Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 58 59 314 (5D, 7F) def2SVP 96 96 C1[X(C11H18BN4)] C1[X(C11H18BN4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 198.95549999999997 0 2 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.6408,-1.3993,-1.0255;1.7498,-2.2113,-.8238;2.2214,-2.3948,.4709;1.5665,-1.7593,1.5263;.4491,-.9842,1.2511;-.0019,-.8287,.0016;3.0943,-3.0234,.6589;.2032,-1.2283,-2.0089;2.2368,-2.6786,-1.6799;1.905,-1.8705,2.5567;-.1312,-.4539,2.0096;-3.0122,.9129,1.09;-3.5443,-.6416,-.7795;-4.0272,.5522,.0253;-3.4094,1.3871,2.0077;-4.3326,-1.2832,-1.2182;-2.3245,-.9196,-.9515;-1.7746,.6831,.9755;-1.3334,.0391,-.3223;-.9759,.8809,-1.1474;2.7599,.7469,1.2498;2.177,1.9241,-.4226;1.0497,2.6845,.0673;.381,2.0973,.724;1.4105,3.5612,.6297;.4476,3.039,-.7794;3.1457,1.5279,.5638;4.0448,1.1307,.0706;3.4435,2.3955,1.1738;2.0763,1.2118,-1.5953;2.9951,.7469,-1.963;1.3359,1.5608,-2.3175;-4.9522,1.0651,-.1366;-1.1246,.9132,1.6998; /usr/local/CompChem/Gaussian/g16/g16 Output=45_TMA_p.log chk=45_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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 14 14 11 1 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 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 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 2 2 3 1 1 2 0 1 1 1 0 1 1 0 1 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 17 18 18 19 21 22 22 22 23 23 23 24 27 27 30 30 2 6 8 3 9 4 7 5 10 6 11 19 14 15 18 14 16 17 33 19 19 34 20 27 23 27 30 24 25 26 34 28 29 31 32 1.3893 1.3392 1.0899 1.3901 1.0901 1.3952 1.092 1.3875 1.0903 1.3375 1.0924 1.6219 1.5146 1.1067 1.2639 1.5186 1.107 1.2629 1.07 1.5156 1.5146 1.0 1.2317 1.1087 1.4453 1.4382 1.3757 1.106 1.1023 1.0978 2.1497 1.0998 1.1016 1.0934 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 13 13 12 12 19 6 6 6 17 17 18 23 23 27 22 22 22 24 24 25 21 21 21 22 22 28 22 22 31 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 17 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 19 19 15 18 18 16 17 17 13 33 33 19 19 34 34 17 18 20 18 20 20 27 30 30 24 25 26 25 26 26 22 28 29 28 29 29 31 32 32 24 121.3887 122.8991 115.6263 118.8916 119.5494 121.5546 119.0234 120.4973 120.4787 118.846 121.5154 119.6331 121.4542 124.1433 114.4023 120.3382 117.9538 121.7072 116.3849 123.3136 120.2954 116.0539 123.53 120.4148 110.2842 124.8579 124.8579 115.8414 116.1166 121.9417 121.9417 106.3401 107.1896 105.1371 115.7341 110.1217 111.5857 115.9651 120.282 119.4253 113.1744 109.6403 109.653 108.4942 107.3224 108.4285 112.5844 107.9114 107.8327 110.0334 110.174 108.1678 116.447 116.6179 118.9082 104.6709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 23 23 24 24 34 34 1 1 -1 -2 175.6726 estimate D2E/DX2|estimate D2E/DX2 188.9742 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 18 18 14 14 15 15 16 16 17 17 14 16 13 13 13 12 12 12 34 34 34 12 19 27 27 27 30 30 30 23 23 23 30 30 30 23 23 27 27 22 25 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 14 14 14 14 18 18 18 18 14 14 14 14 17 17 19 19 19 19 19 19 19 19 19 34 34 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 34 34 34 3 9 3 9 5 19 5 19 4 7 4 7 5 10 5 10 6 11 6 11 1 19 1 19 17 18 20 17 18 20 13 33 13 33 19 34 19 34 12 33 12 33 19 19 6 18 20 6 17 20 6 17 20 24 24 24 25 26 24 25 26 21 28 29 21 28 29 31 32 31 32 18 18 18 -2.1071 178.6432 -178.5888 2.1615 2.8781 -176.8035 179.602 -0.0795 0.0449 -179.6805 179.2789 -0.4465 1.203 -179.65 -179.0715 0.0755 -0.4892 179.6734 -179.6526 0.51 -1.5553 178.114 178.2968 -2.0338 61.3872 -174.2575 -55.4009 -118.2898 6.0655 124.9222 -151.2051 28.7949 27.9047 -152.0953 1.273 -178.727 -179.6505 0.3495 151.642 -28.358 -27.9513 152.0487 -1.264 179.1597 151.7637 32.8695 -94.8314 -151.3658 -32.9398 94.03 28.6342 147.0602 -85.97 -126.8879 53.1121 -67.3336 53.9406 172.8785 89.1793 -149.5466 -30.6087 70.3876 -169.201 -50.0217 -86.3378 34.0736 153.2529 173.6953 25.1331 -30.5966 -179.1587 -93.878 139.776 23.799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 330 A 314 A 526 330 1088.5153694685 34 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 39 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00143 0.00200 0.00405 0.00655 0.00807 0.01187 0.01272 0.01310 0.01464 0.01525 0.01761 0.01950 0.02058 0.02190 0.02201 0.02211 0.02244 0.02262 0.02306 0.02386 0.02409 0.02632 0.03377 0.03442 0.04014 0.05383 0.05921 0.07270 0.07308 0.07422 0.07663 0.08399 0.10489 0.12774 0.14367 0.15201 0.15540 0.15702 0.15840 0.15949 0.15973 0.15994 0.15994 0.16009 0.16020 0.16030 0.16094 0.16147 0.16579 0.17584 0.19064 0.20090 0.20848 0.21173 0.21803 0.22083 0.22296 0.22529 0.22634 0.23545 0.24074 0.25863 0.29217 0.30266 0.31928 0.32706 0.32927 0.32981 0.33249 0.33515 0.33561 0.33717 0.33997 0.34442 0.34581 0.34615 0.34782 0.34808 0.34885 0.35115 0.37172 0.39609 0.39955 0.43195 0.44329 0.47324 0.47369 0.47906 0.49883 0.50825 0.55354 0.57391 0.61529 0.75131 0.87472 -1.84089208e-08 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 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 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 2.62912 2.51656 2.06239 2.62564 2.05916 2.63921 2.06358 2.61763 2.06060 2.53367 2.06436 3.24377 2.57722 2.07030 2.55934 2.74563 2.09210 2.42535 2.05978 2.81529 2.86772 1.91015 2.32728 2.09269 2.72773 2.72432 2.60842 2.09332 2.08155 2.07784 4.49016 2.07728 2.08192 2.06579 2.06571 2.12563 2.13509 2.02238 2.07101 2.08529 2.12676 2.07801 2.10348 2.10169 2.07281 2.11900 2.09137 2.12196 2.13832 2.02291 2.09694 2.11911 2.06706 2.11651 2.12055 2.04592 2.02563 2.18973 2.06749 2.04971 2.11122 2.11721 2.08718 2.12152 2.03238 2.12521 1.82721 1.85937 1.75718 1.97653 2.04089 1.97151 2.02701 2.06778 2.07552 1.96999 1.91779 1.91715 1.89286 1.88358 1.88001 1.97137 1.88818 1.88043 1.91698 1.92032 1.88412 2.02982 2.02923 2.06345 2.00299 3.58894 1.93551 -0.00001 -3.12499 3.12656 0.00158 -0.00254 3.12647 -3.13002 -0.00102 -0.00106 -3.14000 3.12350 -0.01544 0.00454 3.14098 -3.13971 -0.00326 -0.00723 3.13320 3.13943 -0.00333 0.00624 -3.12314 -3.13426 0.01955 2.10284 -2.08195 -0.02181 -1.05112 1.04727 3.10741 3.02789 -0.00731 -0.09147 -3.12667 -0.05816 2.98821 3.10481 -0.13201 -3.01442 0.02039 0.09887 3.13369 0.05228 -3.11822 1.83126 -0.18716 -2.52561 -1.80458 0.19465 2.56548 1.43732 -2.84665 -0.47581 -3.08336 -0.03721 -1.27018 0.84496 2.91018 1.37431 -2.79375 -0.72852 1.18106 -2.99262 -0.92091 -1.46111 0.64839 2.72010 3.10346 0.54956 -0.54920 -3.10309 -1.39935 3.01553 1.46744 -0.00001 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2.10348 2.10169 2.07281 2.11901 2.09136 2.12196 2.13832 2.02291 2.09693 2.11906 2.06712 2.11652 2.12054 2.04593 2.02563 2.18973 2.06749 2.04971 2.11122 2.11722 2.08717 2.12152 2.03238 2.12523 1.82723 1.85935 1.75713 1.97653 2.04091 1.97152 2.02700 2.06781 2.07552 1.97000 1.91779 1.91714 1.89285 1.88356 1.88001 1.97137 1.88817 1.88043 1.91699 1.92032 1.88412 2.02980 2.02922 2.06346 2.00312 3.58898 1.93550 0.00001 -3.12497 3.12655 0.00158 -0.00258 3.12614 -3.13004 -0.00132 -0.00105 -3.13998 3.12351 -0.01543 0.00452 3.14097 -3.13973 -0.00328 -0.00724 3.13321 3.13941 -0.00332 0.00628 -3.12282 -3.13425 0.01984 2.10352 -2.08127 -0.02114 -1.05073 1.04767 3.10780 3.02794 -0.00733 -0.09139 -3.12665 -0.05835 2.98826 3.10465 -0.13193 -3.01440 0.02047 0.09890 3.13377 0.05226 -3.11824 1.83118 -0.18723 -2.52572 -1.80441 0.19483 2.56571 1.43723 -2.84672 -0.47584 -3.08347 -0.03708 -1.26983 0.84530 2.91054 1.37471 -2.79334 -0.72811 1.18118 -2.99250 -0.92080 -1.46106 0.64844 2.72015 3.10338 0.54948 -0.54922 -3.10312 -1.39984 3.01494 1.46664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001765 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.204628e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 17 18 18 19 21 22 22 22 23 23 23 24 27 27 30 30 2 6 8 3 9 4 7 5 10 6 11 19 14 15 18 14 16 17 33 19 19 34 20 27 23 27 30 24 25 26 34 28 29 31 32 1.3913 1.3317 1.0914 1.3894 1.0897 1.3966 1.092 1.3852 1.0904 1.3408 1.0924 1.7165 1.3638 1.0956 1.3543 1.4529 1.1071 1.2834 1.09 1.4898 1.5175 1.0108 1.2315 1.1074 1.4435 1.4416 1.3803 1.1077 1.1015 1.0995 2.3761 1.0993 1.1017 1.0932 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 13 13 12 12 19 6 6 6 17 17 18 23 23 27 22 22 22 24 24 25 21 21 21 22 22 28 22 22 31 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 17 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 19 19 15 18 18 16 17 17 13 33 33 19 19 34 34 17 18 20 18 20 20 27 30 30 24 25 26 25 26 26 22 28 29 28 29 29 31 32 32 24 121.7894 122.3317 115.8738 118.6603 119.4781 121.8545 119.0612 120.5207 120.4179 118.763 121.4097 119.8266 121.5791 122.5167 115.9041 120.1458 121.4163 118.434 121.2673 121.4983 117.2228 116.0602 125.4624 118.4584 117.4399 120.9639 121.3072 119.5868 121.5544 116.4468 121.7656 104.6911 106.5339 100.6788 113.2466 116.9343 112.9591 116.139 118.4751 118.9187 112.872 109.8811 109.8444 108.4526 107.9209 107.7164 112.951 108.1845 107.7407 109.8348 110.0264 107.9521 116.3 116.2662 118.2267 114.7631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 23 24 34 1 -1 205.6313 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 18 18 14 14 15 15 16 16 17 17 14 16 13 13 13 12 12 12 34 34 34 12 19 27 27 27 30 30 30 23 23 23 30 30 30 23 23 27 27 22 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 14 14 14 14 18 18 18 18 14 14 14 14 17 17 19 19 19 19 19 19 19 19 19 34 34 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 34 34 3 9 3 9 5 19 5 19 4 7 4 7 5 10 5 10 6 11 6 11 1 19 1 19 17 18 20 17 18 20 13 33 13 33 19 34 19 34 12 33 12 33 19 19 6 18 20 6 17 20 6 17 20 24 24 24 25 26 24 25 26 21 28 29 21 28 29 31 32 31 32 18 18 -0.0007 -179.0487 179.1387 0.0906 -0.1453 179.1336 -179.3371 -0.0582 -0.0608 -179.9087 178.9635 -0.8844 0.2599 179.9648 -179.892 -0.187 -0.4141 179.5189 179.8762 -0.1908 0.3573 -178.9429 -179.5799 1.1199 120.4841 -119.2869 -1.2495 -60.225 60.004 178.0414 173.4851 -0.419 -5.2411 -179.1452 -3.3321 171.2118 177.8923 -7.5638 -172.7138 1.1682 5.6651 179.5471 2.9955 -178.661 104.9233 -10.7233 -144.7066 -103.3945 11.1525 146.9914 82.3522 -163.1008 -27.2619 -176.6635 -2.132 -72.7757 48.4124 166.7411 78.742 -160.0699 -41.7412 67.67 -171.4642 -52.7643 -83.7155 37.1502 155.8501 177.8149 31.4877 -31.4667 -177.794 -80.1768 172.7769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0274612688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.6408,-1.3993,-1.0255;1.7498,-2.2113,-.8238;2.2214,-2.3948,.4709;1.5665,-1.7594,1.5263;.4491,-.9842,1.2511;-.0019,-.8287,.0016;3.0943,-3.0234,.6589;.2032,-1.2283,-2.0089;2.2368,-2.6786,-1.6799;1.905,-1.8705,2.5567;-.1312,-.4539,2.0096;-3.0122,.9129,1.09;-3.5443,-.6416,-.7795;-4.0272,.5522,.0253;-3.4094,1.3871,2.0077;-4.3326,-1.2832,-1.2182;-2.3245,-.9196,-.9515;-1.7746,.6831,.9755;-1.3334,.0391,-.3223;-.9759,.8809,-1.1474;2.7599,.7469,1.2498;2.177,1.9241,-.4226;1.0497,2.6845,.0673;.381,2.0973,.724;1.4105,3.5612,.6297;.4476,3.039,-.7794;3.1457,1.5279,.5638;4.0448,1.1307,.0706;3.4435,2.3955,1.1738;2.0763,1.2118,-1.5953;2.9951,.7469,-1.963;1.336,1.5608,-2.3174;-4.9522,1.0651,-.1366;-1.1246,.9132,1.6998; 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5.925672 5.787468 6.348562 7.261280 7.324947 6.694280 8.272382 6.346087 5.127509 4.964285 4.526598 2.947257 1.380317 2.426666 2.905495 3.322590 2.606502 2.430672 2.588109 3.315973 0.000000 3.743998 3.394094 4.074561 4.903479 5.110909 4.604622 4.357171 3.794187 3.119644 5.691973 6.005457 6.904932 7.821948 7.847942 7.211315 8.809491 6.963277 5.776449 5.642120 5.363120 3.194797 2.106516 3.401857 3.893216 4.175514 3.647581 2.646887 2.328311 3.584591 1.093169 0.000000 3.884619 4.020353 5.117655 5.903556 5.757842 4.845413 5.609762 3.396108 3.639490 6.858562 6.617163 7.026805 7.821784 7.988540 7.411936 8.813182 6.810936 5.736596 5.448817 4.782016 3.923461 2.106103 2.638876 3.127217 3.602737 2.348598 3.403698 3.636630 4.167647 1.093126 1.876245 0.000000 6.165295 7.121577 6.925355 5.711007 4.540031 4.846738 7.863823 6.597715 8.163745 5.841761 3.540558 2.139551 2.223714 1.089987 2.493242 2.506550 3.397988 3.360665 3.954302 5.041581 5.740381 7.409993 7.047999 6.296469 6.855870 7.994379 6.670102 7.396720 6.552782 8.315941 8.795243 9.015369 0.000000 3.854707 4.976663 5.388135 4.824838 3.673009 3.084192 6.399479 3.894802 5.748725 5.524781 3.576969 2.018753 3.744875 3.253781 2.310048 4.842796 3.438129 1.010806 2.222540 2.587100 2.633784 3.521905 2.941250 2.376088 2.728130 3.914318 3.183768 4.212837 3.056971 4.626996 5.326505 5.215152 4.149238 0.000000 C11H18BN4(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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.8304,-1.1077,-1.0837;1.6473,-2.1511,-.6597;1.2473,-2.9082,.4345;.0437,-2.5974,1.071;-.7151,-1.5453,.585;-.3161,-.8206,-.4702;1.8659,-3.7333,.7939;1.0929,-.4666,-1.927;2.5854,-2.3431,-1.1799;-.3072,-3.1666,1.9324;-1.6691,-1.2544,1.0305;-2.5177,1.5059,.9546;-3.611,-.0199,-.5533;-3.6243,.7605,.6722;-2.4997,2.1979,1.8038;-4.5629,-.516,-.8243;-2.6075,-.1492,-1.3429;-1.4056,1.4414,.1843;-1.306,.4827,-.9878;-.6302,.9277,-1.9163;1.2138,.5477,1.305;2.7821,1.5129,.2285;2.0729,2.4696,-.5871;1.185,2.0349,-1.087;1.7434,3.3187,.0324;2.7409,2.8634,-1.3666;2.1414,1.1318,1.4625;2.8298,.5256,2.0684;1.8781,2.0298,2.0439;3.621,.6109,-.3943;4.1684,-.0729,.2598;4.1127,.958,-1.3068;-4.5196,.8296,1.2901;-.6836,2.1217,.3782; 0.7018236 0.4010928 0.3067995 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= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 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= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 1 0.7542 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 C C C C C N H H H H H C C C H H N N B H H N C H H H C H H C H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 14 14 11 1 1 14 13 1 1 1 13 1 1 13 1 1 1 1 0.00326 0.00478 0.00070 0.00328 -0.00264 0.01315 -0.00012 0.00109 -0.00022 -0.00026 0.00016 0.00015 0.00026 -0.00016 -0.00002 -0.00001 0.00009 0.00033 0.00065 0.00006 0.00562 0.07522 -0.00996 0.00597 0.00202 0.00080 -0.00472 0.00124 0.00097 0.18263 -0.00549 -0.00696 0.00001 -0.00002 3.66918 5.37565 0.78908 3.68246 -2.96953 4.24735 -0.55059 4.85524 -0.99904 -1.15215 0.70592 0.17189 0.29098 -0.17986 -0.06991 -0.05675 0.02781 0.10600 0.93908 0.25791 25.13869 24.30355 -11.19311 26.68366 9.02899 3.57571 -5.30992 5.53000 4.34527 205.31269 -24.52447 -31.12706 0.02242 -0.07945 1.30925 1.91817 0.28156 1.31399 -1.05960 1.51556 -0.19646 1.73247 -0.35648 -0.41112 0.25189 0.06133 0.10383 -0.06418 -0.02495 -0.02025 0.00992 0.03782 0.33509 0.09203 8.97011 8.67211 -3.99398 9.52139 3.22177 1.27590 -1.89471 1.97324 1.55050 73.26067 -8.75094 -11.10691 0.00800 -0.02835 1.22391 1.79312 0.26321 1.22834 -0.99053 1.41676 -0.18366 1.61953 -0.33324 -0.38432 0.23547 0.05734 0.09706 -0.05999 -0.02332 -0.01893 0.00928 0.03536 0.31324 0.08603 8.38536 8.10679 -3.73362 8.90071 3.01175 1.19273 -1.77120 1.84461 1.44943 68.48494 -8.18048 -10.38287 0.00748 -0.02650 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 -0.001775 -0.006059 -0.003090 -0.001356 -0.001816 0.007016 -0.000614 -0.000101 -0.003128 -0.001778 -0.000410 0.000865 0.000660 0.001293 0.000694 0.000798 0.003407 0.001643 0.004167 0.008480 -0.004327 -0.071013 0.003608 0.002313 -0.003474 0.003753 0.004665 0.007270 -0.000285 -0.126609 0.032554 0.012391 0.000781 0.001176 -0.000632 0.016974 0.007792 0.008938 -0.004828 0.031569 0.001675 0.004051 0.004615 -0.000154 -0.001179 -0.000070 -0.000701 -0.000531 -0.000545 -0.000349 -0.001822 -0.001747 -0.001884 -0.004135 -0.003587 0.315611 0.000192 -0.003677 0.004163 0.002555 -0.009140 -0.005459 -0.004752 0.402039 0.004478 -0.010685 -0.000393 -0.001495 0.002406 -0.010915 -0.004702 -0.007581 0.006645 -0.038585 -0.001061 -0.003950 -0.001487 0.001931 0.001589 -0.000795 0.000040 -0.000762 -0.000149 -0.000449 -0.001585 0.000104 -0.002282 -0.004345 0.007914 -0.244598 -0.003799 0.001364 -0.000689 -0.006308 0.004475 -0.001811 0.005037 -0.275430 -0.037032 -0.001707 -0.000388 0.000320 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 -0.003278 0.011574 0.006158 0.013872 -0.005397 0.061560 -0.001297 0.007096 -0.000623 0.000757 0.000867 0.000096 0.000683 0.000036 -0.000099 0.000496 0.001205 0.000163 0.001504 0.000143 -0.001629 0.412045 -0.010335 -0.003443 -0.004594 -0.009062 -0.002843 -0.002322 0.002735 0.464501 -0.023212 -0.002409 -0.000004 0.000613 0.002046 -0.001504 -0.001090 -0.002604 -0.000014 -0.014836 0.000853 0.001381 -0.000831 0.000831 -0.001588 -0.000947 -0.000340 -0.000105 -0.000774 0.000093 0.000791 -0.001217 -0.001894 -0.000804 0.005368 -0.148840 -0.005479 -0.006818 -0.003733 -0.001595 0.015486 0.008450 0.007490 -0.184403 -0.035581 0.041039 -0.000144 -0.002438 0.003293 -0.004766 -0.004529 -0.005854 -0.001963 -0.017406 -0.001681 0.001656 0.001251 -0.001990 -0.001531 -0.000371 -0.000925 0.000257 0.000090 0.000012 0.000721 -0.000594 -0.001206 -0.000279 -0.003645 -0.230141 0.008879 0.003476 0.006485 0.001884 0.002495 -0.001353 0.002638 -0.321428 0.000667 -0.034838 0.000020 0.000012 0.6619 0.6328 -0.4017 0.7495 -0.5513 0.3664 -0.0104 0.5436 0.8393 -0.0062 0.0016 0.0045 -0.825 0.22 0.606 -0.294 0.078 0.216 -0.275 0.073 0.202 1 C 13 -0.3236 0.2794 0.904 0.8675 -0.2939 0.4013 0.3778 0.9141 -0.1473 -0.0118 -0.0107 0.0225 -1.59 -1.433 3.023 -0.567 -0.511 1.079 -0.53 -0.478 1.008 2 C 13 -0.5486 0.4513 0.7038 0.7427 -0.1237 0.6582 0.3841 0.8838 -0.2673 -0.0068 -0.0051 0.0118 -0.907 -0.682 1.589 -0.323 -0.243 0.567 -0.302 -0.227 0.53 3 C 13 0.6958 -0.5886 -0.4116 0.4625 -0.0713 0.8838 0.5496 0.8052 -0.2226 -0.0116 -0.0085 0.02 -1.55 -1.137 2.687 -0.553 -0.406 0.959 -0.517 -0.379 0.896 4 C 13 0.5933 0.7987 0.1002 0.7942 -0.5606 -0.2344 0.131 -0.2186 0.967 -0.0091 0.002 0.0071 -1.219 0.268 0.951 -0.435 0.096 0.339 -0.407 0.089 0.317 5 C 13 0.7481 -0.5154 0.418 -0.2249 0.3957 0.8904 0.6243 0.7601 -0.1802 -0.0437 -0.0426 0.0863 -1.685 -1.642 3.327 -0.601 -0.586 1.187 -0.562 -0.548 1.11 6 N 14 -0.2666 0.3277 0.9064 0.8848 0.4562 0.0952 -0.3823 0.8273 -0.4116 -0.0019 -0.0012 0.0031 -1.024 -0.636 1.659 -0.365 -0.227 0.592 -0.342 -0.212 0.554 7 H 1 0.8049 -0.5856 -0.096 -0.0154 -0.1823 0.9831 0.5933 0.7898 0.1558 -0.0054 -0.0043 0.0097 -2.897 -2.283 5.18 -1.034 -0.815 1.848 -0.966 -0.762 1.728 8 H 1 0.9256 0.0128 0.3784 -0.3662 -0.2236 0.9033 -0.0961 0.9746 0.2023 -0.0035 -0.0015 0.0049 -1.855 -0.779 2.634 -0.662 -0.278 0.94 -0.619 -0.26 0.879 9 H 1 0.7735 -0.5191 -0.3637 0.6302 0.6914 0.3534 0.068 -0.5026 0.8619 -0.0027 -5.0E-4 0.0032 -1.428 -0.257 1.685 -0.51 -0.092 0.601 -0.476 -0.086 0.562 10 H 1 -0.2067 0.9268 0.3135 0.869 0.0267 0.4941 -0.4496 -0.3746 0.8109 -0.0019 -0.0013 0.0032 -1.009 -0.686 1.695 -0.36 -0.245 0.605 -0.336 -0.229 0.565 11 H 1 0.3804 0.2403 0.8931 -0.2565 0.9552 -0.1477 0.8885 0.1729 -0.425 -0.0013 -0.0 0.0013 -0.174 -0.005 0.179 -0.062 -0.002 0.064 -0.058 -0.002 0.06 12 C 13 -0.1983 0.8457 0.4954 0.6696 -0.2522 0.6986 0.7157 0.4703 -0.5163 -0.0014 0.0 0.0014 -0.188 0.007 0.182 -0.067 0.002 0.065 -0.063 0.002 0.061 13 C 13 0.0481 -0.5413 0.8395 0.016 0.8407 0.5412 0.9987 0.0126 -0.0491 -9.0E-4 -4.0E-4 0.0013 -0.125 -0.049 0.174 -0.045 -0.017 0.062 -0.042 -0.016 0.058 14 C 13 0.4492 -0.3758 0.8105 0.2538 0.9235 0.2876 0.8566 -0.0765 -0.5102 -6.0E-4 -5.0E-4 0.0012 -0.331 -0.29 0.621 -0.118 -0.104 0.222 -0.11 -0.097 0.207 15 H 1 -0.3523 0.9043 0.2411 0.0262 -0.248 0.9684 0.9355 0.3475 0.0637 -5.0E-4 -4.0E-4 0.001 -0.288 -0.24 0.527 -0.103 -0.086 0.188 -0.096 -0.08 0.176 16 H 1 -0.0877 0.8093 -0.5808 -0.2691 0.5421 0.796 0.9591 0.2261 0.1702 -0.0025 -0.0014 0.0038 -0.095 -0.052 0.148 -0.034 -0.019 0.053 -0.032 -0.018 0.049 17 N 14 0.0639 0.9471 0.3144 0.5008 -0.3029 0.8108 0.8632 0.1056 -0.4937 -0.0019 -4.0E-4 0.0024 -0.075 -0.016 0.091 -0.027 -0.006 0.032 -0.025 -0.005 0.03 18 N 14 0.0889 0.5775 0.8115 -0.3604 0.7782 -0.5143 0.9286 0.2468 -0.2773 -0.0033 -0.0018 0.0051 -0.573 -0.305 0.879 -0.205 -0.109 0.314 -0.191 -0.102 0.293 19 B 11 0.0462 0.5333 0.8447 -0.044 0.8458 -0.5316 0.998 0.0126 -0.0626 -0.0046 -0.004 0.0085 -2.436 -2.117 4.553 -0.869 -0.755 1.624 -0.812 -0.706 1.519 20 H 1 0.9386 0.1311 -0.3191 -0.0342 0.9558 0.2921 0.3433 -0.2632 0.9016 -0.0064 -0.0046 0.011 -3.404 -2.477 5.881 -1.214 -0.884 2.098 -1.135 -0.826 1.962 21 H 1 0.8475 -0.4255 0.3172 -0.1328 0.4087 0.903 0.5138 0.8074 -0.2898 -0.3336 -0.3269 0.6604 -12.865 -12.606 25.471 -4.591 -4.498 9.089 -4.291 -4.205 8.496 22 N 14 0.2574 0.7186 -0.6461 0.7145 0.3086 0.6279 0.6506 -0.6232 -0.434 -0.0115 -0.0057 0.0172 -1.542 -0.761 2.303 -0.55 -0.272 0.822 -0.514 -0.254 0.768 23 C 13 -0.0319 0.8771 -0.4793 0.7252 0.3503 0.5928 0.6878 -0.3287 -0.6473 -0.0055 -0.0049 0.0104 -2.909 -2.627 5.535 -1.038 -0.937 1.975 -0.97 -0.876 1.846 24 H 1 0.8391 0.0326 0.5429 0.3926 0.6546 -0.6461 -0.3765 0.7553 0.5365 -0.0061 -0.005 0.0111 -3.238 -2.663 5.901 -1.155 -0.95 2.106 -1.08 -0.888 1.968 25 H 1 -0.1397 -0.3262 0.9349 0.677 0.6576 0.3306 0.7226 -0.6791 -0.1289 -0.0067 -0.0058 0.0126 -3.589 -3.11 6.698 -1.281 -1.11 2.39 -1.197 -1.037 2.234 26 H 1 0.5559 0.6209 -0.5527 -0.4322 0.7838 0.4458 0.71 -0.009 0.7041 -0.0139 -0.0062 0.0201 -1.866 -0.826 2.692 -0.666 -0.295 0.96 -0.622 -0.275 0.898 27 C 13 -0.5165 -0.0295 0.8558 0.1102 0.9888 0.1006 0.8492 -0.1462 0.5075 -0.0069 -0.0059 0.0127 -3.662 -3.124 6.787 -1.307 -1.115 2.422 -1.222 -1.042 2.264 28 H 1 -0.658 0.7024 0.2714 0.4928 0.6742 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0.000018475 0.000189209 0.000165034 -0.000028727 -0.000019307 -0.000196268 -0.000354335 -0.001490405 0.000016366 0.000135944 0.000222694 -0.000162060 -0.000423283 0.000235381 -0.017313431 -0.000345713 0.010651565 -0.002600969 0.007441639 0.010465670 0.161666251 0.022552778 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7540 0.7593 0.7538 0.7546 0.7539 0.7543 0.7540 0.7541 0.7542 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 open 1 1 1 -673.135580835774 -673.135581399134 -0.000000563360 -673.135581446328 -0.000000047193 -673.135581448134 -0.000000001806 -673.135581449188 -0.000000001055 -673.135581449247 -0.000000000059 -673.135581449268 -0.000000000021 -673.135581449257 0.000000000011 -673.135581449 8 0.7540 6.656266075656e+02 -3.726044358984e+03 1.303963335014e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637794 LenY= 1572528453 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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1.49201 1.50548 1.54006 1.55336 1.55868 1.57672 1.59975 1.61719 1.63477 1.66541 1.68032 1.70134 1.70630 1.73788 1.74684 1.76240 1.77554 1.77689 1.78380 1.79306 1.80871 1.81543 1.81913 1.82689 1.83049 1.84791 1.85573 1.86368 1.87292 1.88469 1.89808 1.90258 1.91423 1.91585 1.92004 1.92239 1.93802 1.95868 1.98552 1.99359 1.99975 2.02087 2.02742 2.03460 2.04041 2.04637 2.05793 2.06943 2.07713 2.08063 2.09432 2.10466 2.12674 2.13993 2.14595 2.15919 2.17494 2.20172 2.20952 2.21558 2.23375 2.25524 2.27428 2.31442 2.32829 2.34615 2.35903 2.36161 2.37300 2.37720 2.40103 2.40922 2.41769 2.46918 2.47442 2.47788 2.49292 2.50887 2.51966 2.52869 2.54035 2.59325 2.60624 2.61899 2.67966 2.68838 2.70462 2.71009 2.72267 2.72915 2.73671 2.74581 2.77206 2.78020 2.78783 2.79361 2.84725 2.85365 2.86503 2.90081 2.91474 2.94098 2.96675 2.96931 2.98054 3.00498 3.02044 3.03290 3.04175 3.06303 3.08906 3.13608 3.14919 3.16088 3.19770 3.20485 3.24643 3.29557 3.34922 3.38419 3.38928 3.40480 3.72602 3.74412 2-A. 1.87948063e+00 -6.57508890e-01 1.62584486e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7772 -1.6712 4.1325 6.5339 -105.8070 -84.4307 -98.9275 -3.1916 -9.8900 -1.5637 -9.4186 11.9577 -2.5391 -3.1916 -9.8900 -1.5637 18.9823 -8.5882 20.6783 21.9734 -17.2017 16.4622 24.3542 0.5141 19.1656 -3.5881 -3178.0441 -1495.7167 -613.0660 -25.8424 -65.6713 -25.9317 -34.2042 -40.5559 1.6751 -776.4454 -626.9138 -339.8392 -8.1728 -24.0981 -0.6031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -673.1355814 0.753972 0. 0.75001 5.578E-9 6.233E-6 -7.9505796,6.920133,1.0304466,-6.3101632,-5.2524717,-1.837918 C01 [X(C11H18B1N4)] 2.2794965 -0.1635751 1.1769773 0.000015759 -0.000004851 -0.000012966 -0.000006270 0.000009918 -0.000006072 -0.000006569 -0.000002594 0.000012169 0.000009954 -0.000004748 0.000004535 -0.000007436 0.000015009 -0.000015688 0.000003015 -0.000021151 0.000024315 -0.000000018 0.000000269 0.000002938 -0.000002720 -0.000002557 0.000001119 0.000001126 -0.000004653 0.000004820 -0.000001692 0.000000467 0.000001877 -0.000003224 0.000000306 0.000002492 0.000000743 0.000001425 0.000006601 0.000003448 -0.000001919 0.000001208 0.000000129 0.000006420 -0.000003140 0.000000918 0.000002364 -0.000002974 -0.000001847 0.000002795 0.000000611 -0.000002245 -0.000000071 -0.000003398 -0.000009026 0.000001364 -0.000007258 -0.000008524 0.000015027 0.000002779 0.000001181 -0.000003598 -0.000000387 0.000001983 0.000000372 -0.000000157 0.000003751 0.000003229 0.000003732 -0.000007472 0.000006998 -0.000016342 0.000001038 -0.000002394 0.000004095 0.000004277 0.000000383 0.000000333 0.000004207 -0.000003254 0.000000786 -0.000004616 -0.000004204 -0.000001472 0.000000437 0.000000009 0.000001360 0.000000040 0.000000667 -0.000001922 -0.000000708 -0.000006257 0.000001989 0.000005220 0.000002051 0.000000550 -0.000001259 -0.000004779 -0.000001454 -0.000001726 0.000000906 -0.000002161 0.000008127 -0.000002953 -0.000002920 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.8137,-.9646,-1.2089;1.9068,-1.7908,-.9677;1.9217,-2.5545,.1929;.8437,-2.4669,1.0765;-.2091,-1.6234,.762;-.2097,-.8896,-.3602;2.7651,-3.2122,.4132;.7462,-.3294,-2.0938;2.731,-1.8113,-1.6802;.8154,-3.0492,1.9979;-1.0857,-1.5136,1.4045;-2.5034,1.0017,1.4978;-3.5397,-.7972,.2783;-3.4583,.0283,1.4711;-2.4536,1.7271,2.3173;-4.3982,-1.4943,.2268;-2.7241,-.7574,-.7119;-1.5941,1.1284,.5021;-1.5435,.1496,-.6564;-1.1932,.6746,-1.7139;1.3335,.8608,1.0252;2.3911,2.0714,-.3768;1.3356,2.8143,-1.0231;.4761,2.1782,-1.3122;.9716,3.6085,-.3522;1.7214,3.2959,-1.9332;2.1258,1.6326,.9706;3.0413,1.2165,1.4144;1.8061,2.4862,1.5893;3.2514,1.3314,-1.1626;4.0595,.8127,-.6402;3.4507,1.7234,-2.1634;-4.1945,-.0571,2.2703;-1.0107,1.9534,.5276; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 96 C1[X(C11H18BN4)] 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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.8137,-.9646,-1.2089;1.9068,-1.7908,-.9677;1.9217,-2.5545,.1929;.8437,-2.4669,1.0765;-.2091,-1.6234,.762;-.2097,-.8896,-.3602;2.7651,-3.2122,.4132;.7462,-.3294,-2.0938;2.731,-1.8113,-1.6802;.8154,-3.0492,1.9979;-1.0857,-1.5136,1.4045;-2.5034,1.0017,1.4978;-3.5397,-.7972,.2783;-3.4583,.0283,1.4711;-2.4536,1.7271,2.3173;-4.3982,-1.4943,.2268;-2.7241,-.7574,-.7119;-1.5941,1.1284,.5021;-1.5435,.1496,-.6564;-1.1932,.6746,-1.7139;1.3335,.8608,1.0252;2.3911,2.0714,-.3768;1.3356,2.8143,-1.0231;.4761,2.1782,-1.3122;.9716,3.6085,-.3522;1.7214,3.2959,-1.9332;2.1258,1.6326,.9706;3.0413,1.2165,1.4144;1.806,2.4862,1.5893;3.2514,1.3314,-1.1626;4.0595,.8127,-.6402;3.4507,1.7234,-2.1634;-4.1945,-.0571,2.2703;-1.0107,1.9534,.5276; 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 14 14 11 1 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 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 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 2 2 3 1 1 2 0 1 1 1 0 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 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 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "45_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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 17 18 18 19 21 22 22 22 23 23 23 24 27 27 30 30 2 6 8 3 9 4 7 5 10 6 11 19 14 15 18 14 16 17 33 19 19 34 20 27 23 27 30 24 25 26 34 28 29 31 32 1.3913 1.3317 1.0914 1.3894 1.0897 1.3966 1.092 1.3852 1.0904 1.3408 1.0924 1.7165 1.3638 1.0956 1.3543 1.4529 1.1071 1.2834 1.09 1.4898 1.5175 1.0108 1.2315 1.1074 1.4435 1.4416 1.3803 1.1077 1.1015 1.0995 2.3761 1.0993 1.1017 1.0932 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 13 13 12 12 19 6 6 6 17 17 18 23 23 27 22 22 22 24 24 25 21 21 21 22 22 28 22 22 31 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 17 18 18 18 19 19 19 19 19 19 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 19 19 15 18 18 16 17 17 13 33 33 19 19 34 34 17 18 20 18 20 20 27 30 30 24 25 26 25 26 26 22 28 29 28 29 29 31 32 32 24 121.7894 122.3317 115.8738 118.6603 119.4781 121.8545 119.0612 120.5207 120.4179 118.763 121.4097 119.8266 121.5791 122.5167 115.9041 120.1458 121.4163 118.434 121.2673 121.4983 117.2228 116.0602 125.4624 118.4584 117.4399 120.9639 121.3072 119.5868 121.5544 116.4468 121.7656 104.6911 106.5339 100.6788 113.2466 116.9343 112.9591 116.139 118.4751 118.9187 112.872 109.8811 109.8444 108.4526 107.9209 107.7164 112.951 108.1845 107.7407 109.8348 110.0264 107.9521 116.3 116.2662 118.2267 114.7631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A57 A58 23 23 24 24 34 34 1 1 -1 -2 205.6313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 110.8965 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 18 18 14 14 15 15 16 16 17 17 14 16 13 13 13 12 12 12 34 34 34 12 19 27 27 27 30 30 30 23 23 23 30 30 30 23 23 27 27 22 25 26 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 19 19 19 19 19 19 14 14 14 14 18 18 18 18 14 14 14 14 17 17 19 19 19 19 19 19 19 19 19 34 34 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 34 34 34 3 9 3 9 5 19 5 19 4 7 4 7 5 10 5 10 6 11 6 11 1 19 1 19 17 18 20 17 18 20 13 33 13 33 19 34 19 34 12 33 12 33 19 19 6 18 20 6 17 20 6 17 20 24 24 24 25 26 24 25 26 21 28 29 21 28 29 31 32 31 32 18 18 18 -0.0007 -179.0487 179.1387 0.0906 -0.1453 179.1336 -179.3371 -0.0582 -0.0608 -179.9087 178.9635 -0.8844 0.2599 179.9648 -179.892 -0.187 -0.4141 179.5189 179.8762 -0.1908 0.3573 -178.9429 -179.5799 1.1199 120.4841 -119.2869 -1.2495 -60.225 60.004 178.0414 173.4851 -0.419 -5.2411 -179.1452 -3.3321 171.2118 177.8923 -7.5638 -172.7138 1.1682 5.6651 179.5471 2.9955 -178.661 104.9233 -10.7233 -144.7066 -103.3945 11.1525 146.9914 82.3522 -163.1008 -27.2619 -176.6635 -2.132 -72.7757 48.4124 166.7411 78.742 -160.0699 -41.7412 67.67 -171.4642 -52.7643 -83.7155 37.1502 155.8501 177.8149 31.4877 -31.4667 -177.794 -80.1768 172.7769 84.0781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00122 0.00171 0.00184 0.00269 0.00495 0.00600 0.00664 0.00818 0.00969 0.01247 0.01312 0.01690 0.01787 0.01819 0.02064 0.02161 0.02238 0.02469 0.02605 0.02701 0.02939 0.03014 0.03111 0.03153 0.03280 0.03557 0.04484 0.05109 0.06012 0.06040 0.06176 0.06982 0.07524 0.10200 0.10393 0.10486 0.10766 0.11345 0.11503 0.11798 0.12032 0.12459 0.12627 0.12979 0.13129 0.13226 0.13934 0.14990 0.15779 0.15976 0.16857 0.17236 0.17764 0.18167 0.18837 0.19597 0.19828 0.20766 0.21009 0.21098 0.21195 0.21353 0.25209 0.29279 0.29678 0.31564 0.32398 0.32665 0.33853 0.33918 0.34040 0.34610 0.34743 0.35630 0.36168 0.36519 0.36574 0.36700 0.36949 0.36978 0.37021 0.37259 0.39585 0.39812 0.44478 0.45488 0.45668 0.47615 0.48854 0.51031 0.53724 0.54315 0.57469 0.67929 0.90017 Angle between quadratic step and forces= 75.44 degrees. 1 2 0.00083923 0.00000089 0.00000028 0.00000003 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 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 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 2.62912 2.51656 2.06239 2.62564 2.05916 2.63921 2.06358 2.61763 2.06060 2.53367 2.06436 3.24377 2.57722 2.07030 2.55934 2.74563 2.09210 2.42535 2.05978 2.81529 2.86772 1.91015 2.32728 2.09269 2.72773 2.72432 2.60842 2.09332 2.08155 2.07784 4.49016 2.07728 2.08192 2.06579 2.06571 2.12563 2.13509 2.02238 2.07101 2.08529 2.12676 2.07801 2.10348 2.10169 2.07281 2.11900 2.09137 2.12196 2.13832 2.02291 2.09694 2.11911 2.06706 2.11651 2.12055 2.04592 2.02563 2.18973 2.06749 2.04971 2.11122 2.11721 2.08718 2.12152 2.03238 2.12521 1.82721 1.85937 1.75718 1.97653 2.04089 1.97151 2.02701 2.06778 2.07552 1.96999 1.91779 1.91715 1.89286 1.88358 1.88001 1.97137 1.88818 1.88043 1.91698 1.92032 1.88412 2.02982 2.02923 2.06345 2.00299 3.58894 1.93551 -0.00001 -3.12499 3.12656 0.00158 -0.00254 3.12647 -3.13002 -0.00102 -0.00106 -3.14000 3.12350 -0.01544 0.00454 3.14098 -3.13971 -0.00326 -0.00723 3.13320 3.13943 -0.00333 0.00624 -3.12314 -3.13426 0.01955 2.10284 -2.08195 -0.02181 -1.05112 1.04727 3.10741 3.02789 -0.00731 -0.09147 -3.12667 -0.05816 2.98821 3.10481 -0.13201 -3.01442 0.02039 0.09887 3.13369 0.05228 -3.11822 1.83126 -0.18716 -2.52561 -1.80458 0.19465 2.56548 1.43732 -2.84665 -0.47581 -3.08336 -0.03721 -1.27018 0.84496 2.91018 1.37431 -2.79375 -0.72852 1.18106 -2.99262 -0.92091 -1.46111 0.64839 2.72010 3.10346 0.54956 -0.54920 -3.10309 -1.39935 3.01553 1.46744 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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2.06780 2.07542 1.96999 1.91776 1.91711 1.89286 1.88362 1.88002 1.97138 1.88815 1.88046 1.91699 1.92031 1.88411 2.02981 2.02922 2.06341 2.00335 3.58880 1.93528 0.00002 -3.12495 3.12656 0.00158 -0.00262 3.12592 -3.13008 -0.00154 -0.00103 -3.13997 3.12353 -0.01541 0.00449 3.14093 -3.13975 -0.00331 -0.00723 3.13323 3.13943 -0.00329 0.00631 -3.12262 -3.13423 0.02003 2.10389 -2.08090 -0.02079 -1.05054 1.04786 3.10797 3.02805 -0.00729 -0.09125 -3.12660 -0.05842 2.98860 3.10460 -0.13156 -3.01450 0.02047 0.09882 3.13379 0.05221 -3.11827 1.83123 -0.18712 -2.52572 -1.80447 0.19478 2.56576 1.43673 -2.84721 -0.47623 -3.08308 -0.03627 -1.26957 0.84555 2.91075 1.37474 -2.79332 -0.72813 1.18178 -2.99192 -0.92023 -1.46026 0.64923 2.72091 3.10299 0.54918 -0.54981 -3.10361 -1.40096 3.01370 1.46520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.003633 0.000839 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.681962e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 330 A 314 A 314 526 330 59 58 1083.3464816783 34 34 34 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 -0.0276467229 0.000000 1.391270 0.000000 2.391736 1.389428 0.000000 2.735096 2.401289 1.396610 0.000000 2.316128 2.738058 2.393962 1.385190 0.000000 1.331706 2.379314 2.760581 2.379400 1.340761 0.000000 3.389820 2.159642 1.092001 2.165020 3.389962 3.852581 0.000000 1.091371 2.179645 3.400280 3.824796 3.277541 2.057429 4.321090 0.000000 2.148259 1.089659 2.171622 3.404598 3.826722 3.352622 2.519171 2.511306 0.000000 3.824861 3.401485 2.174134 1.090420 2.147157 3.357929 2.517797 4.913722 4.327936 0.000000 3.277050 3.828781 3.405287 2.176913 1.092414 2.066576 4.323979 4.122630 4.916453 2.514887 0.000000 4.711221 5.772921 5.824957 4.838495 3.563143 3.505651 6.832995 5.023034 6.738798 5.260620 2.888744 0.000000 4.603433 5.674838 5.737753 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5.478527 5.638236 4.939105 4.558884 6.409101 5.811079 4.387573 7.496248 6.028157 3.819221 4.660756 4.815483 1.784267 2.092826 2.674624 3.206628 2.392820 3.615362 1.101705 1.780071 0.000000 3.349088 3.405069 4.325015 5.023733 4.940646 4.190028 4.833660 3.146734 3.227324 5.925672 5.787468 6.348562 7.261280 7.324947 6.694280 8.272382 6.346087 5.127509 4.964285 4.526598 2.947257 1.380317 2.426666 2.905495 3.322590 2.606502 2.430672 2.588109 3.315973 0.000000 3.743998 3.394094 4.074561 4.903479 5.110909 4.604622 4.357171 3.794187 3.119644 5.691973 6.005457 6.904932 7.821948 7.847942 7.211315 8.809491 6.963277 5.776449 5.642120 5.363120 3.194797 2.106516 3.401857 3.893216 4.175514 3.647581 2.646887 2.328311 3.584591 1.093169 0.000000 3.884619 4.020353 5.117655 5.903556 5.757842 4.845413 5.609762 3.396108 3.639490 6.858562 6.617163 7.026805 7.821784 7.988540 7.411936 8.813182 6.810936 5.736596 5.448817 4.782016 3.923461 2.106103 2.638876 3.127217 3.602737 2.348598 3.403698 3.636630 4.167647 1.093126 1.876245 0.000000 6.165295 7.121577 6.925355 5.711007 4.540031 4.846738 7.863823 6.597715 8.163745 5.841761 3.540558 2.139551 2.223714 1.089987 2.493242 2.506550 3.397988 3.360665 3.954302 5.041581 5.740381 7.409993 7.047999 6.296469 6.855870 7.994379 6.670102 7.396720 6.552782 8.315941 8.795243 9.015369 0.000000 3.854707 4.976663 5.388135 4.824838 3.673009 3.084192 6.399479 3.894802 5.748725 5.524781 3.576969 2.018753 3.744875 3.253781 2.310048 4.842796 3.438129 1.010806 2.222540 2.587100 2.633784 3.521905 2.941250 2.376088 2.728130 3.914318 3.183768 4.212837 3.056971 4.626996 5.326505 5.215152 4.149238 0.000000 C11H18BN4(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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.8304,-1.1077,-1.0837;1.6473,-2.1511,-.6597;1.2473,-2.9082,.4345;.0437,-2.5974,1.071;-.7151,-1.5453,.585;-.3161,-.8206,-.4702;1.8659,-3.7333,.7939;1.0929,-.4666,-1.927;2.5854,-2.3431,-1.1799;-.3072,-3.1666,1.9324;-1.6691,-1.2544,1.0305;-2.5177,1.5059,.9546;-3.611,-.0199,-.5533;-3.6243,.7605,.6722;-2.4997,2.1979,1.8038;-4.5629,-.516,-.8243;-2.6075,-.1492,-1.3429;-1.4056,1.4414,.1843;-1.306,.4827,-.9878;-.6302,.9277,-1.9163;1.2138,.5477,1.305;2.7821,1.5129,.2285;2.0729,2.4696,-.5871;1.185,2.0349,-1.087;1.7434,3.3187,.0324;2.7409,2.8634,-1.3666;2.1414,1.1318,1.4625;2.8298,.5256,2.0684;1.8781,2.0298,2.0439;3.621,.6109,-.3943;4.1684,-.0729,.2598;4.1127,.958,-1.3068;-4.5196,.8296,1.2901;-.6836,2.1217,.3782; 0.7018236 0.4010928 0.3067995 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= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -673.135581449269 -673.135581449 1 0.7540 6.656266077016e+02 -3.726044358479e+03 1.303963334373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572637794 LenY= 1572528453 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. 0.7540 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10252 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.99D-14 1.00D-09 XBig12= 1.69D+02 2.60D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.99D-14 1.00D-09 XBig12= 1.81D+01 8.96D-01. 102 vectors produced by pass 2 Test12= 2.99D-14 1.00D-09 XBig12= 4.00D-01 1.20D-01. 102 vectors produced by pass 3 Test12= 2.99D-14 1.00D-09 XBig12= 6.26D-03 1.02D-02. 102 vectors produced by pass 4 Test12= 2.99D-14 1.00D-09 XBig12= 6.53D-05 7.44D-04. 102 vectors produced by pass 5 Test12= 2.99D-14 1.00D-09 XBig12= 6.70D-07 9.23D-05. 102 vectors produced by pass 6 Test12= 2.99D-14 1.00D-09 XBig12= 5.96D-09 8.82D-06. 54 vectors produced by pass 7 Test12= 2.99D-14 1.00D-09 XBig12= 4.56D-11 5.57D-07. 4 vectors produced by pass 8 Test12= 2.99D-14 1.00D-09 XBig12= 3.96D-13 4.31D-08. 3 vectors produced by pass 9 Test12= 2.99D-14 1.00D-09 XBig12= 4.46D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 775 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.84 Bohr**3. 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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) 0 2-A -673.1355814 0.753972 0. 0.75001 2.488E-9 6.235E-6 0.2870499 0.3043645 -672.831217 -672.8302728 -672.8964419 -7.9505818,6.9201343,1.0304476,-6.3101692,-5.2524687,-1.8379156 C01 [X(C11H18B1N4)] 2.2794969 -0.1635758 1.1769766 0.204361 -0.2153336 0.1446284 0.0679102 0.222528 -0.1978024 -0.1655334 0.043911 0.1600646 -0.0125838 0.1556592 -0.227217 0.0496178 -0.2392223 0.1341133 -0.0605752 0.1103256 -0.1461586 0.1509954 -0.054754 -0.0644589 -0.10532 0.0550114 -0.0811848 -0.0600619 -0.166524 0.1388027 -0.3232848 -0.0477236 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AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.8137,-.9646,-1.2089;1.9068,-1.7908,-.9677;1.9217,-2.5545,.1929;.8437,-2.4669,1.0765;-.2091,-1.6234,.762;-.2097,-.8896,-.3602;2.7651,-3.2122,.4132;.7462,-.3294,-2.0938;2.731,-1.8113,-1.6802;.8154,-3.0492,1.9979;-1.0857,-1.5136,1.4045;-2.5034,1.0017,1.4978;-3.5397,-.7972,.2783;-3.4583,.0283,1.4711;-2.4536,1.7271,2.3173;-4.3982,-1.4943,.2268;-2.7241,-.7574,-.7119;-1.5941,1.1284,.5021;-1.5435,.1496,-.6564;-1.1932,.6746,-1.7139;1.3335,.8608,1.0252;2.3911,2.0714,-.3768;1.3356,2.8143,-1.0231;.4761,2.1782,-1.3122;.9716,3.6085,-.3522;1.7214,3.2959,-1.9332;2.1258,1.6326,.9706;3.0413,1.2165,1.4144;1.8061,2.4862,1.5893;3.2514,1.3314,-1.1626;4.0595,.8127,-.6402;3.4507,1.7234,-2.1634;-4.1945,-.0571,2.2703;-1.0107,1.9534,.5276; Gaussian 16 23-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H18BN4)] 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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.8137,-.9646,-1.2089;1.9068,-1.7908,-.9677;1.9217,-2.5545,.1929;.8437,-2.4669,1.0765;-.2091,-1.6234,.762;-.2097,-.8896,-.3602;2.7651,-3.2122,.4132;.7462,-.3294,-2.0938;2.731,-1.8113,-1.6802;.8154,-3.0492,1.9979;-1.0857,-1.5136,1.4045;-2.5034,1.0017,1.4978;-3.5397,-.7972,.2783;-3.4583,.0283,1.4711;-2.4536,1.7271,2.3173;-4.3982,-1.4943,.2268;-2.7241,-.7574,-.7119;-1.5941,1.1284,.5021;-1.5435,.1496,-.6564;-1.1932,.6746,-1.7139;1.3335,.8608,1.0252;2.3911,2.0714,-.3768;1.3356,2.8143,-1.0231;.4761,2.1782,-1.3122;.9716,3.6085,-.3522;1.7214,3.2959,-1.9332;2.1258,1.6326,.9706;3.0413,1.2165,1.4144;1.806,2.4862,1.5893;3.2514,1.3314,-1.1626;4.0595,.8127,-.6402;3.4507,1.7234,-2.1634;-4.1945,-.0571,2.2703;-1.0107,1.9534,.5276; chk=45_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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 14 14 11 1 1 14 12 1 1 1 12 1 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 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 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 2 2 3 1 1 2 0 1 1 1 0 1 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 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 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "45_TMA_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 846 A 748 A 748 1122 846 59 58 1083.3464816783 34 34 34 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 -0.0276467229 0.000000 1.391270 0.000000 2.391736 1.389428 0.000000 2.735096 2.401289 1.396610 0.000000 2.316128 2.738058 2.393962 1.385190 0.000000 1.331706 2.379314 2.760581 2.379400 1.340761 0.000000 3.389820 2.159642 1.092001 2.165020 3.389962 3.852581 0.000000 1.091371 2.179645 3.400280 3.824796 3.277541 2.057429 4.321090 0.000000 2.148259 1.089659 2.171622 3.404598 3.826722 3.352622 2.519171 2.511306 0.000000 3.824861 3.401485 2.174134 1.090420 2.147157 3.357929 2.517797 4.913722 4.327936 0.000000 3.277050 3.828781 3.405287 2.176913 1.092414 2.066576 4.323979 4.122630 4.916453 2.514887 0.000000 4.711221 5.772921 5.824957 4.838495 3.563143 3.505651 6.832995 5.023034 6.738798 5.260620 2.888744 0.000000 4.603433 5.674838 5.737753 4.758011 3.465436 3.391841 6.752813 4.920749 6.647199 5.195710 2.793466 2.407739 0.000000 5.139888 6.167792 6.103209 4.988880 3.713275 3.840475 7.095848 5.523936 7.184886 5.292786 2.830393 1.363808 1.452927 0.000000 5.509490 6.494620 6.479791 5.477290 4.322294 4.364679 7.433478 5.824538 7.441793 5.796662 3.634004 1.095558 3.421884 2.147375 0.000000 5.431960 6.424039 6.408328 5.398649 4.225147 4.272437 7.368803 5.762542 7.386688 5.721576 3.515674 3.381649 1.107091 2.179436 4.304497 0.000000 3.578514 4.751655 5.062729 4.341587 3.040929 2.542250 6.117415 3.759679 5.639675 5.012323 2.781203 2.833003 1.283442 2.433507 3.927069 2.055975 0.000000 3.620168 4.789394 5.100926 4.381572 3.091548 2.594605 6.152291 3.786908 5.666619 5.049275 2.837681 1.354342 2.746526 2.371560 2.095707 3.849336 2.511374 0.000000 2.665144 3.970706 4.476687 3.943013 2.633586 1.716530 5.568622 2.745521 4.812937 4.779366 2.687564 2.507628 2.398921 2.864883 3.487094 3.410567 1.489789 1.517530 0.000000 2.640048 4.030542 4.875016 4.669520 3.518434 2.290552 5.941413 2.216636 4.645461 5.628467 3.811085 3.484082 3.411901 3.961403 4.352821 4.329309 2.323431 2.297306 1.231543 0.000000 2.931454 3.366220 3.564047 3.363890 2.935962 2.713762 4.360385 3.389647 4.051209 4.062369 3.410872 3.868464 5.201429 4.883997 4.094170 6.247925 4.701067 2.985957 3.407466 3.731202 0.000000 3.521096 3.937117 4.684430 5.010273 4.659329 3.941077 5.355451 3.379053 4.109774 5.860343 5.302213 5.349238 6.620589 6.465630 5.554065 7.692430 5.854865 4.188478 4.387778 4.072612 2.133020 0.000000 3.819347 4.640784 5.535902 5.704517 5.026522 4.067749 6.358106 3.372996 4.876012 6.616563 5.521499 4.937489 6.205285 6.079857 5.167072 7.280369 5.416223 3.708375 3.940151 3.383892 2.830539 1.443452 0.000000 3.162588 4.233064 5.172366 5.236198 4.384478 3.284504 6.105172 2.640451 4.597422 6.196643 4.842405 4.261177 5.244907 5.277127 4.686128 6.294024 4.383970 2.946111 2.936675 2.282256 2.816786 2.133914 1.107738 0.000000 4.655359 5.514214 6.259586 6.242446 5.477970 4.650629 7.094010 4.311751 5.850964 7.062126 5.792614 4.721614 6.337143 5.980470 4.732653 7.430249 5.731357 3.669282 4.287464 3.892071 3.094923 2.092433 1.101508 1.792437 0.000000 4.415914 5.180839 6.227925 6.560337 5.932099 4.870495 6.996434 3.757613 5.212165 7.518998 6.492377 5.906272 7.023030 7.006811 6.161046 8.066058 6.138644 4.649881 4.710509 3.926068 3.851282 2.090481 1.099543 1.784839 1.777481 0.000000 3.635518 3.940152 4.263544 4.296578 4.012023 3.686000 4.918473 3.891411 4.387880 4.969123 4.516659 4.701591 6.203255 5.831466 4.774209 7.272745 5.662470 3.782949 4.278990 4.374897 1.107403 1.441649 2.448557 2.868812 2.643154 3.370731 0.000000 4.074437 4.000707 4.118923 4.302418 4.365252 4.260712 4.548829 4.468220 4.340579 4.846812 4.948280 5.549456 6.975307 6.607553 5.591928 8.006558 6.454205 4.725090 5.142646 5.292551 1.787314 2.088573 3.376948 3.865173 3.623077 4.156015 1.099252 0.000000 4.552252 4.984162 5.231804 5.071712 4.651237 4.388592 5.897027 4.755684 5.478527 5.638236 4.939105 4.558884 6.409101 5.811079 4.387573 7.496248 6.028157 3.819221 4.660756 4.815483 1.784267 2.092826 2.674624 3.206628 2.392820 3.615362 1.101705 1.780071 0.000000 3.349088 3.405069 4.325015 5.023733 4.940646 4.190028 4.833660 3.146734 3.227324 5.925672 5.787468 6.348562 7.261280 7.324947 6.694280 8.272382 6.346087 5.127509 4.964285 4.526598 2.947257 1.380317 2.426666 2.905495 3.322590 2.606502 2.430672 2.588109 3.315973 0.000000 3.743998 3.394094 4.074561 4.903479 5.110909 4.604622 4.357171 3.794187 3.119644 5.691973 6.005457 6.904932 7.821948 7.847942 7.211315 8.809491 6.963277 5.776449 5.642120 5.363120 3.194797 2.106516 3.401857 3.893216 4.175514 3.647581 2.646887 2.328311 3.584591 1.093169 0.000000 3.884619 4.020353 5.117655 5.903556 5.757842 4.845413 5.609762 3.396108 3.639490 6.858562 6.617163 7.026805 7.821784 7.988540 7.411936 8.813182 6.810936 5.736596 5.448817 4.782016 3.923461 2.106103 2.638876 3.127217 3.602737 2.348598 3.403698 3.636630 4.167647 1.093126 1.876245 0.000000 6.165295 7.121577 6.925355 5.711007 4.540031 4.846738 7.863823 6.597715 8.163745 5.841761 3.540558 2.139551 2.223714 1.089987 2.493242 2.506550 3.397988 3.360665 3.954302 5.041581 5.740381 7.409993 7.047999 6.296469 6.855870 7.994379 6.670102 7.396720 6.552782 8.315941 8.795243 9.015369 0.000000 3.854707 4.976663 5.388135 4.824838 3.673009 3.084192 6.399479 3.894802 5.748725 5.524781 3.576969 2.018753 3.744875 3.253781 2.310048 4.842796 3.438129 1.010806 2.222540 2.587100 2.633784 3.521905 2.941250 2.376088 2.728130 3.914318 3.183768 4.212837 3.056971 4.626996 5.326505 5.215152 4.149238 0.000000 C11H18BN4(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 0 198.95549999999997 AuxInfo=1/0/N:3,2,4,14,12,13,1,5,19,18,17,6;30,23,27,22/E:(2,3)(7,8);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.4,11.2;1.3/rA:34nC3C3C3C3C3NHHHHHC3C3C3HHN2NB4HHNCHHHCHHC3HHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s13;s12;s6s17s18;s19;;;s22;s23;s23;s23;s21s22;s27;s27;s22;s30;s30;s14;s18;/rC:.8304,-1.1077,-1.0837;1.6473,-2.1511,-.6597;1.2473,-2.9082,.4345;.0437,-2.5974,1.071;-.7151,-1.5453,.585;-.3161,-.8206,-.4702;1.8659,-3.7333,.7939;1.0929,-.4666,-1.927;2.5854,-2.3431,-1.1799;-.3072,-3.1666,1.9324;-1.6691,-1.2544,1.0305;-2.5177,1.5059,.9546;-3.611,-.0199,-.5533;-3.6243,.7605,.6722;-2.4997,2.1979,1.8038;-4.5629,-.516,-.8243;-2.6075,-.1492,-1.3429;-1.4056,1.4414,.1843;-1.306,.4827,-.9878;-.6302,.9277,-1.9163;1.2138,.5477,1.305;2.7821,1.5129,.2285;2.0729,2.4696,-.5871;1.185,2.0349,-1.087;1.7434,3.3187,.0324;2.7409,2.8634,-1.3666;2.1414,1.1318,1.4625;2.8298,.5256,2.0684;1.8781,2.0298,2.0439;3.621,.6109,-.3943;4.1684,-.0729,.2598;4.1127,.958,-1.3068;-4.5196,.8296,1.2901;-.6836,2.1217,.3782; 0.7018236 0.4010928 0.3067995 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= 838 838 838 838 838 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -673.517824331467 -673.687324612241 -0.169500280773 -673.863192298941 -0.175867686700 -673.863481923762 -0.000289624821 -673.863545752852 -0.000063829090 -673.863562653729 -0.000016900877 -673.863563879406 -0.000001225677 -673.863564203674 -0.000000324268 -673.863564297599 -0.000000093926 -673.863564316988 -0.000000019389 -673.863564322878 -0.000000005889 -673.863564324093 -0.000000001215 -673.863564324284 -0.000000000191 -673.863564324349 -0.000000000065 -673.863564324 14 0.7548 6.700842285894e+02 -3.731871789046e+03 1.304605161177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571414306 LenY= 1570697744 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. 0.7548 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 C C C C C N H H H H H C C C H H N N B H H N C H H H C H H C H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 14 14 11 1 1 14 13 1 1 1 13 1 1 13 1 1 1 1 0.00617 0.00447 0.00053 -0.00018 0.00088 0.00075 -0.00014 0.00030 0.00036 0.00001 -0.00010 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00012 -0.00007 0.00036 0.00015 0.00665 0.04162 -0.00426 0.00651 0.00078 0.00178 -0.00397 0.00132 0.00123 0.09349 -0.00558 -0.00538 0.00000 0.00000 6.93916 5.02931 0.59402 -0.20553 0.98771 0.24162 -0.63186 1.32488 1.62372 0.03003 -0.42495 -0.00654 0.00416 -0.00927 0.00466 -0.01159 -0.03722 -0.02194 0.51748 0.69164 29.71789 13.44863 -4.79020 29.08566 3.50062 7.97216 -4.46823 5.90088 5.49771 105.09922 -24.95220 -24.05596 0.00537 0.00901 2.47607 1.79458 0.21196 -0.07334 0.35244 0.08621 -0.22546 0.47275 0.57938 0.01071 -0.15163 -0.00233 0.00148 -0.00331 0.00166 -0.00413 -0.01328 -0.00783 0.18465 0.24679 10.60408 4.79881 -1.70926 10.37849 1.24911 2.84466 -1.59438 2.10558 1.96172 37.50201 -8.90357 -8.58377 0.00192 0.00322 2.31466 1.67760 0.19814 -0.06856 0.32947 0.08059 -0.21077 0.44193 0.54161 0.01002 -0.14175 -0.00218 0.00139 -0.00309 0.00155 -0.00386 -0.01241 -0.00732 0.17261 0.23070 9.91282 4.48598 -1.59784 9.70193 1.16768 2.65923 -1.49044 1.96832 1.83384 35.05733 -8.32316 -8.02421 0.00179 0.00301 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 0.005394 0.002983 -0.003136 0.000276 -0.000097 0.001381 -0.001037 0.004544 -0.003258 0.000013 0.001523 0.001238 0.000851 0.000879 0.000893 0.000591 0.001477 0.002241 0.002433 0.002702 0.003308 0.052300 -0.005631 0.004065 -0.000644 -0.006297 -0.007118 -0.006511 -0.001658 0.107145 -0.007456 -0.012300 0.000566 0.003085 -0.000554 0.002763 0.002524 0.000433 -0.000674 -0.005287 0.002227 -0.003475 0.007464 0.000355 -0.000732 -0.000616 -0.000327 -0.000417 -0.000476 -0.000281 -0.000812 -0.001654 -0.001290 -0.001645 -0.004401 0.126783 0.007303 -0.001465 0.006969 0.006349 -0.006749 -0.004861 -0.005121 0.108979 0.016892 -0.024748 -0.000291 -0.001343 -0.004840 -0.005746 0.000612 -0.000709 0.000771 0.003906 -0.001190 -0.001069 -0.004206 -0.000368 -0.000791 -0.000622 -0.000524 -0.000462 -0.000417 -0.000310 -0.000665 -0.000587 -0.001144 -0.001057 0.001093 -0.179082 -0.001673 -0.002600 -0.006325 -0.000052 0.013867 0.011372 0.006779 -0.216124 -0.009436 0.037047 -0.000275 -0.001742 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 0.006139 0.004950 0.006739 0.000870 0.003873 0.005920 0.000607 0.004082 0.003482 0.000860 0.000711 -0.000322 0.000018 0.000053 -0.000381 0.000124 0.000248 -0.000669 0.000284 -0.000023 0.001709 0.462111 -0.013735 -0.007143 -0.007661 -0.003443 -0.000869 0.000719 -0.001800 0.530036 -0.008570 0.035399 -0.000015 -0.001485 -0.000593 -0.002757 0.004534 -0.001303 0.002181 0.007634 0.000235 0.005422 -0.000152 -0.000590 -0.000738 -0.000360 0.000127 -0.000233 -0.000534 0.000075 0.000389 0.000410 0.000419 0.001812 -0.008383 0.290234 0.004953 0.004756 0.000954 0.002289 -0.013632 -0.003289 -0.006927 0.327983 0.042468 -0.021870 -0.000169 -0.000728 -0.001759 -0.002490 0.006117 -0.000908 0.003518 0.006979 -0.001124 0.001756 0.002687 -0.000674 0.000111 -0.000013 -0.000071 0.000095 0.000146 0.000006 0.000409 -0.000421 -0.000206 -0.000130 -0.001927 0.317947 -0.009033 -0.002987 -0.001074 -0.008214 -0.003380 -0.003811 0.004078 0.324855 -0.029687 -0.013004 0.000008 0.000201 -0.2639 0.5612 0.7845 -0.4769 0.631 -0.6119 0.8384 0.5356 -0.1012 -0.0059 -0.0035 0.0094 -0.792 -0.468 1.26 -0.282 -0.167 0.45 -0.264 -0.156 0.42 1 C 13 0.1985 0.151 0.9684 -0.6911 0.7222 0.029 0.695 0.675 -0.2477 -0.0067 -0.0021 0.0088 -0.899 -0.278 1.177 -0.321 -0.099 0.42 -0.3 -0.093 0.393 2 C 13 0.8544 -0.5118 -0.09 -0.2215 -0.5152 0.8279 0.4701 0.6874 0.5536 -0.0076 -0.0044 0.0121 -1.027 -0.591 1.618 -0.366 -0.211 0.577 -0.342 -0.197 0.54 3 C 13 0.5021 0.1609 0.8497 -0.5871 0.7849 0.1983 0.635 0.5984 -0.4885 -0.0017 -4.0E-4 0.0021 -0.221 -0.06 0.281 -0.079 -0.021 0.1 -0.074 -0.02 0.094 4 C 13 -0.5325 0.7911 -0.3009 -0.6421 -0.1459 0.7526 0.5515 0.594 0.5857 -0.0046 -0.0018 0.0064 -0.62 -0.238 0.858 -0.221 -0.085 0.306 -0.207 -0.079 0.286 5 C 13 -0.2705 0.9084 -0.3189 0.7626 0.0 -0.6468 0.5876 0.4182 0.6927 -0.0095 -0.0051 0.0146 -0.366 -0.196 0.563 -0.131 -0.07 0.201 -0.122 -0.066 0.188 6 N 14 -0.5123 0.3039 0.8033 0.8474 0.0265 0.5304 0.1399 0.9523 -0.2711 -0.0018 -9.0E-4 0.0026 -0.942 -0.465 1.407 -0.336 -0.166 0.502 -0.314 -0.155 0.469 7 H 1 -0.5007 0.8112 0.302 -0.2904 -0.4861 0.8242 0.8155 0.325 0.4789 -0.0053 -0.004 0.0094 -2.849 -2.142 4.991 -1.017 -0.764 1.781 -0.95 -0.715 1.665 8 H 1 0.5594 -0.3116 0.7681 0.7849 -0.0987 -0.6117 0.2664 0.9451 0.1894 -0.0054 -0.0036 0.009 -2.885 -1.909 4.793 -1.029 -0.681 1.71 -0.962 -0.637 1.599 9 H 1 0.4401 0.1843 0.8788 -0.689 0.697 0.1988 0.5759 0.693 -0.4337 -8.0E-4 -7.0E-4 0.0015 -0.429 -0.367 0.796 -0.153 -0.131 0.284 -0.143 -0.122 0.265 10 H 1 0.346 -0.6221 0.7023 -0.0168 0.7443 0.6676 0.9381 0.2427 -0.2471 -0.0013 -6.0E-4 0.0019 -0.668 -0.346 1.014 -0.238 -0.123 0.362 -0.223 -0.115 0.338 11 H 1 0.236 0.6403 0.731 0.0026 0.7518 -0.6594 0.9717 -0.1575 -0.1758 -7.0E-4 -6.0E-4 0.0014 -0.101 -0.081 0.182 -0.036 -0.029 0.065 -0.034 -0.027 0.061 12 C 13 -0.0895 0.298 0.9504 0.0174 0.9545 -0.2977 0.9958 0.0101 0.0906 -6.0E-4 -3.0E-4 9.0E-4 -0.075 -0.041 0.116 -0.027 -0.015 0.041 -0.025 -0.014 0.039 13 C 13 0.1514 -0.5585 0.8155 0.0691 0.829 0.5549 0.9861 0.0277 -0.1641 -6.0E-4 -3.0E-4 9.0E-4 -0.076 -0.047 0.123 -0.027 -0.017 0.044 -0.026 -0.016 0.041 14 C 13 0.2603 -0.2711 0.9267 0.3099 0.9324 0.1858 0.9145 -0.2388 -0.3267 -6.0E-4 -6.0E-4 0.0012 -0.325 -0.306 0.631 -0.116 -0.109 0.225 -0.108 -0.102 0.211 15 H 1 -0.1117 0.2357 0.9654 -0.1134 0.9621 -0.248 0.9873 0.1371 0.0807 -3.0E-4 -3.0E-4 6.0E-4 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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)|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) GINC-NODO01 NSF 2024-07-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-673.8635643 S2=0.75482 S2-1=0. S2A=0.750014 RMSD=9.523e-09 Dipole=2.2381581,-0.1396161,1.159675 Quadrupole=-7.6905624,6.743201,0.9473615,-6.3716689,-5.363581,-2.0286592 PG=C01 [X(C11H18B1N4)] 0 0.8137146905 -0.9646094552 -1.2089046998 0 1.9067997791 -1.7908289306 -0.9677451995 0 1.9217069784 -2.5544614768 0.1929245633 0 0.8436793272 -2.4668700784 1.0764981618 0 -0.2090913685 -1.6233655953 0.7619721478 0 -0.209729058 -0.8895633114 -0.3601575024 0 2.7651043278 -3.2121949447 0.4132282377 0 0.74615465 -0.3294101095 -2.0938041576 0 2.7309946824 -1.8113108429 -1.6802337244 0 0.8153822448 -3.0492364329 1.9979453862 0 -1.0857170826 -1.5135621504 1.4044968708 0 -2.503375232 1.0016679368 1.4978044693 0 -3.5396683303 -0.7972182686 0.2782509871 0 -3.4583120738 0.0283473411 1.4710712587 0 -2.4535907157 1.7270728454 2.3172894939 0 -4.3982234498 -1.4942755559 0.2268328895 0 -2.7240566258 -0.7574145412 -0.7119089243 0 -1.5940584747 1.128366254 0.5021471261 0 -1.5434785479 0.1495747816 -0.6564320194 0 -1.1931991146 0.6746252316 -1.7139410679 0 1.3335251469 0.8607682851 1.0251984563 0 2.3910896041 2.0714419093 -0.3768007315 0 1.3356470327 2.8143420582 -1.0230928157 0 0.4760937017 2.1782081193 -1.3122038598 0 0.9715686489 3.608528011 -0.3522457876 0 1.7214115219 3.2958809287 -1.9332035116 0 2.1257603371 1.6325968487 0.9705550276 0 3.0412940847 1.2164849879 1.4144052479 0 1.806050408 2.4862224578 1.5893143894 0 3.2514287027 1.3314304535 -1.1625965937 0 4.0595123848 0.8127052889 -0.6401571203 0 3.4506855296 1.7234470422 -2.1633687218 0 -4.1945130128 -0.0570905179 2.2703090414 0 -1.0106729068 1.9534379307 0.5275780325