Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 13-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 55 56 310 (5D, 7F) def2SVP 99 99 C1[X(C12H20BN2)] C1[X(C12H20BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 182.95279999999997 0 2 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;24,28,32,26/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,8.3,9.3;/rA:35nC3C3C3C3C3NHHHCHHCHHBCHHCHHHCHNHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;s23;s24;s24;s24;s26;s28;s28;s28;s26;s32;s32;s32;/rC:-1.223,-1.0061,.911;-1.4669,-2.1416,.1905;-1.7134,-2.0467,-1.2108;-1.7179,-.7749,-1.8555;-1.4822,.3552,-1.122;-1.2352,.2024,.2331;-1.9027,-2.9498,-1.7914;-1.4624,-3.1156,.6838;-1.9094,-.7026,-2.9279;-1.4183,1.8436,-1.4146;-2.4082,2.2026,-1.7405;-.7308,2.0528,-2.2492;-.9731,2.5534,-.0865;.0025,3.0536,-.2048;-1.679,3.3483,.2024;-.9032,1.3558,.9628;-.9168,-.689,2.3626;-1.7994,-.9121,2.9848;-.1037,-1.3258,2.7442;-.5642,.8385,2.4308;-1.1068,1.3491,3.2411;.5079,.986,2.65;3.8408,.0339,1.4248;4.0815,-.217,.1067;4.597,-1.187,.0878;2.8876,-.2361,-.6605;4.7666,.5787,-.2174;2.223,1.0413,-.6928;2.8975,1.818,-1.0842;1.3403,.9907,-1.3472;1.8847,1.3642,.3194;1.997,-1.3091,-.2907;1.1171,-1.3247,-.9501;2.5086,-2.2792,-.3795;1.6348,-1.2104,.7585; /usr/local/CompChem/Gaussian/g16/g16 Output=63_a_TMA.log chk=63_a_TMA.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 1 12 1 14 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 13 13 13 14 16 17 17 17 19 20 20 23 24 24 24 26 26 28 28 28 32 32 32 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 30 14 15 16 31 20 18 19 20 35 21 22 24 25 26 27 28 32 29 30 31 33 34 35 1.3668 1.3857 1.5171 1.426 1.0917 1.4259 1.0902 1.3677 1.0918 1.3858 1.5183 1.4047 1.1022 1.1014 1.5703 2.4963 1.1027 1.1016 1.5937 2.583 1.593 1.1027 1.101 1.5691 2.6417 1.1008 1.1042 1.3632 1.0986 1.4193 1.0988 1.4403 1.4426 1.1007 1.0999 1.1151 1.0997 1.1004 1.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 10 14 14 15 13 6 6 13 1 1 1 18 18 19 17 16 16 16 17 17 21 23 23 23 25 25 26 24 24 28 26 26 26 29 29 30 12 14 26 26 26 33 33 34 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 13 13 13 13 13 13 14 16 16 16 17 17 17 17 17 17 19 20 20 20 20 20 20 24 24 24 24 24 24 26 26 26 28 28 28 28 28 28 30 31 32 32 32 32 32 32 35 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 30 14 15 16 15 16 16 31 13 20 20 18 19 20 19 20 20 35 17 21 22 21 22 22 25 26 27 26 27 27 28 32 32 29 30 31 30 31 31 28 28 33 34 35 34 35 35 32 117.7182 135.5671 106.7146 119.5728 120.1528 120.2713 120.2797 119.8807 119.8392 119.6018 120.2456 120.1526 117.6464 135.5529 106.8004 125.1755 117.38 117.3586 109.7814 111.0097 106.9788 105.9448 110.9487 112.2138 99.3968 111.4186 111.4825 103.2756 105.5271 111.8856 113.4276 109.0377 105.3449 105.2082 149.3272 109.6362 111.0871 106.8834 106.1654 110.6312 112.4624 101.5499 103.1971 115.0096 110.2525 111.8887 110.9104 105.6922 105.182 112.1224 105.1896 111.9332 109.9859 112.0117 112.853 113.0047 112.3656 110.5551 110.0536 112.1141 108.2223 107.7137 108.0544 149.4539 103.077 110.5342 110.3665 112.0971 108.1262 107.8083 107.7665 156.6 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 11 13 5 5 5 11 11 11 12 12 12 10 10 15 16 10 10 14 14 15 15 13 6 6 6 13 13 13 1 18 20 1 1 1 18 18 18 19 19 19 17 23 23 25 25 27 27 24 24 24 32 32 32 24 24 24 28 28 28 26 29 31 26 29 30 26 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 13 13 13 13 13 13 13 13 13 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 32 32 32 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 12 12 12 13 13 13 13 13 13 13 13 13 30 14 14 14 16 16 16 16 16 16 31 20 20 20 20 20 20 19 19 19 20 20 20 20 20 20 20 20 20 35 26 26 26 26 26 26 28 28 28 28 28 28 32 32 32 32 32 32 30 30 30 31 31 31 35 35 35 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 30 30 30 14 15 16 14 15 16 14 15 16 28 31 31 31 6 20 6 20 6 20 28 17 21 22 17 21 22 35 35 35 16 21 22 16 21 22 16 21 22 32 28 32 28 32 28 32 29 30 31 29 30 31 33 34 35 33 34 35 12 12 12 14 14 14 19 19 19 0.3547 179.7254 -179.4817 -0.111 0.339 -176.1905 -179.7806 3.6899 -67.3951 49.6314 172.6546 112.7562 -130.2174 -7.1942 -0.5682 179.641 -179.9382 0.271 0.0969 -179.8362 179.8877 -0.0454 0.5496 -179.1779 -179.5172 0.7552 -0.8041 175.7262 178.9967 -4.4731 64.2863 -52.5123 -175.2441 -115.4616 127.7397 5.008 178.6936 1.434 1.8873 -175.3723 -56.3456 -175.4738 63.3064 116.4096 -125.9836 -3.8523 -123.8685 -6.2616 115.8696 -5.5692 112.0376 -125.8311 -80.6191 -87.6247 151.2259 27.4251 1.4245 176.2355 -118.5176 56.2934 122.2426 -62.9464 100.0411 -5.6598 -127.7958 112.8472 179.5258 57.3898 -61.9672 44.7457 163.8741 -75.0066 7.7399 131.9472 -110.3078 -111.569 12.6382 130.3832 129.9039 -105.8889 11.8561 -55.775 64.3763 -64.4925 -177.6903 53.4409 -53.6198 177.5114 57.057 176.5555 -63.1498 -173.7447 -54.2462 66.0485 -176.4359 -56.8702 63.2629 54.4445 174.0103 -65.8567 172.2223 -66.8686 49.5053 -157.8347 80.3193 -36.3849 141.0603 19.187 -97.3041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 325 A 310 A 515 325 1012.1806400529 35 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 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00170 0.00392 0.00419 0.00577 0.00822 0.01097 0.01219 0.01270 0.01437 0.01473 0.01514 0.01598 0.01740 0.01747 0.01958 0.02062 0.02123 0.02190 0.02218 0.03008 0.03338 0.03482 0.04069 0.04466 0.04812 0.05191 0.05467 0.05693 0.05762 0.06035 0.06175 0.06416 0.06578 0.06864 0.07045 0.07096 0.07202 0.07424 0.07850 0.08274 0.08739 0.09103 0.09866 0.10065 0.11709 0.12161 0.13195 0.13782 0.14694 0.15737 0.15999 0.16000 0.16001 0.16006 0.16997 0.18097 0.18465 0.20801 0.22129 0.23394 0.23619 0.23893 0.24035 0.24438 0.24730 0.25615 0.28869 0.29916 0.30217 0.30676 0.31070 0.31614 0.32695 0.33184 0.33213 0.33370 0.33391 0.33511 0.33518 0.33592 0.33615 0.33645 0.33821 0.33895 0.34096 0.34608 0.34614 0.34793 0.36240 0.38057 0.39146 0.40335 0.40594 0.43068 0.43891 0.44663 0.48920 0.51520 -3.29831925e-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 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.58283 2.61842 2.86693 2.69454 2.06307 2.69443 2.06011 2.58442 2.06314 2.61880 2.86910 2.65409 2.08288 2.08128 2.96758 4.70165 2.08369 2.08181 3.01156 4.89183 3.01093 2.08371 2.08067 2.96529 4.99542 2.08037 2.08643 2.10865 2.08031 2.72411 2.08067 2.72162 2.72608 2.08086 2.07950 2.10901 2.07912 2.08035 2.10761 2.05470 2.36584 1.86264 2.08688 2.09713 2.09912 2.09928 2.09229 2.09162 2.08749 2.09869 2.09701 2.05334 2.36566 1.86417 2.18458 2.04901 2.04816 1.91659 1.93666 1.86726 1.84945 1.93697 1.95775 1.73702 1.94431 1.94580 1.80232 1.84228 1.95288 1.97948 1.90734 1.83899 1.83619 2.60614 1.91396 1.93836 1.86560 1.85269 1.93099 1.96288 1.77741 1.80122 2.00569 1.92601 1.95241 1.93665 1.84411 1.87857 1.97274 1.87891 1.92393 1.88111 1.92547 1.96145 1.96341 1.95543 1.92875 1.91925 1.97144 1.88556 1.87796 1.87805 2.62706 1.79526 1.92783 1.92553 1.97050 1.88388 1.87418 1.87886 2.72151 0.00584 3.13666 -3.13363 -0.00281 0.00575 -3.07659 -3.13739 0.06345 -1.17175 0.87043 3.01744 1.97180 -2.26920 -0.12219 -0.00941 3.13476 -3.14021 0.00396 0.00153 -3.13956 3.14055 -0.00055 0.00927 -3.12869 -3.13282 0.01240 -0.01352 3.06885 3.12541 -0.07540 1.11828 -0.92054 -3.06127 -2.01996 2.22441 0.08368 3.11961 0.02319 0.03254 -3.06388 -0.99068 -3.07029 1.09673 2.03501 -2.19509 -0.06382 -2.15758 -0.10450 2.02677 -0.09252 1.96056 -2.19136 -1.42071 -1.53078 2.63774 0.47687 0.02291 3.07901 -2.07005 0.98604 2.13144 -1.09565 1.74080 -0.09511 -2.22542 1.97514 3.13192 1.00161 -1.08102 0.78607 2.86538 -1.30387 0.13083 2.29654 -1.93199 -1.95218 0.21352 2.26818 2.26252 -1.85496 0.19969 -0.96859 1.11369 -1.11284 -3.06642 0.99023 -0.99092 3.06572 1.00549 3.08559 -1.09935 -3.04693 -0.96682 1.13141 -3.08517 -1.00375 1.09931 0.96829 3.04971 -1.13041 3.02860 -1.14825 0.87471 -2.74539 1.40423 -0.62373 2.45627 0.32710 -1.69739 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00018 -0.00001 0.00006 0.00001 0.00009 -0.00004 0.00004 -0.00009 -0.00009 -0.00010 -0.00015 -0.00014 -0.00015 0.00008 0.00008 0.00010 0.00014 0.00014 0.00015 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00007 0.00015 0.00017 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00044 -0.00001 0.00001 0.00000 0.00203 0.00000 0.00000 -0.00000 -0.00001 -0.00084 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00008 -0.00008 -0.00015 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00006 -0.00000 0.00019 -0.00020 0.00003 -0.00005 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00009 -0.00002 -0.00007 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00051 -0.00033 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00002 -0.00007 0.00002 -0.00018 -0.00016 -0.00015 -0.00019 -0.00016 -0.00016 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00007 -0.00001 -0.00005 -0.00002 -0.00009 0.00001 -0.00005 0.00008 -0.00001 0.00013 0.00003 -0.00019 -0.00018 -0.00013 -0.00025 -0.00024 -0.00020 0.00005 0.00012 0.00014 0.00021 -0.00019 -0.00021 -0.00022 0.00038 0.00037 0.00026 0.00043 0.00042 0.00032 0.00043 0.00042 0.00032 -0.00035 -0.00019 -0.00017 -0.00012 -0.00024 -0.00037 -0.00032 -0.00045 -0.00031 -0.00043 -0.00025 -0.00020 -0.00034 -0.00034 -0.00007 -0.00022 -0.00022 0.00017 0.00018 0.00018 0.00021 0.00046 0.00047 0.00023 0.00048 0.00048 0.00020 0.00045 0.00045 -0.00048 -0.00005 0.00006 -0.00009 0.00003 0.00000 0.00012 0.00030 0.00031 0.00030 0.00018 0.00019 0.00018 0.00002 0.00002 0.00004 0.00016 0.00016 0.00018 0.00029 0.00031 0.00031 0.00036 0.00035 0.00036 0.00055 0.00056 0.00056 2.58283 2.61842 2.86693 2.69453 2.06307 2.69443 2.06011 2.58442 2.06314 2.61880 2.86910 2.65409 2.08288 2.08128 2.96758 4.70209 2.08368 2.08182 3.01156 4.89386 3.01093 2.08372 2.08067 2.96528 4.99458 2.08035 2.08645 2.10866 2.08030 2.72413 2.08065 2.72162 2.72608 2.08086 2.07949 2.10902 2.07911 2.08035 2.10761 2.05471 2.36584 1.86264 2.08688 2.09713 2.09912 2.09928 2.09229 2.09162 2.08749 2.09869 2.09701 2.05335 2.36566 1.86418 2.18458 2.04901 2.04816 1.91662 1.93663 1.86726 1.84945 1.93700 1.95773 1.73707 1.94435 1.94578 1.80233 1.84227 1.95295 1.97940 1.90719 1.83899 1.83618 2.60615 1.91396 1.93835 1.86559 1.85272 1.93098 1.96290 1.77734 1.80122 2.00589 1.92581 1.95244 1.93660 1.84412 1.87854 1.97274 1.87888 1.92392 1.88120 1.92546 1.96138 1.96337 1.95540 1.92877 1.91926 1.97143 1.88556 1.87797 1.87805 2.62758 1.79493 1.92783 1.92554 1.97049 1.88388 1.87417 1.87888 2.72159 0.00585 3.13667 -3.13362 -0.00280 0.00568 -3.07657 -3.13747 0.06347 -1.17194 0.87027 3.01729 1.97161 -2.26936 -0.12235 -0.00936 3.13478 -3.14017 0.00398 0.00149 -3.13964 3.14053 -0.00059 0.00925 -3.12878 -3.13281 0.01235 -0.01344 3.06883 3.12554 -0.07537 1.11809 -0.92072 -3.06141 -2.02021 2.22417 0.08348 3.11966 0.02330 0.03268 -3.06368 -0.99087 -3.07049 1.09651 2.03539 -2.19473 -0.06355 -2.15715 -0.10408 2.02709 -0.09209 1.96098 -2.19104 -1.42106 -1.53098 2.63756 0.47675 0.02267 3.07864 -2.07038 0.98559 2.13113 -1.09608 1.74055 -0.09531 -2.22576 1.97480 3.13184 1.00139 -1.08124 0.78624 2.86556 -1.30369 0.13105 2.29700 -1.93153 -1.95195 0.21401 2.26866 2.26272 -1.85451 0.20014 -0.96907 1.11364 -1.11278 -3.06651 0.99026 -0.99092 3.06584 1.00580 3.08591 -1.09905 -3.04675 -0.96664 1.13159 -3.08515 -1.00373 1.09935 0.96846 3.04987 -1.13023 3.02890 -1.14794 0.87503 -2.74503 1.40458 -0.62337 2.45681 0.32766 -1.69682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001640 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.575620e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 13 13 13 14 16 17 17 17 19 20 20 23 24 24 24 26 26 28 28 28 32 32 32 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 30 14 15 16 31 20 18 19 20 35 21 22 24 25 26 27 28 32 29 30 31 33 34 35 1.3668 1.3856 1.5171 1.4259 1.0917 1.4258 1.0902 1.3676 1.0918 1.3858 1.5183 1.4045 1.1022 1.1014 1.5704 2.488 1.1026 1.1016 1.5936 2.5886 1.5933 1.1027 1.101 1.5692 2.6435 1.1009 1.1041 1.1159 1.1009 1.4415 1.101 1.4402 1.4426 1.1011 1.1004 1.116 1.1002 1.1009 1.1153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 10 14 14 15 13 6 6 13 1 1 1 18 18 19 17 16 16 16 17 17 21 23 23 23 25 25 26 24 24 28 26 26 26 29 29 30 12 14 26 26 26 33 33 34 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 13 13 13 13 13 13 14 16 16 16 17 17 17 17 17 17 19 20 20 20 20 20 20 24 24 24 24 24 24 26 26 26 28 28 28 28 28 28 30 31 32 32 32 32 32 32 35 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 30 14 15 16 15 16 16 31 13 20 20 18 19 20 19 20 20 35 17 21 22 21 22 22 25 26 27 26 27 27 28 32 32 29 30 31 30 31 31 28 28 33 34 35 34 35 35 32 117.7258 135.5528 106.7213 119.5696 120.1567 120.2709 120.2799 119.8792 119.8408 119.6042 120.2459 120.1499 117.648 135.5425 106.8092 125.1673 117.3996 117.3508 109.8125 110.9625 106.9861 105.9659 110.9802 112.171 99.5242 111.4009 111.4862 103.2655 105.555 111.8917 113.4159 109.2825 105.3666 105.2059 149.3208 109.6616 111.0596 106.8912 106.1515 110.6378 112.4648 101.8378 103.2022 114.9179 110.352 111.8649 110.9619 105.6599 107.634 113.0296 107.6539 110.2331 107.7797 110.3216 112.3829 112.4951 112.0376 110.5094 109.965 112.9553 108.0347 107.5993 107.6044 150.5197 102.8606 110.4567 110.3249 112.9012 107.9383 107.3826 107.6508 155.9308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 11 13 5 5 5 11 11 11 12 12 12 10 10 15 16 10 10 14 14 15 15 13 6 6 6 13 13 13 1 18 20 1 1 1 18 18 18 19 19 19 17 23 23 25 25 27 27 24 24 24 32 32 32 24 24 24 28 28 28 26 29 31 26 29 30 26 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 13 13 13 13 13 13 13 13 13 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 32 32 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 12 12 12 13 13 13 13 13 13 13 13 13 30 14 14 14 16 16 16 16 16 16 31 20 20 20 20 20 20 19 19 19 20 20 20 20 20 20 20 20 20 35 26 26 26 26 26 26 28 28 28 28 28 28 32 32 32 32 32 32 30 30 30 31 31 31 35 35 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 30 30 30 14 15 16 14 15 16 14 15 16 28 31 31 31 6 20 6 20 6 20 28 17 21 22 17 21 22 35 35 35 16 21 22 16 21 22 16 21 22 32 28 32 28 32 28 32 29 30 31 29 30 31 33 34 35 33 34 35 12 12 12 14 14 14 19 19 0.3348 179.7174 -179.5436 -0.1611 0.3295 -176.2758 -179.7594 3.6353 -67.1366 49.872 172.8865 112.9758 -130.0157 -7.0012 -0.5389 179.6087 -179.9207 0.2269 0.0875 -179.8838 179.94 -0.0313 0.5313 -179.2608 -179.4974 0.7105 -0.7749 175.8319 179.073 -4.3202 64.0725 -52.7429 -175.3981 -115.7352 127.4494 4.7943 178.7406 1.3284 1.8646 -175.5475 -56.7619 -175.9146 62.8382 116.5977 -125.7695 -3.6566 -123.6202 -5.9874 116.1256 -5.3011 112.3317 -125.5554 -81.4007 -87.7075 151.1311 27.3224 1.3128 176.4142 -118.6052 56.4961 122.1225 -62.7761 99.7406 -5.4492 -127.507 113.1672 179.4457 57.3879 -61.9379 45.0386 164.1741 -74.7063 7.4961 131.5821 -110.6951 -111.8519 12.2341 129.9569 129.6326 -106.2814 11.4414 -55.4959 63.8099 -63.7613 -175.6928 56.736 -56.7758 175.6531 57.6105 176.7915 -62.9884 -174.5759 -55.3949 64.8252 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0299130071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 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5.326484 4.838642 5.926447 4.555023 4.801546 4.402630 5.873799 4.430343 4.897225 5.992693 4.677292 4.775403 5.824508 4.282243 2.140490 1.441537 2.094648 0.000000 6.331890 6.837780 7.074219 6.832210 6.334658 6.061014 7.713226 7.323629 7.317220 6.439349 7.524400 6.041680 6.103446 5.401214 7.064002 5.884954 6.417199 7.504945 6.056974 6.016356 6.924912 5.219840 1.789581 1.101042 1.778879 2.095889 0.000000 4.326321 4.964150 5.043703 4.505595 3.802931 3.685289 5.858554 5.734715 5.024421 3.802749 4.892284 3.488244 3.591345 3.038538 4.624150 3.556246 4.716060 5.796031 4.779882 4.197307 5.169491 3.766473 2.740206 2.394453 3.347217 1.440217 2.638326 0.000000 5.387800 6.040217 6.029871 5.360549 4.625643 4.635781 6.815197 6.828592 5.742672 4.330750 5.360257 3.815219 4.067017 3.270121 4.996612 4.346192 5.726496 6.794978 5.796083 5.037296 5.921095 4.522129 3.091363 2.647253 3.637914 2.097144 2.410578 1.101146 0.000000 3.958784 4.487100 4.322857 3.580104 2.906059 3.121323 5.138679 5.379587 4.005118 2.882706 3.953414 2.488006 3.051467 2.696801 4.120311 3.230931 4.652382 5.675889 4.913060 4.226232 5.203654 4.079021 3.751554 3.345454 4.170754 2.089839 3.634682 1.100422 1.781497 0.000000 3.967534 4.868320 5.206796 4.738372 3.814826 3.344943 6.134392 5.619511 5.421851 3.771690 4.845020 3.734707 3.130821 2.588644 4.088289 2.871908 4.039910 5.095788 4.136902 3.286012 4.191584 2.743696 2.606969 2.732460 3.751222 2.138584 3.068471 1.116042 1.789196 1.788672 0.000000 3.456185 3.607288 3.907589 4.075941 3.948842 3.608070 4.505289 4.036468 4.761584 4.779033 5.815720 4.743193 4.872306 4.791833 5.949419 4.130153 3.990832 5.031824 3.689931 4.309802 5.401292 4.019246 2.743290 2.397986 2.640057 1.442578 3.351348 2.390474 3.346887 2.615995 2.741496 0.000000 2.995888 2.938128 2.938906 3.030729 3.094879 3.032029 3.541657 3.538961 3.676579 4.076305 5.042630 4.053941 4.477737 4.568648 5.554260 3.848296 3.923559 4.900959 3.873241 4.336710 5.430998 4.311315 3.756577 3.351997 3.637957 2.097841 4.179522 2.624901 3.617640 2.366085 3.069577 1.100220 0.000000 4.149257 4.023608 4.315445 4.725055 4.837320 4.530670 4.688201 4.202618 5.340607 5.780944 6.785573 5.711922 5.958138 5.889661 7.033509 5.158543 4.666049 5.633149 4.179595 5.201261 6.272882 4.887145 3.091390 2.647687 2.409620 2.096710 3.638617 3.344770 4.175887 3.607753 3.761232 1.100876 1.780028 0.000000 2.882881 3.307505 3.993742 4.289730 3.973536 3.250865 4.715926 3.657003 5.154380 4.838527 5.857964 5.027288 4.657456 4.664563 5.664197 3.617357 3.065020 4.109872 2.643461 3.442113 4.500990 3.112482 2.610293 2.735353 3.069893 2.139418 3.754622 2.740468 3.762263 3.061569 2.622184 1.115297 1.785372 1.788964 0.000000 C12H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;24,28,32,26/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,8.3,9.3;/rA:35nC3C3C3C3C3NHHHCHHCHHBCHHCHHHCHNHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;s23;s24;s24;s24;s26;s28;s28;s28;s26;s32;s32;s32;/rC:-1.2376,-1.0081,.9012;-1.4786,-2.141,.1754;-1.7135,-2.0412,-1.2274;-1.7088,-.7676,-1.8684;-1.4756,.3596,-1.1299;-1.2406,.2023,.2268;-1.9,-2.9421,-1.8123;-1.4811,-3.1163,.6659;-1.8905,-.6917,-2.9423;-1.4032,1.8484,-1.4183;-2.3873,2.2118,-1.7563;-.7037,2.0564,-2.2432;-.9716,2.5539,-.0833;.0054,3.0538,-.1901;-1.6803,3.348,.2009;-.9133,1.3529,.9627;-.9434,-.6963,2.3564;-1.8305,-.9226,2.971;-.133,-1.3343,2.7418;-.5923,.8311,2.4335;-1.1469,1.3393,3.2373;.4762,.9794,2.6688;3.921,-.0232,1.2176;4.1048,-.2228,.1352;4.6192,-1.1929,.0577;2.8954,-.2356,-.6492;4.7926,.5531,-.2353;2.2356,1.0445,-.6609;2.9116,1.8234,-1.0469;1.3517,1.0057,-1.3151;1.8927,1.3667,.3511;2.0015,-1.3018,-.2679;1.1183,-1.3161,-.9237;2.5071,-2.2755,-.3587;1.6359,-1.2071,.7815; 0.7049288 0.4648118 0.4423630 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= 325 324 324 325 325 MxSgAt= 35 MxSgA2= 35. 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= 325 324 325 325 325 MxSgAt= 35 MxSgA2= 35. 1 0.7877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C N H H H C H H C H H B C H H C H H H C H N H C H H H C H H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 1 13 1 14 1 13 1 1 1 13 1 1 1 0.05899 -0.05130 0.09460 -0.05175 0.05940 -0.01766 -0.00772 0.00183 0.00187 -0.01330 0.00569 0.00434 -0.00861 0.00438 0.00372 0.02426 -0.01308 0.00592 0.00386 -0.00852 0.00331 0.00483 0.00000 0.00004 0.00000 -0.00006 -0.00000 0.00072 0.00005 0.00000 0.00006 0.00036 0.00003 0.00002 0.00006 66.31324 -57.67546 106.34409 -58.18148 66.77567 -5.70525 -34.49335 8.19023 8.34572 -14.94699 25.43477 19.40778 -9.67531 19.56985 16.62364 34.79489 -14.70169 26.46518 17.26222 -9.57434 14.77418 21.57907 0.01222 0.04255 0.00527 -0.01834 -0.00974 0.81281 0.20379 0.01696 0.25069 0.40820 0.11397 0.10006 0.29032 23.66221 -20.58004 37.94621 -20.76060 23.82722 -2.03578 -12.30809 2.92248 2.97796 -5.33346 9.07576 6.92518 -3.45239 6.98301 5.93173 12.41568 -5.24593 9.44344 6.15959 -3.41636 5.27180 7.69995 0.00436 0.01518 0.00188 -0.00654 -0.00347 0.29003 0.07272 0.00605 0.08945 0.14565 0.04067 0.03570 0.10359 22.11972 -19.23846 35.47257 -19.40725 22.27396 -1.90307 -11.50574 2.73197 2.78383 -4.98578 8.48413 6.47374 -3.22733 6.52780 5.54505 11.60633 -4.90395 8.82783 5.75806 -3.19365 4.92814 7.19800 0.00408 0.01419 0.00176 -0.00612 -0.00325 0.27112 0.06798 0.00566 0.08362 0.13616 0.03802 0.03338 0.09684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.340932 -0.132264 0.522006 -0.135377 0.346126 0.145425 0.000942 -0.005711 -0.006000 0.001245 -0.002576 -0.003498 0.000694 -0.001742 -0.002835 0.090937 0.001479 -0.003824 -0.002180 0.000829 -0.002977 -0.000288 0.001408 0.001488 0.001099 0.002327 0.001048 0.002470 0.001460 0.004009 0.004319 0.003257 0.005089 0.002089 0.005141 -0.181114 0.064079 -0.266869 0.079943 -0.179171 -0.077053 0.014885 0.000263 0.008211 -0.001089 0.003852 0.002721 0.004379 0.003739 0.004932 -0.045311 -0.002060 -0.002924 -0.002327 -0.001618 -0.001087 -0.001968 -0.000755 -0.000728 -0.000522 -0.001299 -0.000503 -0.002359 -0.000561 -0.002364 -0.002028 -0.002072 -0.002195 -0.000764 -0.002563 -0.159818 0.068185 -0.255137 0.055435 -0.166955 -0.068371 -0.015827 0.005448 -0.002211 -0.000157 -0.001277 0.000777 -0.005072 -0.001997 -0.002097 -0.045626 0.000581 0.006748 0.004507 0.000789 0.004064 0.002256 -0.000652 -0.000761 -0.000577 -0.001028 -0.000545 -0.000110 -0.000899 -0.001645 -0.002290 -0.001185 -0.002894 -0.001325 -0.002577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.050570 0.020125 -0.070561 0.019501 -0.046533 -0.024108 0.007784 0.001515 0.001398 -0.000699 -0.002996 0.002012 0.001107 0.002805 -0.001251 -0.022637 -0.000669 0.000624 -0.001079 0.002818 0.000043 0.000974 0.000056 -0.000008 -0.000225 0.000007 0.000189 0.001293 0.001160 0.002502 0.002039 -0.001353 -0.000816 -0.001349 -0.001641 -0.104079 0.039373 -0.144384 0.036551 -0.098111 -0.045371 0.000355 0.002436 0.000907 -0.001054 0.002272 -0.001457 0.000027 -0.000428 0.000114 -0.039100 0.000284 -0.001824 0.004026 -0.000052 0.000298 0.003759 0.000542 0.000032 0.000048 -0.000638 -0.000054 -0.001103 -0.000699 -0.002220 -0.000424 -0.000920 -0.001299 -0.000003 0.000906 0.008755 0.005056 0.022093 -0.000998 0.005620 0.002363 0.035190 0.004045 0.000675 -0.002106 -0.003633 -0.004683 0.002880 -0.001133 -0.000106 0.014498 -0.001756 -0.001084 -0.002157 0.005066 0.002368 0.001306 0.000046 0.000032 0.000024 0.000138 0.000013 0.000268 -0.000242 -0.000499 0.000270 0.000820 0.001540 0.000250 -0.000097 0.1332 0.97 0.2035 0.1698 -0.2247 0.9595 0.9764 -0.0933 -0.1946 -0.1862 -0.1803 0.3665 -24.989 -24.193 49.182 -8.917 -8.633 17.549 -8.336 -8.07 16.405 1 C 13 0.9791 -0.0914 -0.1817 -0.0143 0.8603 -0.5096 0.2029 0.5015 0.841 -0.1414 0.0608 0.0807 -18.981 8.152 10.829 -6.773 2.909 3.864 -6.331 2.719 3.612 2 C 13 0.0994 -0.5528 0.8274 0.1716 0.8286 0.5329 0.9801 -0.089 -0.1772 -0.2872 -0.2673 0.5545 -38.546 -35.865 74.411 -13.754 -12.798 26.552 -12.857 -11.963 24.821 3 C 13 0.9798 -0.0862 -0.1802 0.1685 -0.1278 0.9774 0.1073 0.988 0.1107 -0.1438 0.0619 0.0819 -19.298 8.302 10.997 -6.886 2.962 3.924 -6.437 2.769 3.668 4 C 13 0.1958 0.5848 0.7872 -0.0386 0.8067 -0.5898 0.9799 -0.0851 -0.1805 -0.1872 -0.1811 0.3682 -25.119 -24.296 49.415 -8.963 -8.669 17.632 -8.379 -8.104 16.483 5 C 13 0.1947 0.8213 0.5363 0.1071 -0.5613 0.8207 0.975 -0.1024 -0.1972 -0.0812 -0.0759 0.1571 -3.133 -2.928 6.06 -1.118 -1.045 2.162 -1.045 -0.977 2.022 6 N 14 0.0996 -0.5522 0.8277 0.9797 -0.091 -0.1786 0.174 0.8287 0.532 -0.0393 2.0E-4 0.0391 -20.949 0.083 20.866 -7.475 0.029 7.446 -6.988 0.028 6.96 7 H 1 0.979 -0.1279 -0.1589 0.0347 0.8719 -0.4885 0.201 0.4728 0.858 -0.0063 -0.0019 0.0082 -3.364 -1.037 4.4 -1.2 -0.37 1.57 -1.122 -0.346 1.468 8 H 1 0.9757 -0.0846 -0.2019 0.1943 -0.0904 0.9768 0.1008 0.9923 0.0717 -0.0063 -0.0021 0.0084 -3.366 -1.117 4.483 -1.201 -0.399 1.6 -1.123 -0.373 1.495 9 H 1 0.2681 0.7372 0.6202 0.6571 -0.6108 0.4418 0.7045 0.2891 -0.6482 -0.0031 0.0012 0.0019 -0.418 0.159 0.259 -0.149 0.057 0.092 -0.139 0.053 0.086 10 C 13 0.8307 0.0586 -0.5536 0.427 0.5709 0.7012 -0.3571 0.8189 -0.4493 -0.0043 -0.0029 0.0072 -2.295 -1.521 3.816 -0.819 -0.543 1.362 -0.765 -0.507 1.273 11 H 1 0.966 -0.255 0.0438 0.1229 0.6013 0.7895 0.2277 0.7572 -0.6122 -0.0041 -0.003 0.0071 -2.185 -1.61 3.795 -0.78 -0.574 1.354 -0.729 -0.537 1.266 12 H 1 0.0421 -0.274 0.9608 0.9743 -0.2018 -0.1002 0.2213 0.9403 0.2584 -0.0059 5.0E-4 0.0054 -0.791 0.062 0.729 -0.282 0.022 0.26 -0.264 0.021 0.243 13 C 13 0.9162 -0.396 -0.0609 0.1217 0.1303 0.984 0.3817 0.909 -0.1676 -0.0029 -0.0022 0.0051 -1.561 -1.174 2.735 -0.557 -0.419 0.976 -0.521 -0.392 0.912 14 H 1 0.983 0.1529 -0.1016 0.0977 0.0324 0.9947 -0.1553 0.9877 -0.0169 -0.003 -0.0021 0.0051 -1.623 -1.115 2.737 -0.579 -0.398 0.977 -0.541 -0.372 0.913 15 H 1 0.1282 -0.5555 0.8216 0.2831 0.8145 0.5065 0.9505 -0.1676 -0.2617 -0.0615 -0.0442 0.1057 -10.535 -7.561 18.096 -3.759 -2.698 6.457 -3.514 -2.522 6.036 16 B 11 0.1067 0.8954 0.4322 -0.6792 -0.2518 0.6894 0.7262 -0.3671 0.5813 -0.003 9.0E-4 0.002 -0.401 0.127 0.274 -0.143 0.045 0.098 -0.134 0.042 0.091 17 C 13 0.9353 -0.3322 0.122 0.3111 0.9361 0.1639 -0.1687 -0.1153 0.9789 -0.0043 -0.0029 0.0072 -2.286 -1.55 3.836 -0.816 -0.553 1.369 -0.762 -0.517 1.28 18 H 1 0.9089 0.0501 -0.4139 0.0595 0.967 0.2478 0.4127 -0.2498 0.8759 -0.0041 -0.0029 0.007 -2.173 -1.572 3.745 -0.775 -0.561 1.336 -0.725 -0.524 1.249 19 H 1 -0.3081 0.7748 -0.5521 0.8743 0.0018 -0.4855 0.3751 0.6323 0.6779 -0.0063 9.0E-4 0.0055 -0.852 0.116 0.736 -0.304 0.041 0.263 -0.284 0.039 0.246 20 C 13 0.9969 0.0512 -0.0593 -0.0692 0.9305 -0.3597 0.0368 0.3626 0.9312 -0.003 -0.002 0.005 -1.597 -1.07 2.666 -0.57 -0.382 0.951 -0.533 -0.357 0.889 21 H 1 0.817 -0.0434 -0.5751 -0.0911 0.9749 -0.203 0.5694 0.2183 0.7925 -0.003 -0.0023 0.0053 -1.593 -1.244 2.836 -0.568 -0.444 1.012 -0.531 -0.415 0.946 22 H 1 -0.1882 -0.5353 0.8234 -0.1517 0.8442 0.5141 0.9703 0.0282 0.2401 -8.0E-4 -7.0E-4 0.0015 -0.43 -0.394 0.824 -0.153 -0.14 0.294 -0.143 -0.131 0.275 23 H 1 -0.0139 -0.5202 0.8539 -0.0046 0.854 0.5202 0.9999 -0.0033 0.0143 -8.0E-4 -7.0E-4 0.0015 -0.105 -0.095 0.2 -0.037 -0.034 0.071 -0.035 -0.032 0.067 24 C 13 -0.0963 -0.5468 0.8317 0.0976 0.8264 0.5546 0.9906 -0.1345 0.0262 -6.0E-4 -5.0E-4 0.0011 -0.319 -0.284 0.603 -0.114 -0.101 0.215 -0.106 -0.095 0.201 25 H 1 -0.0874 0.8626 -0.4983 0.1585 0.5058 0.8479 0.9835 -0.0049 -0.181 -0.0014 -0.0011 0.0024 -0.053 -0.041 0.094 -0.019 -0.015 0.034 -0.018 -0.014 0.031 26 N 14 0.0891 -0.5117 0.8545 -0.0851 0.8509 0.5184 0.9924 0.1189 -0.0323 -6.0E-4 -5.0E-4 0.0011 -0.298 -0.274 0.572 -0.106 -0.098 0.204 -0.099 -0.092 0.191 27 H 1 -0.274 0.9393 -0.2064 0.241 0.2748 0.9308 0.9311 0.2053 -0.3016 -0.0028 -3.0E-4 0.0031 -0.375 -0.043 0.418 -0.134 -0.015 0.149 -0.125 -0.014 0.139 28 C 13 0.4467 -0.6114 0.6532 -0.1171 0.6839 0.7201 0.887 0.3982 -0.2339 -0.0012 -0.001 0.0022 -0.614 -0.541 1.155 -0.219 -0.193 0.412 -0.205 -0.181 0.385 29 H 1 -0.3794 0.8934 -0.2405 0.1939 0.331 0.9235 0.9047 0.3037 -0.2988 -0.0033 -0.0023 0.0056 -1.756 -1.222 2.978 -0.627 -0.436 1.063 -0.586 -0.408 0.993 30 H 1 -0.2574 0.7936 -0.5513 -0.1175 0.5406 0.8331 0.9591 0.2792 -0.0459 -0.0029 -0.0021 0.0049 -1.535 -1.097 2.632 -0.548 -0.391 0.939 -0.512 -0.366 0.878 31 H 1 0.1418 0.9002 -0.4117 0.2945 0.3588 0.8858 0.9451 -0.2468 -0.2142 -0.0027 -0.0012 0.0038 -0.357 -0.156 0.512 -0.127 -0.055 0.183 -0.119 -0.052 0.171 32 C 13 0.0588 -0.6019 0.7964 0.2183 0.7862 0.5781 0.9741 -0.1399 -0.1776 -0.0042 -0.0013 0.0054 -2.216 -0.688 2.904 -0.791 -0.246 1.036 -0.739 -0.23 0.969 33 H 1 -0.2386 -0.6444 0.7265 0.2852 0.6687 0.6867 0.9283 -0.3711 -0.0242 -0.0015 -0.0011 0.0026 -0.825 -0.578 1.402 -0.294 -0.206 0.5 -0.275 -0.193 0.468 34 H 1 -1.33329580e-01 2.01967059e-01 1.08669427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 6 6 6 6 6 7 1 1 1 6 1 1 6 1 1 5 6 1 1 6 1 1 1 6 1 7 1 6 1 1 1 6 1 1 1 0.000000825 -0.000002769 -0.000000582 0.000000363 0.000000188 -0.000003133 -0.000000981 -0.000002345 -0.000000006 0.000001394 0.000001216 -0.000001688 -0.000001521 0.000000271 0.000003707 -0.000001240 0.000004024 -0.000003307 0.000000645 0.000000358 -0.000000934 -0.000000023 -0.000000308 -0.000000557 -0.000000106 0.000000762 -0.000000176 0.000002426 0.000001376 0.000002877 -0.000000327 0.000000392 -0.000000918 -0.000000267 0.000000393 -0.000000726 -0.000002997 -0.000000805 0.000001345 -0.000002187 0.000001125 0.000001345 0.000001668 -0.000000184 0.000000144 0.000000028 -0.000002347 -0.000000482 -0.000002319 0.000000717 0.000001167 0.000000609 -0.000000823 0.000000119 0.000000544 -0.000001256 0.000000190 0.000000846 -0.000001716 -0.000000702 -0.000000609 -0.000000775 0.000000601 0.000000626 0.000000334 0.000001459 0.011971636 -0.012475578 -0.065560868 -0.011972458 0.012474874 0.065557283 -0.000000947 0.000000520 0.000000555 0.000003831 -0.000001093 0.000002291 -0.000001085 0.000001053 0.000000754 0.000000903 -0.000001172 0.000003308 0.000000351 0.000000278 -0.000000102 -0.000000140 -0.000000432 -0.000000415 0.000000807 -0.000000820 -0.000001046 -0.000001004 0.000002550 0.000001080 -0.000000330 0.000000814 -0.000001231 0.000000012 0.000000909 -0.000000827 0.000001028 0.000000267 -0.000000521 0.065560868 0.009357405 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7877 0.7878 0.7878 0.7878 0.7878 0.7878 0.7878 0.7878 0.7878 0.7878 0.7878 0.7878 0.7878 open 1 1 1 -603.057144280420 -603.057144757207 -0.000000476787 -603.057144787567 -0.000000030360 -603.057144788620 -0.000000001053 -603.057144788783 -0.000000000163 -603.057144788794 -0.000000000011 -603.057144789 6 0.7878 5.959271841889e+02 -3.418567763262e+03 1.207688868274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644384 LenY= 1572538318 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. 0.7878 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C N H H H C H H C H H B C H H C H H H C H N H C H H H C H H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 1 13 1 14 1 13 1 1 1 13 1 1 1 0.05915 -0.05141 0.09460 -0.05176 0.05946 -0.01800 -0.00771 0.00184 0.00187 -0.01330 0.00566 0.00438 -0.00872 0.00439 0.00375 0.02441 -0.01311 0.00589 0.00389 -0.00862 0.00334 0.00482 0.00000 0.00003 0.00000 -0.00004 -0.00000 0.00074 0.00005 0.00001 0.00006 0.00034 0.00003 0.00002 0.00007 66.49863 -57.79882 106.34519 -58.18977 66.84213 -5.81598 -34.48008 8.22969 8.35131 -14.94812 25.29095 19.55676 -9.80332 19.60264 16.77048 35.00693 -14.74312 26.34678 17.36954 -9.69018 14.94401 21.52506 0.00618 0.03267 0.00300 -0.01200 -0.00954 0.82978 0.23192 0.04651 0.28952 0.38206 0.11394 0.09275 0.29353 23.72837 -20.62406 37.94661 -20.76356 23.85093 -2.07529 -12.30335 2.93656 2.97996 -5.33386 9.02444 6.97834 -3.49807 6.99471 5.98412 12.49134 -5.26071 9.40119 6.19788 -3.45770 5.33239 7.68067 0.00221 0.01166 0.00107 -0.00428 -0.00340 0.29608 0.08276 0.01660 0.10331 0.13633 0.04066 0.03310 0.10474 22.18156 -19.27961 35.47294 -19.41002 22.29613 -1.94000 -11.50132 2.74513 2.78570 -4.98616 8.43615 6.52343 -3.27004 6.53874 5.59403 11.67706 -4.91778 8.78834 5.79385 -3.23230 4.98479 7.17999 0.00206 0.01090 0.00100 -0.00400 -0.00318 0.27678 0.07736 0.01552 0.09657 0.12744 0.03801 0.03094 0.09791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.343040 -0.133385 0.523827 -0.135918 0.347581 0.144430 0.000967 -0.005740 -0.006004 0.001276 -0.002646 -0.003455 0.000702 -0.001729 -0.002839 0.092330 0.001430 -0.003791 -0.002251 0.000774 -0.002985 -0.000397 0.001414 0.001467 0.001085 0.002316 0.001037 0.002530 0.001471 0.004015 0.004286 0.003282 0.005079 0.002086 0.005058 -0.181182 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2.98339 2.98756 2.99534 3.00701 3.02618 3.02904 3.04671 3.09982 3.13141 3.13558 3.13952 3.18306 3.21555 3.24714 3.25062 3.27171 3.27481 3.43580 3.69599 2-A. -6.89494418e-02 2.26171257e-01 3.00595570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1753 0.5749 0.7640 0.9721 -94.3328 -89.0064 -90.5570 -0.3761 2.4243 -2.4458 -3.0340 2.2923 0.7417 -0.3761 2.4243 -2.4458 25.6328 -11.1188 -4.4198 2.1981 7.3705 7.0000 -11.5328 -1.4678 -2.9126 -2.1797 -2202.2829 -1190.1491 -1035.0512 -23.0129 7.2511 3.6026 -8.1243 11.0768 -6.8723 -549.0372 -553.8285 -373.0839 -12.9446 -2.1927 8.2838 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -603.0571448 0.787791 0. 0.750917 9.696E-9 5.385E-6 -2.2456411,1.6894985,0.5561426,-0.2855682,1.8142106,-1.8181641 C01 [X(C12H20B1N2)] -0.0686845 0.2271512 0.2999165 0.000001901 0.000002292 -0.000002278 0.000001743 -0.000000623 -0.000001819 0.000000249 -0.000000331 0.000000096 -0.000002130 0.000001867 -0.000000032 0.000003503 -0.000000235 -0.000001703 -0.000005062 -0.000000109 0.000000989 -0.000000849 0.000000843 -0.000001083 -0.000000663 -0.000000004 -0.000000740 0.000001709 0.000001060 -0.000000658 0.000002989 0.000001737 0.000000196 -0.000001228 0.000000999 0.000001378 -0.000003760 -0.000000971 -0.000001512 0.000006837 -0.000015313 0.000003792 -0.000006260 0.000020090 -0.000006009 0.000000747 0.000001253 0.000000098 0.000004103 0.000000309 -0.000000775 -0.000001138 -0.000001244 0.000001942 0.000001029 -0.000000118 0.000000040 0.000001685 -0.000002560 0.000002475 -0.000011114 0.000001520 0.000003185 0.000003372 -0.000003294 0.000001813 0.000002953 -0.000000180 -0.000003844 0.000003809 -0.000000887 0.000002721 -0.000010623 -0.000000398 -0.000006721 -0.000001494 -0.000000626 0.000001869 0.000025074 -0.000002541 -0.000015251 -0.000001672 0.000001296 0.000002628 -0.000006650 0.000005350 0.000002721 -0.000000632 0.000000015 0.000000502 0.000001842 0.000006773 0.000005120 0.000002884 -0.000010744 0.000006884 -0.000001936 -0.000010546 0.000014085 0.000000872 0.000000575 -0.000000533 -0.000000508 0.000001400 -0.000001008 -0.000011583 0.000003344 -0.000008566 182.95279999999997 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;24,28,32,26/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,8.3,9.3;/rA:35nC3C3C3C3C3NHHHCHHCHHBCHHCHHHCHNHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;s23;s24;s24;s24;s26;s28;s28;s28;s26;s32;s32;s32;/rC:-1.2352,-1.0068,.9122;-1.4756,-2.1428,.1913;-1.7142,-2.0488,-1.2114;-1.7136,-.7776,-1.8571;-1.481,.3528,-1.1234;-1.2423,.2011,.2333;-1.9001,-2.9523,-1.7924;-1.4748,-3.1164,.6854;-1.8982,-.7061,-2.9308;-1.4124,1.8407,-1.4175;-2.3982,2.2007,-1.7545;-.7155,2.0471,-2.245;-.979,2.5521,-.0863;-.0034,3.0536,-.1973;-1.6887,3.3457,.1967;-.9157,1.3552,.964;-.9381,-.6889,2.3655;-1.8232,-.9147,2.9832;-.1254,-1.3237,2.7513;-.5899,.8395,2.436;-1.1436,1.3496,3.2393;.4788,.9909,2.6681;3.9221,-.0099,1.2122;4.1037,-.2131,.1301;4.6199,-1.1825,.0549;2.8924,-.2315,-.6513;4.789,.5627,-.245;2.2299,1.0473,-.6661;2.9032,1.8261,-1.0567;1.3444,1.0042,-1.318;1.8888,1.3725,.3456;2.0017,-1.298,-.2638;1.1169,-1.3166,-.9174;2.5091,-2.271,-.3522;1.6384,-1.2002,.7862; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 99 C1[X(C12H20BN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;24,28,32,26/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,8.3,9.3;/rA:35nC3C3C3C3C3NHHHCHHCHHBCHHCHHHCHNHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;s23;s24;s24;s24;s26;s28;s28;s28;s26;s32;s32;s32;/rC:-1.2352,-1.0068,.9122;-1.4756,-2.1428,.1913;-1.7142,-2.0488,-1.2114;-1.7136,-.7776,-1.8571;-1.481,.3528,-1.1234;-1.2423,.2011,.2333;-1.9001,-2.9523,-1.7924;-1.4748,-3.1164,.6854;-1.8982,-.7061,-2.9308;-1.4124,1.8407,-1.4175;-2.3982,2.2007,-1.7545;-.7155,2.0471,-2.245;-.979,2.5521,-.0863;-.0034,3.0536,-.1973;-1.6887,3.3457,.1967;-.9157,1.3552,.964;-.9381,-.6889,2.3655;-1.8232,-.9147,2.9832;-.1254,-1.3237,2.7513;-.5899,.8395,2.436;-1.1436,1.3496,3.2393;.4788,.9909,2.6681;3.9221,-.0099,1.2122;4.1037,-.2131,.1301;4.6199,-1.1825,.0549;2.8924,-.2315,-.6513;4.789,.5627,-.245;2.2299,1.0473,-.6661;2.9032,1.8261,-1.0567;1.3444,1.0042,-1.318;1.8888,1.3725,.3456;2.0017,-1.298,-.2638;1.1169,-1.3166,-.9174;2.5091,-2.271,-.3522;1.6384,-1.2002,.7862; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 1 12 1 14 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_a_TMA.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 12 13 13 13 14 16 17 17 17 19 20 20 23 24 24 24 26 26 28 28 28 32 32 32 2 6 17 3 8 4 7 5 9 6 10 16 11 12 13 30 14 15 16 31 20 18 19 20 35 21 22 24 25 26 27 28 32 29 30 31 33 34 35 1.3668 1.3856 1.5171 1.4259 1.0917 1.4258 1.0902 1.3676 1.0918 1.3858 1.5183 1.4045 1.1022 1.1014 1.5704 2.488 1.1026 1.1016 1.5936 2.5886 1.5933 1.1027 1.101 1.5692 2.6435 1.1009 1.1041 1.1159 1.1009 1.4415 1.101 1.4402 1.4426 1.1011 1.1004 1.116 1.1002 1.1009 1.1153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 11 11 12 10 10 10 10 14 14 15 13 6 6 13 1 1 1 18 18 19 17 16 16 16 17 17 21 23 23 23 25 25 26 24 24 28 26 26 26 29 29 30 12 14 26 26 26 33 33 34 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 12 13 13 13 13 13 13 14 16 16 16 17 17 17 17 17 17 19 20 20 20 20 20 20 24 24 24 24 24 24 26 26 26 28 28 28 28 28 28 30 31 32 32 32 32 32 32 35 6 17 17 3 8 8 4 7 7 5 9 9 6 10 10 5 16 16 11 12 13 12 13 13 30 14 15 16 15 16 16 31 13 20 20 18 19 20 19 20 20 35 17 21 22 21 22 22 25 26 27 26 27 27 28 32 32 29 30 31 30 31 31 28 28 33 34 35 34 35 35 32 117.7258 135.5528 106.7213 119.5696 120.1567 120.2709 120.2799 119.8792 119.8408 119.6042 120.2459 120.1499 117.648 135.5425 106.8092 125.1673 117.3996 117.3508 109.8125 110.9625 106.9861 105.9659 110.9802 112.171 99.5242 111.4009 111.4862 103.2655 105.555 111.8917 113.4159 109.2825 105.3666 105.2059 149.3208 109.6616 111.0596 106.8912 106.1515 110.6378 112.4648 101.8378 103.2022 114.9179 110.352 111.8649 110.9619 105.6599 107.634 113.0296 107.6539 110.2331 107.7797 110.3216 112.3829 112.4951 112.0376 110.5094 109.965 112.9553 108.0347 107.5993 107.6044 150.5197 102.8606 110.4567 110.3249 112.9012 107.9383 107.3826 107.6508 155.9308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 17 17 2 2 17 17 2 2 2 6 6 6 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 1 5 5 5 11 13 5 5 5 11 11 11 12 12 12 10 10 15 16 10 10 14 14 15 15 13 6 6 6 13 13 13 1 18 20 1 1 1 18 18 18 19 19 19 17 23 23 25 25 27 27 24 24 24 32 32 32 24 24 24 28 28 28 26 29 31 26 29 30 26 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 13 13 13 13 13 13 13 13 13 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 32 32 32 2 2 2 2 6 6 6 6 17 17 17 17 17 17 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 16 16 16 16 12 12 12 13 13 13 13 13 13 13 13 13 30 14 14 14 16 16 16 16 16 16 31 20 20 20 20 20 20 19 19 19 20 20 20 20 20 20 20 20 20 35 26 26 26 26 26 26 28 28 28 28 28 28 32 32 32 32 32 32 30 30 30 31 31 31 35 35 35 3 8 3 8 5 16 5 16 18 19 20 18 19 20 4 7 4 7 5 9 5 9 6 10 6 10 1 16 1 16 11 12 13 11 12 13 13 20 13 20 30 30 30 14 15 16 14 15 16 14 15 16 28 31 31 31 6 20 6 20 6 20 28 17 21 22 17 21 22 35 35 35 16 21 22 16 21 22 16 21 22 32 28 32 28 32 28 32 29 30 31 29 30 31 33 34 35 33 34 35 12 12 12 14 14 14 19 19 19 0.3348 179.7174 -179.5436 -0.1611 0.3295 -176.2758 -179.7594 3.6353 -67.1366 49.872 172.8865 112.9758 -130.0157 -7.0012 -0.5389 179.6087 -179.9207 0.2269 0.0875 -179.8838 179.94 -0.0313 0.5313 -179.2608 -179.4974 0.7105 -0.7749 175.8319 179.073 -4.3202 64.0725 -52.7429 -175.3981 -115.7352 127.4494 4.7943 178.7406 1.3284 1.8646 -175.5475 -56.7619 -175.9146 62.8382 116.5977 -125.7695 -3.6566 -123.6202 -5.9874 116.1256 -5.3011 112.3317 -125.5554 -81.4007 -87.7075 151.1311 27.3224 1.3128 176.4142 -118.6052 56.4961 122.1225 -62.7761 99.7406 -5.4492 -127.507 113.1672 179.4457 57.3879 -61.9379 45.0386 164.1741 -74.7063 7.4961 131.5821 -110.6951 -111.8519 12.2341 129.9569 129.6326 -106.2814 11.4414 -55.4959 63.8099 -63.7613 -175.6928 56.736 -56.7758 175.6531 57.6105 176.7915 -62.9884 -174.5759 -55.3949 64.8252 -176.7672 -57.5107 62.9861 55.479 174.7355 -64.7677 173.5262 -65.7898 50.1174 -157.2993 80.4564 -35.7371 140.7339 18.7415 -97.2531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00035 0.00052 0.00064 0.00132 0.00212 0.00299 0.00371 0.00464 0.00480 0.00517 0.00551 0.01022 0.01179 0.01258 0.01306 0.01452 0.01578 0.02071 0.02269 0.02300 0.02558 0.02648 0.02721 0.03018 0.03281 0.03618 0.03943 0.03981 0.04258 0.04358 0.04469 0.04995 0.05308 0.05355 0.05431 0.05575 0.06057 0.06076 0.06179 0.06206 0.06451 0.06935 0.07861 0.08099 0.09586 0.10504 0.10975 0.11391 0.11835 0.11846 0.13107 0.13716 0.14870 0.15158 0.16151 0.16400 0.17616 0.17991 0.18438 0.19180 0.19411 0.20225 0.20466 0.21425 0.22102 0.23695 0.26213 0.27812 0.28717 0.29809 0.30177 0.30413 0.30853 0.31196 0.32711 0.33148 0.33403 0.33485 0.33624 0.33784 0.33958 0.34073 0.34154 0.34191 0.34267 0.34280 0.34548 0.36227 0.36347 0.36634 0.36953 0.37355 0.37893 0.38220 0.39525 0.39862 0.45296 0.55510 Angle between quadratic step and forces= 74.47 degrees. 1 2 3 0.00419088 0.00004731 0.00000001 0.00002666 0.00000733 0.00000733 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.58283 2.61842 2.86693 2.69454 2.06307 2.69443 2.06011 2.58442 2.06314 2.61880 2.86910 2.65409 2.08288 2.08128 2.96758 4.70165 2.08369 2.08181 3.01156 4.89183 3.01093 2.08371 2.08067 2.96529 4.99542 2.08037 2.08643 2.10865 2.08031 2.72411 2.08067 2.72162 2.72608 2.08086 2.07950 2.10901 2.07912 2.08035 2.10761 2.05470 2.36584 1.86264 2.08688 2.09713 2.09912 2.09928 2.09229 2.09162 2.08749 2.09869 2.09701 2.05334 2.36566 1.86417 2.18458 2.04901 2.04816 1.91659 1.93666 1.86726 1.84945 1.93697 1.95775 1.73702 1.94431 1.94580 1.80232 1.84228 1.95288 1.97948 1.90734 1.83899 1.83619 2.60614 1.91396 1.93836 1.86560 1.85269 1.93099 1.96288 1.77741 1.80122 2.00569 1.92601 1.95241 1.93665 1.84411 1.87857 1.97274 1.87891 1.92393 1.88111 1.92547 1.96145 1.96341 1.95543 1.92875 1.91925 1.97144 1.88556 1.87796 1.87805 2.62706 1.79526 1.92783 1.92553 1.97050 1.88388 1.87418 1.87886 2.72151 0.00584 3.13666 -3.13363 -0.00281 0.00575 -3.07659 -3.13739 0.06345 -1.17175 0.87043 3.01744 1.97180 -2.26920 -0.12219 -0.00941 3.13476 -3.14021 0.00396 0.00153 -3.13956 3.14055 -0.00055 0.00927 -3.12869 -3.13282 0.01240 -0.01352 3.06885 3.12541 -0.07540 1.11828 -0.92054 -3.06127 -2.01996 2.22441 0.08368 3.11961 0.02319 0.03254 -3.06388 -0.99068 -3.07029 1.09673 2.03501 -2.19509 -0.06382 -2.15758 -0.10450 2.02677 -0.09252 1.96056 -2.19136 -1.42071 -1.53078 2.63774 0.47687 0.02291 3.07901 -2.07005 0.98604 2.13144 -1.09565 1.74080 -0.09511 -2.22542 1.97514 3.13192 1.00161 -1.08102 0.78607 2.86538 -1.30387 0.13083 2.29654 -1.93199 -1.95218 0.21352 2.26818 2.26252 -1.85496 0.19969 -0.96859 1.11369 -1.11284 -3.06642 0.99023 -0.99092 3.06572 1.00549 3.08559 -1.09935 -3.04693 -0.96682 1.13141 -3.08517 -1.00375 1.09931 0.96829 3.04971 -1.13041 3.02860 -1.14825 0.87471 -2.74539 1.40423 -0.62373 2.45627 0.32710 -1.69739 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00009 -0.00018 -0.00017 -0.00010 -0.00009 0.00037 0.00082 0.00036 0.00082 -0.00145 -0.00140 -0.00121 -0.00145 -0.00140 -0.00120 0.00035 -0.00023 -0.00007 -0.00065 -0.00263 -0.00268 -0.00278 0.00171 0.00158 0.00113 0.00196 0.00183 0.00137 0.00196 0.00182 0.00137 0.00487 -0.00261 -0.00247 -0.00227 -0.00067 0.00042 -0.00098 0.00011 -0.00097 0.00013 0.00598 0.00109 0.00127 0.00133 -0.00001 0.00018 0.00023 -0.00532 -0.00524 -0.00514 -0.00153 -0.00188 -0.00194 -0.00187 -0.00222 -0.00228 -0.00182 -0.00217 -0.00223 0.02040 -0.00007 0.00023 -0.00008 0.00022 -0.00005 0.00025 -0.00031 -0.00031 -0.00028 -0.00058 -0.00059 -0.00056 0.00012 0.00014 0.00027 0.00041 0.00042 0.00055 0.00153 0.00155 0.00159 -0.00036 -0.00033 -0.00032 -0.01538 -0.01532 -0.01531 2.58283 2.61841 2.86696 2.69452 2.06308 2.69443 2.06011 2.58441 2.06314 2.61881 2.86911 2.65408 2.08287 2.08130 2.96761 4.70276 2.08370 2.08184 3.01156 4.90828 3.01094 2.08369 2.08071 2.96533 4.99671 2.08039 2.08641 2.10866 2.08031 2.72411 2.08067 2.72166 2.72616 2.08086 2.07947 2.10902 2.07913 2.08034 2.10754 2.05471 2.36577 1.86270 2.08690 2.09711 2.09912 2.09926 2.09230 2.09162 2.08749 2.09869 2.09700 2.05336 2.36562 1.86420 2.18456 2.04903 2.04819 1.91672 1.93650 1.86728 1.84943 1.93710 1.95766 1.73665 1.94437 1.94570 1.80234 1.84220 1.95334 1.97913 1.90338 1.83900 1.83623 2.60614 1.91411 1.93820 1.86566 1.85265 1.93119 1.96268 1.77904 1.80127 2.00540 1.92631 1.95237 1.93670 1.84406 1.87854 1.97277 1.87889 1.92393 1.88114 1.92548 1.96136 1.96333 1.95531 1.92876 1.91932 1.97134 1.88552 1.87799 1.87809 2.63387 1.78851 1.92786 1.92554 1.97049 1.88388 1.87406 1.87897 2.72796 0.00585 3.13672 -3.13355 -0.00268 0.00548 -3.07733 -3.13772 0.06266 -1.17001 0.87213 3.01883 1.97361 -2.26744 -0.12074 -0.00925 3.13486 -3.14011 0.00400 0.00146 -3.13971 3.14054 -0.00064 0.00909 -3.12887 -3.13292 0.01231 -0.01316 3.06967 3.12577 -0.07458 1.11682 -0.92194 -3.06248 -2.02141 2.22301 0.08248 3.11996 0.02296 0.03247 -3.06453 -0.99331 -3.07297 1.09396 2.03673 -2.19351 -0.06269 -2.15562 -0.10267 2.02815 -0.09056 1.96238 -2.18999 -1.41584 -1.53340 2.63526 0.47460 0.02224 3.07943 -2.07104 0.98616 2.13047 -1.09552 1.74678 -0.09402 -2.22414 1.97647 3.13191 1.00178 -1.08079 0.78075 2.86014 -1.30901 0.12930 2.29466 -1.93394 -1.95405 0.21131 2.26590 2.26070 -1.85713 0.19746 -0.94818 1.11362 -1.11261 -3.06650 0.99045 -0.99098 3.06597 1.00519 3.08528 -1.09964 -3.04751 -0.96741 1.13085 -3.08505 -1.00361 1.09958 0.96870 3.05013 -1.12986 3.03013 -1.14670 0.87630 -2.74576 1.40390 -0.62405 2.44089 0.31178 -1.71270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.022611 0.004229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.977575e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 310 A 310 515 325 56 55 1011.9243105515 35 35 35 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 -0.0297445417 0.000000 1.366774 0.000000 2.413436 1.425887 0.000000 2.819645 2.473135 1.425831 0.000000 2.460144 2.820726 2.414535 1.367616 0.000000 1.385607 2.355873 2.715105 2.355799 1.385811 0.000000 3.397324 2.184119 1.090162 2.183654 3.398110 3.805263 0.000000 2.135219 1.091732 2.189623 3.462793 3.912366 3.356173 2.519310 0.000000 3.911311 3.462663 2.189332 1.091765 2.135930 3.356277 2.518222 4.366351 0.000000 3.683369 4.296614 3.906681 2.672010 1.518262 2.332917 4.832354 5.385039 3.002057 0.000000 4.330342 4.848062 4.338400 3.057730 2.157407 3.047271 5.177213 5.922590 3.175444 1.102214 0.000000 4.423096 4.905957 4.340753 3.020860 2.171310 3.134808 5.157734 5.985349 3.073965 1.101367 1.759463 0.000000 3.705127 4.729234 4.793173 3.842174 2.482793 2.387160 5.835882 5.742149 4.421758 1.570376 2.218204 2.232593 0.000000 4.385827 5.414962 5.476343 4.512035 3.214882 3.139666 6.497195 6.404148 5.019772 2.223860 2.981180 2.390229 1.102639 0.000000 4.434193 5.492699 5.575354 4.606591 3.277688 3.176378 6.608068 6.484081 5.122737 2.224191 2.370958 2.931785 1.101648 1.755257 0.000000 2.384035 3.625830 4.117904 3.625515 2.383590 1.404485 5.207820 4.514960 4.514852 2.480789 3.209851 3.288855 1.593647 2.250753 2.269081 0.000000 1.517113 2.670263 3.904617 4.294212 3.681354 2.330487 4.830833 3.000622 5.382688 4.575542 5.239904 5.365819 4.064101 4.631258 4.641731 2.478496 0.000000 2.154805 3.069789 4.346506 4.843461 4.311295 3.023948 5.192629 3.201330 5.918104 5.208386 5.699313 6.110054 4.706673 5.401409 5.092565 3.170630 1.102654 0.000000 2.171270 3.007919 4.330406 4.904895 4.434097 3.148473 5.142633 3.049985 5.984157 5.389720 6.155438 6.055823 4.878745 5.279246 5.547421 3.315922 1.101044 1.761704 0.000000 2.479374 3.836358 4.786412 4.723202 3.701332 2.384350 5.828710 4.415524 5.736109 4.065517 4.762647 4.835839 3.073427 3.490073 3.535941 1.593316 1.569163 2.213097 2.234937 0.000000 3.313018 4.647274 5.628733 5.551832 4.487736 3.219407 6.663019 5.155252 6.547115 4.690322 5.218813 5.544969 3.540097 4.001766 3.679560 2.286620 2.227308 2.377906 2.901974 1.100884 0.000000 3.164171 4.446888 5.394399 5.330319 4.315483 3.084572 6.411274 4.961607 6.314902 4.581653 5.412987 5.165308 3.485577 3.563447 4.043697 2.231883 2.218306 3.004984 2.393637 1.104092 1.757026 0.000000 5.261319 5.892961 6.465149 6.463070 5.897417 5.260598 7.182170 6.249323 7.178073 6.228719 7.323497 6.139196 5.680683 5.175012 6.616051 5.032792 5.041099 6.079751 4.525162 4.751573 5.623029 3.870062 0.000000 5.453885 5.903875 6.246299 6.173209 5.751503 5.362997 6.873467 6.313153 6.755334 6.086099 7.186956 5.828677 5.790214 5.257992 6.798621 5.324361 5.535582 6.615099 5.097901 5.334304 6.296236 4.585908 1.115851 0.000000 5.920134 6.172212 6.517235 6.628241 6.400516 6.025940 7.003974 6.425131 7.185219 6.906310 7.998374 6.647258 6.731633 6.275599 7.766826 6.157040 6.039359 7.082344 5.459656 6.074568 7.054746 5.357331 1.789202 1.100853 0.000000 4.481336 4.841761 4.983654 4.792472 4.437421 4.250334 5.627922 5.401969 5.326484 4.838642 5.926447 4.555023 4.801546 4.402630 5.873799 4.430343 4.897225 5.992693 4.677292 4.775403 5.824508 4.282243 2.140490 1.441537 2.094648 0.000000 6.331890 6.837780 7.074219 6.832210 6.334658 6.061014 7.713226 7.323629 7.317220 6.439349 7.524400 6.041680 6.103446 5.401214 7.064002 5.884954 6.417199 7.504945 6.056974 6.016356 6.924912 5.219840 1.789581 1.101042 1.778879 2.095889 0.000000 4.326321 4.964150 5.043703 4.505595 3.802931 3.685289 5.858554 5.734715 5.024421 3.802749 4.892284 3.488244 3.591345 3.038538 4.624150 3.556246 4.716060 5.796031 4.779882 4.197307 5.169491 3.766473 2.740206 2.394453 3.347217 1.440217 2.638326 0.000000 5.387800 6.040217 6.029871 5.360549 4.625643 4.635781 6.815197 6.828592 5.742672 4.330750 5.360257 3.815219 4.067017 3.270121 4.996612 4.346192 5.726496 6.794978 5.796083 5.037296 5.921095 4.522129 3.091363 2.647253 3.637914 2.097144 2.410578 1.101146 0.000000 3.958784 4.487100 4.322857 3.580104 2.906059 3.121323 5.138679 5.379587 4.005118 2.882706 3.953414 2.488006 3.051467 2.696801 4.120311 3.230931 4.652382 5.675889 4.913060 4.226232 5.203654 4.079021 3.751554 3.345454 4.170754 2.089839 3.634682 1.100422 1.781497 0.000000 3.967534 4.868320 5.206796 4.738372 3.814826 3.344943 6.134392 5.619511 5.421851 3.771690 4.845020 3.734707 3.130821 2.588644 4.088289 2.871908 4.039910 5.095788 4.136902 3.286012 4.191584 2.743696 2.606969 2.732460 3.751222 2.138584 3.068471 1.116042 1.789196 1.788672 0.000000 3.456185 3.607288 3.907589 4.075941 3.948842 3.608070 4.505289 4.036468 4.761584 4.779033 5.815720 4.743193 4.872306 4.791833 5.949419 4.130153 3.990832 5.031824 3.689931 4.309802 5.401292 4.019246 2.743290 2.397986 2.640057 1.442578 3.351348 2.390474 3.346887 2.615995 2.741496 0.000000 2.995888 2.938128 2.938906 3.030729 3.094879 3.032029 3.541657 3.538961 3.676579 4.076305 5.042630 4.053941 4.477737 4.568648 5.554260 3.848296 3.923559 4.900959 3.873241 4.336710 5.430998 4.311315 3.756577 3.351997 3.637957 2.097841 4.179522 2.624901 3.617640 2.366085 3.069577 1.100220 0.000000 4.149257 4.023608 4.315445 4.725055 4.837320 4.530670 4.688201 4.202618 5.340607 5.780944 6.785573 5.711922 5.958138 5.889661 7.033509 5.158543 4.666049 5.633149 4.179595 5.201261 6.272882 4.887145 3.091390 2.647687 2.409620 2.096710 3.638617 3.344770 4.175887 3.607753 3.761232 1.100876 1.780028 0.000000 2.882881 3.307505 3.993742 4.289730 3.973536 3.250865 4.715926 3.657003 5.154380 4.838527 5.857964 5.027288 4.657456 4.664563 5.664197 3.617357 3.065020 4.109872 2.643461 3.442113 4.500990 3.112482 2.610293 2.735353 3.069893 2.139418 3.754622 2.740468 3.762263 3.061569 2.622184 1.115297 1.785372 1.788964 0.000000 C12H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;24,28,32,26/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,8.3,9.3;/rA:35nC3C3C3C3C3NHHHCHHCHHBCHHCHHHCHNHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;s23;s24;s24;s24;s26;s28;s28;s28;s26;s32;s32;s32;/rC:-1.2376,-1.0081,.9012;-1.4786,-2.141,.1754;-1.7135,-2.0412,-1.2274;-1.7088,-.7676,-1.8684;-1.4756,.3596,-1.1299;-1.2406,.2023,.2268;-1.9,-2.9421,-1.8123;-1.4811,-3.1163,.6659;-1.8905,-.6917,-2.9423;-1.4032,1.8484,-1.4183;-2.3873,2.2118,-1.7563;-.7037,2.0564,-2.2432;-.9716,2.5539,-.0833;.0054,3.0538,-.1901;-1.6803,3.348,.2009;-.9133,1.3529,.9627;-.9434,-.6963,2.3564;-1.8305,-.9226,2.971;-.133,-1.3343,2.7418;-.5923,.8311,2.4335;-1.1469,1.3393,3.2373;.4762,.9794,2.6688;3.921,-.0232,1.2176;4.1048,-.2228,.1352;4.6192,-1.1929,.0577;2.8954,-.2356,-.6492;4.7926,.5531,-.2353;2.2356,1.0445,-.6609;2.9116,1.8234,-1.0469;1.3517,1.0057,-1.3151;1.8927,1.3667,.3511;2.0015,-1.3018,-.2679;1.1183,-1.3161,-.9237;2.5071,-2.2755,-.3587;1.6359,-1.2071,.7815; 0.7049288 0.4648118 0.4423630 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= 325 325 325 325 325 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -603.057144788814 -603.057144789 1 0.7878 5.959271853169e+02 -3.418567758625e+03 1.207688862510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644384 LenY= 1572538318 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. 0.7878 Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10529 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 1.70D+02 5.72D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 1.39D+01 5.86D-01. 105 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 4.28D-01 1.59D-01. 105 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 8.23D-03 1.55D-02. 105 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 7.34D-05 1.11D-03. 105 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 8.08D-07 1.05D-04. 103 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 8.36D-09 8.40D-06. 47 vectors produced by pass 7 Test12= 2.82D-14 1.00D-09 XBig12= 5.89D-11 6.20D-07. 8 vectors produced by pass 8 Test12= 2.82D-14 1.00D-09 XBig12= 3.90D-13 4.36D-08. 3 vectors produced by pass 9 Test12= 2.82D-14 1.00D-09 XBig12= 3.60D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 791 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.48 Bohr**3. 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AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;24,28,32,26/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,8.3,9.3;/rA:35nC3C3C3C3C3NHHHCHHCHHBCHHCHHHCHNHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;s23;s24;s24;s24;s26;s28;s28;s28;s26;s32;s32;s32;/rC:-1.2352,-1.0068,.9122;-1.4756,-2.1428,.1913;-1.7142,-2.0488,-1.2114;-1.7136,-.7776,-1.8571;-1.481,.3528,-1.1234;-1.2423,.2011,.2333;-1.9001,-2.9523,-1.7924;-1.4748,-3.1164,.6854;-1.8982,-.7061,-2.9308;-1.4124,1.8407,-1.4175;-2.3982,2.2007,-1.7545;-.7155,2.0471,-2.245;-.979,2.5521,-.0863;-.0034,3.0536,-.1973;-1.6887,3.3457,.1967;-.9157,1.3552,.964;-.9381,-.6889,2.3655;-1.8232,-.9147,2.9832;-.1254,-1.3237,2.7513;-.5899,.8395,2.436;-1.1436,1.3496,3.2393;.4788,.9909,2.6681;3.9221,-.0099,1.2122;4.1037,-.2131,.1301;4.6199,-1.1825,.0549;2.8924,-.2315,-.6513;4.789,.5627,-.245;2.2299,1.0473,-.6661;2.9032,1.8261,-1.0567;1.3444,1.0042,-1.318;1.8888,1.3725,.3456;2.0017,-1.298,-.2638;1.1169,-1.3166,-.9174;2.5091,-2.271,-.3522;1.6384,-1.2002,.7862; chk=63_a_TMA.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 12 12 12 12 14 1 1 1 12 1 1 12 1 1 11 12 1 1 12 1 1 1 12 1 14 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 0 1 1 0 1 1 3 0 1 1 0 1 1 1 0 1 2 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "63_a_TMA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 840 A 745 A 745 1105 840 56 55 1011.9243105515 35 35 35 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 -0.0297445417 0.000000 1.366774 0.000000 2.413436 1.425887 0.000000 2.819645 2.473135 1.425831 0.000000 2.460144 2.820726 2.414535 1.367616 0.000000 1.385607 2.355873 2.715105 2.355799 1.385811 0.000000 3.397324 2.184119 1.090162 2.183654 3.398110 3.805263 0.000000 2.135219 1.091732 2.189623 3.462793 3.912366 3.356173 2.519310 0.000000 3.911311 3.462663 2.189332 1.091765 2.135930 3.356277 2.518222 4.366351 0.000000 3.683369 4.296614 3.906681 2.672010 1.518262 2.332917 4.832354 5.385039 3.002057 0.000000 4.330342 4.848062 4.338400 3.057730 2.157407 3.047271 5.177213 5.922590 3.175444 1.102214 0.000000 4.423096 4.905957 4.340753 3.020860 2.171310 3.134808 5.157734 5.985349 3.073965 1.101367 1.759463 0.000000 3.705127 4.729234 4.793173 3.842174 2.482793 2.387160 5.835882 5.742149 4.421758 1.570376 2.218204 2.232593 0.000000 4.385827 5.414962 5.476343 4.512035 3.214882 3.139666 6.497195 6.404148 5.019772 2.223860 2.981180 2.390229 1.102639 0.000000 4.434193 5.492699 5.575354 4.606591 3.277688 3.176378 6.608068 6.484081 5.122737 2.224191 2.370958 2.931785 1.101648 1.755257 0.000000 2.384035 3.625830 4.117904 3.625515 2.383590 1.404485 5.207820 4.514960 4.514852 2.480789 3.209851 3.288855 1.593647 2.250753 2.269081 0.000000 1.517113 2.670263 3.904617 4.294212 3.681354 2.330487 4.830833 3.000622 5.382688 4.575542 5.239904 5.365819 4.064101 4.631258 4.641731 2.478496 0.000000 2.154805 3.069789 4.346506 4.843461 4.311295 3.023948 5.192629 3.201330 5.918104 5.208386 5.699313 6.110054 4.706673 5.401409 5.092565 3.170630 1.102654 0.000000 2.171270 3.007919 4.330406 4.904895 4.434097 3.148473 5.142633 3.049985 5.984157 5.389720 6.155438 6.055823 4.878745 5.279246 5.547421 3.315922 1.101044 1.761704 0.000000 2.479374 3.836358 4.786412 4.723202 3.701332 2.384350 5.828710 4.415524 5.736109 4.065517 4.762647 4.835839 3.073427 3.490073 3.535941 1.593316 1.569163 2.213097 2.234937 0.000000 3.313018 4.647274 5.628733 5.551832 4.487736 3.219407 6.663019 5.155252 6.547115 4.690322 5.218813 5.544969 3.540097 4.001766 3.679560 2.286620 2.227308 2.377906 2.901974 1.100884 0.000000 3.164171 4.446888 5.394399 5.330319 4.315483 3.084572 6.411274 4.961607 6.314902 4.581653 5.412987 5.165308 3.485577 3.563447 4.043697 2.231883 2.218306 3.004984 2.393637 1.104092 1.757026 0.000000 5.261319 5.892961 6.465149 6.463070 5.897417 5.260598 7.182170 6.249323 7.178073 6.228719 7.323497 6.139196 5.680683 5.175012 6.616051 5.032792 5.041099 6.079751 4.525162 4.751573 5.623029 3.870062 0.000000 5.453885 5.903875 6.246299 6.173209 5.751503 5.362997 6.873467 6.313153 6.755334 6.086099 7.186956 5.828677 5.790214 5.257992 6.798621 5.324361 5.535582 6.615099 5.097901 5.334304 6.296236 4.585908 1.115851 0.000000 5.920134 6.172212 6.517235 6.628241 6.400516 6.025940 7.003974 6.425131 7.185219 6.906310 7.998374 6.647258 6.731633 6.275599 7.766826 6.157040 6.039359 7.082344 5.459656 6.074568 7.054746 5.357331 1.789202 1.100853 0.000000 4.481336 4.841761 4.983654 4.792472 4.437421 4.250334 5.627922 5.401969 5.326484 4.838642 5.926447 4.555023 4.801546 4.402630 5.873799 4.430343 4.897225 5.992693 4.677292 4.775403 5.824508 4.282243 2.140490 1.441537 2.094648 0.000000 6.331890 6.837780 7.074219 6.832210 6.334658 6.061014 7.713226 7.323629 7.317220 6.439349 7.524400 6.041680 6.103446 5.401214 7.064002 5.884954 6.417199 7.504945 6.056974 6.016356 6.924912 5.219840 1.789581 1.101042 1.778879 2.095889 0.000000 4.326321 4.964150 5.043703 4.505595 3.802931 3.685289 5.858554 5.734715 5.024421 3.802749 4.892284 3.488244 3.591345 3.038538 4.624150 3.556246 4.716060 5.796031 4.779882 4.197307 5.169491 3.766473 2.740206 2.394453 3.347217 1.440217 2.638326 0.000000 5.387800 6.040217 6.029871 5.360549 4.625643 4.635781 6.815197 6.828592 5.742672 4.330750 5.360257 3.815219 4.067017 3.270121 4.996612 4.346192 5.726496 6.794978 5.796083 5.037296 5.921095 4.522129 3.091363 2.647253 3.637914 2.097144 2.410578 1.101146 0.000000 3.958784 4.487100 4.322857 3.580104 2.906059 3.121323 5.138679 5.379587 4.005118 2.882706 3.953414 2.488006 3.051467 2.696801 4.120311 3.230931 4.652382 5.675889 4.913060 4.226232 5.203654 4.079021 3.751554 3.345454 4.170754 2.089839 3.634682 1.100422 1.781497 0.000000 3.967534 4.868320 5.206796 4.738372 3.814826 3.344943 6.134392 5.619511 5.421851 3.771690 4.845020 3.734707 3.130821 2.588644 4.088289 2.871908 4.039910 5.095788 4.136902 3.286012 4.191584 2.743696 2.606969 2.732460 3.751222 2.138584 3.068471 1.116042 1.789196 1.788672 0.000000 3.456185 3.607288 3.907589 4.075941 3.948842 3.608070 4.505289 4.036468 4.761584 4.779033 5.815720 4.743193 4.872306 4.791833 5.949419 4.130153 3.990832 5.031824 3.689931 4.309802 5.401292 4.019246 2.743290 2.397986 2.640057 1.442578 3.351348 2.390474 3.346887 2.615995 2.741496 0.000000 2.995888 2.938128 2.938906 3.030729 3.094879 3.032029 3.541657 3.538961 3.676579 4.076305 5.042630 4.053941 4.477737 4.568648 5.554260 3.848296 3.923559 4.900959 3.873241 4.336710 5.430998 4.311315 3.756577 3.351997 3.637957 2.097841 4.179522 2.624901 3.617640 2.366085 3.069577 1.100220 0.000000 4.149257 4.023608 4.315445 4.725055 4.837320 4.530670 4.688201 4.202618 5.340607 5.780944 6.785573 5.711922 5.958138 5.889661 7.033509 5.158543 4.666049 5.633149 4.179595 5.201261 6.272882 4.887145 3.091390 2.647687 2.409620 2.096710 3.638617 3.344770 4.175887 3.607753 3.761232 1.100876 1.780028 0.000000 2.882881 3.307505 3.993742 4.289730 3.973536 3.250865 4.715926 3.657003 5.154380 4.838527 5.857964 5.027288 4.657456 4.664563 5.664197 3.617357 3.065020 4.109872 2.643461 3.442113 4.500990 3.112482 2.610293 2.735353 3.069893 2.139418 3.754622 2.740468 3.762263 3.061569 2.622184 1.115297 1.785372 1.788964 0.000000 C12H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:3,2,4,17,10,20,13,1,5,16,6;24,28,32,26/E:(2,3)(4,5)(6,7)(8,9);(1,2,3)/CRV:1.3,2.3,3.3,8.3,9.3;/rA:35nC3C3C3C3C3NHHHCHHCHHBCHHCHHHCHNHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s10;s10;s13;s13;s6s13;s1;s17;s17;s16s17;s20;s20;;s23;s24;s24;s24;s26;s28;s28;s28;s26;s32;s32;s32;/rC:-1.2376,-1.0081,.9012;-1.4786,-2.141,.1754;-1.7135,-2.0412,-1.2274;-1.7088,-.7676,-1.8684;-1.4756,.3596,-1.1299;-1.2406,.2023,.2268;-1.9,-2.9421,-1.8123;-1.4811,-3.1163,.6659;-1.8905,-.6917,-2.9423;-1.4032,1.8484,-1.4183;-2.3873,2.2118,-1.7563;-.7037,2.0564,-2.2432;-.9716,2.5539,-.0833;.0054,3.0538,-.1901;-1.6803,3.348,.2009;-.9133,1.3529,.9627;-.9434,-.6963,2.3564;-1.8305,-.9226,2.971;-.133,-1.3343,2.7418;-.5923,.8311,2.4335;-1.1469,1.3393,3.2373;.4762,.9794,2.6688;3.921,-.0232,1.2176;4.1048,-.2228,.1352;4.6192,-1.1929,.0577;2.8954,-.2356,-.6492;4.7926,.5531,-.2353;2.2356,1.0445,-.6609;2.9116,1.8234,-1.0469;1.3517,1.0057,-1.3151;1.8927,1.3667,.3511;2.0015,-1.3018,-.2679;1.1183,-1.3161,-.9237;2.5071,-2.2755,-.3587;1.6359,-1.2071,.7815; 0.7049288 0.4648118 0.4423630 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= 835 834 835 835 835 MxSgAt= 35 MxSgA2= 35. 1 open 1 1 1 -603.392907328156 -603.543169530292 -0.150262202136 -603.698877691405 -0.155708161113 -603.699104292351 -0.000226600946 -603.699169277839 -0.000064985488 -603.699181636533 -0.000012358694 -603.699182282505 -0.000000645972 -603.699182465908 -0.000000183403 -603.699182555211 -0.000000089303 -603.699182597065 -0.000000041854 -603.699182607651 -0.000000010586 -603.699182609231 -0.000000001580 -603.699182609385 -0.000000000154 -603.699182609408 -0.000000000024 -603.699182609 14 0.7861 6.001245061645e+02 -3.424032041120e+03 1.208313786337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571434594 LenY= 1570728154 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. 0.7861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C N H H H C H H C H H B C H H C H H H C H N H C H H H C H H H 13 13 13 13 13 14 1 1 1 13 1 1 13 1 1 11 13 1 1 13 1 1 1 13 1 14 1 13 1 1 1 13 1 1 1 0.01914 -0.02871 0.03447 -0.02884 0.01928 -0.01647 -0.00766 0.00176 0.00178 -0.00923 0.00596 0.00460 -0.00595 0.00469 0.00401 0.00669 -0.00915 0.00623 0.00406 -0.00591 0.00357 0.00514 0.00000 0.00001 0.00000 -0.00005 -0.00000 0.00042 0.00005 -0.00001 0.00007 0.00017 0.00003 0.00002 0.00008 21.51931 -32.27968 38.74811 -32.41891 21.67874 -5.32199 -34.21816 7.85059 7.96599 -10.37400 26.65271 20.54524 -6.69274 20.94927 17.92728 9.59805 -10.28422 27.82956 18.13331 -6.64926 15.97331 22.95755 0.00906 0.01229 0.00423 -0.01660 -0.01348 0.47688 0.23772 -0.05173 0.31033 0.19565 0.12314 0.10603 0.35674 7.67863 -11.51819 13.82629 -11.56787 7.73551 -1.89902 -12.20989 2.80128 2.84246 -3.70170 9.51035 7.33105 -2.38813 7.47522 6.39690 3.42482 -3.66966 9.93028 6.47042 -2.37262 5.69967 8.19183 0.00323 0.00438 0.00151 -0.00592 -0.00481 0.17016 0.08482 -0.01846 0.11073 0.06981 0.04394 0.03783 0.12729 7.17807 -10.76734 12.92498 -10.81379 7.23125 -1.77522 -11.41395 2.61867 2.65717 -3.46039 8.89039 6.85316 -2.23246 6.98792 5.97990 3.20156 -3.43045 9.28294 6.04862 -2.21795 5.32812 7.65782 0.00302 0.00410 0.00141 -0.00554 -0.00450 0.15907 0.07929 -0.01725 0.10352 0.06526 0.04108 0.03537 0.11900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 0.353048 -0.132790 0.547379 -0.135249 0.356593 0.155937 0.003630 -0.006088 -0.006343 0.001726 -0.002684 -0.003457 0.000957 -0.001760 -0.002848 0.094908 0.001865 -0.003884 -0.002241 0.001021 -0.003078 -0.000409 0.001401 0.001449 0.001083 0.002301 0.001030 0.002450 0.001445 0.003919 0.004186 0.003180 0.004989 0.002102 0.004969 -0.186547 0.063857 -0.279054 0.079286 -0.183413 -0.082093 0.013106 0.000597 0.008105 -0.001239 0.003824 0.002663 0.004166 0.003647 0.004913 -0.046934 -0.002330 -0.002785 -0.002236 -0.001656 -0.000974 -0.001781 -0.000731 -0.000705 -0.000516 -0.001326 -0.000496 -0.002326 -0.000540 -0.002289 -0.001943 -0.002007 -0.002171 -0.000783 -0.002469 -0.166501 0.068933 -0.268325 0.055964 -0.173180 -0.073844 -0.016736 0.005491 -0.001761 -0.000488 -0.001140 0.000794 -0.005124 -0.001887 -0.002065 -0.047974 0.000465 0.006669 0.004477 0.000636 0.004052 0.002190 -0.000669 -0.000743 -0.000567 -0.000975 -0.000534 -0.000124 -0.000905 -0.001630 -0.002242 -0.001173 -0.002818 -0.001319 -0.002500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.053954 0.020509 -0.075635 0.019968 -0.049431 -0.026571 0.007025 0.001523 0.001458 -0.000804 -0.003119 0.002270 0.001015 0.002868 -0.001323 -0.023478 -0.000918 0.000582 -0.001021 0.002688 0.000053 0.000941 0.000050 -0.000000 -0.000214 0.000048 0.000184 0.001258 0.001153 0.002498 0.002035 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2.59175 2.60097 2.60409 2.60898 2.62045 2.63590 2.65349 2.65565 2.67476 2.68790 2.69277 2.70719 2.71619 2.72787 2.73164 2.73869 2.74866 2.76600 2.77107 2.77791 2.78726 2.78782 2.79912 2.81209 2.81776 2.82334 2.83912 2.85258 2.87015 2.87587 2.88322 2.88988 2.89435 2.90107 2.91062 2.92108 2.92646 2.92989 2.93948 2.94178 2.95281 2.96290 2.96852 2.97638 2.99147 2.99804 3.00344 3.00702 3.00821 3.01524 3.02806 3.03435 3.03744 3.05690 3.06156 3.06387 3.08542 3.09345 3.10609 3.10896 3.11802 3.12287 3.12561 3.13270 3.14395 3.14679 3.16140 3.16715 3.17428 3.17564 3.18653 3.19376 3.21120 3.21335 3.22939 3.23310 3.23602 3.24550 3.25591 3.26166 3.26879 3.27554 3.28112 3.28607 3.29005 3.30212 3.31133 3.31356 3.32250 3.33937 3.34160 3.34443 3.34970 3.35567 3.36296 3.37069 3.38310 3.39628 3.40098 3.40751 3.41429 3.42652 3.43125 3.43954 3.45018 3.45493 3.46464 3.46670 3.47533 3.49214 3.49688 3.50889 3.51334 3.51829 3.52859 3.53388 3.53874 3.54572 3.55352 3.56707 3.56883 3.57113 3.57527 3.58769 3.59507 3.60213 3.60674 3.61654 3.62415 3.62530 3.63688 3.63968 3.65110 3.65429 3.65722 3.67172 3.68368 3.69554 3.69806 3.71533 3.72024 3.72445 3.73453 3.73872 3.74804 3.75822 3.76203 3.76641 3.77530 3.77974 3.79645 3.80164 3.80745 3.81957 3.82239 3.82676 3.83073 3.83795 3.84787 3.85210 3.86483 3.87401 3.89403 3.91519 3.91961 3.92627 3.93286 3.93695 3.94536 3.94972 3.95923 3.96141 3.97559 3.97936 3.98632 3.98845 3.99539 4.00573 4.01355 4.02417 4.03938 4.04583 4.04864 4.05363 4.07228 4.09596 4.09692 4.10737 4.11371 4.12387 4.13029 4.14033 4.15111 4.16332 4.17305 4.17780 4.18395 4.18784 4.19359 4.19974 4.20910 4.21103 4.22635 4.22976 4.24422 4.24508 4.25617 4.26422 4.27602 4.28061 4.28711 4.29207 4.29965 4.30786 4.32140 4.32741 4.33319 4.33769 4.34002 4.34346 4.35761 4.36660 4.36927 4.37483 4.38677 4.38990 4.39821 4.40043 4.41137 4.41379 4.42093 4.42359 4.44809 4.45838 4.47006 4.47606 4.48451 4.48914 4.50105 4.50860 4.51266 4.51547 4.52466 4.54191 4.54673 4.56009 4.57285 4.58956 4.61776 4.63192 4.65696 4.67918 4.68703 4.70449 4.71818 4.73607 4.75941 4.76995 4.77273 4.78017 4.79288 4.79518 4.81511 4.83001 4.83889 4.85196 4.85425 4.87477 4.88375 4.92708 4.92777 4.93989 4.94200 4.95330 4.96159 4.98406 4.99838 5.00371 5.02133 5.03086 5.04119 5.05863 5.06380 5.06996 5.07297 5.08057 5.08242 5.09012 5.10383 5.10990 5.11508 5.11567 5.12401 5.15791 5.17152 5.18104 5.19171 5.20783 5.22143 5.23025 5.24103 5.24685 5.25788 5.26144 5.26619 5.27677 5.29148 5.29962 5.30620 5.31230 5.32085 5.32554 5.34936 5.36999 5.37167 5.39437 5.40867 5.41845 5.42329 5.43436 5.43540 5.45317 5.45876 5.46357 5.47030 5.47999 5.51060 5.53796 5.54596 5.54895 5.56387 5.57377 5.59430 5.63178 5.64016 5.65297 5.67171 5.67227 5.68474 5.69828 5.71906 5.72496 5.74352 5.74872 5.75971 5.77039 5.77762 5.80384 5.82028 5.82824 5.83375 5.84157 5.85242 5.89422 5.90596 5.91762 5.97814 5.98201 6.07960 6.10046 6.12417 6.19782 6.22790 6.28978 6.32765 6.57255 15.57319 23.13097 23.20443 23.22300 23.34946 23.38517 23.50677 23.57517 23.59432 23.71428 23.75518 23.76226 23.81449 32.95463 33.27182 2-A. -0.2175 0.6719 0.8278 1.0881 -94.9353 -89.5486 -91.0860 -0.6450 2.1653 -2.4315 -3.0786 2.3080 0.7706 -0.6450 2.1653 -2.4315 23.9681 -11.3321 -4.1925 1.6934 8.2730 7.0924 -12.6761 -1.1433 -2.7434 -2.4396 -2228.5717 -1204.9052 -1049.1586 -27.0085 2.2737 2.2907 -7.5420 11.1567 -6.6892 -554.3200 -560.5523 -377.7608 -13.6176 -3.6048 8.6186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2024-09-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-603.6991826 S2=0.786127 S2-1=0. S2A=0.750845 RMSD=8.811e-09 Dipole=-0.0853108,0.2653883,0.3248925 Quadrupole=-2.2789028,1.7004079,0.5784949,-0.4862726,1.6224559,-1.8074479 PG=C01 [X(C12H20B1N2)] 0 -1.2351949821 -1.0067907483 0.912173961 0 -1.4756149739 -2.1428304875 0.1912837213 0 -1.7141537586 -2.0488386854 -1.2113632292 0 -1.7136298856 -0.7776213473 -1.8571183742 0 -1.4809951425 0.3528006792 -1.1233613083 0 -1.2423245552 0.2010867359 0.2332856829 0 -1.9001297522 -2.952332837 -1.7923664523 0 -1.4747696101 -3.1163680708 0.685350563 0 -1.8982129314 -0.7061286944 -2.9307888823 0 -1.4124242813 1.8407126721 -1.4175299548 0 -2.398180357 2.2007291031 -1.7544995004 0 -0.7154679096 2.047060331 -2.244985463 0 -0.9790069063 2.55205937 -0.0862835879 0 -0.0033505846 3.0536326516 -0.1973287362 0 -1.6886918018 3.3457317176 0.1966636035 0 -0.915687889 1.3551676702 0.9640269788 0 -0.938080146 -0.6888925689 2.3655476196 0 -1.8231764055 -0.914733738 2.9831615695 0 -0.1253713344 -1.3237355801 2.7512641828 0 -0.5899150833 0.8395353942 2.4359817757 0 -1.143604779 1.349562133 3.2392531734 0 0.478832787 0.9908967979 2.6681164309 0 3.9220930354 -0.0098612442 1.2121555814 0 4.1036562962 -0.2131337816 0.1301027651 0 4.6199088522 -1.1825196106 0.054930078 0 2.8923860106 -0.2314573809 -0.6512537381 0 4.7889570271 0.5627245305 -0.2449970307 0 2.2299194546 1.0472695901 -0.6660758725 0 2.903243613 1.8260896153 -1.056710971 0 1.3444318763 1.0041561139 -1.3179813181 0 1.88878093 1.3725041787 0.3455549289 0 2.0017067589 -1.2980324691 -0.2637758335 0 1.1168545413 -1.3166350938 -0.9173625543 0 2.5090588891 -2.2710200495 -0.3521930139 0 1.6384259974 -1.200245897 0.7861542049