69520 -0.00623 0.00674 -0.00636 0.00632 0.00649 0.00266 -0.00570 0.00290 -0.00424 -0.00440 0.00634 -0.01238 -0.00353 -0.01053 0.01326 0.00654 0.01795 -0.00424 -0.00406 -0.01137 -0.00592 -0.01182 0.00263 0.00114 0.00038 0.00459 -0.00136 0.35467 0.00650 0.02350 0.30858 5.09157 -0.17355 0.97965 2.31546 9.60732 37.29696 -9.71868 -9.75810 -0.19440 2.53791 0.79482 9.52551 -0.00582 0.00630 -0.00595 0.00591 0.00607 0.00249 -0.00533 0.00271 -0.00396 -0.00411 0.00593 -0.01157 -0.00330 -0.00984 0.01240 0.00611 0.01678 -0.00397 -0.00380 -0.01063 -0.00554 -0.01105 0.00246 0.00107 0.00036 0.00429 -0.00127 0.33155 0.00607 0.02197 0.28846 4.75966 -0.16223 0.91579 2.16452 8.98103 34.86563 -9.08514 -9.12199 -0.18173 2.37247 0.74301 8.90456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 0.000518 0.000275 0.000518 0.000565 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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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-941.7974538 S2=0.754623 S2-1=0. S2A=0.750013 RMSD=3.517e-09 Dipole=1.1187794,0.9417901,-1.7968806 Quadrupole=16.7112912,-4.0745108,-12.6367804,3.2049909,-6.4747117,5.888231 PG=C01 [X(C18H20B1N4)] 0 4.0621139822 2.0640016545 -0.9793704277 0 4.7096824925 1.1540639658 -1.8116408206 0 4.1008168969 -0.0706090263 -2.0757552624 0 2.8691145228 -0.3504657927 -1.5022608776 0 2.8313191369 1.7256519882 -0.4359299592 0 4.5007310929 3.0343783634 -0.7456045506 0 5.6800910011 1.3966291674 -2.2496480984 0 4.5705474747 -0.8127886709 -2.7216451734 0 2.3217142069 -1.2855018093 -1.6670238157 0 2.2545847567 2.3880175684 0.2199464318 0 2.257851993 0.54039355 -0.7034689176 0 -0.0827759814 -0.7925862078 -0.8879487455 0 -0.1200324301 1.4013390607 0.2412799298 0 -1.3949625915 -0.2604258786 -0.8781845268 0 -1.4169272285 1.0501050384 -0.205058814 0 -0.7855448642 -2.6161249497 -2.0853939276 0 -2.4288366812 -0.9714776214 -1.4766326972 0 -0.8871138354 3.4178074289 1.0140113611 0 -2.4774569121 1.9225051934 0.0095369029 0 -2.1112645426 -2.1845260285 -2.0905378533 0 -0.514906446 -3.555091087 -2.5807376315 0 -3.4568617935 -0.5986673996 -1.4773191446 0 -2.2004987747 3.1361605574 0.6412355991 0 -0.6481579114 4.374773825 1.4910214418 0 -3.4948238971 1.6790231261 -0.3092145897 0 -2.8796899182 -2.7873326081 -2.5779000547 0 -2.9909716517 3.8635498938 0.8349632544 0 0.8816942631 0.1586239604 -0.0079940083 0 0.1331460356 2.5745071182 0.8294685338 0 0.2095350563 -1.9465061324 -1.4957390789 0 1.1725740428 -0.3848628263 1.0535327091 0 -1.5112019596 -2.3902913023 2.7965785765 0 -1.8193065721 -0.9906190173 2.6310651392 0 -2.4954674782 -0.8532424723 1.7735447776 0 -2.3237499581 -0.6106687552 3.5315310454 0 -0.9181281211 -0.3723638106 2.4512890967 0 -1.0220271187 -2.8073176743 4.0193955523 0 -1.3955040317 -2.2775081869 4.8995451148 0 -0.7912526822 -3.8716793202 4.1131425859 0 -1.0345822331 -3.0627719681 1.611663566 0 -1.0173240575 -4.1493965527 1.7827575353 0 -1.7087761093 -2.8592034075 0.7654275799 0 -0.0179351735 -2.7399899539 1.3161552417