Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 52 53 286 (5D, 7F) def2SVP 90 90 C1[X(C10H18BN2O)] C1[X(C10H18BN2O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 174.93079999999998 0 2 AuxInfo=1/0/N:16,25,28,21,22,10,3,4,13,1,20,2,5,15/E:(2,3)(4,5)(7,8)(12,13)/CRV:7.3,8.3,9.3,10.3,11.4/rA:32nC3NC3C3NHHHHCHHC3HOCHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;s20;s20;s21;s21;s21;s22;s22;s22s25;s25;s25;s28;s28;/rC:-1.0741,.1497,-.098;-2.2198,.0723,.6513;-2.8106,-1.173,.544;-2.0344,-1.9026,-.2939;-.9907,-1.0833,-.6857;-2.5576,.8451,1.2062;-3.7328,-1.432,1.0543;-2.1447,-2.9228,-.6469;-.1827,-1.3663,-1.2233;.9138,.4144,1.0334;1.6727,1.1979,.9549;.2038,.5433,1.8543;1.2199,-.8906,.7027;.5634,-1.7227,.9685;2.2307,-1.3148,-.0959;3.3164,-.4504,-.2949;3.0327,.4456,-.8713;3.75,-.1256,.6679;4.0737,-1.0102,-.8589;.0206,1.2307,-.0744;-.3394,2.7019,.4532;.5075,1.3619,-1.5969;.0331,2.9663,1.4585;-1.4395,2.8292,.4924;.245,3.6068,-.6503;1.6095,1.258,-1.6501;.0979,.6223,-2.3073;.1086,2.808,-1.9538;1.3166,3.7834,-.4485;-.2325,4.5987,-.7109;.6984,3.2413,-2.7784;-.9477,2.8266,-2.2767; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=81_OMe_p.log chk=81_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 22 25 25 25 28 28 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 21 22 23 24 25 26 27 28 28 29 30 31 32 1.3712 1.3685 1.5386 1.3825 1.0096 1.3552 1.0853 1.3835 1.0852 1.0109 1.0936 1.0929 1.3806 1.6405 1.0927 1.3563 1.402 1.1024 1.1048 1.0977 1.6039 1.6038 1.1043 1.1081 1.542 1.1081 1.1043 1.542 1.5348 1.1046 1.1025 1.1025 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 28 28 29 22 22 22 25 25 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 28 29 30 29 30 30 25 31 32 31 32 32 103.5787 128.7387 126.5975 111.4353 122.4558 126.1074 106.7502 122.7836 130.4579 106.7623 130.4638 122.7701 111.4624 121.9648 126.0016 114.8463 120.403 88.4459 115.816 95.4417 115.4229 121.8897 127.0107 110.659 117.8948 112.0859 111.1879 107.0225 108.527 108.8682 109.0831 92.7617 119.327 105.0046 110.8857 121.0957 107.777 116.3184 109.8656 102.585 105.9732 112.5288 109.5176 109.8678 116.3167 102.587 105.9697 109.5154 112.5321 105.5837 109.3115 113.7787 108.9342 112.5226 106.6401 105.5759 113.7799 109.3148 112.528 108.9328 106.6395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 1 10 10 10 22 22 22 1 1 1 10 10 10 21 21 21 20 20 20 23 23 23 24 24 24 20 20 20 26 26 26 27 27 27 21 21 21 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 3 6 3 6 4 9 4 9 10 21 22 10 21 22 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 21 22 1 21 22 1 21 22 16 16 17 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 28 29 30 28 29 30 28 29 30 25 31 32 25 31 32 25 31 32 22 31 32 22 31 32 22 31 32 0.8675 -179.5553 -167.6796 11.8976 -1.0867 -172.9048 167.7904 -4.0277 92.0316 -23.8484 -144.7213 -74.0576 170.0624 49.1895 -0.3421 -179.3912 -179.9005 1.0504 -0.3387 -179.6202 178.6106 -0.6709 0.9203 172.3372 -179.7298 -8.3128 166.6752 -21.6728 21.0818 -167.2662 -89.1969 82.4551 177.1755 -59.919 67.7983 -68.0115 54.8941 -177.3887 53.9695 176.8751 -55.4077 21.0358 -166.5345 -67.4514 54.2213 173.2591 105.2123 -15.1293 -131.5299 -0.6615 -121.0031 122.5963 -135.3178 104.3406 -12.06 -127.4944 -7.1569 116.1055 -24.7904 95.5471 -141.1905 104.3028 -135.3597 -12.0973 32.2205 -84.8239 156.0995 157.9819 40.9374 -78.1391 -84.4297 158.5259 39.4494 32.2422 156.1231 -84.798 -84.4106 39.4704 158.5492 158.0047 -78.1144 40.9645 -41.9504 -166.617 75.3479 75.3488 -49.3178 -167.3528 -166.6176 68.7158 -49.3193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 300 A 286 A 476 300 945.0951740677 32 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 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00217 0.00393 0.00534 0.01033 0.01429 0.01557 0.01862 0.01983 0.02039 0.02163 0.02332 0.02521 0.02910 0.03777 0.03946 0.04113 0.04226 0.04808 0.04829 0.05127 0.05224 0.05459 0.05486 0.05636 0.05746 0.06027 0.06535 0.07011 0.07065 0.07310 0.07448 0.08522 0.09070 0.09582 0.09937 0.10210 0.10703 0.11350 0.13139 0.14827 0.15562 0.15925 0.15964 0.15999 0.16016 0.16020 0.16134 0.16337 0.18166 0.19319 0.20291 0.22072 0.22311 0.23527 0.23734 0.23944 0.25646 0.26758 0.27149 0.27609 0.28003 0.32667 0.32797 0.33117 0.33170 0.33184 0.33215 0.33231 0.33297 0.33408 0.33432 0.33943 0.34326 0.34517 0.34919 0.35359 0.35370 0.38024 0.42264 0.44091 0.45363 0.45525 0.46046 0.46821 0.48933 0.50204 0.52259 0.53562 0.69124 -4.86092032e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.54137 2.54073 3.07597 2.60977 1.91418 2.56770 2.05045 2.60231 2.05097 1.94505 2.09360 2.08402 2.80829 3.16479 2.07012 2.61369 2.66610 2.07956 2.08374 2.07493 3.13916 3.13850 2.08345 2.09682 2.91958 2.09200 2.08752 2.89558 2.89514 2.08581 2.08490 2.08520 2.09233 1.82308 2.23335 2.22104 1.94993 2.12068 2.21253 1.84702 2.14691 2.28925 1.85820 2.28138 2.14359 1.94654 2.09908 2.23753 1.83871 1.94683 1.85087 1.84673 1.89705 2.07065 2.09211 2.11663 1.90711 2.02969 1.95313 1.92543 1.87149 1.90417 1.90480 1.90403 1.93492 1.93106 1.82873 1.97076 2.01816 1.76961 1.95421 1.98967 1.85145 1.81137 1.93661 1.92246 1.90142 2.03891 1.80606 1.85930 1.89535 1.95929 1.85601 1.90903 1.98830 1.88933 1.96675 1.85249 1.82410 1.99293 1.91511 1.96616 1.91303 1.85266 -0.00167 -3.13434 3.03081 -0.10185 0.00036 -3.13281 -3.03316 0.11685 2.38703 0.18658 -1.70747 -0.88743 -3.08787 1.30126 0.00235 -3.14153 3.13444 -0.00944 -0.00199 3.13476 -3.14103 -0.00428 0.00107 3.13341 -3.13616 -0.00382 2.54053 -1.25436 0.54991 3.03821 -1.58441 0.90389 2.72553 -1.37950 0.64764 -1.58827 0.58988 2.61703 0.52061 2.69876 -1.55728 0.94720 -2.78678 -1.08721 1.03630 3.10776 2.29494 0.24524 -1.87328 0.11470 -1.93501 2.22965 -2.05565 2.17783 0.05931 -2.73672 -0.63005 1.53233 -0.60131 1.50537 -2.61545 1.53664 -2.63987 -0.47750 0.38404 -1.65251 2.56105 2.51028 0.47374 -1.59589 -1.77710 2.46953 0.39991 0.73766 2.89369 -1.31236 -1.28079 0.87523 2.95237 2.95127 -1.17589 0.90125 -0.71655 -2.88975 1.33490 1.33313 -0.84006 -2.89860 -2.90677 1.20322 -0.85531 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 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 0.00002 -0.00002 0.00000 -0.00000 -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 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00037 0.00033 0.00031 0.00043 0.00038 0.00037 0.00039 0.00077 0.00020 0.00021 0.00021 -0.00012 -0.00012 -0.00009 -0.00004 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00003 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00000 0.00002 0.00002 0.00003 0.00006 0.00006 0.00007 0.00007 0.00008 0.00008 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 2.54138 2.54070 3.07605 2.60976 1.91417 2.56770 2.05045 2.60231 2.05097 1.94506 2.09361 2.08401 2.80833 3.16485 2.07011 2.61367 2.66612 2.07955 2.08373 2.07494 3.13915 3.13851 2.08345 2.09682 2.91957 2.09201 2.08752 2.89559 2.89513 2.08581 2.08490 2.08520 2.09232 1.82308 2.23346 2.22095 1.94994 2.12069 2.21252 1.84701 2.14692 2.28925 1.85820 2.28139 2.14358 1.94655 2.09905 2.23755 1.83873 1.94682 1.85080 1.84672 1.89713 2.07065 2.09219 2.11666 1.90723 2.02969 1.95311 1.92542 1.87151 1.90419 1.90479 1.90402 1.93486 1.93107 1.82880 1.97075 2.01817 1.76960 1.95423 1.98962 1.85146 1.81138 1.93662 1.92245 1.90146 2.03888 1.80606 1.85931 1.89531 1.95929 1.85601 1.90903 1.98830 1.88932 1.96677 1.85249 1.82409 1.99291 1.91511 1.96616 1.91305 1.85266 -0.00165 -3.13427 3.03097 -0.10165 0.00036 -3.13278 -3.03331 0.11674 2.38679 0.18640 -1.70767 -0.88749 -3.08789 1.30122 0.00231 -3.14153 3.13436 -0.00948 -0.00195 3.13466 -3.14104 -0.00443 0.00104 3.13334 -3.13606 -0.00377 2.53963 -1.25482 0.54900 3.03773 -1.58542 0.90331 2.72588 -1.37920 0.64793 -1.58790 0.59021 2.61733 0.52103 2.69914 -1.55692 0.94759 -2.78601 -1.08701 1.03651 3.10797 2.29483 0.24512 -1.87337 0.11465 -1.93506 2.22964 -2.05568 2.17779 0.05930 -2.73672 -0.63000 1.53235 -0.60132 1.50540 -2.61543 1.53661 -2.63986 -0.47750 0.38406 -1.65248 2.56108 2.51034 0.47380 -1.59583 -1.77703 2.46961 0.39999 0.73767 2.89368 -1.31237 -1.28082 0.87518 2.95232 2.95125 -1.17593 0.90121 -0.71656 -2.88973 1.33490 1.33312 -0.84005 -2.89860 -2.90678 1.20324 -0.85531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.001316 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.235979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 22 25 25 25 28 28 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 21 22 23 24 25 26 27 28 28 29 30 31 32 1.3448 1.3445 1.6277 1.381 1.0129 1.3588 1.0851 1.3771 1.0853 1.0293 1.1079 1.1028 1.4861 1.6747 1.0955 1.3831 1.4108 1.1005 1.1027 1.098 1.6612 1.6608 1.1025 1.1096 1.545 1.107 1.1047 1.5323 1.532 1.1038 1.1033 1.1034 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 28 28 29 22 22 22 25 25 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 28 29 30 29 30 30 25 31 32 31 32 32 104.4549 127.9614 127.2562 111.7228 121.5062 126.7687 105.8262 123.0091 131.1646 106.4673 130.7132 122.8189 111.5287 120.2682 128.201 105.3505 111.545 106.0473 105.81 108.6931 118.6395 119.869 121.2742 109.2692 116.2927 111.9061 110.3187 107.2287 109.1007 109.137 109.0926 110.8626 110.6417 104.7784 112.9161 115.6322 101.3911 111.9678 113.9996 106.0803 103.7838 110.9597 110.1486 108.9431 116.8208 103.4794 106.53 108.5953 112.259 106.3415 109.3794 113.9215 108.2505 112.6866 106.1398 104.5132 114.1863 109.7276 112.6528 109.6084 106.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 1 10 10 10 22 22 22 1 1 1 10 10 10 21 21 21 20 20 20 23 23 23 24 24 24 20 20 20 26 26 26 27 27 27 21 21 21 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 3 6 3 6 4 9 4 9 10 21 22 10 21 22 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 21 22 1 21 22 1 21 22 16 16 17 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 28 29 30 28 29 30 28 29 30 25 31 32 25 31 32 25 31 32 22 31 32 22 31 32 22 31 -0.096 -179.5844 173.6528 -5.8356 0.0205 -179.4971 -173.7875 6.695 136.7665 10.6905 -97.8306 -50.8461 -176.9222 74.5568 0.1349 -179.9963 179.5904 -0.5408 -0.1141 179.6084 -179.968 -0.2454 0.0612 179.531 -179.6885 -0.2188 145.5615 -71.8695 31.5076 174.0766 -90.7801 51.7888 156.1612 -79.0398 37.1071 -91.0013 33.7977 149.9445 29.8286 154.6275 -89.2256 54.2707 -159.671 -62.2925 59.3755 178.0616 131.4906 14.051 -107.3313 6.5716 -110.8681 127.7496 -117.7801 124.7803 3.398 -156.8026 -36.099 87.7959 -34.4525 86.2511 -149.8541 88.0429 -151.2534 -27.3586 22.0039 -94.6816 146.7374 143.8287 27.1432 -91.4378 -101.8206 141.4939 22.9129 42.2649 165.796 -75.1927 -73.3841 50.1469 169.1582 169.0954 -67.3735 51.6378 -41.0554 -165.5703 76.4841 76.383 -48.1319 -166.0775 -166.5454 68.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0283748273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.93079999999998 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6.048734 1.661171 0.000000 2.605187 3.528959 4.531222 4.424247 3.319458 3.762117 5.459623 5.281873 3.374800 2.823033 2.849536 3.685821 3.678911 4.526259 3.651826 3.521149 2.613242 4.299182 4.074795 1.660822 2.570528 0.000000 3.526774 3.994159 5.348301 5.730077 4.760901 3.635358 6.088521 6.765652 5.075318 2.778625 2.952530 2.482635 4.206775 4.658639 5.161983 5.513803 4.877964 5.867456 6.456498 2.311985 1.102514 3.318994 0.000000 2.751036 2.652277 4.005890 4.708140 4.083791 2.027792 4.578411 5.789464 4.722021 3.487681 4.046473 3.338513 4.647530 4.901844 5.421420 6.002743 5.417001 6.609050 6.783644 2.343086 1.109588 3.393682 1.740593 0.000000 3.600340 3.880835 5.188832 5.669251 4.827028 3.449755 5.850405 6.705342 5.236107 3.860240 3.882773 4.135951 5.182677 5.835175 5.654814 5.716177 4.817256 6.310142 6.422792 2.562844 1.544974 2.423139 2.195701 2.190689 0.000000 3.540367 4.559390 5.588357 5.393562 4.185822 4.751416 6.540700 6.202130 4.036064 2.881336 2.474934 3.757525 3.807880 4.796224 3.808528 3.335894 2.282820 3.896351 3.975618 2.275431 3.024273 1.107040 3.468883 4.030659 2.749552 0.000000 2.751258 3.686489 4.392168 4.053513 3.027490 4.136779 5.332077 4.756485 2.955388 3.372380 3.474627 4.358034 3.818316 4.643660 3.388744 3.173033 2.369112 4.116496 3.446889 2.373650 3.553250 1.104666 4.355984 4.238731 3.416632 1.772485 0.000000 3.230702 3.624775 4.715990 5.004942 4.194509 3.494927 5.433773 5.943955 4.541871 3.989040 4.038239 4.609766 5.031150 5.767641 5.120808 5.048238 4.113025 5.814848 5.541184 2.508499 2.462935 1.532272 3.359161 3.071669 1.532044 2.157597 2.202380 0.000000 4.409863 4.876287 6.191061 6.553245 5.576243 4.500779 6.906781 7.564522 5.828469 4.023351 3.744199 4.285735 5.422283 6.183278 5.926018 5.784190 4.819210 6.223652 6.545384 3.086503 2.176451 2.771708 2.356287 3.021029 1.103764 2.641352 3.814027 2.150492 0.000000 4.278709 4.233021 5.502420 6.198110 5.543330 3.578606 5.987509 7.250388 6.082366 4.852135 4.937414 5.003777 6.169520 6.735533 6.668100 6.788434 5.894999 7.407145 7.462580 3.503064 2.233047 3.414162 2.797433 2.409424 1.103280 3.804578 4.311258 2.206407 1.764243 0.000000 4.262533 4.637785 5.631994 5.880670 5.103897 4.498559 6.297060 6.751317 5.368493 4.870792 4.738127 5.546157 5.886690 6.703745 5.842715 5.541416 4.524372 6.275576 5.926903 3.521024 3.446664 2.225056 4.224504 4.078783 2.206114 2.494759 2.653304 1.103441 2.452212 2.646643 0.000000 2.978928 3.013565 3.961884 4.417075 3.884812 2.865291 4.555639 5.348290 4.430337 4.483632 4.762893 5.066466 5.368714 5.959990 5.388848 5.510055 4.694391 6.392920 5.895004 2.844787 2.833855 2.172352 3.884038 3.068290 2.170622 3.072201 2.492372 1.107212 3.060773 2.481128 1.767244 0.000000 C10H18BN2O(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 0 174.93079999999998 AuxInfo=1/0/N:16,25,28,21,22,10,3,4,13,1,20,2,5,15/E:(2,3)(4,5)(7,8)(12,13)/CRV:7.3,8.3,9.3,10.3,11.4/rA:32nC3NC3C3NHHHHCHHC3HOCHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;s20;s20;s21;s21;s21;s22;s22;s22s25;s25;s25;s28;s28;/rC:.2638,-.9481,-.2173;1.1899,-1.9146,-.3469;.704,-3.1447,.0505;-.5797,-2.9279,.4397;-.8183,-1.5828,.2663;2.1209,-1.713,-.6914;1.298,-4.0523,.022;-1.3308,-3.6148,.8165;-1.686,-1.0612,.4516;-.8359,1.2964,-1.2891;-.8739,2.3716,-1.0247;-.5939,1.2687,-2.3647;-2.1697,.6544,-1.1574;-2.462,-.1431,-1.8492;-2.7296,.4103,.0834;-2.8355,1.5184,.9503;-1.8497,1.9356,1.2055;-3.4529,2.3073,.4895;-3.3265,1.1679,1.8677;.4521,.6543,-.4326;1.9223,.9824,-1.1327;.6734,1.264,1.0964;1.827,1.6701,-1.9891;2.4259,.0923,-1.5632;2.797,1.6027,-.0204;.3953,2.3356,1.0997;.0991,.7877,1.9109;2.1865,1.1513,1.3102;2.7325,2.7032,-.0747;3.8687,1.3539,-.1031;2.5659,1.7298,2.1699;2.4588,.0959,1.505; 0.7552874 0.6707720 0.4423820 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 1 0.7562 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 C N C C N H H H H C H H C H O C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 0.00639 0.00356 -0.00311 0.00407 0.01652 -0.00023 0.00011 -0.00033 0.00015 -0.04249 0.00662 0.00789 0.15081 -0.01270 0.05715 -0.00082 0.00205 0.00245 -0.00041 0.07657 -0.00389 -0.00248 0.00040 0.00070 0.00016 0.00132 0.00031 0.00219 -0.00000 -0.00000 0.00006 0.00005 7.18908 1.14876 -3.49362 4.57033 5.33818 -1.03534 0.47160 -1.47436 0.68313 -47.76312 29.61002 35.28331 169.53932 -56.77684 -34.64312 -0.91810 9.17448 10.96670 -1.84387 109.83353 -4.36857 -2.78561 1.80942 3.11808 0.18368 5.91067 1.38178 2.45817 -0.02148 -0.02001 0.27030 0.20561 2.56524 0.40991 -1.24661 1.63081 1.90480 -0.36943 0.16828 -0.52609 0.24376 -17.04307 10.56559 12.58996 60.49585 -20.25939 -12.36153 -0.32760 3.27368 3.91319 -0.65794 39.19134 -1.55881 -0.99398 0.64564 1.11261 0.06554 2.10907 0.49305 0.87714 -0.00766 -0.00714 0.09645 0.07337 2.39802 0.38318 -1.16535 1.52450 1.78063 -0.34535 0.15731 -0.49179 0.22787 -15.93206 9.87684 11.76924 56.55223 -18.93872 -11.55570 -0.30624 3.06028 3.65810 -0.61505 36.63652 -1.45720 -0.92918 0.60356 1.04008 0.06127 1.97159 0.46091 0.81996 -0.00716 -0.00668 0.09016 0.06858 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 -0.049725 -0.016306 0.007659 -0.006749 0.006178 -0.002620 0.001207 0.002145 -0.007224 0.001938 0.004585 -0.008080 -0.463407 0.063665 -0.280263 0.017690 0.008402 0.007925 0.002239 -0.031137 -0.002038 0.000007 -0.000846 -0.001559 0.001004 0.002218 -0.002594 0.000959 0.001769 0.000352 0.000447 -0.000428 0.042598 0.005674 -0.002361 0.000615 -0.006197 0.002777 -0.000029 -0.001402 -0.002473 0.011915 -0.001688 0.005580 0.003445 -0.042322 -0.008696 -0.007449 -0.004773 -0.002528 0.000537 0.043180 0.002565 0.000480 0.001683 0.003225 0.000948 -0.001891 -0.000623 0.000005 -0.000192 0.000609 -0.000154 0.000847 0.007127 0.010632 -0.005298 0.006134 0.000018 -0.000157 -0.001177 -0.000743 0.009697 -0.013852 -0.002897 0.002500 0.459962 -0.021343 0.288959 -0.010241 -0.003629 -0.005397 -0.002776 -0.012042 -0.000527 -0.000487 -0.000837 -0.001666 -0.001953 -0.000327 0.003217 -0.000964 -0.001577 -0.000961 -0.000293 -0.000419 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 -0.023360 -0.000087 0.003286 -0.002395 0.003845 0.001766 0.001157 -0.000237 0.004571 -0.022581 -0.006173 -0.001562 0.055054 -0.003116 -0.035590 0.005646 0.000998 0.007574 0.006448 -0.012122 -0.003206 -0.003659 -0.002477 -0.001489 -0.002444 -0.002265 -0.000889 -0.001825 -0.001863 -0.001345 -0.001053 -0.001367 0.023858 0.004944 -0.001637 0.002770 0.000255 0.000326 -0.000322 -0.002792 -0.009978 -0.003195 -0.005932 -0.002533 -0.079501 0.001076 0.052610 0.006971 0.004898 -0.002132 0.003830 0.005819 -0.002494 0.002383 -0.001767 -0.000962 0.000216 0.004957 0.002916 0.001618 -0.000040 0.000048 0.001118 0.001090 -0.077112 -0.023880 0.008534 -0.017380 0.003984 0.002452 0.000223 -0.000571 -0.008096 0.015697 0.001807 0.008530 -0.683997 -0.029162 -0.447770 0.003612 0.000639 -0.001038 0.002855 -0.044416 0.004044 -0.003432 0.002038 0.001488 -0.000390 -0.001511 -0.002884 -0.001472 -0.000065 -0.000072 -0.000818 -0.001636 0.7822 -0.2513 -0.5701 0.5893 0.5955 0.546 -0.2022 0.763 -0.6139 -0.0596 -0.0512 0.1108 -7.999 -6.874 14.872 -2.854 -2.453 5.307 -2.668 -2.293 4.961 1 C 13 0.744 -0.4587 -0.4859 0.6638 0.5907 0.4587 0.0766 -0.6638 0.744 -0.0195 -0.013 0.0324 -0.751 -0.5 1.251 -0.268 -0.178 0.447 -0.251 -0.167 0.417 2 N 14 0.1616 -0.6459 0.7461 -0.3393 0.6736 0.6566 0.9267 0.3592 0.1103 -0.013 0.0043 0.0087 -1.75 0.577 1.173 -0.624 0.206 0.418 -0.584 0.193 0.391 3 C 13 0.0033 0.7607 0.649 0.9917 0.0811 -0.1001 0.1288 -0.644 0.7541 -0.0142 -0.0072 0.0214 -1.909 -0.969 2.878 -0.681 -0.346 1.027 -0.637 -0.323 0.96 4 C 13 -0.221 0.8928 -0.3925 -0.3023 0.3199 0.8979 0.9272 0.3171 0.1992 -0.0089 0.0014 0.0075 -0.343 0.052 0.291 -0.122 0.019 0.104 -0.114 0.017 0.097 5 N 14 0.9219 -0.3443 0.1777 -0.3109 -0.3834 0.8697 0.2313 0.857 0.4604 -0.0032 -0.0014 0.0046 -1.716 -0.723 2.439 -0.612 -0.258 0.87 -0.573 -0.241 0.814 6 H 1 0.2825 -0.3871 0.8777 -0.4247 0.7699 0.4763 0.8601 0.5073 -0.0531 -0.0014 -5.0E-4 0.0019 -0.736 -0.282 1.019 -0.263 -0.101 0.363 -0.246 -0.094 0.34 7 H 1 0.4668 0.4195 0.7785 -0.233 0.9076 -0.3494 0.8531 0.0183 -0.5214 -0.0027 -0.0011 0.0038 -1.454 -0.598 2.052 -0.519 -0.213 0.732 -0.485 -0.2 0.685 8 H 1 0.9178 -0.1194 0.3786 -0.055 0.9062 0.4192 -0.3932 -0.4056 0.8252 -0.0119 -0.0065 0.0184 -6.368 -3.466 9.834 -2.272 -1.237 3.509 -2.124 -1.156 3.28 9 H 1 -0.396 -0.5622 0.7261 0.7229 0.2967 0.624 -0.5662 0.772 0.2889 -0.0243 -0.0101 0.0344 -3.256 -1.354 4.61 -1.162 -0.483 1.645 -1.086 -0.452 1.538 10 C 13 0.5899 0.4679 0.6581 0.1068 0.7626 -0.638 0.8004 -0.4466 -0.3999 -0.0069 -0.0041 0.011 -3.697 -2.169 5.866 -1.319 -0.774 2.093 -1.233 -0.723 1.957 11 H 1 0.966 -0.0465 0.2545 -0.2222 -0.6529 0.7241 -0.1325 0.756 0.641 -0.0087 -0.0044 0.0131 -4.627 -2.355 6.982 -1.651 -0.84 2.491 -1.543 -0.785 2.329 12 H 1 0.0916 0.8043 0.5871 0.9935 -0.1139 0.0011 -0.0678 -0.5832 0.8095 -0.4895 -0.4698 0.9594 -65.692 -63.044 128.736 -23.44 -22.496 45.936 -21.912 -21.029 42.942 13 C 13 0.0153 0.8183 0.5745 -0.0413 -0.5736 0.8181 0.999 -0.0362 0.025 -0.0629 -0.001 0.0638 -33.535 -0.508 34.043 -11.966 -0.181 12.147 -11.186 -0.169 11.356 14 H 1 -0.0405 0.8087 0.5868 0.9967 0.0742 -0.0335 0.0706 -0.5835 0.809 -0.3318 -0.2847 0.6165 24.009 20.599 -44.608 8.567 7.35 -15.917 8.009 6.871 -14.88 15 O 17 -0.117 -0.454 0.8833 -0.3024 0.8635 0.4037 0.946 0.2199 0.2383 -0.013 -0.0077 0.0208 -1.747 -1.038 2.786 -0.623 -0.37 0.994 -0.583 -0.346 0.929 16 C 13 -0.2808 -0.3922 0.876 -0.1987 0.9167 0.3467 0.939 0.0767 0.3353 -0.0055 -0.0047 0.0102 -2.926 -2.533 5.46 -1.044 -0.904 1.948 -0.976 -0.845 1.821 17 H 1 -0.473 0.8766 -0.0885 0.0761 0.1407 0.9871 0.8778 0.4602 -0.1333 -0.0065 -0.0057 0.0122 -3.473 -3.046 6.52 -1.239 -1.087 2.326 -1.159 -1.016 2.175 18 H 1 0.7037 -0.5709 -0.423 0.0541 -0.5506 0.833 0.7085 0.609 0.3566 -0.0053 -0.0044 0.0097 -2.825 -2.356 5.181 -1.008 -0.841 1.849 -0.942 -0.786 1.728 19 H 1 0.1952 0.4982 0.8448 0.9718 0.0177 -0.235 -0.132 0.8669 -0.4807 -0.0369 -0.0328 0.0697 -6.316 -5.61 11.926 -2.254 -2.002 4.255 -2.107 -1.871 3.978 20 B 11 0.8609 0.117 0.4952 -0.3089 -0.6531 0.6914 -0.4043 0.7482 0.5261 -0.0039 -0.0032 0.0071 -0.524 -0.434 0.958 -0.187 -0.155 0.342 -0.175 -0.145 0.32 21 C 13 0.4342 0.7617 0.4808 -0.704 -0.0461 0.7087 -0.562 0.6462 -0.5162 -0.0038 -0.0026 0.0064 -0.506 -0.353 0.859 -0.181 -0.126 0.307 -0.169 -0.118 0.287 22 C 13 0.8072 0.1991 0.5557 -0.3268 -0.6333 0.7016 -0.4916 0.7479 0.4461 -0.0027 -0.0019 0.0045 -1.426 -0.989 2.415 -0.509 -0.353 0.862 -0.476 -0.33 0.806 23 H 1 0.6736 -0.0166 0.7389 0.6813 0.4014 -0.6121 -0.2864 0.9158 0.2817 -0.0026 -0.0016 0.0041 -1.375 -0.838 2.213 -0.491 -0.299 0.79 -0.459 -0.28 0.738 24 H 1 0.1028 0.2128 0.9717 0.6992 0.6793 -0.2228 0.7075 -0.7023 0.0789 -0.002 -0.0014 0.0035 -0.27 -0.193 0.464 -0.096 -0.069 0.165 -0.09 -0.064 0.155 25 C 13 -0.6335 -0.1214 0.7642 0.155 0.9477 0.279 0.7581 -0.2952 0.5815 -0.0042 -0.0027 0.0069 -2.239 -1.444 3.683 -0.799 -0.515 1.314 -0.747 -0.482 1.228 26 H 1 0.8959 -0.1324 -0.4241 0.2907 0.8966 0.3341 0.336 -0.4226 0.8417 -0.0038 -0.002 0.0058 -2.05 -1.06 3.11 -0.732 -0.378 1.11 -0.684 -0.353 1.037 27 H 1 -0.1999 0.4424 0.8743 0.6862 0.7002 -0.1974 0.6994 -0.5604 0.4435 -0.0021 -0.0014 0.0034 -0.279 -0.184 0.463 -0.1 -0.066 0.165 -0.093 -0.061 0.154 28 C 13 0.135 0.2235 0.9653 0.4988 0.8264 -0.2612 0.8561 -0.5167 -1.0E-4 -0.0016 -0.0013 0.0029 -0.852 -0.692 1.544 -0.304 -0.247 0.551 -0.284 -0.231 0.515 29 H 1 0.0795 0.1132 0.9904 0.7361 0.6633 -0.135 -0.6722 0.7397 -0.0306 -0.001 -9.0E-4 0.0018 -0.515 -0.463 0.979 -0.184 -0.165 0.349 -0.172 -0.155 0.326 30 H 1 -0.4692 0.2153 0.8565 0.5514 0.8289 0.0937 0.6898 -0.5163 0.5076 -0.0011 -9.0E-4 0.0021 -0.593 -0.505 1.098 -0.212 -0.18 0.392 -0.198 -0.168 0.366 31 H 1 -1.72244757e+00 -3.06163104e-01 1.06368861e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 7 6 6 7 1 1 1 1 6 1 1 6 1 8 6 1 1 1 5 6 6 1 1 6 1 1 6 1 1 1 1 -0.056200557 -0.016238575 -0.001721044 0.013061304 -0.006306228 -0.011126089 -0.001962758 -0.000261476 0.002137477 0.000775385 0.000608454 -0.001200391 -0.013081606 0.017145572 0.005057587 -0.000010953 0.001992335 -0.000092968 -0.000011747 -0.000197710 0.000075923 0.000261501 0.000065098 0.000081693 0.000359062 0.000978375 -0.002628461 -0.002445452 0.055739823 0.002185953 0.015310386 -0.005760310 0.018643697 0.014388852 -0.003930117 0.016226673 0.025704616 -0.063828632 0.014397435 0.005393843 0.000998788 0.002942695 0.005158371 0.000790019 -0.008426762 0.001651579 -0.001708169 0.001388294 0.001808485 -0.000699777 0.000844670 0.000440777 -0.000246283 -0.000310535 0.000209208 0.000052329 -0.000107214 -0.022282522 -0.011158825 -0.016821364 -0.008668219 0.010563874 -0.003834802 0.022366524 0.011985582 -0.009890523 0.000801369 -0.001030267 -0.000789845 -0.000189994 0.004310598 0.000064292 -0.001775956 -0.000088546 -0.000092399 -0.002538913 0.003335533 -0.005347628 0.001088124 0.002450013 -0.000403763 0.000215578 -0.000978085 -0.000599876 0.000278229 -0.000086821 0.000107872 0.000640554 0.000645918 -0.000244551 -0.000375472 0.000533969 -0.000574309 -0.000369600 0.000323544 0.000058263 0.063828632 0.012711277 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7565 0.7556 0.7553 0.7548 0.7545 0.7539 0.7534 0.7537 0.7539 0.7541 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 0.7540 open 1 1 1 -600.822308560027 -600.822310041561 -0.000001481534 -600.822310137989 -0.000000096428 -600.822310143189 -0.000000005200 -600.822310145451 -0.000000002262 -600.822310145653 -0.000000000202 -600.822310145712 -0.000000000059 -600.822310145714 -0.000000000002 -600.822310146 8 0.7540 5.940661267048e+02 -3.262218336840e+03 1.133136184319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676282 LenY= 1572585841 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7540 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 C N C C N H H H H C H H C H O C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00335 -0.00035 -0.00012 0.00013 -0.00225 0.00002 0.00002 -0.00003 0.00070 -0.02886 0.01467 0.00030 0.27004 -0.01070 0.02761 0.02042 0.00106 0.00114 -0.00040 0.04529 0.00402 -0.00293 0.00034 0.00012 0.00202 0.00015 0.00003 0.00273 -0.00002 0.00008 0.00012 0.00003 -3.77135 -0.11421 -0.13567 0.15049 -0.72659 0.08134 0.08379 -0.12402 3.10974 -32.44592 65.55918 1.32566 303.57693 -47.83078 -16.73808 22.95777 4.75166 5.11250 -1.76890 64.96704 4.52158 -3.29414 1.50625 0.55614 2.27458 0.66831 0.12458 3.06630 -0.07832 0.35857 0.53296 0.11382 -1.34571 -0.04075 -0.04841 0.05370 -0.25927 0.02903 0.02990 -0.04426 1.10963 -11.57751 23.39315 0.47303 108.32380 -17.06721 -5.97256 8.19190 1.69551 1.82427 -0.63119 23.18186 1.61341 -1.17543 0.53747 0.19845 0.81163 0.23847 0.04445 1.09413 -0.02795 0.12795 0.19017 0.04061 -1.25799 -0.03810 -0.04526 0.05020 -0.24236 0.02713 0.02795 -0.04137 1.03730 -10.82279 21.86819 0.44219 101.26237 -15.95463 -5.58322 7.65789 1.58498 1.70535 -0.59004 21.67067 1.50824 -1.09881 0.50243 0.18551 0.75872 0.22292 0.04156 1.02281 -0.02613 0.11961 0.17778 0.03796 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 0.003710 -0.000195 0.000098 -0.001670 -0.001333 0.001400 -0.000063 -0.001106 -0.006674 0.054930 0.001866 0.008661 0.086285 -0.030723 0.059132 -0.015049 -0.004922 -0.004532 -0.003481 0.030102 0.008339 0.001853 0.003079 0.002966 0.002501 0.000589 0.000084 0.002021 0.001389 0.001502 0.000625 0.001120 -0.002846 -0.000490 0.001334 0.000728 0.004235 -0.000077 0.000689 0.001809 0.005541 -0.024526 0.007606 -0.009027 0.294258 0.034878 -0.012143 -0.003883 -0.001926 0.001452 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-0.006674 -0.004155 0.032194 -0.003255 0.003076 -0.001981 -0.001081 0.001775 0.002923 0.003088 0.002291 0.000611 0.000351 0.001101 0.001525 -0.000190 0.000735 -0.001151 -0.001576 -0.005439 -0.000109 -0.000301 -0.001319 -0.010057 -0.003513 0.003508 -0.004442 -0.313992 0.048235 -0.176485 0.016976 0.006896 0.008749 0.002451 -0.010718 -0.001052 0.000799 -0.000931 0.000403 0.000783 0.002313 0.000234 0.000249 0.000280 0.000114 0.000318 -0.000331 -0.5977 -0.456 0.6594 -0.0912 0.8559 0.5091 0.7965 -0.2441 0.5531 -0.0076 -0.0025 0.0102 -1.024 -0.342 1.366 -0.365 -0.122 0.487 -0.342 -0.114 0.456 1 C 13 0.6672 0.5947 -0.4485 -0.2718 0.755 0.5968 0.6936 -0.2763 0.6653 -0.0031 8.0E-4 0.0024 -0.12 0.029 0.091 -0.043 0.01 0.032 -0.04 0.01 0.03 2 N 14 0.3032 0.4426 0.8439 0.796 0.3693 -0.4797 -0.5239 0.8171 -0.2403 -0.002 -7.0E-4 0.0027 -0.268 -0.099 0.367 -0.095 -0.035 0.131 -0.089 -0.033 0.122 3 C 13 0.9066 0.2006 -0.3712 0.0879 0.7707 0.6311 0.4127 -0.6048 0.6811 -0.0027 -7.0E-4 0.0035 -0.368 -0.097 0.465 -0.131 -0.035 0.166 -0.123 -0.032 0.155 4 C 13 0.2334 0.5417 0.8075 0.8717 0.2515 -0.4207 -0.431 0.8021 -0.4135 -0.006 -0.0037 0.0097 -0.231 -0.142 0.373 -0.082 -0.051 0.133 -0.077 -0.047 0.125 5 N 14 0.1334 0.2582 0.9568 0.5298 0.7973 -0.289 0.8376 -0.5455 0.0305 -0.0013 -0.0011 0.0025 -0.716 -0.611 1.327 -0.256 -0.218 0.474 -0.239 -0.204 0.443 6 H 1 0.0878 0.2628 0.9608 0.8404 0.4984 -0.2131 -0.5349 0.8262 -0.1771 -7.0E-4 -6.0E-4 0.0013 -0.369 -0.325 0.694 -0.132 -0.116 0.248 -0.123 -0.108 0.232 7 H 1 -0.05 0.3876 0.9205 0.9901 0.1405 -0.0054 -0.1315 0.9111 -0.3908 -0.0013 -0.0012 0.0024 -0.677 -0.623 1.3 -0.242 -0.222 0.464 -0.226 -0.208 0.434 8 H 1 0.7556 0.5358 0.3768 -0.6008 0.3376 0.7246 -0.261 0.7739 -0.577 -0.0106 -0.0046 0.0152 -5.645 -2.467 8.112 -2.014 -0.88 2.895 -1.883 -0.823 2.706 9 H 1 -0.1975 0.1461 0.9694 0.1454 0.9823 -0.1185 0.9695 -0.1175 0.2152 -0.035 -0.0255 0.0605 -4.691 -3.423 8.114 -1.674 -1.222 2.895 -1.565 -1.142 2.707 10 C 13 0.1637 -0.3139 0.9352 0.7633 -0.5603 -0.3216 0.6249 0.7665 0.148 -0.0102 -0.0096 0.0198 -5.437 -5.114 10.551 -1.94 -1.825 3.765 -1.814 -1.706 3.519 11 H 1 0.0725 0.8984 0.4331 0.6074 -0.3842 0.6953 0.7911 0.2126 -0.5736 -0.0108 -0.0075 0.0184 -5.78 -4.025 9.806 -2.063 -1.436 3.499 -1.928 -1.343 3.271 12 H 1 -0.6127 -0.2243 0.7578 0.4831 0.6526 0.5837 -0.6255 0.7237 -0.2916 -0.5194 -0.4944 1.0138 -69.693 -66.347 136.04 -24.868 -23.674 48.542 -23.247 -22.131 45.378 13 C 13 0.6854 0.3192 -0.6545 0.699 -0.5403 0.4685 0.2041 0.7786 0.5934 -0.0653 -0.0062 0.0715 -34.84 -3.302 38.142 -12.432 -1.178 13.61 -11.621 -1.101 12.723 14 H 1 0.7286 0.3014 -0.6151 0.1816 0.7808 0.5978 0.6604 -0.5473 0.5141 -0.2455 -0.2044 0.4499 17.767 14.789 -32.557 6.34 5.277 -11.617 5.927 4.933 -10.86 15 O 17 0.8145 -0.5098 0.2769 0.5801 0.7207 -0.3797 -0.006 0.4699 0.8827 -0.0172 -0.0107 0.028 -2.313 -1.442 3.755 -0.825 -0.514 1.34 -0.771 -0.481 1.252 16 C 13 0.7577 -0.6362 0.1456 0.6095 0.61 -0.5065 0.2334 0.4725 0.8499 -0.0062 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1.38822 1.39782 1.42580 1.45260 1.46159 1.47188 1.47769 1.49522 1.53484 1.54658 1.57579 1.58460 1.60682 1.62232 1.64045 1.66792 1.66915 1.68375 1.69452 1.73499 1.75644 1.77345 1.79136 1.81063 1.81535 1.84642 1.84972 1.85037 1.85737 1.87666 1.88173 1.89865 1.90801 1.91158 1.92264 1.93409 1.94507 1.94808 1.95739 1.96341 1.97258 1.98346 1.99191 1.99776 2.00500 2.01295 2.02507 2.03266 2.04086 2.04492 2.06524 2.07424 2.08916 2.10557 2.11465 2.11913 2.14598 2.15116 2.16949 2.18205 2.20337 2.20868 2.21215 2.24390 2.24554 2.26815 2.30872 2.31296 2.33000 2.34634 2.35740 2.36491 2.40783 2.42537 2.43687 2.44752 2.45954 2.48226 2.50151 2.53121 2.54581 2.55080 2.57784 2.58218 2.60530 2.62915 2.69417 2.69581 2.71778 2.74444 2.74830 2.76670 2.78405 2.79958 2.81926 2.83544 2.84698 2.86902 2.90142 2.91679 2.92666 2.94167 2.96178 2.97041 2.98816 3.00106 3.02420 3.04690 3.05537 3.10693 3.13240 3.14615 3.16454 3.19137 3.20515 3.21540 3.22938 3.24487 3.42709 3.46521 3.61481 3.61982 3.71386 2-A. -1.38906295e-01 -2.00127782e+00 3.95948379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3531 -5.0867 1.0064 5.1973 -86.6153 -74.1098 -89.4305 -6.0035 -5.6020 1.3398 -3.2301 9.2754 -6.0453 -6.0035 -5.6020 1.3398 -11.6984 -55.5603 3.2781 -5.2646 -23.0464 9.8696 -12.5125 -5.5217 8.5852 1.2419 -1814.8552 -1363.5680 -536.6155 -68.2774 -48.7572 -47.9353 -14.3717 -16.9124 8.6820 -500.5077 -384.2049 -359.8283 22.7262 -30.2797 -2.5240 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -600.8223101 0.754019 0. 0.750012 7.488E-9 7.296E-6 8.4137266,-2.6562743,-5.7574522,2.508471,-2.3873167,2.7449433 C01 [X(C10H18B1N2O1)] -1.4897755 -1.3520314 -0.3657364 -0.000012771 -0.000002675 0.000004214 0.000005767 -0.000015621 0.000004877 -0.000002027 -0.000000795 0.000016433 -0.000004817 0.000006057 -0.000022500 0.000008632 0.000008262 0.000003793 0.000000264 0.000001965 -0.000005407 -0.000000590 0.000000804 -0.000001065 0.000000099 -0.000001256 0.000008664 -0.000004521 0.000004079 0.000002611 0.000020501 -0.000009934 0.000008779 0.000000037 -0.000001204 -0.000000283 0.000004872 -0.000006092 0.000001654 -0.000015899 0.000002908 -0.000037381 0.000008359 0.000002273 0.000010976 -0.000010356 0.000008580 0.000016412 0.000006739 -0.000002586 -0.000007077 -0.000003478 0.000003010 -0.000001410 -0.000000381 -0.000002401 -0.000003155 -0.000002490 0.000001863 -0.000003959 -0.000003892 -0.000004703 -0.000005980 0.000001355 -0.000001228 -0.000002800 0.000009799 -0.000001372 0.000006025 -0.000002294 0.000000952 0.000002217 0.000000042 0.000004472 0.000002148 0.000001127 -0.000003231 0.000001916 0.000000910 0.000001466 -0.000000272 -0.000002819 0.000000732 0.000001187 -0.000000721 0.000002687 -0.000005245 0.000000737 0.000000279 -0.000000576 0.000000381 0.000001397 0.000001391 -0.000001348 0.000001398 0.000001334 -0.000001216 -0.000000087 0.000002480 174.93079999999998 AuxInfo=1/0/N:16,25,28,21,22,10,3,4,13,1,20,2,5,15/E:(2,3)(4,5)(7,8)(12,13)/CRV:7.3,8.3,9.3,10.3,11.4/rA:32nC3NC3C3NHHHHCHHC3HOCHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;s20;s20;s21;s21;s21;s22;s22;s22s25;s25;s25;s28;s28;/rC:-.9143,.107,.0082;-2.2474,.2835,-.0109;-2.9133,-.8853,-.3236;-1.9484,-1.8251,-.5024;-.7434,-1.1917,-.2949;-2.6646,1.1866,.1797;-3.9944,-.9502,-.3893;-2.0238,-2.8784,-.753;.2031,-1.5938,-.3395;1.4348,.7087,1.2392;2.3463,1.2838,.9827;1.1691,1.0236,2.2622;1.7146,-.7483,1.3238;1.1801,-1.365,2.0546;1.9642,-1.4987,.189;2.9987,-1.0358,-.6512;2.779,-.0387,-1.0617;3.9521,-.9965,-.0986;3.0918,-1.7528,-1.4776;.2429,1.2374,.1882;-.423,2.6897,.6433;.7469,1.5776,-1.3573;.1052,3.1343,1.5029;-1.4748,2.6155,.9888;-.3334,3.6084,-.5956;1.7719,1.994,-1.3175;.7782,.733,-2.0686;-.2123,2.6831,-1.8106;.584,4.219,-.5333;-1.1706,4.3213,-.6854;.1108,3.2168,-2.7208;-1.2022,2.246,-2.045; Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C10H18BN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.93079999999998 AuxInfo=1/0/N:16,25,28,21,22,10,3,4,13,1,20,2,5,15/E:(2,3)(4,5)(7,8)(12,13)/CRV:7.3,8.3,9.3,10.3,11.4/rA:32nC3NC3C3NHHHHCHHC3HOCHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;s20;s20;s21;s21;s21;s22;s22;s22s25;s25;s25;s28;s28;/rC:-.9143,.107,.0082;-2.2474,.2835,-.0109;-2.9133,-.8853,-.3236;-1.9484,-1.8251,-.5024;-.7434,-1.1917,-.2949;-2.6646,1.1866,.1797;-3.9944,-.9502,-.3893;-2.0238,-2.8784,-.753;.2031,-1.5938,-.3395;1.4348,.7087,1.2392;2.3463,1.2838,.9827;1.1691,1.0236,2.2622;1.7146,-.7483,1.3238;1.1801,-1.365,2.0546;1.9642,-1.4987,.189;2.9987,-1.0358,-.6512;2.779,-.0387,-1.0617;3.9521,-.9965,-.0986;3.0918,-1.7528,-1.4776;.2429,1.2374,.1882;-.423,2.6897,.6433;.7469,1.5776,-1.3573;.1052,3.1343,1.5029;-1.4748,2.6155,.9888;-.3334,3.6084,-.5956;1.7719,1.994,-1.3175;.7782,.733,-2.0686;-.2123,2.6831,-1.8106;.584,4.219,-.5333;-1.1706,4.3213,-.6854;.1108,3.2168,-2.7208;-1.2022,2.246,-2.045; 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_OMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 10 10 10 10 13 13 15 16 16 16 20 20 21 21 21 22 22 22 25 25 25 28 28 2 5 20 3 6 4 7 5 8 9 11 12 13 20 14 15 16 17 18 19 21 22 23 24 25 26 27 28 28 29 30 31 32 1.3448 1.3445 1.6277 1.381 1.0129 1.3588 1.0851 1.3771 1.0853 1.0293 1.1079 1.1028 1.4861 1.6747 1.0955 1.3831 1.4108 1.1005 1.1027 1.098 1.6612 1.6608 1.1025 1.1096 1.545 1.107 1.1047 1.5323 1.532 1.1038 1.1033 1.1034 1.1072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 11 12 12 13 10 10 14 13 15 15 15 17 17 18 1 1 1 10 10 21 20 20 20 23 23 24 20 20 20 26 26 27 21 21 21 28 28 29 22 22 22 25 25 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 13 13 13 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 5 20 20 3 6 6 4 7 7 5 8 8 4 9 9 12 13 20 13 20 20 14 15 15 16 17 18 19 18 19 19 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 28 29 30 29 30 30 25 31 32 31 32 32 104.4549 127.9614 127.2562 111.7228 121.5062 126.7687 105.8262 123.0091 131.1646 106.4673 130.7132 122.8189 111.5287 120.2682 128.201 105.3505 111.545 106.0473 105.81 108.6931 118.6395 119.869 121.2742 109.2692 116.2927 111.9061 110.3187 107.2287 109.1007 109.137 109.0926 110.8626 110.6417 104.7784 112.9161 115.6322 101.3911 111.9678 113.9996 106.0803 103.7838 110.9597 110.1486 108.9431 116.8208 103.4794 106.53 108.5953 112.259 106.3415 109.3794 113.9215 108.2505 112.6866 106.1398 104.5132 114.1863 109.7276 112.6528 109.6084 106.1497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 20 20 2 2 20 20 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 11 11 12 12 20 20 11 11 11 12 12 12 13 13 13 10 14 13 13 13 1 1 1 10 10 10 22 22 22 1 1 1 10 10 10 21 21 21 20 20 20 23 23 23 24 24 24 20 20 20 26 26 26 27 27 27 21 21 21 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 2 2 2 2 5 5 5 5 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 3 6 3 6 4 9 4 9 10 21 22 10 21 22 4 7 4 7 5 8 5 8 1 9 1 9 14 15 14 15 14 15 1 21 22 1 21 22 1 21 22 16 16 17 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 28 29 30 28 29 30 28 29 30 25 31 32 25 31 32 25 31 32 22 31 32 22 31 32 22 31 32 -0.096 -179.5844 173.6528 -5.8356 0.0205 -179.4971 -173.7875 6.695 136.7665 10.6905 -97.8306 -50.8461 -176.9222 74.5568 0.1349 -179.9963 179.5904 -0.5408 -0.1141 179.6084 -179.968 -0.2454 0.0612 179.531 -179.6885 -0.2188 145.5615 -71.8695 31.5076 174.0766 -90.7801 51.7888 156.1612 -79.0398 37.1071 -91.0013 33.7977 149.9445 29.8286 154.6275 -89.2256 54.2707 -159.671 -62.2925 59.3755 178.0616 131.4906 14.051 -107.3313 6.5716 -110.8681 127.7496 -117.7801 124.7803 3.398 -156.8026 -36.099 87.7959 -34.4525 86.2511 -149.8541 88.0429 -151.2534 -27.3586 22.0039 -94.6816 146.7374 143.8287 27.1432 -91.4378 -101.8206 141.4939 22.9129 42.2649 165.796 -75.1927 -73.3841 50.1469 169.1582 169.0954 -67.3735 51.6378 -41.0554 -165.5703 76.4841 76.383 -48.1319 -166.0775 -166.5454 68.9397 -49.0059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00190 0.00343 0.00448 0.00535 0.00837 0.00907 0.01137 0.01247 0.01358 0.01490 0.01533 0.01967 0.02251 0.03174 0.03275 0.03648 0.03767 0.03809 0.03941 0.04011 0.04120 0.04349 0.04464 0.05115 0.05139 0.05490 0.05571 0.05670 0.06173 0.06274 0.06500 0.06704 0.07113 0.08260 0.08404 0.08569 0.08692 0.09280 0.09638 0.09891 0.10519 0.10776 0.11190 0.12404 0.13238 0.13861 0.15874 0.16266 0.17263 0.17626 0.18418 0.18736 0.19153 0.20380 0.21668 0.23153 0.23887 0.25996 0.26472 0.27306 0.27923 0.28912 0.31740 0.32337 0.32461 0.32559 0.33033 0.33109 0.33348 0.33422 0.33566 0.33649 0.33791 0.34015 0.34767 0.35054 0.36208 0.36876 0.38392 0.38534 0.39317 0.39971 0.43019 0.45722 0.46457 0.47633 0.48305 0.60092 0.66126 Angle between quadratic step and forces= 77.32 degrees. 1 2 0.00064356 0.00000038 0.00000036 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.54137 2.54073 3.07597 2.60977 1.91418 2.56770 2.05045 2.60231 2.05097 1.94505 2.09360 2.08402 2.80829 3.16479 2.07012 2.61369 2.66610 2.07956 2.08374 2.07493 3.13916 3.13850 2.08345 2.09682 2.91958 2.09200 2.08752 2.89558 2.89514 2.08581 2.08490 2.08520 2.09233 1.82308 2.23335 2.22104 1.94993 2.12068 2.21253 1.84702 2.14691 2.28925 1.85820 2.28138 2.14359 1.94654 2.09908 2.23753 1.83871 1.94683 1.85087 1.84673 1.89705 2.07065 2.09211 2.11663 1.90711 2.02969 1.95313 1.92543 1.87149 1.90417 1.90480 1.90403 1.93492 1.93106 1.82873 1.97076 2.01816 1.76961 1.95421 1.98967 1.85145 1.81137 1.93661 1.92246 1.90142 2.03891 1.80606 1.85930 1.89535 1.95929 1.85601 1.90903 1.98830 1.88933 1.96675 1.85249 1.82410 1.99293 1.91511 1.96616 1.91303 1.85266 -0.00167 -3.13434 3.03081 -0.10185 0.00036 -3.13281 -3.03316 0.11685 2.38703 0.18658 -1.70747 -0.88743 -3.08787 1.30126 0.00235 -3.14153 3.13444 -0.00944 -0.00199 3.13476 -3.14103 -0.00428 0.00107 3.13341 -3.13616 -0.00382 2.54053 -1.25436 0.54991 3.03821 -1.58441 0.90389 2.72553 -1.37950 0.64764 -1.58827 0.58988 2.61703 0.52061 2.69876 -1.55728 0.94720 -2.78678 -1.08721 1.03630 3.10776 2.29494 0.24524 -1.87328 0.11470 -1.93501 2.22965 -2.05565 2.17783 0.05931 -2.73672 -0.63005 1.53233 -0.60131 1.50537 -2.61545 1.53664 -2.63987 -0.47750 0.38404 -1.65251 2.56105 2.51028 0.47374 -1.59589 -1.77710 2.46953 0.39991 0.73766 2.89369 -1.31236 -1.28079 0.87523 2.95237 2.95127 -1.17589 0.90125 -0.71655 -2.88975 1.33490 1.33313 -0.84006 -2.89860 -2.90677 1.20322 -0.85531 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 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 0.00002 -0.00002 0.00000 -0.00000 -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 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00050 0.00064 0.00068 0.00065 0.00057 0.00061 0.00058 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00030 -0.00029 -0.00033 -0.00032 -0.00031 -0.00035 -0.00030 -0.00029 -0.00033 2.54137 2.54071 3.07602 2.60976 1.91418 2.56770 2.05045 2.60231 2.05097 1.94505 2.09361 2.08402 2.80823 3.16485 2.07011 2.61364 2.66614 2.07955 2.08374 2.07493 3.13920 3.13851 2.08345 2.09682 2.91955 2.09201 2.08751 2.89558 2.89513 2.08582 2.08490 2.08520 2.09233 1.82307 2.23342 2.22097 1.94994 2.12069 2.21251 1.84701 2.14692 2.28926 1.85820 2.28139 2.14358 1.94655 2.09903 2.23757 1.83870 1.94687 1.85079 1.84669 1.89719 2.07062 2.09224 2.11674 1.90728 2.02971 1.95311 1.92541 1.87150 1.90421 1.90477 1.90405 1.93495 1.93107 1.82881 1.97081 2.01798 1.76962 1.95434 1.98968 1.85141 1.81135 1.93665 1.92234 1.90142 2.03889 1.80609 1.85931 1.89530 1.95930 1.85597 1.90904 1.98831 1.88931 1.96678 1.85250 1.82405 1.99294 1.91511 1.96618 1.91301 1.85269 -0.00168 -3.13406 3.03078 -0.10160 0.00041 -3.13288 -3.03309 0.11680 2.38712 0.18658 -1.70752 -0.88737 -3.08791 1.30117 0.00231 -3.14145 3.13410 -0.00966 -0.00191 3.13450 -3.14109 -0.00468 0.00098 3.13346 -3.13594 -0.00347 2.53914 -1.25498 0.54855 3.03761 -1.58591 0.90316 2.72587 -1.37908 0.64798 -1.58792 0.59031 2.61737 0.52099 2.69922 -1.55690 0.94778 -2.78552 -1.08587 1.03766 3.10915 2.29428 0.24450 -1.87385 0.11394 -1.93584 2.22900 -2.05622 2.17719 0.05884 -2.73642 -0.62974 1.53265 -0.60103 1.50566 -2.61513 1.53690 -2.63960 -0.47721 0.38453 -1.65198 2.56155 2.51093 0.47442 -1.59524 -1.77653 2.47014 0.40049 0.73764 2.89366 -1.31233 -1.28082 0.87520 2.95239 2.95125 -1.17592 0.90128 -0.71685 -2.89004 1.33457 1.33282 -0.84037 -2.89895 -2.90706 1.20293 -0.85564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.003130 0.000644 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.292148e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 286 A 286 476 300 53 52 934.2213431461 32 32 32 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 -0.0276274757 0.000000 1.344836 0.000000 2.256243 1.381030 0.000000 2.250088 2.185637 1.358766 0.000000 1.344495 2.125777 2.191670 1.377085 0.000000 2.063591 1.012938 2.146628 3.169948 3.093985 0.000000 3.280644 2.171922 1.085051 2.228106 3.261393 2.580359 0.000000 3.274577 3.255472 2.224413 1.085329 2.166655 4.219576 2.780912 0.000000 2.064492 3.104342 3.195952 2.169993 1.029274 4.027869 4.246848 2.603894 0.000000 2.719533 3.911794 4.887661 4.571586 3.272511 4.260968 5.905968 5.366413 3.051407 0.000000 3.600928 4.805247 5.837425 5.505985 4.160151 5.075780 6.861388 6.279762 3.823976 1.107884 0.000000 3.203319 4.169780 5.195764 5.047430 3.886302 4.365833 6.130907 5.874644 3.814789 1.102817 1.757978 0.000000 3.061675 4.306244 4.914319 4.232297 2.976311 4.922453 5.963960 4.777714 2.401326 1.486083 2.155244 2.077899 0.000000 3.277356 4.327975 4.758340 4.066637 3.041329 4.980712 5.737621 4.520881 2.595928 2.242759 3.086289 2.397555 1.095460 0.000000 3.300990 4.577476 4.942564 3.986599 2.767516 5.351274 6.011679 4.323823 1.841180 2.501098 2.918602 3.360283 1.383106 2.028060 0.000000 4.129460 5.447190 5.922996 5.011879 3.762220 6.140199 6.998552 5.350832 2.867758 3.010415 2.911362 4.009487 2.373222 3.276756 1.410842 0.000000 3.847988 5.145213 5.802138 5.084588 3.784846 5.716249 6.867548 5.588125 3.094464 2.767625 2.473079 3.842972 2.706920 3.745301 2.088051 1.100454 0.000000 4.991114 6.330861 6.870005 5.972067 4.703618 6.973083 7.951982 6.299334 3.803951 3.321793 2.991292 4.171215 2.662939 3.529345 2.070446 1.102665 1.794718 0.000000 4.659960 5.899530 6.176225 5.134192 4.052424 6.672507 7.214102 5.287899 3.108895 4.023100 3.978678 5.038889 3.279232 4.035028 2.028238 1.098008 1.791327 1.792637 0.000000 1.627732 2.674169 3.837913 3.828557 2.665877 2.907904 4.803550 4.792087 2.880296 1.674733 2.248983 2.281406 2.720094 3.336809 3.232508 3.669712 3.102111 4.339492 4.453392 0.000000 2.704700 3.089761 4.462910 4.901345 4.006042 2.738452 5.202954 5.959567 4.439192 2.780425 3.124209 2.816306 4.105194 4.582815 4.842230 5.221373 4.539159 5.768861 6.048734 1.661171 0.000000 2.605187 3.528959 4.531222 4.424247 3.319458 3.762117 5.459623 5.281873 3.374800 2.823033 2.849536 3.685821 3.678911 4.526259 3.651826 3.521149 2.613242 4.299182 4.074795 1.660822 2.570528 0.000000 3.526774 3.994159 5.348301 5.730077 4.760901 3.635358 6.088521 6.765652 5.075318 2.778625 2.952530 2.482635 4.206775 4.658639 5.161983 5.513803 4.877964 5.867456 6.456498 2.311985 1.102514 3.318994 0.000000 2.751036 2.652277 4.005890 4.708140 4.083791 2.027792 4.578411 5.789464 4.722021 3.487681 4.046473 3.338513 4.647530 4.901844 5.421420 6.002743 5.417001 6.609050 6.783644 2.343086 1.109588 3.393682 1.740593 0.000000 3.600340 3.880835 5.188832 5.669251 4.827028 3.449755 5.850405 6.705342 5.236107 3.860240 3.882773 4.135951 5.182677 5.835175 5.654814 5.716177 4.817256 6.310142 6.422792 2.562844 1.544974 2.423139 2.195701 2.190689 0.000000 3.540367 4.559390 5.588357 5.393562 4.185822 4.751416 6.540700 6.202130 4.036064 2.881336 2.474934 3.757525 3.807880 4.796224 3.808528 3.335894 2.282820 3.896351 3.975618 2.275431 3.024273 1.107040 3.468883 4.030659 2.749552 0.000000 2.751258 3.686489 4.392168 4.053513 3.027490 4.136779 5.332077 4.756485 2.955388 3.372380 3.474627 4.358034 3.818316 4.643660 3.388744 3.173033 2.369112 4.116496 3.446889 2.373650 3.553250 1.104666 4.355984 4.238731 3.416632 1.772485 0.000000 3.230702 3.624775 4.715990 5.004942 4.194509 3.494927 5.433773 5.943955 4.541871 3.989040 4.038239 4.609766 5.031150 5.767641 5.120808 5.048238 4.113025 5.814848 5.541184 2.508499 2.462935 1.532272 3.359161 3.071669 1.532044 2.157597 2.202380 0.000000 4.409863 4.876287 6.191061 6.553245 5.576243 4.500779 6.906781 7.564522 5.828469 4.023351 3.744199 4.285735 5.422283 6.183278 5.926018 5.784190 4.819210 6.223652 6.545384 3.086503 2.176451 2.771708 2.356287 3.021029 1.103764 2.641352 3.814027 2.150492 0.000000 4.278709 4.233021 5.502420 6.198110 5.543330 3.578606 5.987509 7.250388 6.082366 4.852135 4.937414 5.003777 6.169520 6.735533 6.668100 6.788434 5.894999 7.407145 7.462580 3.503064 2.233047 3.414162 2.797433 2.409424 1.103280 3.804578 4.311258 2.206407 1.764243 0.000000 4.262533 4.637785 5.631994 5.880670 5.103897 4.498559 6.297060 6.751317 5.368493 4.870792 4.738127 5.546157 5.886690 6.703745 5.842715 5.541416 4.524372 6.275576 5.926903 3.521024 3.446664 2.225056 4.224504 4.078783 2.206114 2.494759 2.653304 1.103441 2.452212 2.646643 0.000000 2.978928 3.013565 3.961884 4.417075 3.884812 2.865291 4.555639 5.348290 4.430337 4.483632 4.762893 5.066466 5.368714 5.959990 5.388848 5.510055 4.694391 6.392920 5.895004 2.844787 2.833855 2.172352 3.884038 3.068290 2.170622 3.072201 2.492372 1.107212 3.060773 2.481128 1.767244 0.000000 C10H18BN2O(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 0 174.93079999999998 AuxInfo=1/0/N:16,25,28,21,22,10,3,4,13,1,20,2,5,15/E:(2,3)(4,5)(7,8)(12,13)/CRV:7.3,8.3,9.3,10.3,11.4/rA:32nC3NC3C3NHHHHCHHC3HOCHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;s20;s20;s21;s21;s21;s22;s22;s22s25;s25;s25;s28;s28;/rC:.2638,-.9481,-.2173;1.1899,-1.9146,-.3469;.704,-3.1447,.0505;-.5797,-2.9279,.4397;-.8183,-1.5828,.2663;2.1209,-1.713,-.6914;1.298,-4.0523,.022;-1.3308,-3.6148,.8165;-1.686,-1.0612,.4516;-.8359,1.2964,-1.2891;-.8739,2.3716,-1.0247;-.5939,1.2687,-2.3647;-2.1697,.6544,-1.1574;-2.462,-.1431,-1.8492;-2.7296,.4103,.0834;-2.8355,1.5184,.9503;-1.8497,1.9356,1.2055;-3.4529,2.3073,.4895;-3.3265,1.1679,1.8677;.4521,.6543,-.4326;1.9223,.9824,-1.1327;.6734,1.264,1.0964;1.827,1.6701,-1.9891;2.4259,.0923,-1.5632;2.797,1.6027,-.0204;.3953,2.3356,1.0997;.0991,.7877,1.9109;2.1865,1.1513,1.3102;2.7325,2.7032,-.0747;3.8687,1.3539,-.1031;2.5659,1.7298,2.1699;2.4588,.0959,1.505; 0.7552874 0.6707720 0.4423820 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= 300 300 300 300 300 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -600.822310145714 -600.822310146 1 0.7540 5.940661262388e+02 -3.262218337297e+03 1.133136185242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572676282 LenY= 1572585841 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7540 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9635 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.48D-14 1.01D-09 XBig12= 1.17D+02 2.95D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.48D-14 1.01D-09 XBig12= 1.41D+01 5.41D-01. 96 vectors produced by pass 2 Test12= 2.48D-14 1.01D-09 XBig12= 2.99D-01 9.03D-02. 96 vectors produced by pass 3 Test12= 2.48D-14 1.01D-09 XBig12= 4.23D-03 9.27D-03. 96 vectors produced by pass 4 Test12= 2.48D-14 1.01D-09 XBig12= 4.33D-05 7.99D-04. 96 vectors produced by pass 5 Test12= 2.48D-14 1.01D-09 XBig12= 3.54D-07 6.98D-05. 96 vectors produced by pass 6 Test12= 2.48D-14 1.01D-09 XBig12= 3.16D-09 4.76D-06. 47 vectors produced by pass 7 Test12= 2.48D-14 1.01D-09 XBig12= 2.61D-11 2.92D-07. 4 vectors produced by pass 8 Test12= 2.48D-14 1.01D-09 XBig12= 2.36D-13 3.26D-08. 3 vectors produced by pass 9 Test12= 2.48D-14 1.01D-09 XBig12= 2.34D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 726 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.44 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -600.8223101 0.754019 0. 0.750012 2.387E-9 7.293E-6 0.2790658 0.2931359 -600.5291742 -600.52823 -600.5846257 8.4137182,-2.656267,-5.7574512,2.5084707,-2.3873135,2.7449422 C01 [X(C10H18B1N2O1)] -1.4897745 -1.352033 -0.365736 0.4557013 0.1236068 -0.0622286 0.1664353 0.3861371 0.015312 -0.0767083 0.0196503 0.0351766 -0.4460539 -0.0804616 -0.0155193 0.1533576 -0.4090989 -0.0594433 0.047057 -0.071275 -0.1785972 -0.0732669 0.0629799 0.0177143 -0.0763591 0.1957569 0.0886062 -0.0124988 0.0661158 -0.0797316 0.256865 -0.0545528 0.0176739 0.0877372 -0.0120819 0.0355733 0.0316821 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AuxInfo=1/0/N:16,25,28,21,22,10,3,4,13,1,20,2,5,15/E:(2,3)(4,5)(7,8)(12,13)/CRV:7.3,8.3,9.3,10.3,11.4/rA:32nC3NC3C3NHHHHCHHC3HOCHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;s20;s20;s21;s21;s21;s22;s22;s22s25;s25;s25;s28;s28;/rC:-.9143,.107,.0082;-2.2474,.2835,-.0109;-2.9133,-.8853,-.3236;-1.9484,-1.8251,-.5024;-.7434,-1.1917,-.2949;-2.6646,1.1866,.1797;-3.9944,-.9502,-.3893;-2.0238,-2.8784,-.753;.2031,-1.5938,-.3395;1.4348,.7087,1.2392;2.3463,1.2838,.9827;1.1691,1.0236,2.2622;1.7146,-.7483,1.3238;1.1801,-1.365,2.0546;1.9642,-1.4987,.189;2.9987,-1.0358,-.6512;2.779,-.0387,-1.0617;3.9521,-.9965,-.0986;3.0918,-1.7528,-1.4776;.2429,1.2374,.1882;-.423,2.6897,.6433;.7469,1.5776,-1.3573;.1052,3.1343,1.5029;-1.4748,2.6155,.9888;-.3334,3.6084,-.5956;1.7719,1.994,-1.3175;.7782,.733,-2.0686;-.2123,2.6831,-1.8106;.584,4.219,-.5333;-1.1706,4.3213,-.6854;.1108,3.2168,-2.7208;-1.2022,2.246,-2.045; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C10H18BN2O)] 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 0 174.93079999999998 AuxInfo=1/0/N:16,25,28,21,22,10,3,4,13,1,20,2,5,15/E:(2,3)(4,5)(7,8)(12,13)/CRV:7.3,8.3,9.3,10.3,11.4/rA:32nC3NC3C3NHHHHCHHC3HOCHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;s20;s20;s21;s21;s21;s22;s22;s22s25;s25;s25;s28;s28;/rC:-.9143,.107,.0082;-2.2474,.2835,-.0109;-2.9133,-.8853,-.3236;-1.9484,-1.8251,-.5024;-.7434,-1.1917,-.2949;-2.6646,1.1866,.1797;-3.9944,-.9502,-.3893;-2.0238,-2.8784,-.753;.2031,-1.5938,-.3395;1.4348,.7087,1.2392;2.3463,1.2838,.9827;1.1691,1.0236,2.2622;1.7146,-.7483,1.3238;1.1801,-1.365,2.0546;1.9642,-1.4987,.189;2.9987,-1.0358,-.6512;2.779,-.0387,-1.0617;3.9521,-.9965,-.0986;3.0918,-1.7528,-1.4776;.2429,1.2374,.1882;-.423,2.6897,.6433;.7469,1.5776,-1.3573;.1052,3.1343,1.5029;-1.4748,2.6155,.9888;-.3334,3.6084,-.5956;1.7719,1.994,-1.3175;.7782,.733,-2.0686;-.2123,2.6831,-1.8106;.584,4.219,-.5333;-1.1706,4.3213,-.6854;.1108,3.2168,-2.7208;-1.2022,2.246,-2.045; chk=81_OMe_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 14 12 12 14 1 1 1 1 12 1 1 12 1 16 12 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_OMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 686 A 686 1020 774 53 52 934.2213431461 32 32 32 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 -0.0276274757 0.000000 1.344836 0.000000 2.256243 1.381030 0.000000 2.250088 2.185637 1.358766 0.000000 1.344495 2.125777 2.191670 1.377085 0.000000 2.063591 1.012938 2.146628 3.169948 3.093985 0.000000 3.280644 2.171922 1.085051 2.228106 3.261393 2.580359 0.000000 3.274577 3.255472 2.224413 1.085329 2.166655 4.219576 2.780912 0.000000 2.064492 3.104342 3.195952 2.169993 1.029274 4.027869 4.246848 2.603894 0.000000 2.719533 3.911794 4.887661 4.571586 3.272511 4.260968 5.905968 5.366413 3.051407 0.000000 3.600928 4.805247 5.837425 5.505985 4.160151 5.075780 6.861388 6.279762 3.823976 1.107884 0.000000 3.203319 4.169780 5.195764 5.047430 3.886302 4.365833 6.130907 5.874644 3.814789 1.102817 1.757978 0.000000 3.061675 4.306244 4.914319 4.232297 2.976311 4.922453 5.963960 4.777714 2.401326 1.486083 2.155244 2.077899 0.000000 3.277356 4.327975 4.758340 4.066637 3.041329 4.980712 5.737621 4.520881 2.595928 2.242759 3.086289 2.397555 1.095460 0.000000 3.300990 4.577476 4.942564 3.986599 2.767516 5.351274 6.011679 4.323823 1.841180 2.501098 2.918602 3.360283 1.383106 2.028060 0.000000 4.129460 5.447190 5.922996 5.011879 3.762220 6.140199 6.998552 5.350832 2.867758 3.010415 2.911362 4.009487 2.373222 3.276756 1.410842 0.000000 3.847988 5.145213 5.802138 5.084588 3.784846 5.716249 6.867548 5.588125 3.094464 2.767625 2.473079 3.842972 2.706920 3.745301 2.088051 1.100454 0.000000 4.991114 6.330861 6.870005 5.972067 4.703618 6.973083 7.951982 6.299334 3.803951 3.321793 2.991292 4.171215 2.662939 3.529345 2.070446 1.102665 1.794718 0.000000 4.659960 5.899530 6.176225 5.134192 4.052424 6.672507 7.214102 5.287899 3.108895 4.023100 3.978678 5.038889 3.279232 4.035028 2.028238 1.098008 1.791327 1.792637 0.000000 1.627732 2.674169 3.837913 3.828557 2.665877 2.907904 4.803550 4.792087 2.880296 1.674733 2.248983 2.281406 2.720094 3.336809 3.232508 3.669712 3.102111 4.339492 4.453392 0.000000 2.704700 3.089761 4.462910 4.901345 4.006042 2.738452 5.202954 5.959567 4.439192 2.780425 3.124209 2.816306 4.105194 4.582815 4.842230 5.221373 4.539159 5.768861 6.048734 1.661171 0.000000 2.605187 3.528959 4.531222 4.424247 3.319458 3.762117 5.459623 5.281873 3.374800 2.823033 2.849536 3.685821 3.678911 4.526259 3.651826 3.521149 2.613242 4.299182 4.074795 1.660822 2.570528 0.000000 3.526774 3.994159 5.348301 5.730077 4.760901 3.635358 6.088521 6.765652 5.075318 2.778625 2.952530 2.482635 4.206775 4.658639 5.161983 5.513803 4.877964 5.867456 6.456498 2.311985 1.102514 3.318994 0.000000 2.751036 2.652277 4.005890 4.708140 4.083791 2.027792 4.578411 5.789464 4.722021 3.487681 4.046473 3.338513 4.647530 4.901844 5.421420 6.002743 5.417001 6.609050 6.783644 2.343086 1.109588 3.393682 1.740593 0.000000 3.600340 3.880835 5.188832 5.669251 4.827028 3.449755 5.850405 6.705342 5.236107 3.860240 3.882773 4.135951 5.182677 5.835175 5.654814 5.716177 4.817256 6.310142 6.422792 2.562844 1.544974 2.423139 2.195701 2.190689 0.000000 3.540367 4.559390 5.588357 5.393562 4.185822 4.751416 6.540700 6.202130 4.036064 2.881336 2.474934 3.757525 3.807880 4.796224 3.808528 3.335894 2.282820 3.896351 3.975618 2.275431 3.024273 1.107040 3.468883 4.030659 2.749552 0.000000 2.751258 3.686489 4.392168 4.053513 3.027490 4.136779 5.332077 4.756485 2.955388 3.372380 3.474627 4.358034 3.818316 4.643660 3.388744 3.173033 2.369112 4.116496 3.446889 2.373650 3.553250 1.104666 4.355984 4.238731 3.416632 1.772485 0.000000 3.230702 3.624775 4.715990 5.004942 4.194509 3.494927 5.433773 5.943955 4.541871 3.989040 4.038239 4.609766 5.031150 5.767641 5.120808 5.048238 4.113025 5.814848 5.541184 2.508499 2.462935 1.532272 3.359161 3.071669 1.532044 2.157597 2.202380 0.000000 4.409863 4.876287 6.191061 6.553245 5.576243 4.500779 6.906781 7.564522 5.828469 4.023351 3.744199 4.285735 5.422283 6.183278 5.926018 5.784190 4.819210 6.223652 6.545384 3.086503 2.176451 2.771708 2.356287 3.021029 1.103764 2.641352 3.814027 2.150492 0.000000 4.278709 4.233021 5.502420 6.198110 5.543330 3.578606 5.987509 7.250388 6.082366 4.852135 4.937414 5.003777 6.169520 6.735533 6.668100 6.788434 5.894999 7.407145 7.462580 3.503064 2.233047 3.414162 2.797433 2.409424 1.103280 3.804578 4.311258 2.206407 1.764243 0.000000 4.262533 4.637785 5.631994 5.880670 5.103897 4.498559 6.297060 6.751317 5.368493 4.870792 4.738127 5.546157 5.886690 6.703745 5.842715 5.541416 4.524372 6.275576 5.926903 3.521024 3.446664 2.225056 4.224504 4.078783 2.206114 2.494759 2.653304 1.103441 2.452212 2.646643 0.000000 2.978928 3.013565 3.961884 4.417075 3.884812 2.865291 4.555639 5.348290 4.430337 4.483632 4.762893 5.066466 5.368714 5.959990 5.388848 5.510055 4.694391 6.392920 5.895004 2.844787 2.833855 2.172352 3.884038 3.068290 2.170622 3.072201 2.492372 1.107212 3.060773 2.481128 1.767244 0.000000 C10H18BN2O(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 0 174.93079999999998 AuxInfo=1/0/N:16,25,28,21,22,10,3,4,13,1,20,2,5,15/E:(2,3)(4,5)(7,8)(12,13)/CRV:7.3,8.3,9.3,10.3,11.4/rA:32nC3NC3C3NHHHHCHHC3HOCHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s16;s16;s16;s1s10;s20;s20;s21;s21;s21;s22;s22;s22s25;s25;s25;s28;s28;/rC:.2638,-.9481,-.2173;1.1899,-1.9146,-.3469;.704,-3.1447,.0505;-.5797,-2.9279,.4397;-.8183,-1.5828,.2663;2.1209,-1.713,-.6914;1.298,-4.0523,.022;-1.3308,-3.6148,.8165;-1.686,-1.0612,.4516;-.8359,1.2964,-1.2891;-.8739,2.3716,-1.0247;-.5939,1.2687,-2.3647;-2.1697,.6544,-1.1574;-2.462,-.1431,-1.8492;-2.7296,.4103,.0834;-2.8355,1.5184,.9503;-1.8497,1.9356,1.2055;-3.4529,2.3073,.4895;-3.3265,1.1679,1.8677;.4521,.6543,-.4326;1.9223,.9824,-1.1327;.6734,1.264,1.0964;1.827,1.6701,-1.9891;2.4259,.0923,-1.5632;2.797,1.6027,-.0204;.3953,2.3356,1.0997;.0991,.7877,1.9109;2.1865,1.1513,1.3102;2.7325,2.7032,-.0747;3.8687,1.3539,-.1031;2.5659,1.7298,2.1699;2.4588,.0959,1.505; 0.7552874 0.6707720 0.4423820 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= 770 770 770 770 770 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -601.162852120329 -601.313806826027 -0.150954705698 -601.470039527612 -0.156232701585 -601.470305083157 -0.000265555545 -601.470346430464 -0.000041347306 -601.470352824481 -0.000006394018 -601.470353341745 -0.000000517263 -601.470353449586 -0.000000107842 -601.470353473572 -0.000000023986 -601.470353476925 -0.000000003353 -601.470353477473 -0.000000000548 -601.470353477555 -0.000000000082 -601.470353477598 -0.000000000043 -601.470353478 13 0.7545 5.980863075091e+02 -3.267441168230e+03 1.133690791573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571649074 LenY= 1571049224 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. 0.7545 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 C N C C N H H H H C H H C H O C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 17 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00328 -0.00038 -0.00005 -0.00005 -0.00174 0.00002 0.00002 -0.00003 0.00067 -0.02254 0.01566 0.00030 0.13926 -0.01041 0.01079 0.01687 0.00092 0.00115 -0.00040 0.03381 0.00335 -0.00212 0.00030 0.00015 0.00170 0.00014 0.00003 0.00240 -0.00002 0.00009 0.00014 0.00002 -3.68858 -0.12374 -0.05697 -0.05555 -0.56271 0.07527 0.08523 -0.14073 3.00187 -25.34190 69.99603 1.35709 156.55316 -46.55166 -6.53914 18.97005 4.13123 5.13413 -1.79868 48.49196 3.76465 -2.38209 1.32777 0.65302 1.91007 0.64808 0.13158 2.69607 -0.07606 0.38884 0.61418 0.09127 -1.31618 -0.04415 -0.02033 -0.01982 -0.20079 0.02686 0.03041 -0.05022 1.07114 -9.04262 24.97633 0.48424 55.86206 -16.61079 -2.33333 6.76899 1.47413 1.83198 -0.64181 17.30314 1.34332 -0.84999 0.47378 0.23301 0.68156 0.23125 0.04695 0.96202 -0.02714 0.13875 0.21915 0.03257 -1.23038 -0.04127 -0.01900 -0.01853 -0.18770 0.02511 0.02843 -0.04694 1.00132 -8.45315 23.34816 0.45268 52.22051 -15.52796 -2.18122 6.32773 1.37803 1.71256 -0.59997 16.17518 1.25575 -0.79458 0.44290 0.21782 0.63713 0.21618 0.04389 0.89931 -0.02537 0.12970 0.20487 0.03044 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 0.003641 -0.000336 0.000094 -0.001757 -0.001299 0.001392 -0.000067 -0.001120 -0.006622 0.058391 0.000701 0.008390 0.095210 -0.028494 0.062712 -0.015008 -0.004860 -0.004558 -0.003495 0.031550 0.008715 0.001740 0.003020 0.002986 0.002520 0.000546 0.000079 0.002117 0.001372 0.001481 0.000623 0.001115 -0.003030 -0.000496 0.001310 0.000625 0.004200 -0.000081 0.000700 0.001807 0.005567 -0.025761 0.008023 -0.008811 0.302094 0.033166 -0.016306 -0.003958 -0.001823 0.001428 -0.004148 -0.022183 -0.004817 -0.001903 -0.001775 -0.001443 -0.001598 -0.001221 -0.002652 -0.001748 -0.000298 -0.000778 -0.000758 -0.001000 -0.000611 0.000833 -0.001404 0.001132 -0.002901 -0.001311 -0.000633 -0.000688 0.001055 -0.032630 -0.008724 0.000421 -0.397304 -0.004672 -0.046407 0.018966 0.006683 0.003130 0.007643 -0.009367 -0.003898 0.000164 -0.001245 -0.001542 -0.000922 0.000675 0.002573 -0.000369 -0.001074 -0.000703 0.000136 -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 -0.003314 -0.001839 -0.001660 -0.001413 -0.004933 -0.001668 -0.000849 -0.000418 -0.006609 -0.010877 0.014527 0.004146 -0.717686 -0.003083 -0.259076 0.003148 0.002295 -0.006096 -0.001342 -0.018265 0.002146 0.000981 0.001539 -0.000890 0.001481 0.001856 0.000074 0.000308 0.001165 0.000230 0.000344 -0.000441 0.008073 0.001876 0.000119 0.001963 0.001489 0.000066 0.000175 0.000184 0.001053 0.020868 0.002327 -0.011725 0.299648 0.038388 0.256775 -0.001255 0.003260 -0.006602 -0.004133 0.033732 -0.003654 0.003017 -0.001993 -0.001079 0.001903 0.002871 0.003018 0.002330 0.000617 0.000358 0.001084 0.001537 0.000393 0.000933 -0.001168 -0.001633 -0.005086 -0.000113 -0.000302 -0.001337 -0.009467 -0.003494 0.003744 -0.004450 -0.327742 0.045756 -0.187941 0.017052 0.006815 0.008649 0.002486 -0.011188 -0.001186 0.000935 -0.000968 0.000429 0.000847 0.002315 0.000253 0.000239 0.000285 0.000136 0.000321 -0.000337 -0.592 -0.4474 0.6703 -0.1391 0.876 0.4619 0.7938 -0.1802 0.5808 -0.008 -0.0023 0.0103 -1.074 -0.308 1.382 -0.383 -0.11 0.493 -0.358 -0.103 0.461 1 C 13 0.6666 0.5984 -0.4444 -0.352 0.7783 0.52 0.657 -0.1902 0.7295 -0.0032 0.001 0.0023 -0.125 0.037 0.088 -0.045 0.013 0.031 -0.042 0.012 0.029 2 N 14 0.3121 0.4524 0.8354 0.7921 0.3615 -0.4917 -0.5245 0.8152 -0.2456 -0.002 -7.0E-4 0.0027 -0.267 -0.099 0.366 -0.095 -0.035 0.131 -0.089 -0.033 0.122 3 C 13 0.9092 0.1969 -0.3669 0.0736 0.7913 0.6069 0.4099 -0.5788 0.705 -0.0029 -8.0E-4 0.0036 -0.383 -0.102 0.485 -0.137 -0.036 0.173 -0.128 -0.034 0.162 4 C 13 0.3433 0.5505 0.761 0.8333 0.1953 -0.5172 -0.4333 0.8117 -0.3917 -0.0059 -0.0034 0.0093 -0.228 -0.13 0.358 -0.081 -0.047 0.128 -0.076 -0.043 0.119 5 N 14 0.1561 0.2926 0.9434 0.5242 0.7849 -0.3302 0.8371 -0.5461 0.0308 -0.0013 -0.0011 0.0025 -0.712 -0.612 1.324 -0.254 -0.218 0.473 -0.238 -0.204 0.442 6 H 1 0.0694 0.2508 0.9655 0.8437 0.5017 -0.191 -0.5324 0.8279 -0.1768 -7.0E-4 -6.0E-4 0.0013 -0.373 -0.327 0.699 -0.133 -0.117 0.25 -0.124 -0.109 0.233 7 H 1 -0.0219 0.3961 0.9179 0.9917 0.1253 -0.0304 -0.127 0.9096 -0.3955 -0.0013 -0.0012 0.0024 -0.677 -0.629 1.306 -0.242 -0.224 0.466 -0.226 -0.21 0.436 8 H 1 0.774 0.5241 0.3554 -0.5727 0.34 0.7459 -0.2701 0.7809 -0.5633 -0.0106 -0.0041 0.0147 -5.663 -2.171 7.834 -2.021 -0.775 2.795 -1.889 -0.724 2.613 9 H 1 -0.2003 0.106 0.974 0.1445 0.9865 -0.0777 0.969 -0.1252 0.213 -0.0373 -0.0271 0.0644 -5.006 -3.634 8.639 -1.786 -1.297 3.083 -1.67 -1.212 2.882 10 C 13 0.7203 -0.619 0.313 -0.3379 0.081 0.9377 0.6058 0.7812 0.1508 -0.0108 -0.0092 0.02 -5.748 -4.93 10.678 -2.051 -1.759 3.81 -1.917 -1.644 3.562 11 H 1 0.0767 0.8943 0.4408 0.6112 -0.3914 0.6879 0.7878 0.2166 -0.5766 -0.0106 -0.0075 0.0181 -5.682 -3.982 9.664 -2.027 -1.421 3.448 -1.895 -1.328 3.223 12 H 1 -0.6103 -0.224 0.7599 0.483 0.6551 0.581 -0.6279 0.7216 -0.2916 -0.5413 -0.5177 1.0591 -72.642 -69.475 142.117 -25.921 -24.79 50.711 -24.231 -23.174 47.405 13 C 13 0.6821 0.3213 -0.6569 0.6992 -0.5496 0.4572 0.2141 0.7711 0.5996 -0.0669 -0.001 0.0679 -35.703 -0.518 36.221 -12.74 -0.185 12.925 -11.909 -0.173 12.082 14 H 1 0.7317 0.3096 -0.6072 0.1696 0.7802 0.6021 0.6602 -0.5435 0.5184 -0.26 -0.2176 0.4776 18.813 15.748 -34.562 6.713 5.619 -12.332 6.275 5.253 -11.528 15 O 17 0.8002 -0.5324 0.2762 0.5997 0.7035 -0.3813 0.0087 0.4708 0.8822 -0.0175 -0.0105 0.0281 -2.353 -1.411 3.764 -0.84 -0.504 1.343 -0.785 -0.471 1.256 16 C 13 0.7712 -0.6222 0.1347 0.591 0.6211 -0.5147 0.2366 0.4765 0.8468 -0.0061 -0.0053 0.0114 -3.277 -2.82 6.098 -1.169 -1.006 2.176 -1.093 -0.941 2.034 17 H 1 0.9089 0.3039 0.2857 -0.0296 0.7302 -0.6826 -0.416 0.6119 0.6727 -0.0087 -0.0064 0.0151 -4.627 -3.42 8.047 -1.651 -1.22 2.871 -1.543 -1.141 2.684 18 H 1 0.7601 0.6385 0.1203 -0.5689 0.7435 -0.3517 -0.314 0.1989 0.9284 -0.0053 -0.0043 0.0096 -2.816 -2.292 5.108 -1.005 -0.818 1.823 -0.939 -0.765 1.704 19 H 1 -0.2421 0.6025 0.7605 0.4864 0.7536 -0.4421 0.8395 -0.2629 0.4755 -0.029 -0.0274 0.0564 -4.96 -4.693 9.652 -1.77 -1.674 3.444 -1.654 -1.565 3.22 20 B 11 0.0398 0.7854 0.6177 0.3036 -0.5985 0.7413 0.952 0.158 -0.2623 -0.0056 -0.0044 0.0101 -0.757 -0.595 1.352 -0.27 -0.212 0.483 -0.253 -0.199 0.451 21 C 13 0.2894 0.7249 -0.625 -0.5674 0.6559 0.498 0.7709 0.2105 0.6011 -0.0023 -0.002 0.0044 -0.311 -0.274 0.585 -0.111 -0.098 0.209 -0.104 -0.091 0.195 22 C 13 -0.0061 0.7996 0.6005 0.4616 -0.5304 0.711 0.887 0.2816 -0.3659 -0.0025 -0.0018 0.0043 -1.341 -0.97 2.311 -0.479 -0.346 0.825 -0.447 -0.323 0.771 23 H 1 0.0767 -0.5686 0.819 0.287 0.7993 0.528 0.9549 -0.1946 -0.2245 -0.0019 -0.0015 0.0034 -1.036 -0.789 1.825 -0.37 -0.282 0.651 -0.345 -0.263 0.609 24 H 1 -0.1002 0.8901 -0.4447 -0.4838 0.3469 0.8035 0.8694 0.2957 0.3959 -0.0022 -0.0017 0.0039 -0.294 -0.228 0.522 -0.105 -0.082 0.186 -0.098 -0.076 0.174 25 C 13 0.0589 0.8058 -0.5892 0.7848 -0.4022 -0.4715 0.6169 0.4346 0.6561 -0.0028 -0.0021 0.0049 -1.482 -1.136 2.618 -0.529 -0.405 0.934 -0.494 -0.379 0.873 26 H 1 0.07 0.9936 -0.0882 0.8287 -0.1072 -0.5493 0.5552 0.0347 0.831 -0.0027 -0.0019 0.0046 -1.424 -1.03 2.454 -0.508 -0.368 0.876 -0.475 -0.344 0.819 27 H 1 0.2997 0.7388 -0.6036 -0.4235 0.67 0.6098 0.8549 0.0729 0.5136 -0.0018 -0.0017 0.0035 -0.244 -0.231 0.475 -0.087 -0.083 0.17 -0.081 -0.077 0.159 28 C 13 -0.2234 -0.0189 0.9745 -0.4376 0.8954 -0.0829 0.871 0.4449 0.2083 -0.0012 -9.0E-4 0.0021 -0.652 -0.477 1.128 -0.233 -0.17 0.403 -0.217 -0.159 0.376 29 H 1 0.0197 0.7768 -0.6294 -0.1915 0.6208 0.7602 0.9813 0.1055 0.161 -9.0E-4 -7.0E-4 0.0016 -0.471 -0.364 0.835 -0.168 -0.13 0.298 -0.157 -0.122 0.278 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