Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 58 59 324 (5D, 7F) def2SVP 102 102 C1[X(C13H20BN2)] C1[X(C13H20BN2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 194.96349999999995 0 2 AuxInfo=1/0/N:14,3,12,13,2,4,34,33,1,5,18,6;23,27,30,22/E:(3,4)(5,6)(7,8)(9,10);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:36nC3C3C3C3C3NHHHHHC3C3CHHHBHHHNCHHHCHHCHHC3C3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s6;s14;;;;s22;s23;s23;s23;s21s22;s27;s27;s20s22;s30;s30;s13s18;s12s18;s33;s34;/rC:1.2039,-1.3459,-1.1366;2.4496,-1.8566,-.9894;3.008,-2.1228,.2906;2.1605,-1.818,1.3952;.9222,-1.3116,1.2373;.3526,-1.0077,-.0431;4.0035,-2.54,.4144;.7793,-1.1673,-2.1234;3.0188,-2.0806,-1.8914;2.4895,-2.0341,2.4203;.2515,-1.155,2.0791;-2.9601,.0513,1.2686;-3.2163,-1.0698,-.9872;-3.8826,-.5822,.2678;-3.4313,.3664,2.2076;-3.8759,-1.6291,-1.671;-4.4254,-1.4095,.7474;-.8556,-.3088,-.229;-4.6874,.1407,.0082;.1275,1.2375,-1.1407;1.6224,1.2874,1.1235;1.1438,2.6936,-.3796;.1896,3.5111,.3486;-.5272,2.8443,.8735;.7067,4.1323,1.0864;-.3624,4.1627,-.3341;2.1255,2.0223,.4683;2.8448,1.4619,-.1503;2.6576,2.7603,1.0682;.5845,1.9355,-1.3657;1.3297,1.3706,-1.9402;-.041,2.5511,-2.0527;-1.9082,-.912,-1.2807;-1.6372,.2161,1.0806;-1.5716,-1.3905,-2.21;-1.0875,.66,1.9224; /usr/local/CompChem/Gaussian/g16/g16 Output=35_TMA_a.log chk=35_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 11 1 1 1 14 12 1 1 1 12 1 1 12 1 1 12 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 3 1 1 1 2 0 1 1 1 0 1 1 0 1 1 0 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 18 18 18 20 21 22 22 22 23 23 23 27 27 30 30 33 34 2 6 8 3 9 4 7 5 10 6 11 18 14 15 34 14 16 33 17 19 20 33 34 30 27 23 27 30 24 25 26 28 29 31 32 35 36 1.3544 1.4265 1.089 1.4216 1.0899 1.4252 1.0865 1.3471 1.0981 1.4339 1.0876 1.4081 1.5012 1.0968 1.3464 1.5023 1.1024 1.3499 1.0995 1.1124 2.0466 1.6056 1.6129 0.8641 1.1056 1.4522 1.4606 1.3638 1.1108 1.0944 1.0933 1.1018 1.0898 1.0975 1.1145 1.0981 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 12 13 13 17 6 6 6 20 20 33 23 23 27 22 22 22 24 24 25 21 21 21 22 22 28 20 20 20 22 22 31 13 13 18 12 12 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 34 34 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 15 34 34 16 33 33 13 17 19 17 19 19 20 33 34 33 34 34 27 30 30 24 25 26 25 26 26 22 28 29 28 29 29 22 31 32 31 32 32 18 35 35 18 36 36 123.7082 121.263 115.0285 121.9892 117.8965 120.1046 115.0995 122.3035 122.5926 122.4227 120.2127 117.3136 123.3283 122.0189 114.5626 113.4049 121.9073 124.3219 115.3385 124.2231 120.4251 114.6774 124.9942 120.2773 114.9175 109.2727 109.0202 109.8174 109.683 103.5124 91.2407 117.55 118.0443 107.8772 110.3977 109.6593 114.1613 113.954 116.0978 108.8445 110.3085 110.7404 109.0928 109.0912 108.7348 110.0972 106.9663 110.2436 110.2819 109.6614 109.5548 118.5294 94.5654 108.055 112.7135 111.6414 110.0452 122.4671 115.4769 121.1319 123.3415 115.7204 120.733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 18 18 20 20 30 30 2 2 -1 -2 180.3318 estimate D2E/DX2|estimate D2E/DX2 192.0796 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 15 34 34 34 14 14 15 15 16 16 16 33 33 33 14 14 16 16 6 6 6 33 33 33 34 34 34 6 6 20 20 34 34 6 6 20 20 33 33 27 27 27 30 30 30 23 23 23 30 30 30 23 23 23 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 18 18 14 14 14 14 14 14 34 34 34 34 14 14 14 14 14 14 33 33 33 33 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 20 33 34 20 33 34 13 17 19 13 17 19 18 36 18 36 12 17 19 12 17 19 18 35 18 35 22 31 32 22 31 32 22 31 32 13 35 13 35 13 35 12 36 12 36 12 36 24 25 26 24 25 26 21 28 29 21 28 29 20 31 32 20 31 32 1.1526 -179.9762 -178.6143 0.257 -2.3889 170.9467 177.3912 -9.2732 0.2331 179.4868 -178.6138 0.6399 -0.1569 177.1766 -179.4082 -2.0747 -1.2979 175.0596 -178.7045 -2.347 2.4569 -170.6919 -174.1478 12.7033 -57.1389 53.815 -171.1261 115.4516 -133.5945 1.4644 -177.2001 -53.2514 59.2284 1.4757 125.4244 -122.0958 -2.7955 -177.6152 175.8165 0.9969 173.7865 50.1266 -62.9951 -3.6076 -127.2675 119.6107 6.848 175.9497 -170.41 -1.3083 -79.2396 38.8681 154.8459 160.7935 -81.0989 34.8789 40.5763 158.6839 -85.3382 131.5812 -36.9169 -127.2366 64.2652 -6.9639 -175.462 -133.2799 41.2898 123.7607 -61.6696 5.0341 179.6038 -73.2644 46.3949 166.8159 63.3612 -176.9795 -56.5585 64.9594 -177.2342 -56.5063 -70.7045 47.1019 167.8298 -74.3034 176.6845 52.2241 61.4507 -47.5613 -172.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 340 A 324 A 540 340 1070.8241694285 36 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 57 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00162 0.00230 0.00366 0.00525 0.00567 0.00820 0.00983 0.01073 0.01189 0.01343 0.01468 0.01493 0.01657 0.01698 0.01775 0.01781 0.01875 0.01944 0.02015 0.02190 0.02239 0.02282 0.02375 0.02414 0.02727 0.04027 0.04518 0.05313 0.06160 0.06562 0.07170 0.07265 0.07516 0.07592 0.08432 0.10504 0.10716 0.11829 0.12200 0.14219 0.15274 0.15733 0.15956 0.15962 0.15987 0.16000 0.16003 0.16013 0.16021 0.16090 0.16120 0.16140 0.16274 0.16387 0.16694 0.16881 0.18212 0.18773 0.21352 0.21860 0.22027 0.22059 0.23311 0.23388 0.24303 0.29227 0.31210 0.31880 0.32223 0.32339 0.32644 0.33063 0.33433 0.33671 0.33868 0.33875 0.33929 0.34008 0.34039 0.34247 0.34394 0.34552 0.34663 0.34841 0.35057 0.35193 0.35257 0.36177 0.37685 0.39182 0.39727 0.41140 0.41806 0.43271 0.48317 0.50969 0.51889 0.52130 0.55520 0.55854 0.56285 -2.54400314e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.58427 2.64708 2.05379 2.66665 2.06272 2.66769 2.05859 2.58285 2.06273 2.64630 2.05355 2.74138 2.82457 2.07272 2.54400 2.82462 2.07274 2.54326 2.09207 2.09337 5.40637 2.94276 2.94199 2.10518 2.10731 2.72442 2.72682 2.72630 2.10819 2.08071 2.08097 2.07979 2.08060 2.08046 2.08120 2.06932 2.06909 2.14008 2.11986 2.02303 2.11454 2.05990 2.10874 2.03401 2.12438 2.12475 2.11459 2.10841 2.06019 2.14062 2.11983 2.02273 2.02206 2.12885 2.13156 2.01338 2.16730 2.10247 2.01363 2.16652 2.10304 2.02570 1.90736 1.90130 1.90640 1.90305 1.80739 1.77449 2.13033 2.12993 1.41990 1.48912 2.02275 1.96161 1.95780 1.95829 1.97358 1.92452 1.92436 1.87928 1.87839 1.88054 1.97300 1.87563 1.88041 1.92673 1.92353 1.88139 1.97409 1.87552 1.88091 1.92175 1.92591 1.88259 2.09187 2.02834 2.16288 2.09090 2.02808 2.16353 2.06165 2.94566 0.01094 -3.12810 3.12948 -0.00957 -0.03050 3.07133 3.13296 -0.04840 0.01240 -3.13924 -3.13181 -0.00027 -0.01499 3.12317 3.13666 -0.00837 -0.00563 3.13221 3.13930 -0.00604 0.02784 -3.07391 -3.11019 0.07124 -1.37173 0.14729 -2.97352 1.72760 -3.03656 0.12582 -3.13142 -0.96679 0.99658 0.01992 2.18455 -2.13526 0.02323 3.12695 -3.10814 -0.00442 3.10519 0.94005 -1.02373 -0.03727 -2.20241 2.11700 0.00907 3.13666 -3.13343 -0.00584 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2.94276 2.94199 2.10517 2.10731 2.72440 2.72681 2.72630 2.10818 2.08071 2.08097 2.07979 2.08060 2.08046 2.08120 2.06932 2.06909 2.14008 2.11986 2.02303 2.11454 2.05990 2.10875 2.03402 2.12438 2.12475 2.11459 2.10841 2.06019 2.14062 2.11984 2.02273 2.02207 2.12884 2.13156 2.01337 2.16731 2.10246 2.01364 2.16651 2.10304 2.02570 1.90736 1.90130 1.90640 1.90305 1.80739 1.77449 2.13032 2.12994 1.42000 1.48899 2.02276 1.96162 1.95779 1.95828 1.97358 1.92451 1.92437 1.87928 1.87839 1.88055 1.97299 1.87563 1.88043 1.92673 1.92354 1.88138 1.97411 1.87549 1.88093 1.92178 1.92592 1.88255 2.09188 2.02835 2.16286 2.09088 2.02806 2.16356 2.06156 2.94585 0.01094 -3.12810 3.12944 -0.00960 -0.03046 3.07130 3.13303 -0.04839 0.01237 -3.13926 -3.13184 -0.00029 -0.01497 3.12320 3.13666 -0.00836 -0.00561 3.13223 3.13932 -0.00603 0.02780 -3.07389 -3.11023 0.07126 -1.37174 0.14740 -2.97335 1.72753 -3.03652 0.12591 -3.13136 -0.96673 0.99665 0.02002 2.18466 -2.13515 0.02323 3.12689 -3.10809 -0.00444 3.10509 0.93996 -1.02383 -0.03737 -2.20251 2.11689 0.00907 3.13665 -3.13344 -0.00586 -0.89118 0.87958 2.44208 -3.03576 -1.26500 0.29750 1.23943 3.01019 -1.71050 -3.08793 0.06881 -1.37035 1.78639 0.03403 -3.09242 3.07204 -0.02851 1.31200 -1.78855 -0.04992 3.13271 -1.11378 0.99121 3.06568 1.11211 -3.06610 -0.99163 1.11884 -3.06288 -0.98651 -1.10678 0.99469 3.07106 -1.08873 3.09592 1.01972 1.13892 -0.95961 -3.03581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001095 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.398168e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 18 18 18 20 21 22 22 22 23 23 23 27 27 30 30 33 34 2 6 8 3 9 4 7 5 10 6 11 18 14 15 34 14 16 33 17 19 20 33 34 30 27 23 27 30 24 25 26 28 29 31 32 35 36 1.3675 1.4008 1.0868 1.4111 1.0915 1.4117 1.0894 1.3668 1.0916 1.4004 1.0867 1.4507 1.4947 1.0968 1.3462 1.4947 1.0968 1.3458 1.1071 1.1078 2.8609 1.5572 1.5568 1.114 1.1151 1.4417 1.443 1.4427 1.1156 1.1011 1.1012 1.1006 1.101 1.1009 1.1013 1.095 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 12 13 13 17 6 6 6 20 20 33 23 23 27 22 22 22 24 24 25 21 21 21 22 22 28 20 20 20 22 22 31 13 13 18 12 12 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 34 34 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 15 34 34 16 33 33 13 17 19 17 19 19 20 33 34 33 34 34 27 30 30 24 25 26 25 26 26 22 28 29 28 29 29 22 31 32 31 32 32 18 35 35 18 36 36 122.6174 121.4592 115.9113 121.1542 118.0235 120.8221 116.5404 121.7178 121.7392 121.157 120.8028 118.0399 122.6484 121.4571 115.8942 115.8557 121.9741 122.1294 115.358 124.177 120.4626 115.3723 124.1324 120.4953 116.0641 109.2839 108.9366 109.2284 109.0366 103.5556 101.6708 122.0589 122.036 81.3544 85.3205 115.8953 112.3919 112.1734 112.2018 113.0779 110.2671 110.2579 107.6751 107.6238 107.7473 113.0445 107.4658 107.7397 110.3935 110.2103 107.7959 113.1073 107.4594 107.7682 110.1081 110.3467 107.8642 119.8552 116.2156 123.9239 119.7996 116.2004 123.9614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 18 20 30 2 -1 118.1237 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 15 34 34 34 14 14 15 15 16 16 16 33 33 33 14 14 16 16 6 6 6 33 33 33 34 34 34 6 6 20 20 34 34 6 6 20 20 33 33 27 27 27 30 30 30 23 23 23 30 30 30 23 23 23 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 18 18 14 14 14 14 14 14 34 34 34 34 14 14 14 14 14 14 33 33 33 33 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 30 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 20 33 34 20 33 34 13 17 19 13 17 19 18 36 18 36 12 17 19 12 17 19 18 35 18 35 22 31 32 22 31 32 22 31 32 13 35 13 35 13 35 12 36 12 36 12 36 24 25 26 24 25 26 21 28 29 21 28 29 20 31 32 20 31 0.627 -179.2271 179.3058 -0.5483 -1.7473 175.9742 179.5056 -2.7729 0.7104 -179.8654 -179.4396 -0.0153 -0.8588 178.9446 179.7171 -0.4795 -0.3225 179.4625 179.8689 -0.3462 1.5954 -176.1222 -178.2007 4.0817 -78.5945 8.4393 -170.37 98.9842 -173.9821 7.2087 -179.4174 -55.3931 57.0999 1.1412 125.1655 -122.3415 1.3309 179.1609 -178.0835 -0.2535 177.9141 53.8611 -58.6552 -2.1355 -126.1885 121.2952 0.5198 179.7173 -179.5322 -0.3347 -51.0512 50.4053 139.9372 -173.9277 -72.4712 17.0607 71.024 172.4805 -97.9876 -176.9348 3.9329 -78.5279 102.3398 1.9431 -177.1892 176.0243 -1.6281 75.1762 -102.4762 -2.8538 179.4937 -63.8172 56.7897 175.6481 63.717 -175.6761 -56.8177 64.0979 -175.4963 -56.5286 -63.4212 56.9845 175.9522 -62.3783 177.3841 58.4253 65.2572 -54.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0296145215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.96349999999995 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0.000000 1.367538 0.000000 2.420363 1.411129 0.000000 2.750997 2.400908 1.411683 0.000000 2.373625 2.750996 2.420229 1.366786 0.000000 1.400772 2.428467 2.852795 2.427808 1.400361 0.000000 3.411822 2.189596 1.089358 2.190322 3.411720 3.942136 0.000000 1.086818 2.145384 3.414343 3.837214 3.345078 2.115144 4.323845 0.000000 2.112890 1.091545 2.182014 3.406960 3.841884 3.396995 2.543145 2.447873 0.000000 3.841856 3.406719 2.182316 1.091552 2.112405 3.396417 2.543748 4.927592 4.337982 0.000000 3.344745 3.837010 3.414176 2.144577 1.086690 2.114484 4.323772 4.216142 4.927388 2.447289 0.000000 4.998757 6.228834 6.587804 5.731067 4.371096 3.836099 7.657645 5.062413 7.103886 6.302577 3.898831 0.000000 4.364863 5.731452 6.596194 6.240662 5.008575 3.837088 7.667784 3.879304 6.298615 7.120052 5.076331 2.536061 0.000000 5.282902 6.622490 7.257555 6.631200 5.294275 4.411437 8.345217 5.030473 7.339909 7.355007 5.053177 1.494700 1.494724 0.000000 5.986856 7.160034 7.385505 6.399389 5.064571 4.747953 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7.398199 7.586602 6.595623 6.036725 6.255402 6.247919 6.387122 6.763174 7.306542 5.815782 5.751695 3.058727 3.761917 2.095363 1.101202 1.789167 1.778810 0.000000 3.834032 4.117147 4.105840 3.772409 3.462867 3.489750 4.784446 4.351490 4.805177 4.269839 3.778246 5.167191 5.661631 5.863468 5.730955 6.501756 6.928378 3.937155 5.973850 2.751398 1.115139 1.442971 2.397002 2.742896 2.639591 3.350451 0.000000 2.945899 3.059260 3.135117 3.070761 2.955035 2.900318 3.824495 3.536427 3.714111 3.737026 3.566459 5.401721 5.576385 6.014947 6.110614 6.387442 7.051559 3.675144 6.274718 3.098337 1.786482 2.097673 3.350622 3.761223 3.631434 4.177777 1.100578 0.000000 4.682547 4.713131 4.443228 4.111473 4.080791 4.378747 4.918997 5.289924 5.354828 4.375678 4.335351 6.079225 6.746089 6.873600 6.534899 7.595609 7.928111 4.948190 6.950139 3.765089 1.789954 2.095729 2.637069 3.077398 2.398212 3.630341 1.101006 1.778811 0.000000 3.883809 4.687624 5.333051 5.224156 4.508278 3.740432 6.181062 3.776225 5.156863 6.021623 4.870175 4.507576 4.148706 4.587829 5.244769 4.724416 5.686833 3.513507 4.469465 1.114011 2.736694 1.442694 2.393708 2.738101 3.348029 2.635587 2.395163 2.640349 3.348843 0.000000 2.985807 3.774970 4.608190 4.717048 4.100135 3.164808 5.456789 2.778235 4.149171 5.631649 4.675498 4.744863 4.008419 4.754896 5.628639 4.548740 5.811766 3.182702 4.843954 1.785781 3.048417 2.094162 3.347159 3.748964 4.175306 3.636070 2.620784 2.383450 3.619161 1.100931 0.000000 4.738295 5.546008 6.304796 6.291759 5.582036 4.720905 7.117309 4.434858 5.873243 7.107355 5.942479 5.102215 4.438548 4.917009 5.803576 4.791183 5.979726 4.359754 4.595906 1.789621 3.762413 2.097424 2.649654 3.096422 3.638986 2.410910 3.349014 3.624878 4.176391 1.101324 1.780127 0.000000 3.027478 4.393778 5.299226 5.059560 3.923468 2.632038 6.360389 2.574898 4.970135 6.006487 4.205852 2.915956 1.345834 2.510572 4.009476 2.124277 3.247201 1.557243 3.219924 3.044749 4.523615 4.823222 5.728478 5.525163 6.677042 6.070480 4.862675 4.571704 5.949598 3.640164 3.213972 4.156031 0.000000 3.918649 5.051169 5.289701 4.388007 3.028311 2.631388 6.349102 4.201916 5.996612 4.965783 2.585098 1.346226 2.916795 2.511409 2.124280 4.010124 3.243347 1.556836 3.225106 3.143551 3.388207 4.674251 5.193898 4.591891 5.954361 5.854831 4.266857 4.360573 5.162661 4.076782 4.141353 4.901536 2.639380 0.000000 2.827512 4.113797 5.236328 5.285404 4.346048 2.956728 6.232900 2.037210 4.469830 6.314756 4.846306 4.009374 2.076635 3.470797 5.101260 2.386476 4.109052 2.351056 4.091423 3.598023 5.106672 5.141732 6.198464 6.170559 7.133492 6.466033 5.243067 4.774062 6.320321 3.910852 3.234252 4.313660 1.095035 3.666318 0.000000 4.342918 5.273972 5.217934 4.096981 2.821156 2.955711 6.210931 4.848711 6.303315 4.451329 2.040301 2.076717 4.010241 3.471141 2.386005 5.101895 4.110417 2.350976 4.089836 3.717333 3.177582 4.862672 5.271396 4.598719 5.867440 6.071965 4.205510 4.390802 4.928425 4.578941 4.716575 5.493269 3.666871 1.094917 4.639469 0.000000 C13H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.96349999999995 AuxInfo=1/0/N:14,3,12,13,2,4,34,33,1,5,18,6;23,27,30,22/E:(3,4)(5,6)(7,8)(9,10);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:36nC3C3C3C3C3NHHHHHC3C3CHHHBHHHNCHHHCHHCHHC3C3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s6;s14;;;;s22;s23;s23;s23;s21s22;s27;s27;s20s22;s30;s30;s13s18;s12s18;s33;s34;/rC:-1.4057,-1.2935,1.1585;-2.772,-1.2759,1.2135;-3.5494,-1.2188,.0372;-2.8433,-1.197,-1.185;-1.4769,-1.2125,-1.2127;-.698,-1.2437,-.0493;-4.6381,-1.2022,.0704;-.8021,-1.3262,2.0617;-3.2461,-1.3049,2.1963;-3.3755,-1.1705,-2.1376;-.9285,-1.2046,-2.1508;2.8684,-.7689,-1.38;2.9583,-1.2177,1.1144;3.6988,-.8973,-.1438;3.4246,-.5435,-2.2981;3.5821,-1.3446,2.0076;4.4845,-1.6596,-.3087;.7506,-1.1769,-.0887;4.2722,.039,.0029;1.2183,1.5859,.4889;-.7206,1.6291,-1.2805;-.439,2.9378,.3909;.239,4.0063,-.2999;.9475,3.6419,-1.0808;-.4918,4.6658,-.7931;.8143,4.6169,.4135;-1.2879,2.168,-.4859;-1.8492,1.4148,.0877;-2.0181,2.8257,-.9824;.4741,2.105,1.1352;-.0826,1.3307,1.6854;1.03,2.708,1.8702;1.6211,-1.3493,1.191;1.529,-.9012,-1.4084;1.2145,-1.5907,2.1787;1.0506,-.7671,-2.3841; 0.5416746 0.4215376 0.2981219 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= 339 339 339 339 339 MxSgAt= 36 MxSgA2= 36. 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= 339 339 339 339 339 MxSgAt= 36 MxSgA2= 36. 1 0.7863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H H C C C H H H B H H H N C H H H C H H C H H C C H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 11 1 1 1 14 13 1 1 1 13 1 1 13 1 1 13 13 1 1 0.05805 -0.05041 0.09376 -0.04963 0.05434 0.00532 -0.00767 -0.00486 0.00184 0.00198 -0.00464 0.00647 0.00917 -0.00407 -0.00037 -0.00097 0.00212 0.04220 0.00282 0.00062 -0.00001 0.00116 0.00023 0.00003 -0.00002 0.00001 0.00087 0.00003 -0.00002 0.00835 -0.00000 -0.00019 -0.01673 -0.00659 0.00075 0.00011 65.25668 -56.66614 105.40571 -55.79812 61.09249 1.71767 -34.28899 -21.73384 8.22388 8.86056 -20.75054 7.27466 10.30625 -4.58099 -1.66630 -4.33305 9.46523 60.52807 12.61768 2.75288 -0.02846 0.37458 0.25487 0.14540 -0.06931 0.06471 0.97883 0.12108 -0.09765 9.38237 -0.01401 -0.83069 -18.80535 -7.41157 3.33259 0.50928 23.28521 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0.7875 0.7872 0.7875 0.7873 0.7873 0.7869 0.7872 0.7872 0.7872 0.7872 0.7873 0.7874 0.7874 0.7874 0.7874 0.7874 0.7874 0.7873 0.7873 0.7873 0.7873 0.7873 0.7873 0.7872 0.7873 0.7872 0.7873 0.7872 0.7872 0.7873 0.7873 0.7873 0.7873 0.7873 0.7872 0.7872 0.7872 0.7873 0.7873 0.7873 0.7873 0.7873 0.7873 open 1 1 1 -641.083640421222 -641.083642850954 -0.000002429732 -641.083643007529 -0.000000156575 -641.083643012333 -0.000000004804 -641.083643013666 -0.000000001334 -641.083643013740 -0.000000000074 -641.083643013752 -0.000000000012 -641.083643014 7 0.7873 6.335296128259e+02 -3.595234195265e+03 1.264452609560e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624090 LenY= 1572508049 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. 0.7873 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H H C C C H H H B H H H N C H H H C H H C H H C C H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 11 1 1 1 14 13 1 1 1 13 1 1 13 1 1 13 13 1 1 0.05555 -0.04980 0.08780 -0.04936 0.05513 -0.00435 -0.00730 -0.00501 0.00186 0.00185 -0.00496 0.01112 0.01075 -0.00597 -0.00101 -0.00097 0.00375 0.01964 0.00396 0.00012 0.00006 0.00020 0.00012 -0.00000 -0.00000 0.00000 0.00082 0.00002 -0.00001 0.00050 0.00002 0.00006 -0.01391 -0.01426 0.00042 0.00044 62.44573 -55.98382 98.70365 -55.48704 61.97476 -1.40479 -32.62845 -22.38093 8.33013 8.26728 -22.18100 12.50306 12.08714 -6.70658 -4.51260 -4.32759 16.77358 28.17799 17.69273 0.55076 0.28973 0.06499 0.13576 -0.00938 -0.01319 0.00541 0.91939 0.09623 -0.04634 0.55720 0.07585 0.28677 -15.63735 -16.02923 1.86275 1.97451 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -641.083643 0.787254 0. 0.750951 7.775E-9 1.602E-6 4.5077831,-6.2488857,1.7411026,-3.3984541,1.7047408,2.2664565 C01[X(C13H20B1N2)] -0.5237263 -0.0186761 0.1270199 -0.000002109 0.000001119 -0.000000821 0.000002846 0.000000188 0.000001598 -0.000000273 0.000000643 -0.000001117 -0.000001377 0.000001582 0.000001723 0.000000845 0.000002969 0.000000300 -0.000000248 -0.000003635 0.000001009 0.000000138 0.000000226 0.000002210 0.000002173 0.000001258 -0.000000255 0.000001148 0.000000553 0.000000919 -0.000000612 -0.000000038 0.000000977 -0.000002126 0.000000215 -0.000000192 -0.000000709 -0.000002315 -0.000002544 -0.000000415 -0.000000431 -0.000005091 -0.000001113 0.000000016 -0.000001806 -0.000000908 -0.000000547 -0.000001219 0.000001732 -0.000000977 -0.000001842 -0.000000056 -0.000000099 -0.000001770 0.000000647 -0.000001982 -0.000002080 0.000000969 0.000000168 -0.000001786 0.000000722 -0.000001623 0.000001002 -0.000002563 -0.000001935 0.000000662 0.000001363 0.000003961 0.000002806 -0.000001359 -0.000000728 0.000001097 0.000000379 0.000000498 -0.000000253 0.000000290 0.000000005 0.000000504 -0.000001013 -0.000000200 0.000000358 -0.000001074 0.000001256 0.000002044 0.000001298 0.000000265 0.000001432 -0.000000275 0.000000214 0.000001315 -0.000000474 0.000003815 0.000000602 -0.000000480 -0.000003131 -0.000000158 0.000002246 0.000000090 -0.000000690 -0.000004019 -0.000000976 0.000001108 0.000003946 -0.000000017 0.000000037 0.000002763 -0.000001203 -0.000000461 -0.000002300 0.000000795 0.000000380 194.96349999999995 AuxInfo=1/0/N:14,3,12,13,2,4,34,33,1,5,18,6;23,27,30,22/E:(3,4)(5,6)(7,8)(9,10);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:36nC3C3C3C3C3NHHHHHC3C3CHHHBHHHNCHHHCHHCHHC3C3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s6;s14;;;;s22;s23;s23;s23;s21s22;s27;s27;s20s22;s30;s30;s13s18;s12s18;s33;s34;/rC:1.2261,-1.6714,-.986;2.5734,-1.905,-.9675;3.2961,-1.9141,.2445;2.5537,-1.6863,1.4234;1.2079,-1.4524,1.3774;.4878,-1.4168,.1769;4.3697,-2.097,.2698;.6665,-1.6523,-1.9175;3.0763,-2.0825,-1.9199;3.0398,-1.6954,2.4007;.6301,-1.285,2.2824;-2.9847,-.2196,1.283;-3.0472,-.8041,-1.1839;-3.77,-.2747,.0125;-3.5293,.1613,2.1557;-3.6443,-.8731,-2.1014;-4.689,-.87,.1762;-.9241,-1.0864,.1335;-4.1545,.7386,-.2168;-.8499,1.6724,-.6205;.9851,1.4776,1.2468;1.022,2.7055,-.5072;.5228,3.9212,.0855;-.2738,3.7421,.8457;1.3404,4.4678,.5806;.1012,4.5787,-.6907;1.6759,1.8526,.4557;2.1134,.975,-.0439;2.4923,2.3978,.9542;.0045,2.0056,-1.253;.4326,1.1096,-1.7284;-.3985,2.6508,-2.0494;-1.755,-1.1803,-1.1802;-1.6951,-.5901,1.3917;-1.3573,-1.5542,-2.1294;-1.243,-.4823,2.383; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 102 C1[X(C13H20BN2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.96349999999995 AuxInfo=1/0/N:14,3,12,13,2,4,34,33,1,5,18,6;23,27,30,22/E:(3,4)(5,6)(7,8)(9,10);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:36nC3C3C3C3C3NHHHHHC3C3CHHHBHHHNCHHHCHHCHHC3C3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s6;s14;;;;s22;s23;s23;s23;s21s22;s27;s27;s20s22;s30;s30;s13s18;s12s18;s33;s34;/rC:1.2261,-1.6714,-.986;2.5734,-1.905,-.9675;3.2961,-1.9141,.2445;2.5537,-1.6863,1.4234;1.2079,-1.4524,1.3774;.4878,-1.4168,.1769;4.3697,-2.097,.2698;.6665,-1.6523,-1.9175;3.0763,-2.0825,-1.9199;3.0398,-1.6954,2.4007;.6301,-1.285,2.2824;-2.9847,-.2196,1.283;-3.0472,-.8041,-1.1839;-3.77,-.2747,.0125;-3.5293,.1613,2.1557;-3.6443,-.8731,-2.1014;-4.689,-.87,.1762;-.9241,-1.0864,.1335;-4.1545,.7386,-.2168;-.8499,1.6724,-.6205;.9851,1.4776,1.2468;1.022,2.7055,-.5072;.5228,3.9212,.0855;-.2738,3.7421,.8457;1.3404,4.4678,.5806;.1012,4.5787,-.6907;1.6759,1.8526,.4557;2.1134,.975,-.0439;2.4923,2.3978,.9542;.0045,2.0056,-1.253;.4326,1.1096,-1.7284;-.3985,2.6508,-2.0494;-1.755,-1.1803,-1.1802;-1.6951,-.5901,1.3917;-1.3573,-1.5542,-2.1294;-1.243,-.4823,2.383; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 11 1 1 1 14 12 1 1 1 12 1 1 12 1 1 12 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 3 1 1 1 2 0 1 1 1 0 1 1 0 1 1 0 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_TMA_a.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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 18 18 18 20 21 22 22 22 23 23 23 27 27 30 30 33 34 2 6 8 3 9 4 7 5 10 6 11 18 14 15 34 14 16 33 17 19 20 33 34 30 27 23 27 30 24 25 26 28 29 31 32 35 36 1.3675 1.4008 1.0868 1.4111 1.0915 1.4117 1.0894 1.3668 1.0916 1.4004 1.0867 1.4507 1.4947 1.0968 1.3462 1.4947 1.0968 1.3458 1.1071 1.1078 2.8609 1.5572 1.5568 1.114 1.1151 1.4417 1.443 1.4427 1.1156 1.1011 1.1012 1.1006 1.101 1.1009 1.1013 1.095 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 14 14 16 12 12 12 13 13 17 6 6 6 20 20 33 23 23 27 22 22 22 24 24 25 21 21 21 22 22 28 20 20 20 22 22 31 13 13 18 12 12 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 34 34 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 15 34 34 16 33 33 13 17 19 17 19 19 20 33 34 33 34 34 27 30 30 24 25 26 25 26 26 22 28 29 28 29 29 22 31 32 31 32 32 18 35 35 18 36 36 122.6174 121.4592 115.9113 121.1542 118.0235 120.8221 116.5404 121.7178 121.7392 121.157 120.8028 118.0399 122.6484 121.4571 115.8942 115.8557 121.9741 122.1294 115.358 124.177 120.4626 115.3723 124.1324 120.4953 116.0641 109.2839 108.9366 109.2284 109.0366 103.5556 101.6708 122.0589 122.036 81.3544 85.3205 115.8953 112.3919 112.1734 112.2018 113.0779 110.2671 110.2579 107.6751 107.6238 107.7473 113.0445 107.4658 107.7397 110.3935 110.2103 107.7959 113.1073 107.4594 107.7682 110.1081 110.3467 107.8642 119.8552 116.2156 123.9239 119.7996 116.2004 123.9614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 18 18 20 20 30 30 2 2 -1 -2 118.1237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.7738 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 15 34 34 34 14 14 15 15 16 16 16 33 33 33 14 14 16 16 6 6 6 33 33 33 34 34 34 6 6 20 20 34 34 6 6 20 20 33 33 27 27 27 30 30 30 23 23 23 30 30 30 23 23 23 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 18 18 14 14 14 14 14 14 34 34 34 34 14 14 14 14 14 14 33 33 33 33 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 34 34 34 34 34 34 23 23 23 23 23 23 27 27 27 27 27 27 30 30 30 30 30 30 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 20 33 34 20 33 34 13 17 19 13 17 19 18 36 18 36 12 17 19 12 17 19 18 35 18 35 22 31 32 22 31 32 22 31 32 13 35 13 35 13 35 12 36 12 36 12 36 24 25 26 24 25 26 21 28 29 21 28 29 20 31 32 20 31 32 0.627 -179.2271 179.3058 -0.5483 -1.7473 175.9742 179.5056 -2.7729 0.7104 -179.8654 -179.4396 -0.0153 -0.8588 178.9446 179.7171 -0.4795 -0.3225 179.4625 179.8689 -0.3462 1.5954 -176.1222 -178.2007 4.0817 -78.5945 8.4393 -170.37 98.9842 -173.9821 7.2087 -179.4174 -55.3931 57.0999 1.1412 125.1655 -122.3415 1.3309 179.1609 -178.0835 -0.2535 177.9141 53.8611 -58.6552 -2.1355 -126.1885 121.2952 0.5198 179.7173 -179.5322 -0.3347 -51.0512 50.4053 139.9372 -173.9277 -72.4712 17.0607 71.024 172.4805 -97.9876 -176.9348 3.9329 -78.5279 102.3398 1.9431 -177.1892 176.0243 -1.6281 75.1762 -102.4762 -2.8538 179.4937 -63.8172 56.7897 175.6481 63.717 -175.6761 -56.8177 64.0979 -175.4963 -56.5286 -63.4212 56.9845 175.9522 -62.3783 177.3841 58.4253 65.2572 -54.9804 -173.9392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00004 0.00122 0.00187 0.00294 0.00399 0.00492 0.00512 0.00534 0.00612 0.00819 0.00946 0.01226 0.01292 0.01450 0.01497 0.01610 0.01764 0.01795 0.01852 0.01855 0.01942 0.02035 0.02214 0.02411 0.02464 0.02668 0.02773 0.04056 0.04206 0.04728 0.05247 0.06057 0.06094 0.06164 0.06195 0.07634 0.08045 0.09128 0.09818 0.09932 0.10360 0.10599 0.10610 0.11094 0.11652 0.11815 0.12147 0.12467 0.12687 0.12771 0.13301 0.13510 0.14103 0.15712 0.15758 0.15962 0.16857 0.17065 0.18436 0.19148 0.19652 0.20171 0.20214 0.21510 0.23192 0.24869 0.26160 0.29931 0.30251 0.30276 0.30382 0.30726 0.31642 0.32487 0.33309 0.33400 0.33643 0.34067 0.34113 0.34187 0.34225 0.34282 0.35286 0.35315 0.35469 0.35694 0.35804 0.36607 0.36687 0.37132 0.37923 0.38120 0.39246 0.39566 0.40037 0.40832 0.43699 0.45250 0.47341 0.54819 0.55505 0.61899 Angle between quadratic step and forces= 85.27 degrees. 1 2 3 0.00728283 0.00004176 0.00000000 0.00001606 0.00000134 0.00000134 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 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 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 2.58427 2.64708 2.05379 2.66665 2.06272 2.66769 2.05859 2.58285 2.06273 2.64630 2.05355 2.74138 2.82457 2.07272 2.54400 2.82462 2.07274 2.54326 2.09207 2.09337 5.40637 2.94276 2.94199 2.10518 2.10731 2.72442 2.72682 2.72630 2.10819 2.08071 2.08097 2.07979 2.08060 2.08046 2.08120 2.06932 2.06909 2.14008 2.11986 2.02303 2.11454 2.05990 2.10874 2.03401 2.12438 2.12475 2.11459 2.10841 2.06019 2.14062 2.11983 2.02273 2.02206 2.12885 2.13156 2.01338 2.16730 2.10247 2.01363 2.16652 2.10304 2.02570 1.90736 1.90130 1.90640 1.90305 1.80739 1.77449 2.13033 2.12993 1.41990 1.48912 2.02275 1.96161 1.95780 1.95829 1.97358 1.92452 1.92436 1.87928 1.87839 1.88054 1.97300 1.87563 1.88041 1.92673 1.92353 1.88139 1.97409 1.87552 1.88091 1.92175 1.92591 1.88259 2.09187 2.02834 2.16288 2.09090 2.02808 2.16353 2.06165 2.94566 0.01094 -3.12810 3.12948 -0.00957 -0.03050 3.07133 3.13296 -0.04840 0.01240 -3.13924 -3.13181 -0.00027 -0.01499 3.12317 3.13666 -0.00837 -0.00563 3.13221 3.13930 -0.00604 0.02784 -3.07391 -3.11019 0.07124 -1.37173 0.14729 -2.97352 1.72760 -3.03656 0.12582 -3.13142 -0.96679 0.99658 0.01992 2.18455 -2.13526 0.02323 3.12695 -3.10814 -0.00442 3.10519 0.94005 -1.02373 -0.03727 -2.20241 2.11700 0.00907 3.13666 -3.13343 -0.00584 -0.89101 0.87974 2.44236 -3.03561 -1.26486 0.29776 1.23960 3.01035 -1.71021 -3.08809 0.06864 -1.37057 1.78617 0.03391 -3.09253 3.07220 -0.02842 1.31207 -1.78855 -0.04981 3.13276 -1.11382 0.99117 3.06564 1.11207 -3.06613 -0.99166 1.11872 -3.06299 -0.98661 -1.10691 0.99457 3.07095 -1.08871 3.09594 1.01971 1.13895 -0.95959 -3.03581 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00238 -0.00004 -0.00004 -0.00006 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00006 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00005 0.00007 -0.00002 0.00008 -0.00007 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00003 0.00003 -0.00008 0.00004 -0.00003 0.00001 0.00237 -0.00004 -0.00005 -0.00290 0.00026 0.00009 0.00004 -0.00007 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00008 -0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00006 -0.00005 -0.00001 0.00004 -0.00002 0.00013 -0.00012 -0.00008 0.00005 0.00001 -0.00058 0.01223 0.00019 0.00020 -0.00035 -0.00033 -0.00041 -0.00114 0.00010 -0.00063 0.00009 -0.00001 0.00008 -0.00002 -0.00013 -0.00026 -0.00003 -0.00016 -0.00010 -0.00027 0.00002 -0.00015 0.00037 0.00110 0.00053 0.00126 0.00525 0.00324 0.00345 0.00447 0.00247 0.00268 0.00003 0.00013 0.00011 0.00021 0.00031 0.00029 0.00039 -0.00025 0.00058 -0.00006 -0.00066 -0.00075 -0.00076 -0.00065 -0.00075 -0.00076 0.00043 -0.00013 0.00044 -0.00012 -0.00859 -0.00532 -0.00493 -0.00828 -0.00500 -0.00461 -0.00860 -0.00532 -0.00493 0.00039 0.00099 0.00142 0.00202 0.00019 0.00079 -0.00080 -0.00011 -0.00375 -0.00306 -0.00060 0.00010 0.00016 0.00020 0.00019 0.00011 0.00015 0.00014 0.00063 0.00062 0.00055 0.00072 0.00070 0.00063 0.00102 0.00109 0.00107 0.00100 0.00106 0.00104 -0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00238 -0.00004 -0.00004 -0.00006 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00006 -0.00002 -0.00001 0.00002 -0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00007 -0.00002 0.00008 -0.00007 -0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00003 0.00003 -0.00008 0.00004 -0.00003 0.00001 0.00237 -0.00004 -0.00005 -0.00290 0.00026 0.00009 0.00004 -0.00007 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00008 -0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00006 -0.00004 -0.00001 0.00004 -0.00002 0.00013 -0.00012 -0.00008 0.00005 0.00001 -0.00058 0.01223 0.00019 0.00020 -0.00035 -0.00033 -0.00041 -0.00114 0.00010 -0.00063 0.00009 -0.00001 0.00008 -0.00002 -0.00013 -0.00026 -0.00003 -0.00016 -0.00010 -0.00027 0.00002 -0.00015 0.00037 0.00110 0.00053 0.00126 0.00525 0.00324 0.00345 0.00448 0.00247 0.00268 0.00003 0.00013 0.00011 0.00021 0.00031 0.00029 0.00039 -0.00025 0.00058 -0.00006 -0.00066 -0.00075 -0.00076 -0.00065 -0.00075 -0.00076 0.00043 -0.00013 0.00044 -0.00012 -0.00859 -0.00532 -0.00493 -0.00827 -0.00500 -0.00461 -0.00859 -0.00533 -0.00493 0.00039 0.00099 0.00142 0.00202 0.00019 0.00079 -0.00080 -0.00011 -0.00375 -0.00306 -0.00060 0.00010 0.00016 0.00020 0.00019 0.00011 0.00015 0.00014 0.00063 0.00062 0.00055 0.00072 0.00070 0.00063 0.00103 0.00109 0.00107 0.00100 0.00106 0.00104 2.58427 2.64702 2.05381 2.66667 2.06272 2.66768 2.05859 2.58286 2.06274 2.64628 2.05357 2.74135 2.82459 2.07272 2.54401 2.82464 2.07273 2.54326 2.09206 2.09339 5.40875 2.94272 2.94195 2.10512 2.10732 2.72441 2.72682 2.72633 2.10818 2.08071 2.08097 2.07981 2.08060 2.08048 2.08121 2.06933 2.06910 2.14003 2.11992 2.02301 2.11453 2.05992 2.10874 2.03404 2.12436 2.12473 2.11457 2.10840 2.06021 2.14057 2.11989 2.02271 2.02214 2.12878 2.13152 2.01337 2.16730 2.10247 2.01365 2.16647 2.10307 2.02573 1.90740 1.90122 1.90643 1.90302 1.80739 1.77686 2.13029 2.12988 1.41700 1.48938 2.02284 1.96164 1.95772 1.95828 1.97357 1.92454 1.92434 1.87932 1.87839 1.88054 1.97299 1.87564 1.88049 1.92670 1.92351 1.88137 1.97404 1.87552 1.88097 1.92171 1.92590 1.88263 2.09185 2.02848 2.16276 2.09082 2.02813 2.16355 2.06107 2.95789 0.01113 -3.12790 3.12913 -0.00990 -0.03090 3.07019 3.13306 -0.04903 0.01249 -3.13925 -3.13173 -0.00029 -0.01512 3.12291 3.13662 -0.00853 -0.00573 3.13194 3.13932 -0.00619 0.02821 -3.07281 -3.10966 0.07250 -1.36648 0.15053 -2.97006 1.73208 -3.03409 0.12850 -3.13140 -0.96666 0.99669 0.02012 2.18486 -2.13497 0.02362 3.12670 -3.10756 -0.00448 3.10453 0.93930 -1.02449 -0.03792 -2.20315 2.11624 0.00950 3.13653 -3.13299 -0.00596 -0.89960 0.87442 2.43744 -3.04388 -1.26986 0.29316 1.23101 3.00503 -1.71514 -3.08770 0.06963 -1.36915 1.78819 0.03411 -3.09174 3.07140 -0.02852 1.30832 -1.79160 -0.05041 3.13285 -1.11366 0.99137 3.06583 1.11218 -3.06597 -0.99151 1.11935 -3.06237 -0.98606 -1.10619 0.99527 3.07158 -1.08768 3.09702 1.02078 1.13996 -0.95853 -3.03477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.026813 0.007307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.050530e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 340 A 324 A 324 540 340 59 58 1056.1964550684 36 36 36 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 -0.0281252023 0.000000 1.367538 0.000000 2.420363 1.411129 0.000000 2.750997 2.400908 1.411683 0.000000 2.373625 2.750996 2.420229 1.366786 0.000000 1.400772 2.428467 2.852795 2.427808 1.400361 0.000000 3.411822 2.189596 1.089358 2.190322 3.411720 3.942136 0.000000 1.086818 2.145384 3.414343 3.837214 3.345078 2.115144 4.323845 0.000000 2.112890 1.091545 2.182014 3.406960 3.841884 3.396995 2.543145 2.447873 0.000000 3.841856 3.406719 2.182316 1.091552 2.112405 3.396417 2.543748 4.927592 4.337982 0.000000 3.344745 3.837010 3.414176 2.144577 1.086690 2.114484 4.323772 4.216142 4.927388 2.447289 0.000000 4.998757 6.228834 6.587804 5.731067 4.371096 3.836099 7.657645 5.062413 7.103886 6.302577 3.898831 0.000000 4.364863 5.731452 6.596194 6.240662 5.008575 3.837088 7.667784 3.879304 6.298615 7.120052 5.076331 2.536061 0.000000 5.282902 6.622490 7.257555 6.631200 5.294275 4.411437 8.345217 5.030473 7.339909 7.355007 5.053177 1.494700 1.494724 0.000000 5.986856 7.160034 7.385505 6.399389 5.064571 4.747953 8.429147 6.122469 8.079477 6.830833 4.405461 1.096835 3.509623 2.200325 0.000000 5.059844 6.403937 7.399757 7.176377 5.998414 4.749787 8.446584 4.384531 6.830954 8.100756 6.136615 3.509502 1.096844 2.200521 4.382452 0.000000 6.081191 7.424363 8.053357 7.394456 6.046046 5.205593 9.141892 5.803176 8.134054 8.084801 5.735943 2.133705 2.133016 1.107074 2.515359 2.505728 0.000000 2.493735 3.756922 4.302017 3.757446 2.495250 1.450674 5.391102 2.656481 4.605576 4.606874 2.659461 2.513804 2.514535 2.961938 3.526043 3.527036 3.771374 0.000000 5.945631 7.267515 7.922204 7.319161 6.008041 5.133398 8.996647 5.643666 7.946276 8.033288 5.764837 2.129774 2.131077 1.107764 2.520468 2.531703 1.740014 3.726786 0.000000 3.952792 4.963610 5.549837 5.200273 4.241469 3.459548 6.499648 3.877566 5.585943 5.966514 4.400393 3.429375 3.358405 3.566416 4.143599 4.059755 4.673037 2.860928 3.457680 0.000000 3.867822 4.343714 4.224808 3.535836 2.941345 3.125670 5.018766 4.462154 5.203379 3.952367 2.971646 4.317615 5.232061 5.215955 4.789424 6.178038 6.233250 3.385054 5.394847 2.625257 0.000000 4.407712 4.886231 5.203560 5.035979 4.568780 4.212628 5.905482 4.594039 5.398173 5.647557 4.884602 5.273958 5.416009 5.667017 5.854688 6.092758 6.772452 4.309931 5.545181 2.140998 2.141369 0.000000 5.737596 6.265655 6.462745 6.112171 5.568961 5.338882 7.145026 5.924217 6.825396 6.575814 5.651753 5.557242 6.056808 6.003305 5.902669 6.718081 7.080020 5.212618 5.665491 2.727572 2.744691 1.441699 0.000000 5.908519 6.579041 6.715516 6.147855 5.427728 5.257495 7.482588 6.133384 7.266156 6.554724 5.305913 4.820253 5.698990 5.390014 5.013545 6.429998 6.419733 4.923791 5.020892 2.600914 2.621760 2.141020 1.115604 0.000000 6.336998 6.673072 6.683315 6.328988 5.975048 5.959754 7.236745 6.644563 7.223029 6.647269 6.041183 6.416549 7.082216 6.995087 6.688847 7.782394 8.062854 6.014711 6.688587 3.748880 3.084053 2.095370 1.101062 1.789639 0.000000 6.357385 6.944560 7.296474 7.052285 6.471127 6.070256 7.981723 6.375695 7.398199 7.586602 6.595623 6.036725 6.255402 6.247919 6.387122 6.763174 7.306542 5.815782 5.751695 3.058727 3.761917 2.095363 1.101202 1.789167 1.778810 0.000000 3.834032 4.117147 4.105840 3.772409 3.462867 3.489750 4.784446 4.351490 4.805177 4.269839 3.778246 5.167191 5.661631 5.863468 5.730955 6.501756 6.928378 3.937155 5.973850 2.751398 1.115139 1.442971 2.397002 2.742896 2.639591 3.350451 0.000000 2.945899 3.059260 3.135117 3.070761 2.955035 2.900318 3.824495 3.536427 3.714111 3.737026 3.566459 5.401721 5.576385 6.014947 6.110614 6.387442 7.051559 3.675144 6.274718 3.098337 1.786482 2.097673 3.350622 3.761223 3.631434 4.177777 1.100578 0.000000 4.682547 4.713131 4.443228 4.111473 4.080791 4.378747 4.918997 5.289924 5.354828 4.375678 4.335351 6.079225 6.746089 6.873600 6.534899 7.595609 7.928111 4.948190 6.950139 3.765089 1.789954 2.095729 2.637069 3.077398 2.398212 3.630341 1.101006 1.778811 0.000000 3.883809 4.687624 5.333051 5.224156 4.508278 3.740432 6.181062 3.776225 5.156863 6.021623 4.870175 4.507576 4.148706 4.587829 5.244769 4.724416 5.686833 3.513507 4.469465 1.114011 2.736694 1.442694 2.393708 2.738101 3.348029 2.635587 2.395163 2.640349 3.348843 0.000000 2.985807 3.774970 4.608190 4.717048 4.100135 3.164808 5.456789 2.778235 4.149171 5.631649 4.675498 4.744863 4.008419 4.754896 5.628639 4.548740 5.811766 3.182702 4.843954 1.785781 3.048417 2.094162 3.347159 3.748964 4.175306 3.636070 2.620784 2.383450 3.619161 1.100931 0.000000 4.738295 5.546008 6.304796 6.291759 5.582036 4.720905 7.117309 4.434858 5.873243 7.107355 5.942479 5.102215 4.438548 4.917009 5.803576 4.791183 5.979726 4.359754 4.595906 1.789621 3.762413 2.097424 2.649654 3.096422 3.638986 2.410910 3.349014 3.624878 4.176391 1.101324 1.780127 0.000000 3.027478 4.393778 5.299226 5.059560 3.923468 2.632038 6.360389 2.574898 4.970135 6.006487 4.205852 2.915956 1.345834 2.510572 4.009476 2.124277 3.247201 1.557243 3.219924 3.044749 4.523615 4.823222 5.728478 5.525163 6.677042 6.070480 4.862675 4.571704 5.949598 3.640164 3.213972 4.156031 0.000000 3.918649 5.051169 5.289701 4.388007 3.028311 2.631388 6.349102 4.201916 5.996612 4.965783 2.585098 1.346226 2.916795 2.511409 2.124280 4.010124 3.243347 1.556836 3.225106 3.143551 3.388207 4.674251 5.193898 4.591891 5.954361 5.854831 4.266857 4.360573 5.162661 4.076782 4.141353 4.901536 2.639380 0.000000 2.827512 4.113797 5.236328 5.285404 4.346048 2.956728 6.232900 2.037210 4.469830 6.314756 4.846306 4.009374 2.076635 3.470797 5.101260 2.386476 4.109052 2.351056 4.091423 3.598023 5.106672 5.141732 6.198464 6.170559 7.133492 6.466033 5.243067 4.774062 6.320321 3.910852 3.234252 4.313660 1.095035 3.666318 0.000000 4.342918 5.273972 5.217934 4.096981 2.821156 2.955711 6.210931 4.848711 6.303315 4.451329 2.040301 2.076717 4.010241 3.471141 2.386005 5.101895 4.110417 2.350976 4.089836 3.717333 3.177582 4.862672 5.271396 4.598719 5.867440 6.071965 4.205510 4.390802 4.928425 4.578941 4.716575 5.493269 3.666871 1.094917 4.639469 0.000000 C13H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.96349999999995 AuxInfo=1/0/N:14,3,12,13,2,4,34,33,1,5,18,6;23,27,30,22/E:(3,4)(5,6)(7,8)(9,10);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:36nC3C3C3C3C3NHHHHHC3C3CHHHBHHHNCHHHCHHCHHC3C3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s6;s14;;;;s22;s23;s23;s23;s21s22;s27;s27;s20s22;s30;s30;s13s18;s12s18;s33;s34;/rC:-1.4057,-1.2935,1.1585;-2.772,-1.2759,1.2135;-3.5494,-1.2188,.0372;-2.8433,-1.197,-1.185;-1.4769,-1.2125,-1.2127;-.698,-1.2437,-.0493;-4.6381,-1.2022,.0704;-.8021,-1.3262,2.0617;-3.2461,-1.3049,2.1963;-3.3755,-1.1705,-2.1376;-.9285,-1.2046,-2.1508;2.8684,-.7689,-1.38;2.9583,-1.2177,1.1144;3.6988,-.8973,-.1438;3.4246,-.5435,-2.2981;3.5821,-1.3446,2.0076;4.4845,-1.6596,-.3087;.7506,-1.1769,-.0887;4.2722,.039,.0029;1.2183,1.5859,.4889;-.7206,1.6291,-1.2805;-.439,2.9378,.3909;.239,4.0063,-.2999;.9475,3.6419,-1.0808;-.4918,4.6658,-.7931;.8143,4.6169,.4135;-1.2879,2.168,-.4859;-1.8492,1.4148,.0877;-2.0181,2.8257,-.9824;.4741,2.105,1.1352;-.0826,1.3307,1.6854;1.03,2.708,1.8702;1.6211,-1.3493,1.191;1.529,-.9012,-1.4084;1.2145,-1.5907,2.1787;1.0506,-.7671,-2.3841; 0.5416746 0.4215376 0.2981219 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= 339 339 339 339 339 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -641.083643013757 -641.083643014 1 0.7873 6.335296110413e+02 -3.595234191268e+03 1.264452607346e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572624090 LenY= 1572508049 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. 0.7873 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10855 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 3.18D+02 1.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 3.01D+01 1.71D+00. 108 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 1.34D+00 1.98D-01. 108 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 2.38D-02 1.80D-02. 108 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 1.86D-04 1.02D-03. 108 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 1.62D-06 1.02D-04. 108 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 1.64D-08 8.73D-06. 47 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 1.34D-10 9.26D-07. 11 vectors produced by pass 8 Test12= 3.11D-14 1.00D-09 XBig12= 1.15D-12 6.97D-08. 3 vectors produced by pass 9 Test12= 3.11D-14 1.00D-09 XBig12= 1.03D-14 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 817 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.468 7.614 118.375 -0.270 -5.424 149.597 270.169 6.918 126.518 -1.714 -4.500 172.884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H H C C C H H H B H H H N C H H H C H H C H H C C H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 11 1 1 1 14 13 1 1 1 13 1 1 13 1 1 13 13 1 1 0.05555 -0.04980 0.08780 -0.04936 0.05513 -0.00435 -0.00730 -0.00501 0.00186 0.00185 -0.00496 0.01112 0.01075 -0.00597 -0.00101 -0.00097 0.00375 0.01965 0.00396 0.00012 0.00006 0.00020 0.00012 -0.00000 -0.00000 0.00000 0.00082 0.00002 -0.00001 0.00050 0.00002 0.00006 -0.01391 -0.01426 0.00042 0.00044 62.44549 -55.98362 98.70348 -55.48698 61.97476 -1.40482 -32.62841 -22.38085 8.33008 8.26727 -22.18100 12.50328 12.08733 -6.70668 -4.51267 -4.32765 16.77372 28.17811 17.69288 0.55075 0.28975 0.06499 0.13576 -0.00938 -0.01319 0.00541 0.91937 0.09623 -0.04634 0.55720 0.07585 0.28677 -15.63748 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0.99993 asymmetric 1 0.02600 0.02023 0.01431 0.54167 0.42154 0.29812 816826.5 3.66 42.48 63.47 77.09 82.18 96.30 105.38 137.86 179.04 248.72 374.83 392.10 402.63 434.42 443.48 503.34 516.99 550.31 572.90 618.85 629.50 633.12 767.53 776.52 813.33 922.28 943.24 985.52 1000.74 1047.72 1094.46 1122.09 1149.23 1261.94 1274.25 1293.40 1349.54 1388.86 1397.69 1400.86 1454.64 1469.80 1485.08 1486.78 1510.07 1546.30 1567.00 1571.53 1572.02 1605.19 1618.97 1620.64 1682.42 1728.02 1733.26 1739.41 1754.87 1775.63 1905.19 1923.49 1932.81 1936.33 1953.31 1993.02 2019.59 2028.30 2063.86 2066.10 2071.54 2077.37 2100.56 2105.15 2117.40 2118.33 2140.67 2148.55 2151.07 2156.57 2252.54 2411.84 2420.19 2474.36 4199.84 4212.46 4238.08 4344.85 4391.89 4434.32 4435.05 4442.59 4513.29 4516.57 4527.23 4542.50 4543.11 4578.73 4581.98 4632.66 4637.57 4672.91 4721.85 4728.14 0.311113 0.328621 0.329566 0.260648 -640.772530 -640.755022 -640.754077 -640.822995 206.213 64.464 145.049 0.000 0.000 1.377 0.889 2.981 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -641.083643 0.787254 0. 0.750951 4.075E-9 1.605E-6 0.3111128 0.3286214 -640.7550216 -640.7540774 -640.8229951 4.5078008,-6.2488946,1.7410938,-3.3984577,1.7047449,2.2664536 C01 [X(C13H20B1N2)] -0.5237242 -0.0186757 0.1270192 -0.3341808 0.0698218 -0.1147197 0.065063 -0.1295944 0.0324675 0.2083794 -0.0012727 0.0978964 0.5121812 -0.1528793 0.091685 -0.0962109 -0.0918076 0.0067139 0.300012 -0.0351917 0.2000759 -0.5637613 0.088956 -0.0219677 0.0526262 -0.209661 -0.0027401 0.0017815 -0.0008289 -0.2795955 0.5303538 -0.1590034 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0.0125841 0.1090974 -0.0381998 -0.0629157 -0.0331278 -0.0764988 278.6676633|-37.4182296|127.4421664|8.7716757|5.1864419|149.3293299 -0.000001992 0.000001095 -0.000000821 0.000002893 0.000000180 0.000001608 -0.000000302 0.000000647 -0.000001100 -0.000001267 0.000001559 0.000001641 0.000000843 0.000002958 0.000000351 -0.000000218 -0.000003644 0.000001017 0.000000097 0.000000233 0.000002213 0.000002127 0.000001267 -0.000000316 0.000001124 0.000000561 0.000000948 -0.000000617 -0.000000036 0.000000979 -0.000002152 0.000000223 -0.000000167 -0.000000718 -0.000002315 -0.000002558 -0.000000556 -0.000000391 -0.000005090 -0.000001073 -0.000000027 -0.000001897 -0.000000916 -0.000000525 -0.000001195 0.000001782 -0.000000986 -0.000001771 -0.000000033 -0.000000083 -0.000001782 0.000000540 -0.000001940 -0.000002016 0.000000979 0.000000144 -0.000001776 0.000000693 -0.000001640 0.000001011 -0.000002559 -0.000001942 0.000000675 0.000001349 0.000003951 0.000002876 -0.000001308 -0.000000811 0.000001050 0.000000374 0.000000509 -0.000000242 0.000000273 0.000000002 0.000000498 -0.000001020 -0.000000195 0.000000364 -0.000001105 0.000001338 0.000001961 0.000001300 0.000000261 0.000001438 -0.000000290 0.000000197 0.000001309 -0.000000401 0.000003883 0.000000648 -0.000000480 -0.000003151 -0.000000170 0.000002235 0.000000087 -0.000000697 -0.000004080 -0.000000940 0.000001128 0.000003979 -0.000000032 0.000000041 0.000002798 -0.000001241 -0.000000531 -0.000002299 0.000000804 0.000000371 194.96349999999995 AuxInfo=1/0/N:14,3,12,13,2,4,34,33,1,5,18,6;23,27,30,22/E:(3,4)(5,6)(7,8)(9,10);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:36nC3C3C3C3C3NHHHHHC3C3CHHHBHHHNCHHHCHHCHHC3C3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s6;s14;;;;s22;s23;s23;s23;s21s22;s27;s27;s20s22;s30;s30;s13s18;s12s18;s33;s34;/rC:1.2261,-1.6714,-.986;2.5734,-1.905,-.9675;3.2961,-1.9141,.2445;2.5537,-1.6863,1.4234;1.2079,-1.4524,1.3774;.4878,-1.4168,.1769;4.3697,-2.097,.2698;.6665,-1.6523,-1.9175;3.0763,-2.0825,-1.9199;3.0398,-1.6954,2.4007;.6301,-1.285,2.2824;-2.9847,-.2196,1.283;-3.0472,-.8041,-1.1839;-3.77,-.2747,.0125;-3.5293,.1613,2.1557;-3.6443,-.8731,-2.1014;-4.689,-.87,.1762;-.9241,-1.0864,.1335;-4.1545,.7386,-.2168;-.8499,1.6724,-.6205;.9851,1.4776,1.2468;1.022,2.7055,-.5072;.5228,3.9212,.0855;-.2738,3.7421,.8457;1.3404,4.4678,.5806;.1012,4.5787,-.6907;1.6759,1.8526,.4557;2.1134,.975,-.0439;2.4923,2.3978,.9542;.0045,2.0056,-1.253;.4326,1.1096,-1.7284;-.3985,2.6508,-2.0494;-1.755,-1.1803,-1.1802;-1.6951,-.5901,1.3917;-1.3573,-1.5542,-2.1294;-1.243,-.4823,2.383; Gaussian 16 5-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C13H20BN2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.96349999999995 AuxInfo=1/0/N:14,3,12,13,2,4,34,33,1,5,18,6;23,27,30,22/E:(3,4)(5,6)(7,8)(9,10);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:36nC3C3C3C3C3NHHHHHC3C3CHHHBHHHNCHHHCHHCHHC3C3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s6;s14;;;;s22;s23;s23;s23;s21s22;s27;s27;s20s22;s30;s30;s13s18;s12s18;s33;s34;/rC:1.2261,-1.6714,-.986;2.5734,-1.905,-.9675;3.2961,-1.9141,.2445;2.5537,-1.6863,1.4234;1.2079,-1.4524,1.3774;.4878,-1.4168,.1769;4.3697,-2.097,.2698;.6665,-1.6523,-1.9175;3.0763,-2.0825,-1.9199;3.0398,-1.6954,2.4007;.6301,-1.285,2.2824;-2.9847,-.2196,1.283;-3.0472,-.8041,-1.1839;-3.77,-.2747,.0125;-3.5293,.1613,2.1557;-3.6443,-.8731,-2.1014;-4.689,-.87,.1762;-.9241,-1.0864,.1335;-4.1545,.7386,-.2168;-.8499,1.6724,-.6205;.9851,1.4776,1.2468;1.022,2.7055,-.5072;.5228,3.9212,.0855;-.2738,3.7421,.8457;1.3404,4.4678,.5806;.1012,4.5787,-.6907;1.6759,1.8526,.4557;2.1134,.975,-.0439;2.4923,2.3978,.9542;.0045,2.0056,-1.253;.4326,1.1096,-1.7284;-.3985,2.6508,-2.0494;-1.755,-1.1803,-1.1802;-1.6951,-.5901,1.3917;-1.3573,-1.5542,-2.1294;-1.243,-.4823,2.383; chk=35_TMA_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 1 1 11 1 1 1 14 12 1 1 1 12 1 1 12 1 1 12 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 1 1 3 1 1 1 2 0 1 1 1 0 1 1 0 1 1 0 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "35_TMA_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 876 A 776 A 776 1156 876 59 58 1056.1964550684 36 36 36 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 -0.0281252023 0.000000 1.367538 0.000000 2.420363 1.411129 0.000000 2.750997 2.400908 1.411683 0.000000 2.373625 2.750996 2.420229 1.366786 0.000000 1.400772 2.428467 2.852795 2.427808 1.400361 0.000000 3.411822 2.189596 1.089358 2.190322 3.411720 3.942136 0.000000 1.086818 2.145384 3.414343 3.837214 3.345078 2.115144 4.323845 0.000000 2.112890 1.091545 2.182014 3.406960 3.841884 3.396995 2.543145 2.447873 0.000000 3.841856 3.406719 2.182316 1.091552 2.112405 3.396417 2.543748 4.927592 4.337982 0.000000 3.344745 3.837010 3.414176 2.144577 1.086690 2.114484 4.323772 4.216142 4.927388 2.447289 0.000000 4.998757 6.228834 6.587804 5.731067 4.371096 3.836099 7.657645 5.062413 7.103886 6.302577 3.898831 0.000000 4.364863 5.731452 6.596194 6.240662 5.008575 3.837088 7.667784 3.879304 6.298615 7.120052 5.076331 2.536061 0.000000 5.282902 6.622490 7.257555 6.631200 5.294275 4.411437 8.345217 5.030473 7.339909 7.355007 5.053177 1.494700 1.494724 0.000000 5.986856 7.160034 7.385505 6.399389 5.064571 4.747953 8.429147 6.122469 8.079477 6.830833 4.405461 1.096835 3.509623 2.200325 0.000000 5.059844 6.403937 7.399757 7.176377 5.998414 4.749787 8.446584 4.384531 6.830954 8.100756 6.136615 3.509502 1.096844 2.200521 4.382452 0.000000 6.081191 7.424363 8.053357 7.394456 6.046046 5.205593 9.141892 5.803176 8.134054 8.084801 5.735943 2.133705 2.133016 1.107074 2.515359 2.505728 0.000000 2.493735 3.756922 4.302017 3.757446 2.495250 1.450674 5.391102 2.656481 4.605576 4.606874 2.659461 2.513804 2.514535 2.961938 3.526043 3.527036 3.771374 0.000000 5.945631 7.267515 7.922204 7.319161 6.008041 5.133398 8.996647 5.643666 7.946276 8.033288 5.764837 2.129774 2.131077 1.107764 2.520468 2.531703 1.740014 3.726786 0.000000 3.952792 4.963610 5.549837 5.200273 4.241469 3.459548 6.499648 3.877566 5.585943 5.966514 4.400393 3.429375 3.358405 3.566416 4.143599 4.059755 4.673037 2.860928 3.457680 0.000000 3.867822 4.343714 4.224808 3.535836 2.941345 3.125670 5.018766 4.462154 5.203379 3.952367 2.971646 4.317615 5.232061 5.215955 4.789424 6.178038 6.233250 3.385054 5.394847 2.625257 0.000000 4.407712 4.886231 5.203560 5.035979 4.568780 4.212628 5.905482 4.594039 5.398173 5.647557 4.884602 5.273958 5.416009 5.667017 5.854688 6.092758 6.772452 4.309931 5.545181 2.140998 2.141369 0.000000 5.737596 6.265655 6.462745 6.112171 5.568961 5.338882 7.145026 5.924217 6.825396 6.575814 5.651753 5.557242 6.056808 6.003305 5.902669 6.718081 7.080020 5.212618 5.665491 2.727572 2.744691 1.441699 0.000000 5.908519 6.579041 6.715516 6.147855 5.427728 5.257495 7.482588 6.133384 7.266156 6.554724 5.305913 4.820253 5.698990 5.390014 5.013545 6.429998 6.419733 4.923791 5.020892 2.600914 2.621760 2.141020 1.115604 0.000000 6.336998 6.673072 6.683315 6.328988 5.975048 5.959754 7.236745 6.644563 7.223029 6.647269 6.041183 6.416549 7.082216 6.995087 6.688847 7.782394 8.062854 6.014711 6.688587 3.748880 3.084053 2.095370 1.101062 1.789639 0.000000 6.357385 6.944560 7.296474 7.052285 6.471127 6.070256 7.981723 6.375695 7.398199 7.586602 6.595623 6.036725 6.255402 6.247919 6.387122 6.763174 7.306542 5.815782 5.751695 3.058727 3.761917 2.095363 1.101202 1.789167 1.778810 0.000000 3.834032 4.117147 4.105840 3.772409 3.462867 3.489750 4.784446 4.351490 4.805177 4.269839 3.778246 5.167191 5.661631 5.863468 5.730955 6.501756 6.928378 3.937155 5.973850 2.751398 1.115139 1.442971 2.397002 2.742896 2.639591 3.350451 0.000000 2.945899 3.059260 3.135117 3.070761 2.955035 2.900318 3.824495 3.536427 3.714111 3.737026 3.566459 5.401721 5.576385 6.014947 6.110614 6.387442 7.051559 3.675144 6.274718 3.098337 1.786482 2.097673 3.350622 3.761223 3.631434 4.177777 1.100578 0.000000 4.682547 4.713131 4.443228 4.111473 4.080791 4.378747 4.918997 5.289924 5.354828 4.375678 4.335351 6.079225 6.746089 6.873600 6.534899 7.595609 7.928111 4.948190 6.950139 3.765089 1.789954 2.095729 2.637069 3.077398 2.398212 3.630341 1.101006 1.778811 0.000000 3.883809 4.687624 5.333051 5.224156 4.508278 3.740432 6.181062 3.776225 5.156863 6.021623 4.870175 4.507576 4.148706 4.587829 5.244769 4.724416 5.686833 3.513507 4.469465 1.114011 2.736694 1.442694 2.393708 2.738101 3.348029 2.635587 2.395163 2.640349 3.348843 0.000000 2.985807 3.774970 4.608190 4.717048 4.100135 3.164808 5.456789 2.778235 4.149171 5.631649 4.675498 4.744863 4.008419 4.754896 5.628639 4.548740 5.811766 3.182702 4.843954 1.785781 3.048417 2.094162 3.347159 3.748964 4.175306 3.636070 2.620784 2.383450 3.619161 1.100931 0.000000 4.738295 5.546008 6.304796 6.291759 5.582036 4.720905 7.117309 4.434858 5.873243 7.107355 5.942479 5.102215 4.438548 4.917009 5.803576 4.791183 5.979726 4.359754 4.595906 1.789621 3.762413 2.097424 2.649654 3.096422 3.638986 2.410910 3.349014 3.624878 4.176391 1.101324 1.780127 0.000000 3.027478 4.393778 5.299226 5.059560 3.923468 2.632038 6.360389 2.574898 4.970135 6.006487 4.205852 2.915956 1.345834 2.510572 4.009476 2.124277 3.247201 1.557243 3.219924 3.044749 4.523615 4.823222 5.728478 5.525163 6.677042 6.070480 4.862675 4.571704 5.949598 3.640164 3.213972 4.156031 0.000000 3.918649 5.051169 5.289701 4.388007 3.028311 2.631388 6.349102 4.201916 5.996612 4.965783 2.585098 1.346226 2.916795 2.511409 2.124280 4.010124 3.243347 1.556836 3.225106 3.143551 3.388207 4.674251 5.193898 4.591891 5.954361 5.854831 4.266857 4.360573 5.162661 4.076782 4.141353 4.901536 2.639380 0.000000 2.827512 4.113797 5.236328 5.285404 4.346048 2.956728 6.232900 2.037210 4.469830 6.314756 4.846306 4.009374 2.076635 3.470797 5.101260 2.386476 4.109052 2.351056 4.091423 3.598023 5.106672 5.141732 6.198464 6.170559 7.133492 6.466033 5.243067 4.774062 6.320321 3.910852 3.234252 4.313660 1.095035 3.666318 0.000000 4.342918 5.273972 5.217934 4.096981 2.821156 2.955711 6.210931 4.848711 6.303315 4.451329 2.040301 2.076717 4.010241 3.471141 2.386005 5.101895 4.110417 2.350976 4.089836 3.717333 3.177582 4.862672 5.271396 4.598719 5.867440 6.071965 4.205510 4.390802 4.928425 4.578941 4.716575 5.493269 3.666871 1.094917 4.639469 0.000000 C13H20BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.96349999999995 AuxInfo=1/0/N:14,3,12,13,2,4,34,33,1,5,18,6;23,27,30,22/E:(3,4)(5,6)(7,8)(9,10);(1,2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;/rA:36nC3C3C3C3C3NHHHHHC3C3CHHHBHHHNCHHHCHHCHHC3C3HH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12s13;s12;s13;s14;s6;s14;;;;s22;s23;s23;s23;s21s22;s27;s27;s20s22;s30;s30;s13s18;s12s18;s33;s34;/rC:-1.4057,-1.2935,1.1585;-2.772,-1.2759,1.2135;-3.5494,-1.2188,.0372;-2.8433,-1.197,-1.185;-1.4769,-1.2125,-1.2127;-.698,-1.2437,-.0493;-4.6381,-1.2022,.0704;-.8021,-1.3262,2.0617;-3.2461,-1.3049,2.1963;-3.3755,-1.1705,-2.1376;-.9285,-1.2046,-2.1508;2.8684,-.7689,-1.38;2.9583,-1.2177,1.1144;3.6988,-.8973,-.1438;3.4246,-.5435,-2.2981;3.5821,-1.3446,2.0076;4.4845,-1.6596,-.3087;.7506,-1.1769,-.0887;4.2722,.039,.0029;1.2183,1.5859,.4889;-.7206,1.6291,-1.2805;-.439,2.9378,.3909;.239,4.0063,-.2999;.9475,3.6419,-1.0808;-.4918,4.6658,-.7931;.8143,4.6169,.4135;-1.2879,2.168,-.4859;-1.8492,1.4148,.0877;-2.0181,2.8257,-.9824;.4741,2.105,1.1352;-.0826,1.3307,1.6854;1.03,2.708,1.8702;1.6211,-1.3493,1.191;1.529,-.9012,-1.4084;1.2145,-1.5907,2.1787;1.0506,-.7671,-2.3841; 0.5416746 0.4215376 0.2981219 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= 868 868 868 868 868 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -641.446933629387 -641.605771457950 -0.158837828563 -641.770409010656 -0.164637552705 -641.770646609140 -0.000237598484 -641.770693078856 -0.000046469716 -641.770699762803 -0.000006683947 -641.770700459311 -0.000000696507 -641.770700620919 -0.000000161609 -641.770700715904 -0.000000094984 -641.770700777415 -0.000000061512 -641.770700794852 -0.000000017437 -641.770700799061 -0.000000004208 -641.770700799727 -0.000000000666 -641.770700800000 -0.000000000273 -641.770700800135 -0.000000000135 -641.770700800136 -0.000000000000 -641.770700800 16 0.7856 6.379852294885e+02 -3.601008409671e+03 1.265084149516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571310298 LenY= 1570542046 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. 0.7856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C C N H H H H H C C C H H H B H H H N C H H H C H H C H H C C H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 1 1 11 1 1 1 14 13 1 1 1 13 1 1 13 1 1 13 13 1 1 0.01757 -0.02740 0.03136 -0.02718 0.01737 -0.01021 -0.00724 -0.00493 0.00177 0.00175 -0.00488 0.00352 0.00340 -0.00408 -0.00095 -0.00091 0.00389 0.00557 0.00410 0.00012 0.00006 0.00016 0.00010 -0.00000 -0.00000 0.00000 0.00064 0.00000 -0.00002 0.00025 -0.00001 0.00007 -0.00796 -0.00814 0.00038 0.00041 19.74781 -30.80753 35.25665 -30.55286 19.53232 -3.29781 -32.36111 -22.03936 7.90527 7.83130 -21.82663 3.95226 3.82642 -4.58691 -4.26612 -4.08059 17.38838 7.98522 18.33556 0.55873 0.26380 0.05051 0.10765 -0.00504 -0.00909 0.01110 0.72120 0.00418 -0.07146 0.27694 -0.02917 0.31561 -8.95168 -9.14959 1.70489 1.81849 7.04651 -10.99289 12.58045 -10.90202 6.96962 -1.17674 -11.54725 -7.86419 2.82080 2.79440 -7.78828 1.41026 1.36536 -1.63672 -1.52226 -1.45605 6.20461 2.84932 6.54258 0.19937 0.09413 0.01802 0.03841 -0.00180 -0.00324 0.00396 0.25734 0.00149 -0.02550 0.09882 -0.01041 0.11262 -3.19418 -3.26480 0.60835 0.64888 6.58716 -10.27629 11.76035 -10.19134 6.51528 -1.10003 -10.79450 -7.35154 2.63691 2.61224 -7.28058 1.31833 1.27636 -1.53003 -1.42303 -1.36114 5.80014 2.66358 6.11608 0.18637 0.08800 0.01685 0.03591 -0.00168 -0.00303 0.00370 0.24057 0.00139 -0.02384 0.09238 -0.00973 0.10528 -2.98596 -3.05198 0.56869 0.60658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.185145 0.079232 -0.263920 0.077426 -0.185092 -0.134313 0.035095 -0.009194 0.007105 0.006623 -0.011560 -0.032063 -0.030587 -0.000089 -0.001209 -0.000500 0.001909 -0.034120 0.001385 0.000025 -0.002256 -0.001160 -0.000523 -0.000347 -0.000461 -0.000320 -0.001877 -0.001928 -0.001103 -0.000652 -0.001298 -0.000286 0.020697 0.020674 0.003826 0.003343 0.364392 -0.145361 0.543166 -0.143753 0.363733 0.264558 0.002429 -0.001471 -0.006396 -0.006400 -0.001681 0.061968 0.058894 0.001439 -0.000636 -0.000928 -0.001241 0.083993 -0.000669 0.002351 0.004330 0.002211 0.001301 0.001043 0.001022 0.000857 0.004161 0.005307 0.002447 0.001686 0.002591 0.000905 -0.030825 -0.032028 -0.003278 -0.003228 -0.179247 0.066128 -0.279245 0.066327 -0.178641 -0.130245 -0.037524 0.010665 -0.000709 -0.000223 0.013241 -0.029905 -0.028307 -0.001350 0.001845 0.001428 -0.000667 -0.049873 -0.000716 -0.002376 -0.002074 -0.001050 -0.000778 -0.000696 -0.000561 -0.000537 -0.002283 -0.003379 -0.001344 -0.001034 -0.001293 -0.000619 0.010128 0.011354 -0.000548 -0.000115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.009352 -0.004205 0.015880 -0.000588 0.000140 -0.004833 -0.000491 -0.000659 -0.000355 -0.000089 0.001021 -0.009943 -0.009749 -0.000300 0.000669 -0.000912 -0.001045 -0.009948 0.001549 0.002447 0.001514 0.000937 0.000506 0.000646 0.000208 0.000411 -0.000161 -0.000511 -0.000320 0.001689 0.002638 0.000965 0.003485 0.005631 -0.000508 0.001033 0.003745 0.007959 0.000035 -0.008744 -0.003142 0.000083 -0.002167 0.021731 0.003679 -0.003986 -0.020364 -0.003536 -0.000155 -0.000047 -0.004547 0.004526 -0.000288 -0.002300 0.000241 0.000292 -0.000107 0.000094 -0.000022 -0.000142 -0.000023 0.000027 -0.000262 -0.000066 0.000001 -0.000659 0.000585 0.000430 0.002514 -0.001287 0.004349 -0.004541 0.013941 -0.008424 0.027523 -0.004477 0.007665 0.007586 0.001319 -0.000973 -0.000327 -0.000079 -0.000653 0.016809 0.017849 0.000177 -0.000797 0.000038 -0.000030 0.024578 0.000014 0.001107 -0.001968 0.000656 -0.000127 -0.000392 -0.000205 0.000097 -0.000232 0.000231 -0.000815 0.001363 0.002896 0.000995 -0.008999 -0.008081 -0.000397 -0.000793 0.903 -0.0045 -0.4297 0.4294 -0.0306 0.9026 0.0172 0.9995 0.0257 -0.187 -0.1779 0.3649 -25.09 -23.878 48.968 -8.953 -8.52 17.473 -8.369 -7.965 16.334 1 C 13 0.0173 0.9991 0.0391 -0.4357 -0.0276 0.8996 0.8999 -0.0326 0.4349 -0.1458 0.0625 0.0832 -19.56 8.391 11.169 -6.979 2.994 3.985 -6.525 2.799 3.726 2 C 13 0.0311 -0.034 0.9989 0.9993 -0.0186 -0.0317 0.0196 0.9992 0.0334 -0.2802 -0.2642 0.5444 -37.598 -35.455 73.053 -13.416 -12.651 26.067 -12.541 -11.827 24.368 3 C 13 0.0035 0.9998 0.0214 0.4831 -0.0205 0.8753 0.8756 0.0073 -0.483 -0.1439 0.0616 0.0822 -19.303 8.267 11.036 -6.888 2.95 3.938 -6.439 2.758 3.681 4 C 13 0.9247 -0.0055 0.3806 -0.3807 -0.013 0.9246 2.0E-4 0.9999 0.0141 -0.1864 -0.1775 0.3638 -25.011 -23.813 48.824 -8.925 -8.497 17.422 -8.343 -7.943 16.286 5 C 13 0.999 0.0129 -0.0439 0.0441 -0.0186 0.9989 -0.0121 0.9997 0.0192 -0.1344 -0.1304 0.2648 -5.183 -5.029 10.211 -1.849 -1.794 3.644 -1.729 -1.677 3.406 6 N 14 0.0296 -0.0325 0.999 0.0172 0.9993 0.032 0.9994 -0.0162 -0.0301 -0.0376 0.0025 0.0352 -20.078 1.314 18.764 -7.164 0.469 6.695 -6.697 0.438 6.259 7 H 1 0.8413 0.0013 -0.5405 0.0232 0.999 0.0385 0.54 -0.0449 0.8404 -0.0232 -0.0015 0.0247 -12.355 -0.813 13.168 -4.409 -0.29 4.699 -4.121 -0.271 4.393 8 H 1 0.0129 0.9987 0.049 -0.3701 -0.0407 0.9281 0.9289 -0.0301 0.3691 -0.0064 -0.0022 0.0086 -3.424 -1.153 4.577 -1.222 -0.412 1.633 -1.142 -0.385 1.527 9 H 1 0.0134 0.9997 0.0215 0.4172 -0.0251 0.9085 0.9087 -0.0032 -0.4174 -0.0064 -0.0021 0.0085 -3.416 -1.094 4.511 -1.219 -0.391 1.61 -1.14 -0.365 1.505 10 H 1 0.8718 -0.0267 0.4891 0.0035 0.9988 0.0484 -0.4899 -0.0405 0.8709 -0.023 -0.0017 0.0247 -12.281 -0.912 13.193 -4.382 -0.325 4.708 -4.096 -0.304 4.401 11 H 1 0.7313 -0.0431 0.6807 -0.6738 -0.2001 0.7113 -0.1055 0.9788 0.1754 -0.0348 -0.0313 0.0661 -4.666 -4.198 8.863 -1.665 -1.498 3.163 -1.556 -1.4 2.957 12 C 13 -0.6774 -0.208 0.7056 0.7286 -0.0572 0.6826 -0.1016 0.9765 0.1903 -0.0334 -0.03 0.0634 -4.485 -4.021 8.506 -1.6 -1.435 3.035 -1.496 -1.341 2.837 13 C 13 0.0226 -0.0608 0.9979 0.9823 0.1869 -0.0108 -0.1858 0.9805 0.0639 -0.0014 -1.0E-4 0.0015 -0.183 -0.02 0.202 -0.065 -0.007 0.072 -0.061 -0.007 0.067 14 C 13 0.813 -0.021 0.5818 -0.0835 0.9848 0.1522 -0.5762 -0.1723 0.799 -0.0045 -8.0E-4 0.0053 -2.39 -0.436 2.826 -0.853 -0.155 1.008 -0.797 -0.145 0.943 15 H 1 0.7671 0.2129 -0.6051 -0.1093 0.9729 0.2037 0.6321 -0.0901 0.7696 -0.0043 -8.0E-4 0.0051 -2.307 -0.436 2.743 -0.823 -0.156 0.979 -0.769 -0.146 0.915 16 H 1 0.2949 0.9472 0.1257 0.0508 -0.1469 0.9878 0.9542 -0.285 -0.0914 -0.0016 -7.0E-4 0.0022 -0.838 -0.362 1.2 -0.299 -0.129 0.428 -0.28 -0.121 0.4 17 H 1 0.0269 -0.1731 0.9845 0.9962 0.0858 -0.0122 -0.0824 0.9812 0.1748 -0.0543 -0.0349 0.0892 -9.29 -5.984 15.273 -3.315 -2.135 5.45 -3.099 -1.996 5.095 18 B 11 -0.4757 0.8702 0.1281 -0.0044 -0.1479 0.989 0.8796 0.4699 0.0742 -0.0015 -7.0E-4 0.0022 -0.808 -0.384 1.191 -0.288 -0.137 0.425 -0.269 -0.128 0.397 19 H 1 0.1574 -0.2856 0.9453 0.8408 -0.4633 -0.28 0.518 0.8389 0.1672 -0.0027 -0.0014 0.0041 -1.42 -0.758 2.178 -0.507 -0.27 0.777 -0.474 -0.253 0.727 20 H 1 -0.6491 0.3235 0.6885 0.735 0.0333 0.6773 0.1962 0.9456 -0.2594 -0.0029 -0.0023 0.0052 -1.546 -1.22 2.766 -0.552 -0.435 0.987 -0.516 -0.407 0.923 21 H 1 0.9191 -0.2859 0.2712 -0.3096 -0.0982 0.9458 0.2438 0.9532 0.1788 -0.0014 -0.0011 0.0026 -0.055 -0.044 0.099 -0.02 -0.016 0.035 -0.018 -0.015 0.033 22 N 14 -0.0594 0.0749 0.9954 0.9665 -0.2452 0.0761 0.2497 0.9666 -0.0578 -8.0E-4 -7.0E-4 0.0014 -0.105 -0.088 0.193 -0.038 -0.031 0.069 -0.035 -0.029 0.064 23 C 13 0.0162 0.2046 0.9787 0.9338 -0.3529 0.0583 0.3574 0.913 -0.1968 -8.0E-4 -6.0E-4 0.0014 -0.416 -0.32 0.736 -0.149 -0.114 0.263 -0.139 -0.107 0.246 24 H 1 -0.0301 0.1304 0.991 0.9904 -0.1296 0.0471 0.1346 0.983 -0.1252 -6.0E-4 -5.0E-4 0.0011 -0.314 -0.261 0.575 -0.112 -0.093 0.205 -0.105 -0.087 0.192 25 H 1 0.0109 -0.0725 0.9973 0.954 -0.2979 -0.0321 0.2995 0.9518 0.066 -5.0E-4 -4.0E-4 0.001 -0.29 -0.24 0.53 -0.103 -0.086 0.189 -0.097 -0.08 0.177 26 H 1 0.4418 0.0424 0.8961 0.8967 0.0071 -0.4425 -0.0251 0.9991 -0.0349 -0.0024 -0.0017 0.0042 -0.325 -0.235 0.56 -0.116 -0.084 0.2 -0.108 -0.078 0.187 27 C 13 0.0366 -0.0244 0.999 0.9969 0.0712 -0.0348 -0.0702 0.9972 0.0269 -0.0034 -0.002 0.0053 -1.807 -1.047 2.854 -0.645 -0.374 1.018 -0.603 -0.349 0.952 28 H 1 0.1593 0.211 0.9644 0.9837 0.0486 -0.1731 -0.0834 0.9763 -0.1998 -0.0015 -0.0011 0.0026 -0.812 -0.597 1.409 -0.29 -0.213 0.503 -0.271 -0.199 0.47 29 H 1 0.612 -0.4489 0.6511 -0.69 0.0994 0.717 0.3866 0.888 0.2489 -0.0026 -2.0E-4 0.0028 -0.348 -0.028 0.376 -0.124 -0.01 0.134 -0.116 -0.009 0.126 30 C 13 0.5385 -0.5526 0.6361 0.7544 -0.0201 -0.6561 0.3754 0.8332 0.406 -0.0033 -0.0019 0.0052 -1.767 -1.002 2.769 -0.631 -0.357 0.988 -0.59 -0.334 0.924 31 H 1 0.1078 -0.4804 0.8704 0.8945 -0.3353 -0.2958 0.434 0.8104 0.3936 -0.0011 -8.0E-4 0.0019 -0.595 -0.421 1.016 -0.212 -0.15 0.363 -0.198 -0.141 0.339 32 H 1 -0.073 0.9754 0.2078 -0.1833 -0.2179 0.9586 0.9803 0.0319 0.1947 -0.033 0.0117 0.0213 -4.429 1.569 2.86 -1.58 0.56 1.02 -1.477 0.523 0.954 33 C 13 -0.0969 0.9803 0.1719 0.2428 -0.1442 0.9593 0.9652 0.1347 -0.224 -0.034 0.0122 0.0218 -4.563 1.643 2.92 -1.628 0.586 1.042 -1.522 0.548 0.974 34 C 13 -0.2048 0.8741 0.4404 -0.4867 -0.4814 0.729 0.8492 -0.0651 0.5241 -0.0034 -0.0032 0.0065 -1.792 -1.702 3.494 -0.639 -0.607 1.247 -0.598 -0.568 1.165 35 H 1 PT7724.700S Fri Jul 5 17:30:57 2024 -14.47813 -14.41490 -10.32154 -10.32108 -10.29938 -10.29908 -10.29878 -10.29240 -10.29195 -10.29180 -10.28860 -10.28682 -10.28550 -10.26384 -10.26354 -6.83898 -1.06044 -1.01515 -0.92563 -0.90646 -0.86753 -0.84285 -0.79434 -0.79158 -0.78957 -0.74542 -0.72666 -0.67260 -0.66438 -0.66217 -0.61360 -0.58248 -0.57391 -0.57129 -0.54585 -0.54519 -0.54480 -0.53543 -0.52710 -0.52633 -0.51355 -0.50178 -0.48408 -0.47278 -0.46365 -0.46261 -0.44295 -0.44112 -0.43858 -0.43616 -0.43377 -0.43129 -0.40224 -0.37458 -0.36001 -0.35215 -0.34512 -0.28249 -0.20440 0.02252 0.04808 0.07658 0.09865 0.12095 0.12575 0.12892 0.14550 0.15100 0.15707 0.16189 0.16636 0.17369 0.17438 0.17587 0.17662 0.18064 0.18299 0.19203 0.19529 0.19865 0.21604 0.21873 0.22844 0.23387 0.24091 0.24347 0.24684 0.25631 0.25944 0.26471 0.26899 0.27442 0.27622 0.28316 0.28640 0.29607 0.29816 0.30288 0.31231 0.32380 0.32794 0.32940 0.34157 0.34845 0.34980 0.36627 0.36968 0.37389 0.38074 0.38382 0.38602 0.39438 0.39637 0.40263 0.40867 0.41044 0.42108 0.42598 0.43076 0.43732 0.44211 0.44367 0.45228 0.45777 0.46022 0.47019 0.47827 0.47951 0.48250 0.48537 0.49111 0.49292 0.49520 0.50495 0.50773 0.51312 0.51586 0.51957 0.52345 0.52922 0.53221 0.53320 0.53834 0.54420 0.54925 0.55178 0.55542 0.55629 0.56048 0.56753 0.57292 0.57534 0.58161 0.58618 0.58991 0.59996 0.60259 0.60755 0.61726 0.62472 0.62800 0.64075 0.64975 0.65205 0.66658 0.67605 0.68716 0.69036 0.69615 0.70629 0.70936 0.71865 0.72092 0.72625 0.73279 0.74546 0.74744 0.75883 0.76714 0.77134 0.77427 0.77733 0.78397 0.79736 0.80266 0.80787 0.82180 0.82466 0.84072 0.84876 0.85296 0.86090 0.86330 0.86978 0.88277 0.89081 0.89558 0.90221 0.90837 0.91666 0.92948 0.93481 0.95030 0.96306 0.97602 0.98452 0.99280 1.00503 1.01309 1.01972 1.02292 1.02759 1.03034 1.04714 1.05038 1.05186 1.05970 1.06436 1.06952 1.07550 1.07980 1.08220 1.08609 1.09081 1.10841 1.11469 1.12502 1.12936 1.13638 1.14171 1.14721 1.15752 1.16397 1.17080 1.17683 1.17826 1.19001 1.19587 1.20084 1.20532 1.21231 1.21962 1.22538 1.23329 1.23879 1.24899 1.26041 1.26711 1.27242 1.28537 1.28954 1.29206 1.29727 1.29775 1.30460 1.31384 1.31592 1.32622 1.33294 1.34123 1.34382 1.35406 1.35736 1.36701 1.37374 1.38062 1.38735 1.39456 1.39789 1.40721 1.41030 1.41662 1.42785 1.43911 1.44413 1.45559 1.46068 1.46478 1.46862 1.47637 1.47774 1.48930 1.49290 1.49920 1.50771 1.50990 1.52260 1.52705 1.52894 1.53725 1.54339 1.55446 1.56032 1.56808 1.57431 1.58031 1.58449 1.59493 1.60314 1.60802 1.61465 1.61979 1.62704 1.64055 1.64689 1.65425 1.65885 1.66421 1.68194 1.68990 1.69168 1.70568 1.71199 1.71438 1.72077 1.73056 1.74238 1.75461 1.75900 1.76514 1.77550 1.78442 1.79632 1.80427 1.81283 1.81351 1.83230 1.83479 1.84401 1.86067 1.86725 1.87474 1.88002 1.88430 1.89175 1.91469 1.93602 1.94106 1.96488 1.98477 2.00654 2.02056 2.02563 2.04415 2.05041 2.06124 2.06841 2.08167 2.09199 2.09647 2.10903 2.11454 2.11756 2.13356 2.15071 2.19546 2.20318 2.23113 2.23527 2.23933 2.24917 2.25281 2.26082 2.27950 2.29665 2.31357 2.32875 2.33880 2.34738 2.35839 2.38135 2.38887 2.41069 2.41126 2.41334 2.41939 2.43233 2.45533 2.45770 2.47091 2.49084 2.51659 2.52975 2.53461 2.53901 2.57677 2.58361 2.58822 2.60373 2.61377 2.61927 2.63346 2.64865 2.65278 2.68751 2.69068 2.70797 2.71879 2.73163 2.73235 2.74895 2.75284 2.76393 2.77336 2.78484 2.78862 2.79409 2.80614 2.81082 2.82939 2.84125 2.84909 2.85799 2.85978 2.87166 2.88535 2.88636 2.89300 2.89597 2.90486 2.91716 2.91849 2.93397 2.93595 2.94579 2.94864 2.95376 2.96771 2.97636 2.98353 2.98905 2.99260 2.99536 3.00231 3.00855 3.01748 3.02135 3.03284 3.03927 3.04767 3.05159 3.06668 3.07145 3.07845 3.09520 3.10197 3.10848 3.11278 3.11494 3.12954 3.13703 3.14389 3.14638 3.15335 3.15593 3.15956 3.16187 3.17379 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1.58127 1.58497 1.59574 1.60450 1.60856 1.61603 1.62141 1.62886 1.64118 1.64841 1.65482 1.66086 1.66594 1.68636 1.69175 1.69857 1.70918 1.71316 1.71597 1.72301 1.73139 1.74372 1.75586 1.76155 1.76944 1.77820 1.78711 1.80018 1.80841 1.81500 1.81649 1.83320 1.83678 1.84545 1.86246 1.87006 1.87643 1.88084 1.88632 1.89317 1.91609 1.93941 1.94319 1.96694 1.98749 2.00789 2.02348 2.02784 2.04528 2.05409 2.06369 2.06985 2.08619 2.09361 2.09953 2.10986 2.11604 2.12231 2.13690 2.15190 2.19695 2.20523 2.23389 2.23761 2.24526 2.25136 2.25471 2.26410 2.28160 2.29815 2.31501 2.33236 2.34416 2.34964 2.36380 2.38505 2.39334 2.41264 2.41333 2.41593 2.42146 2.43566 2.45903 2.46091 2.47412 2.49357 2.52105 2.53474 2.53896 2.54188 2.57828 2.58549 2.59207 2.60675 2.61428 2.62113 2.63500 2.65186 2.65459 2.69035 2.69346 2.71011 2.71978 2.73373 2.73411 2.75179 2.75436 2.76777 2.77487 2.78629 2.79052 2.79739 2.80703 2.81461 2.83041 2.84221 2.85087 2.85988 2.86216 2.87232 2.88668 2.88811 2.89386 2.89845 2.90694 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3.82133 3.83247 3.83494 3.84169 3.84622 3.85635 3.86788 3.87185 3.88265 3.88640 3.89273 3.90653 3.91326 3.91615 3.92456 3.92870 3.93180 3.93845 3.94697 3.95960 3.96063 3.96882 3.97169 3.97727 3.99568 3.99946 4.00972 4.01364 4.02223 4.02689 4.03230 4.03899 4.04347 4.04986 4.07409 4.09018 4.09677 4.10526 4.10768 4.11115 4.11992 4.13461 4.14815 4.15947 4.16269 4.16468 4.17407 4.17794 4.18436 4.19613 4.20655 4.20945 4.22971 4.23903 4.25201 4.25731 4.26069 4.26372 4.26674 4.28168 4.29147 4.29437 4.30608 4.31231 4.32136 4.32497 4.33429 4.34535 4.34780 4.35077 4.35720 4.36615 4.36857 4.38177 4.39085 4.39884 4.40616 4.40811 4.41900 4.42496 4.42906 4.44900 4.44955 4.45402 4.46245 4.46773 4.48662 4.50174 4.51407 4.52186 4.52876 4.53545 4.56485 4.59554 4.60013 4.60768 4.64129 4.64650 4.65232 4.67571 4.68367 4.69620 4.70649 4.71771 4.72858 4.74138 4.76288 4.77371 4.80013 4.80329 4.81610 4.81902 4.82127 4.82330 4.82972 4.84202 4.84685 4.84903 4.87509 4.89218 4.89703 4.92686 4.95426 4.97535 4.98213 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-641.7707008 S2=0.785592 S2-1=0. S2A=0.750871 RMSD=5.396e-09 Dipole=-0.5610406,-0.0264146,0.1235772 Quadrupole=4.8027445,-6.6013397,1.7985952,-3.3679003,1.7313439,2.2889346 PG=C01 [X(C13H20B1N2)] 0 1.2260931939 -1.6714024736 -0.9860263617 0 2.5734030571 -1.905010927 -0.9674595393 0 3.2961277569 -1.9140790535 0.2445103595 0 2.55368204 -1.6863186376 1.4233862155 0 1.2078551964 -1.4523517576 1.3773985999 0 0.4878255849 -1.4167853377 0.1768551819 0 4.3697219058 -2.0969966609 0.2697601888 0 0.6665317373 -1.6522655394 -1.9175295715 0 3.0763012531 -2.0824809318 -1.9198608148 0 3.0398274811 -1.6953841008 2.4006614148 0 0.6300939621 -1.2849843934 2.2824265258 0 -2.9847372497 -0.2195713728 1.2830397413 0 -3.0471607828 -0.804129182 -1.1839425307 0 -3.7700425995 -0.2747230949 0.0124561391 0 -3.5292608373 0.1613161229 2.1556603165 0 -3.6442913959 -0.8730963113 -2.1014094929 0 -4.6889731393 -0.8700221674 0.1761558439 0 -0.9240507809 -1.0863618814 0.1334930753 0 -4.1545060898 0.7385718435 -0.2168072002 0 -0.8498863381 1.6724337667 -0.6204681748 0 0.9851435733 1.4776409162 1.2468010304 0 1.0219809784 2.7054676901 -0.5072074069 0 0.5228075864 3.9212004002 0.0855113576 0 -0.2738480153 3.7420720235 0.8456588314 0 1.3403972914 4.4678402156 0.580555697 0 0.1011760396 4.5786945928 -0.6907453596 0 1.6758838739 1.8526332559 0.4557300932 0 2.1133717351 0.9750128695 -0.0439295663 0 2.4923084634 2.3978293252 0.9541531623 0 0.0044673782 2.0055966823 -1.2530049366 0 0.4325589533 1.1096348926 -1.7284417824 0 -0.3985242275 2.650783024 -2.0494012364 0 -1.754969489 -1.1802897598 -1.180188113 0 -1.6950645876 -0.5900743023 1.3916567285 0 -1.3572529183 -1.5542251363 -2.1294484973 0 -1.2429845908 -0.4823125995 2.3830470817