Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 23 23 37 37 205 (5D, 7F) def2SVP 63 63 C1[X(C7H13BN2)] C1[X(C7H13BN2)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 122.8993 0 1 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:-1.4383,0,.0002;.0703,0,.0001;.9339,1.0847,0;2.2535,.678,-.0002;2.2535,-.678,-.0001;.9339,-1.0847,0;.6082,2.0395,0;3.0837,1.3773,-.0003;3.0838,-1.3773,-.0002;.6083,-2.0395,0;-2.198,1.4099,.0001;-1.9418,2.0242,-.8838;-1.9428,2.0236,.8846;-2.198,-1.4099,.0001;-1.9422,-2.024,-.884;-1.9426,-2.0238,.8844;-3.6717,.963,-.0009;-3.645,-.8828,-.0003;-4.1501,-1.2423,-.8724;-4.1503,-1.2417,.872;-4.1655,1.324,-.8789;-4.1669,1.3246,.876;-1.4524,0,1.1801; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=81_H.log chk=81_H.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 11 12 14 12 12 14 1 1 1 1 12 1 1 12 1 1 12 12 1 1 1 1 1 11.0093053 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 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 1 1 0 1 1 0 0 1 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 (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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 14 14 17 17 18 18 2 11 14 23 3 6 4 7 5 8 6 9 10 12 13 17 15 16 18 21 22 19 20 1.5086 1.6016 1.6016 1.18 1.3865 1.3865 1.3809 1.0088 1.3559 1.0855 1.3809 1.0855 1.0088 1.1064 1.1064 1.54 1.1064 1.1064 1.54 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 11 11 14 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 1 1 1 12 12 13 1 1 1 15 15 16 11 11 21 14 14 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 18 18 18 11 14 23 14 23 23 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 12 13 17 13 17 17 15 16 18 16 18 18 21 22 22 19 20 20 118.3172 118.3181 90.6929 123.3647 89.6768 89.6766 128.5252 128.5262 102.9486 111.3938 122.6397 125.9665 107.132 122.7604 130.1076 107.1318 130.1078 122.7603 111.3938 122.6399 125.9663 112.2679 112.2648 101.4464 106.102 112.4682 112.4671 112.267 112.2658 98.3042 106.1019 114.0179 114.0176 110.1379 110.1379 110.1717 109.1939 109.1939 109.1995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 23 23 2 2 2 14 14 14 23 23 23 2 2 2 11 11 11 23 23 23 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 12 12 13 13 1 1 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 3 6 3 6 3 6 12 13 17 12 13 17 12 13 17 15 16 18 15 16 18 15 16 18 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 21 22 21 22 21 22 19 20 19 20 19 20 0.0059 -179.9937 179.9937 -0.0059 -90.0003 90.0001 59.6734 -59.765 179.9556 -120.3137 120.2478 -0.0315 150.2863 30.8478 -89.4315 -59.6981 59.7403 -179.9793 120.2891 -120.2726 0.0078 -150.3109 -30.8725 89.4079 -179.999 0.0012 0.0007 -179.9991 179.9997 -0.0009 0.0 179.9995 -0.0011 179.9995 179.9987 -0.0007 0.001 -179.9997 -179.9996 -0.0004 -0.0007 179.9999 -180.0 0.0006 -119.108 119.1786 1.0326 -120.6808 120.7556 -0.9578 120.3497 -120.3165 1.3846 120.7184 -120.6868 -1.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 215 A 205 A 341 215 507.2203855443 23 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 51 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00140 0.00749 0.01293 0.01527 0.01668 0.01907 0.02180 0.02425 0.03169 0.03589 0.04259 0.04515 0.04770 0.05167 0.05334 0.05699 0.05905 0.06244 0.06565 0.07786 0.08399 0.09641 0.12457 0.13506 0.15929 0.15972 0.15986 0.16011 0.16703 0.17268 0.18476 0.18967 0.20694 0.21956 0.22104 0.22817 0.23970 0.24824 0.25933 0.26100 0.28467 0.32824 0.32948 0.33046 0.33438 0.33935 0.35339 0.35341 0.37087 0.37229 0.37298 0.38833 0.41784 0.43797 0.46176 0.46184 0.48186 0.49031 0.52916 0.77792 1.23573 5.30758 -2.74374261e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.03635 3.12271 3.13154 2.34198 2.54236 2.54219 2.61169 1.91378 2.56435 2.05061 2.61188 2.05059 1.91404 2.09350 2.08521 2.90302 2.09748 2.08277 2.91044 2.09135 2.08603 2.08563 2.08720 1.95169 1.94650 1.79211 1.80947 1.97938 1.99006 2.23349 2.23130 1.81645 1.95306 2.11915 2.21096 1.85119 2.14731 2.28467 1.85073 2.28483 2.14761 1.95331 2.11931 2.21053 2.04633 1.91702 1.80742 1.84092 1.94497 1.90566 1.96283 2.00571 1.81118 1.85009 1.88592 1.94700 1.91640 1.99071 1.85969 1.98632 1.90921 1.86053 0.65277 -2.56650 2.66995 -0.54932 -1.47520 1.58872 -0.33563 -2.43564 1.81403 -2.43490 1.74827 -0.28524 1.68082 -0.41920 -2.45271 -0.23575 1.88307 -2.26957 1.86704 -2.29732 -0.16677 -2.25564 -0.13681 1.99373 3.07117 -0.07536 -0.00721 3.12945 -3.07116 0.07926 0.00732 -3.12544 0.00450 3.14021 -3.13184 0.00386 0.00017 3.13546 -3.13490 0.00040 -0.00479 3.12740 -3.14071 -0.00851 -1.39379 2.80379 0.82129 -1.26431 2.84789 0.76229 2.73726 -1.46724 0.65017 2.72886 -1.37681 0.70187 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 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 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 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00011 0.00013 0.00011 0.00012 0.00013 0.00011 0.00012 0.00014 0.00012 -0.00012 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00011 -0.00010 -0.00010 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00000 -0.00003 -0.00009 -0.00009 -0.00010 -0.00010 -0.00012 -0.00012 0.00005 0.00004 0.00006 0.00005 0.00006 0.00005 0.00006 -0.00002 0.00004 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00000 -0.00005 -0.00004 0.00007 0.00004 0.00001 0.00004 0.00001 -0.00003 0.00005 0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00004 0.00006 0.00004 0.00006 0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00005 0.00003 0.00002 0.00001 -0.00007 -0.00006 -0.00005 -0.00004 0.00008 0.00010 0.00002 0.00003 0.00006 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00003 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 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00005 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00003 -0.00004 0.00000 -0.00000 -0.00005 -0.00006 0.00018 0.00017 0.00012 0.00015 0.00014 0.00009 0.00018 0.00016 0.00011 -0.00016 -0.00015 -0.00015 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00006 0.00003 0.00005 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00000 0.00002 -0.00004 -0.00006 -0.00005 -0.00007 -0.00001 0.00001 -0.00009 -0.00007 -0.00006 -0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 3.03639 3.12269 3.13157 2.34199 2.54236 2.54220 2.61169 1.91378 2.56435 2.05061 2.61188 2.05059 1.91404 2.09350 2.08521 2.90302 2.09748 2.08277 2.91043 2.09135 2.08605 2.08564 2.08721 1.95172 1.94651 1.79208 1.80948 1.97940 1.99003 2.23354 2.23126 1.81645 1.95306 2.11916 2.21095 1.85119 2.14731 2.28467 1.85073 2.28483 2.14761 1.95331 2.11930 2.21053 2.04628 1.91705 1.80740 1.84094 1.94495 1.90570 1.96283 2.00571 1.81117 1.85010 1.88591 1.94701 1.91641 1.99072 1.85967 1.98633 1.90920 1.86053 0.65273 -2.56654 2.66996 -0.54932 -1.47525 1.58866 -0.33545 -2.43547 1.81415 -2.43475 1.74841 -0.28516 1.68099 -0.41904 -2.45260 -0.23591 1.88292 -2.26971 1.86693 -2.29742 -0.16687 -2.25574 -0.13691 1.99364 3.07115 -0.07539 -0.00722 3.12943 -3.07113 0.07932 0.00735 -3.12539 0.00449 3.14022 -3.13183 0.00389 0.00020 3.13551 -3.13489 0.00042 -0.00483 3.12734 -3.14076 -0.00859 -1.39381 2.80380 0.82120 -1.26438 2.84783 0.76225 2.73731 -1.46719 0.65023 2.72891 -1.37677 0.70191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000351 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.335199e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 14 14 17 17 18 18 2 11 14 23 3 6 4 7 5 8 6 9 10 12 13 17 15 16 18 21 22 19 20 1.6068 1.6525 1.6571 1.2393 1.3454 1.3453 1.382 1.0127 1.357 1.0851 1.3821 1.0851 1.0129 1.1078 1.1034 1.5362 1.1099 1.1022 1.5401 1.1067 1.1039 1.1037 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 14 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 1 1 1 12 12 13 1 1 1 15 15 16 11 11 21 14 14 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 18 18 18 11 14 23 14 23 23 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 12 13 17 13 17 17 15 16 18 16 18 18 21 22 22 19 20 20 111.8235 111.5264 102.6803 103.6749 113.4103 114.0222 127.9698 127.8443 104.0751 111.9023 121.4186 126.6784 106.0652 123.0316 130.9021 106.0391 130.911 123.0489 111.9165 121.4274 126.6538 117.2459 109.837 103.5574 105.4771 111.4385 109.1865 112.4618 114.9185 103.7732 106.0026 108.0553 111.5547 109.8015 114.0595 106.5526 113.8076 109.3897 106.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 14 23 23 2 2 2 14 14 14 23 23 23 2 2 2 11 11 11 23 23 23 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 12 12 13 13 1 1 15 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 3 6 3 6 3 6 12 13 17 12 13 17 12 13 17 15 16 18 15 16 18 15 16 18 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 21 22 21 22 21 22 19 20 19 20 19 37.4008 -147.0498 152.977 -31.4735 -84.5226 91.0268 -19.2301 -139.5519 103.9364 -139.5097 100.1685 -16.3432 96.3037 -24.0182 -140.5299 -13.5076 107.8921 -130.0365 106.9735 -131.6268 -9.5555 -129.2385 -7.8389 114.2325 175.9649 -4.3175 -0.413 179.3045 -175.9647 4.5414 0.4194 -179.0745 0.2581 179.9208 -179.4413 0.2214 0.0096 179.6489 -179.6163 0.023 -0.2747 179.187 -179.9495 -0.4877 -79.8586 160.6454 47.0563 -72.4398 163.1723 43.6762 156.8335 -84.0665 37.252 156.352 -78.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0149824280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:-1.4383,0,.0002;.0703,0,0;.9339,1.0847,0;2.2535,.678,-.0002;2.2535,-.678,-.0001;.9339,-1.0847,0;.6082,2.0395,0;3.0837,1.3773,-.0002;3.0838,-1.3773,-.0002;.6083,-2.0395,0;-2.198,1.4099,.0001;-1.9418,2.0241,-.8838;-1.9429,2.0236,.8846;-2.198,-1.4099,.0001;-1.9422,-2.024,-.884;-1.9426,-2.0238,.8844;-3.6717,.963,-.0009;-3.645,-.8828,-.0003;-4.1501,-1.2423,-.8724;-4.1503,-1.2417,.8719;-4.1655,1.324,-.8789;-4.1669,1.3246,.876;-1.4524,0,1.1801; 0.000000 1.508566 0.000000 2.608423 1.386530 0.000000 3.753512 2.286056 1.380863 0.000000 3.753518 2.286057 2.201901 1.355915 0.000000 2.608433 1.386529 2.169444 2.201900 1.380865 0.000000 2.889228 2.109227 1.008763 2.135555 3.176680 3.141120 0.000000 4.727090 3.313260 2.169633 1.085498 2.216576 3.268502 2.562528 0.000000 4.727097 3.313260 3.268503 2.216578 1.085498 2.169634 4.219255 2.754529 0.000000 2.889248 2.109228 3.141121 3.176679 2.135555 1.008763 4.078942 4.219253 2.562526 0.000000 1.601577 2.670762 3.148728 4.511262 4.916810 4.004007 2.875967 5.281809 5.972016 4.446724 0.000000 2.265432 2.987800 3.151712 4.493732 5.067830 4.326196 2.698895 5.143446 6.132407 4.878224 1.106420 0.000000 2.265392 2.988381 3.152777 4.494795 5.068626 4.326708 2.700170 5.144646 6.133170 4.878491 1.106419 1.768436 0.000000 1.601575 2.670774 4.004011 4.916828 4.511299 3.148767 4.446711 5.972031 5.281854 2.876025 2.819836 3.555243 3.554826 0.000000 2.265419 2.987970 4.326333 5.068063 4.494075 3.152061 4.878271 6.132624 5.143842 2.699341 3.555090 4.048123 4.417150 1.106419 0.000000 2.265402 2.988241 4.326598 5.068454 4.494551 3.152520 4.878437 6.133011 5.144368 2.699852 3.554980 4.417322 4.047459 1.106418 1.768434 0.000000 2.432197 3.863925 4.607220 5.932059 6.148244 5.040331 4.413238 6.768121 7.149324 5.228093 1.540000 2.213169 2.213154 2.793291 3.562739 3.562973 0.000000 2.376781 3.818752 4.983753 6.101521 5.902078 4.583376 5.160427 7.098170 6.746890 4.407732 2.711214 3.483131 3.482533 1.540000 2.232219 2.232215 1.846038 0.000000 3.107824 4.485088 5.658881 6.741965 6.487327 5.160720 5.845729 7.742787 7.287473 4.902916 3.406770 3.942867 4.315692 2.144756 2.342244 2.927522 2.418998 1.070000 0.000000 3.107566 4.485038 5.658788 6.742003 6.487485 5.160865 5.845517 7.742811 7.287715 4.903154 3.406283 4.315775 3.941485 2.144756 2.927691 2.342233 2.418998 1.070000 1.744368 0.000000 3.156497 4.524104 5.180132 6.511017 6.781140 5.707756 4.906435 7.302494 7.785917 5.905440 2.156643 2.331361 2.922256 3.481057 4.018961 4.388425 1.070000 2.431633 2.566294 3.106126 0.000000 3.157034 4.524983 5.181032 6.512081 6.782273 5.708792 4.907168 7.303563 7.787118 5.906448 2.156643 2.921874 2.331331 3.481523 4.388577 4.019858 1.070000 2.431633 3.105764 2.566284 1.754823 0.000000 1.180000 1.926453 2.874714 3.947996 3.947996 2.874721 3.130244 4.885378 4.885379 3.130262 1.983968 2.931951 2.103074 1.983964 2.932028 2.103212 2.692072 2.641975 3.610163 2.985843 3.654159 3.035647 0.000000 C7H13BN2 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 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:.6895,.0141,-.0172;-.819,.0023,-.0139;-1.6741,-1.0891,-.0118;-2.9969,-.6926,-.009;-3.0074,.6632,-.0093;-1.6911,1.0803,-.0123;-1.341,-2.0413,-.0122;-3.8216,-1.3984,-.0071;-3.8431,1.3561,-.0077;-1.3729,2.0376,-.0132;1.4602,-1.3899,-.0187;1.2068,-2.0063,-.9018;1.2119,-2.0053,.8666;1.4382,1.4299,-.0194;1.1756,2.0417,-.903;1.18,2.042,.8654;2.9304,-.9315,-.0231;2.8893,.9141,-.0229;3.3896,1.2772,-.8962;3.3938,1.2771,.8481;3.425,-1.2888,-.902;3.4303,-1.2889,.8528;.7063,.0145,1.1627; 3.2577880 0.7702700 0.6349162 -14.51230 -14.51213 -10.37078 -10.35240 -10.35174 -10.26796 -10.26689 -10.23982 -10.23888 -6.74696 -1.13628 -1.00688 -0.87273 -0.83164 -0.77100 -0.76311 -0.72155 -0.70071 -0.65186 -0.62268 -0.59266 -0.56276 -0.54775 -0.54612 -0.54009 -0.51418 -0.49675 -0.47341 -0.42591 -0.41601 -0.40607 -0.37721 -0.37512 -0.35343 -0.34517 -0.32190 -0.25416 0.08370 0.09173 0.11753 0.14846 0.15160 0.17389 0.18049 0.19022 0.19734 0.21125 0.22054 0.22684 0.25187 0.25730 0.26772 0.27415 0.28975 0.29689 0.31997 0.32571 0.35507 0.36685 0.39701 0.41107 0.43203 0.44117 0.44339 0.47294 0.51123 0.53840 0.54054 0.54673 0.55983 0.57136 0.59172 0.59799 0.61533 0.62612 0.63024 0.65181 0.66792 0.68659 0.70817 0.71771 0.72569 0.74107 0.75017 0.75575 0.78172 0.78452 0.79134 0.79330 0.80664 0.80934 0.81263 0.82772 0.83123 0.83625 0.83790 0.83919 0.84475 0.89655 0.90559 0.91311 0.92651 0.93059 0.94763 0.98905 1.03760 1.05514 1.07711 1.09410 1.14134 1.15793 1.19976 1.23530 1.26687 1.28171 1.29020 1.33385 1.35816 1.37445 1.37454 1.38861 1.42623 1.46772 1.49104 1.50587 1.53738 1.54050 1.55790 1.63694 1.67724 1.70313 1.73397 1.75447 1.76586 1.80123 1.80191 1.80990 1.86213 1.87490 1.89663 1.90055 1.90981 1.91075 1.92673 1.93851 1.94933 1.95971 1.98682 1.98911 2.00723 2.01529 2.03351 2.05908 2.07241 2.09066 2.09712 2.10791 2.14737 2.15203 2.18634 2.21233 2.21886 2.22564 2.25478 2.26908 2.29392 2.33301 2.34586 2.35580 2.40102 2.41127 2.43290 2.46287 2.47927 2.48872 2.56282 2.57647 2.58093 2.59943 2.64373 2.71128 2.72502 2.75978 2.77925 2.79783 2.80338 2.81807 2.83114 2.83530 2.88481 2.89862 2.94234 2.95662 2.96041 3.04005 3.07031 3.07483 3.07867 3.14414 3.18210 3.19874 3.20682 3.43371 3.60279 3.70108 1-A. -5.6625 -0.0530 -0.1129 5.6639 -56.8810 -54.6293 -64.8913 -0.2312 0.1247 -0.0044 1.9195 4.1712 -6.0908 -0.2312 0.1247 -0.0044 -67.3731 -0.3946 -1.1846 -30.1544 -0.6481 0.1200 2.4252 -0.0507 1.2182 0.0025 -1780.9229 -465.6248 -106.1314 -2.8434 0.5274 -0.7221 0.0411 -0.3438 -0.0156 -357.2670 -342.8390 -100.8240 -0.0286 1.9664 -0.3694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:-1.3807,-.0381,.9385;.0888,.0014,.2899;.8826,1.0714,.103;2.118,.7145,-.4034;2.091,-.635,-.5433;.84,-1.0382,-.1158;.565,2.0085,.3187;2.898,1.4362,-.6234;2.8427,-1.3266,-.9095;.4833,-1.986,-.099;-2.2757,1.2843,.5132;-1.7252,2.1715,.1427;-2.8556,1.6393,1.3822;-2.2667,-1.3134,.3599;-1.8055,-1.7783,-.5362;-2.4257,-2.1328,1.0796;-3.2416,.7388,-.5495;-3.5989,-.67,-.0683;-4.1513,-1.2518,-.8262;-4.2636,-.584,.8096;-2.7229,.6634,-1.5242;-4.1318,1.3702,-.715;-1.1405,-.1003,2.1528; 0.000000 1.606769 0.000000 2.655489 1.345358 0.000000 3.822113 2.259912 1.382045 0.000000 3.821663 2.260116 2.188486 1.356997 0.000000 2.654006 1.345272 2.121330 2.188192 1.382147 0.000000 2.891069 2.063032 1.012730 2.146566 3.171695 3.089806 0.000000 4.787544 3.283992 2.173146 1.085138 2.224252 3.258161 2.580330 0.000000 4.786723 3.284220 3.258426 2.224317 1.085124 2.173401 4.221299 2.778144 0.000000 2.888850 2.063153 3.089966 3.171470 2.146551 1.012865 4.017121 4.221084 2.580417 0.000000 1.652466 2.699340 3.191914 4.524322 4.885472 3.936693 2.937931 5.299207 5.919333 4.322250 0.000000 2.373633 2.832228 2.830627 4.146250 4.786465 4.116975 2.302684 4.743554 5.848868 4.713890 1.107835 0.000000 2.277229 3.541937 3.991618 5.364750 5.774850 4.803234 3.601032 6.096504 6.820484 5.146379 1.103448 1.759920 0.000000 1.657137 2.698483 3.958693 4.890950 4.501803 3.155016 4.365184 5.933081 5.264771 2.868056 2.602213 3.533351 3.179646 0.000000 2.320249 2.727234 3.969254 4.650385 4.060813 2.779070 4.548585 5.697657 4.684955 2.339407 3.271374 4.008514 4.057485 1.109939 0.000000 2.345187 3.391338 4.708045 5.563518 5.027785 3.645891 5.164654 6.631768 5.688833 3.142136 3.467037 4.460451 3.808609 1.102156 1.766694 0.000000 2.506143 3.512799 4.188726 5.361691 5.506736 4.472767 4.105590 6.179493 6.435351 4.637079 1.536211 2.198026 2.166040 2.447215 2.897995 3.400892 0.000000 2.516621 3.765365 4.810986 5.891756 5.709839 4.454450 4.966064 6.852278 6.529375 4.289206 2.430717 3.410175 2.826578 1.540137 2.159543 2.198644 1.530986 0.000000 3.501940 4.560075 5.621448 6.584071 6.279113 5.046162 5.846657 7.547098 6.994863 4.748418 3.426927 4.306238 3.861968 2.227646 2.421607 2.717749 2.206024 1.103668 0.000000 2.936910 4.422172 5.451850 6.624395 6.497217 5.206679 5.502433 7.577775 7.348841 5.032271 2.744148 3.805382 2.693258 2.172886 3.046240 2.418534 2.154443 1.104500 1.770464 0.000000 2.891159 3.410989 3.976687 4.969285 5.081534 4.192103 4.001978 5.744815 5.942522 4.396660 2.176371 2.459382 3.068820 2.768728 2.789240 3.832411 1.106693 2.159871 2.489071 3.062133 0.000000 3.505157 4.549397 5.089509 6.291903 6.540192 5.556885 4.851397 7.030715 7.480250 5.739605 2.227376 2.677654 2.469793 3.440282 3.918773 4.289833 1.103882 2.205563 2.624386 2.482112 1.771840 0.000000 1.239321 2.234244 3.109230 4.220911 4.242358 3.154201 3.274021 5.135921 5.171808 3.356076 2.427736 3.089149 2.561490 2.440108 3.238580 2.633380 3.524333 3.361751 4.389212 3.433855 4.075225 4.397087 0.000000 C7H13BN2 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 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:.6882,.0136,.8554;-.823,.0132,.3096;-1.6435,-1.0403,.1453;-2.9056,-.6521,-.2627;-2.8686,.7007,-.3621;-1.5852,1.0745,-.0104;-1.3254,-1.9877,.3092;-3.7093,-1.3566,-.4503;-3.6335,1.413,-.6536;-1.2143,2.0168,.011;1.5321,-1.3056,.328;.9445,-2.1735,-.0306;2.1655,-1.6954,1.1432;1.5507,1.2955,.2565;1.0355,1.7946,-.5905;1.771,2.0895,.9885;2.4302,-.7384,-.7818;2.8405,.6497,-.2831;3.3477,1.2485,-1.0592;3.5629,.5274,.5434;1.8466,-.6255,-1.7153;3.2975,-1.3752,-1.0284;.5334,.0398,2.0848; 3.1306898 0.8083075 0.7061624 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= 215 215 215 215 215 MxSgAt= 23 MxSgA2= 23. 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= 215 215 215 215 215 MxSgAt= 23 MxSgA2= 23. 1 -2.22780482e+00 -2.08402713e-02 -4.43989964e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 6 7 6 6 7 1 1 1 1 6 1 1 6 1 1 6 6 1 1 1 1 1 0.015615521 0.000605834 0.038194459 0.053723155 0.000627144 -0.014901898 -0.014376556 -0.024364909 -0.000623532 0.003309963 -0.002171196 0.001664683 0.003310797 0.002225988 0.001706433 -0.014658869 0.024348176 -0.000577320 -0.002374804 0.001037925 -0.001135107 -0.000153836 0.000036621 0.000216441 -0.000173039 -0.000040236 0.000224102 -0.002333779 -0.001021179 -0.001152578 -0.008802208 0.001115148 -0.027124262 -0.006200718 0.003832954 -0.002329855 -0.001413195 -0.002203680 -0.002697843 -0.006883882 0.009166043 -0.026915401 -0.008717067 -0.002846457 -0.002773950 -0.003621466 0.002991092 -0.002235490 0.029251570 -0.067673543 0.001641672 0.012486561 0.055218807 0.001639434 -0.015325145 -0.001492401 -0.016215742 -0.015956066 -0.001763321 0.016147172 -0.014576471 0.001091441 -0.016011604 -0.015114699 0.001371672 0.015949079 0.012984233 -0.000091924 0.037311107 0.067673543 0.017243033 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) Closed 1 1 1 -408.516110872007 -408.516111291048 -0.000000419041 -408.516111318274 -0.000000027226 -408.516111319033 -0.000000000759 -408.516111319331 -0.000000000298 -408.516111319345 -0.000000000014 -408.516111319349 -0.000000000004 -408.516111319 7 4.037102927018e+02 -1.973890294010e+03 6.473683215791e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572765968 LenY= 1572719302 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. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT14166.900S 2024-09-21T23:08:39.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B C N C C N H H H H C H H C H H C C H H H H H -0.384512 0.407940 -0.190738 0.038446 0.038349 -0.191265 0.171708 0.056082 0.056113 0.171596 -0.086560 -0.009483 0.012158 -0.087409 -0.007288 0.013997 -0.036498 -0.041866 0.016861 0.014731 0.018194 0.016248 0.003198 -0.00000 -14.53048 -14.53032 -10.37496 -10.36841 -10.36775 -10.25332 -10.25211 -10.23098 -10.23066 -6.76172 -1.16552 -1.02592 -0.89074 -0.85444 -0.77729 -0.75043 -0.73739 -0.70120 -0.66447 -0.60762 -0.60582 -0.57538 -0.56476 -0.55662 -0.54180 -0.50873 -0.50187 -0.45306 -0.43126 -0.42355 -0.37894 -0.37466 -0.36628 -0.35983 -0.34856 -0.31582 -0.30626 0.07515 0.07526 0.11093 0.14307 0.15495 0.17075 0.17447 0.19296 0.21936 0.23417 0.23673 0.24297 0.24597 0.26187 0.26503 0.26986 0.28770 0.29303 0.30402 0.32393 0.35665 0.36948 0.38853 0.40279 0.41389 0.42117 0.42773 0.44336 0.50236 0.51736 0.53502 0.53740 0.54169 0.55071 0.55821 0.57182 0.60612 0.61607 0.62077 0.64435 0.68861 0.69872 0.70708 0.71297 0.72386 0.73883 0.75447 0.76303 0.76864 0.77836 0.78011 0.79195 0.80140 0.80524 0.81406 0.82076 0.82554 0.83301 0.84093 0.84589 0.86706 0.88046 0.88711 0.89706 0.91984 0.93586 0.98049 1.02315 1.02826 1.05441 1.07944 1.10856 1.12650 1.20085 1.21177 1.22233 1.22519 1.26816 1.28870 1.35653 1.36016 1.38489 1.39136 1.40269 1.44242 1.46717 1.48597 1.51995 1.52692 1.54395 1.61324 1.63628 1.65636 1.66772 1.68691 1.75954 1.77809 1.78308 1.81319 1.84107 1.86467 1.87447 1.87612 1.88335 1.91366 1.91849 1.93255 1.93766 1.96245 1.97267 1.98375 1.99084 1.99819 2.00449 2.01059 2.01720 2.03495 2.06539 2.07826 2.08292 2.09375 2.10638 2.12021 2.12871 2.18288 2.19933 2.21330 2.23690 2.25785 2.30646 2.32820 2.33255 2.35423 2.41547 2.43473 2.44591 2.48240 2.52204 2.55149 2.55816 2.56645 2.58897 2.64828 2.68042 2.69547 2.73712 2.74065 2.77497 2.78193 2.80459 2.83347 2.84912 2.87213 2.89965 2.93005 2.96825 2.97160 3.03204 3.04074 3.11072 3.12037 3.16021 3.18436 3.19681 3.21188 3.39485 3.60273 3.69662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B C N C C N H H H H C H H C H H C C H H H H H -0.144852 0.247057 -0.138653 0.041356 0.040411 -0.136686 0.178170 0.065242 0.065306 0.179578 -0.105401 -0.042554 0.018469 -0.101047 -0.034158 0.009127 -0.027476 -0.039752 0.002816 0.014259 -0.001765 0.003736 -0.093184 -0.00000 -2.67840275e+00 1.24215139e-02 -7.05754246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8078 0.0316 -1.7938 7.0403 -55.3602 -54.6887 -68.1513 0.1600 1.4829 -1.1164 4.0398 4.7113 -8.7512 0.1600 1.4829 -1.1164 -65.0866 1.0662 -11.2445 -31.1523 -2.0052 -7.4817 -5.0752 0.5032 -1.6554 1.5253 -1600.3880 -398.8579 -220.6728 -1.6061 45.5542 1.1506 -4.6314 -6.6570 -2.4761 -321.8255 -330.3131 -107.6876 -6.2386 3.5775 0.8535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -408.5161113 3.512E-9 3.314E-6 2.8002986,3.4459721,-6.2462707,0.2239213,-1.7553187,1.1100392 C01 [X(C7H13B1N2)] 2.6227951 0.0487205 -0.8891887 -0.000006823 0.000007117 -0.000004647 0.000009903 0.000009186 0.000002566 -0.000000161 -0.000003030 0.000001889 -0.000000342 -0.000000965 -0.000002149 0.000000898 -0.000000350 0.000002639 -0.000000469 -0.000003569 -0.000001822 0.000001364 -0.000000376 0.000000471 0.000000471 -0.000000783 0.000001752 0.000000549 -0.000000923 0.000002289 -0.000002674 0.000000172 -0.000003057 -0.000003016 0.000001330 0.000009552 0.000001683 -0.000002754 -0.000000577 0.000001434 0.000000817 0.000001011 -0.000006676 -0.000003168 -0.000003186 -0.000001328 0.000001055 -0.000000903 -0.000000446 0.000000292 -0.000002180 0.000007468 -0.000004332 0.000004848 0.000001003 0.000000016 -0.000003214 -0.000001944 0.000001026 -0.000002558 -0.000000756 -0.000001708 0.000000427 -0.000000271 -0.000000123 -0.000003114 -0.000000941 0.000004436 -0.000003256 0.000001073 -0.000003366 0.000003219 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:-1.3807,-.0381,.9385;.0888,.0014,.2899;.8826,1.0714,.103;2.118,.7145,-.4034;2.091,-.635,-.5433;.84,-1.0382,-.1158;.565,2.0085,.3187;2.898,1.4362,-.6234;2.8427,-1.3266,-.9095;.4833,-1.986,-.099;-2.2757,1.2843,.5132;-1.7252,2.1715,.1427;-2.8556,1.6393,1.3822;-2.2667,-1.3134,.3599;-1.8055,-1.7783,-.5362;-2.4257,-2.1328,1.0796;-3.2416,.7388,-.5495;-3.5989,-.67,-.0683;-4.1513,-1.2518,-.8262;-4.2636,-.584,.8096;-2.7229,.6634,-1.5242;-4.1318,1.3702,-.715;-1.1405,-.1003,2.1528; Gaussian 16 GINC-BERON08 GRUFOR coments ES64L-G16RevC.02 63 C1[X(C7H13BN2)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:-1.3807,-.0381,.9385;.0888,.0014,.2899;.8826,1.0714,.103;2.118,.7145,-.4034;2.091,-.635,-.5433;.84,-1.0382,-.1158;.565,2.0085,.3187;2.898,1.4362,-.6234;2.8427,-1.3266,-.9095;.4833,-1.986,-.099;-2.2757,1.2843,.5132;-1.7252,2.1715,.1427;-2.8556,1.6393,1.3822;-2.2667,-1.3134,.3599;-1.8055,-1.7783,-.5362;-2.4257,-2.1328,1.0796;-3.2416,.7388,-.5495;-3.5989,-.67,-.0683;-4.1513,-1.2518,-.8262;-4.2636,-.584,.8096;-2.7229,.6634,-1.5242;-4.1318,1.3702,-.715;-1.1405,-.1003,2.1528; 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 11 12 14 12 12 14 1 1 1 1 12 1 1 12 1 1 12 12 1 1 1 1 1 11.0093053 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 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 1 2.7500000 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 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_H.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 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 14 14 17 17 18 18 2 11 14 23 3 6 4 7 5 8 6 9 10 12 13 17 15 16 18 21 22 19 20 1.6068 1.6525 1.6571 1.2393 1.3454 1.3453 1.382 1.0127 1.357 1.0851 1.3821 1.0851 1.0129 1.1078 1.1034 1.5362 1.1099 1.1022 1.5401 1.1067 1.1039 1.1037 1.1045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 11 11 14 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 1 1 1 12 12 13 1 1 1 15 15 16 11 11 21 14 14 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 18 18 18 11 14 23 14 23 23 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 12 13 17 13 17 17 15 16 18 16 18 18 21 22 22 19 20 20 111.8235 111.5264 102.6803 103.6749 113.4103 114.0222 127.9698 127.8443 104.0751 111.9023 121.4186 126.6784 106.0652 123.0316 130.9021 106.0391 130.911 123.0489 111.9165 121.4274 126.6538 117.2459 109.837 103.5574 105.4771 111.4385 109.1865 112.4618 114.9185 103.7732 106.0026 108.0553 111.5547 109.8015 114.0595 106.5526 113.8076 109.3897 106.6007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 14 14 23 23 2 2 2 14 14 14 23 23 23 2 2 2 11 11 11 23 23 23 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 12 12 13 13 1 1 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 18 3 6 3 6 3 6 12 13 17 12 13 17 12 13 17 15 16 18 15 16 18 15 16 18 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 21 22 21 22 21 22 19 20 19 20 19 20 37.4008 -147.0498 152.977 -31.4735 -84.5226 91.0268 -19.2301 -139.5519 103.9364 -139.5097 100.1685 -16.3432 96.3037 -24.0182 -140.5299 -13.5076 107.8921 -130.0365 106.9735 -131.6268 -9.5555 -129.2385 -7.8389 114.2325 175.9649 -4.3175 -0.413 179.3045 -175.9647 4.5414 0.4194 -179.0745 0.2581 179.9208 -179.4413 0.2214 0.0096 179.6489 -179.6163 0.023 -0.2747 179.187 -179.9495 -0.4877 -79.8586 160.6454 47.0563 -72.4398 163.1723 43.6762 156.8335 -84.0665 37.252 156.352 -78.8857 40.2143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00121 0.00700 0.00852 0.00897 0.01037 0.01271 0.01627 0.02008 0.02645 0.03284 0.03661 0.03901 0.04368 0.04484 0.04648 0.04774 0.05537 0.05588 0.05812 0.05971 0.06141 0.07229 0.09786 0.10118 0.10366 0.10528 0.11229 0.12267 0.12973 0.15694 0.15705 0.15838 0.17798 0.18155 0.18838 0.19900 0.20261 0.22201 0.23661 0.26403 0.27201 0.28881 0.31773 0.32162 0.32426 0.32963 0.33191 0.33464 0.33595 0.33823 0.36283 0.38406 0.38523 0.42508 0.46044 0.46803 0.48373 0.48411 0.60061 0.76233 1.14159 5.11973 Angle between quadratic step and forces= 75.56 degrees. 1 2 0.00017107 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.03635 3.12271 3.13154 2.34198 2.54236 2.54219 2.61169 1.91378 2.56435 2.05061 2.61188 2.05059 1.91404 2.09350 2.08521 2.90302 2.09748 2.08277 2.91044 2.09135 2.08603 2.08563 2.08720 1.95169 1.94650 1.79211 1.80947 1.97938 1.99006 2.23349 2.23130 1.81645 1.95306 2.11915 2.21096 1.85119 2.14731 2.28467 1.85073 2.28483 2.14761 1.95331 2.11931 2.21053 2.04633 1.91702 1.80742 1.84092 1.94497 1.90566 1.96283 2.00571 1.81118 1.85009 1.88592 1.94700 1.91640 1.99071 1.85969 1.98632 1.90921 1.86053 0.65277 -2.56650 2.66995 -0.54932 -1.47520 1.58872 -0.33563 -2.43564 1.81403 -2.43490 1.74827 -0.28524 1.68082 -0.41920 -2.45271 -0.23575 1.88307 -2.26957 1.86704 -2.29732 -0.16677 -2.25564 -0.13681 1.99373 3.07117 -0.07536 -0.00721 3.12945 -3.07116 0.07926 0.00732 -3.12544 0.00450 3.14021 -3.13184 0.00386 0.00017 3.13546 -3.13490 0.00040 -0.00479 3.12740 -3.14071 -0.00851 -1.39379 2.80379 0.82129 -1.26431 2.84789 0.76229 2.73726 -1.46724 0.65017 2.72886 -1.37681 0.70187 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 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00008 -0.00009 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00006 0.00006 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00019 -0.00021 -0.00014 -0.00016 -0.00023 -0.00025 0.00022 0.00019 0.00012 0.00019 0.00016 0.00009 0.00022 0.00019 0.00013 -0.00021 -0.00020 -0.00019 -0.00014 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00010 0.00003 0.00009 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00007 -0.00001 0.00003 -0.00004 -0.00010 -0.00007 -0.00013 0.00001 0.00004 -0.00010 -0.00006 -0.00007 -0.00004 0.00007 0.00008 0.00009 0.00010 0.00007 0.00008 0.00003 -0.00003 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00008 -0.00009 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00006 0.00006 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00019 -0.00021 -0.00014 -0.00016 -0.00023 -0.00025 0.00022 0.00019 0.00012 0.00019 0.00016 0.00009 0.00022 0.00019 0.00013 -0.00021 -0.00020 -0.00019 -0.00014 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00010 0.00003 0.00009 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00007 -0.00001 0.00003 -0.00004 -0.00010 -0.00007 -0.00013 0.00001 0.00004 -0.00010 -0.00006 -0.00007 -0.00004 0.00007 0.00008 0.00009 0.00010 0.00007 0.00008 3.03639 3.12267 3.13158 2.34200 2.54235 2.54220 2.61169 1.91378 2.56435 2.05061 2.61188 2.05059 1.91404 2.09350 2.08521 2.90303 2.09748 2.08277 2.91042 2.09135 2.08605 2.08564 2.08721 1.95174 1.94649 1.79207 1.80948 1.97942 1.99001 2.23358 2.23121 1.81646 1.95306 2.11917 2.21094 1.85119 2.14730 2.28467 1.85073 2.28483 2.14761 1.95331 2.11930 2.21054 2.04627 1.91707 1.80740 1.84094 1.94494 1.90571 1.96282 2.00571 1.81116 1.85011 1.88592 1.94701 1.91640 1.99072 1.85966 1.98633 1.90921 1.86053 0.65258 -2.56671 2.66981 -0.54948 -1.47543 1.58847 -0.33541 -2.43546 1.81415 -2.43472 1.74843 -0.28515 1.68104 -0.41901 -2.45258 -0.23596 1.88288 -2.26975 1.86690 -2.29745 -0.16689 -2.25576 -0.13692 1.99364 3.07114 -0.07540 -0.00722 3.12943 -3.07113 0.07936 0.00735 -3.12535 0.00449 3.14023 -3.13184 0.00390 0.00020 3.13553 -3.13490 0.00043 -0.00483 3.12730 -3.14078 -0.00865 -1.39379 2.80383 0.82119 -1.26438 2.84783 0.76226 2.73733 -1.46716 0.65026 2.72895 -1.37674 0.70195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000708 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.217064e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 14 14 14 17 17 18 18 2 11 14 23 3 6 4 7 5 8 6 9 10 12 13 17 15 16 18 21 22 19 20 1.6068 1.6525 1.6571 1.2393 1.3454 1.3453 1.382 1.0127 1.357 1.0851 1.3821 1.0851 1.0129 1.1078 1.1034 1.5362 1.1099 1.1022 1.5401 1.1067 1.1039 1.1037 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 14 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 1 1 1 12 12 13 1 1 1 15 15 16 11 11 21 14 14 19 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 17 17 17 18 18 18 11 14 23 14 23 23 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 12 13 17 13 17 17 15 16 18 16 18 18 21 22 22 19 20 20 111.8235 111.5264 102.6803 103.6749 113.4103 114.0222 127.9698 127.8443 104.0751 111.9023 121.4186 126.6784 106.0652 123.0316 130.9021 106.0391 130.911 123.0489 111.9165 121.4274 126.6538 117.2459 109.837 103.5574 105.4771 111.4385 109.1865 112.4618 114.9185 103.7732 106.0026 108.0553 111.5547 109.8015 114.0595 106.5526 113.8076 109.3897 106.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 14 23 23 2 2 2 14 14 14 23 23 23 2 2 2 11 11 11 23 23 23 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 12 12 13 13 1 1 15 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 17 17 17 17 17 17 18 18 18 18 18 3 6 3 6 3 6 12 13 17 12 13 17 12 13 17 15 16 18 15 16 18 15 16 18 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 21 22 21 22 21 22 19 20 19 20 19 37.4008 -147.0498 152.977 -31.4735 -84.5226 91.0268 -19.2301 -139.5519 103.9364 -139.5097 100.1685 -16.3432 96.3037 -24.0182 -140.5299 -13.5076 107.8921 -130.0365 106.9735 -131.6268 -9.5555 -129.2385 -7.8389 114.2325 175.9649 -4.3175 -0.413 179.3045 -175.9647 4.5414 0.4194 -179.0745 0.2581 179.9208 -179.4413 0.2214 0.0096 179.6489 -179.6163 0.023 -0.2747 179.187 -179.9495 -0.4877 -79.8586 160.6454 47.0563 -72.4398 163.1723 43.6762 156.8335 -84.0665 37.252 156.352 -78.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 215 A 205 A 205 341 215 37 37 514.3109553130 23 23 23 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 -0.0153869037 0.000000 1.606769 0.000000 2.655489 1.345358 0.000000 3.822113 2.259912 1.382045 0.000000 3.821663 2.260116 2.188486 1.356997 0.000000 2.654006 1.345272 2.121330 2.188192 1.382147 0.000000 2.891069 2.063032 1.012730 2.146566 3.171695 3.089806 0.000000 4.787544 3.283992 2.173146 1.085138 2.224252 3.258161 2.580330 0.000000 4.786723 3.284220 3.258426 2.224317 1.085124 2.173401 4.221299 2.778144 0.000000 2.888850 2.063153 3.089966 3.171470 2.146551 1.012865 4.017121 4.221084 2.580417 0.000000 1.652466 2.699340 3.191914 4.524322 4.885472 3.936693 2.937931 5.299207 5.919333 4.322250 0.000000 2.373633 2.832228 2.830627 4.146250 4.786465 4.116975 2.302684 4.743554 5.848868 4.713890 1.107835 0.000000 2.277229 3.541937 3.991618 5.364750 5.774850 4.803234 3.601032 6.096504 6.820484 5.146379 1.103448 1.759920 0.000000 1.657137 2.698483 3.958693 4.890950 4.501803 3.155016 4.365184 5.933081 5.264771 2.868056 2.602213 3.533351 3.179646 0.000000 2.320249 2.727234 3.969254 4.650385 4.060813 2.779070 4.548585 5.697657 4.684955 2.339407 3.271374 4.008514 4.057485 1.109939 0.000000 2.345187 3.391338 4.708045 5.563518 5.027785 3.645891 5.164654 6.631768 5.688833 3.142136 3.467037 4.460451 3.808609 1.102156 1.766694 0.000000 2.506143 3.512799 4.188726 5.361691 5.506736 4.472767 4.105590 6.179493 6.435351 4.637079 1.536211 2.198026 2.166040 2.447215 2.897995 3.400892 0.000000 2.516621 3.765365 4.810986 5.891756 5.709839 4.454450 4.966064 6.852278 6.529375 4.289206 2.430717 3.410175 2.826578 1.540137 2.159543 2.198644 1.530986 0.000000 3.501940 4.560075 5.621448 6.584071 6.279113 5.046162 5.846657 7.547098 6.994863 4.748418 3.426927 4.306238 3.861968 2.227646 2.421607 2.717749 2.206024 1.103668 0.000000 2.936910 4.422172 5.451850 6.624395 6.497217 5.206679 5.502433 7.577775 7.348841 5.032271 2.744148 3.805382 2.693258 2.172886 3.046240 2.418534 2.154443 1.104500 1.770464 0.000000 2.891159 3.410989 3.976687 4.969285 5.081534 4.192103 4.001978 5.744815 5.942522 4.396660 2.176371 2.459382 3.068820 2.768728 2.789240 3.832411 1.106693 2.159871 2.489071 3.062133 0.000000 3.505157 4.549397 5.089509 6.291903 6.540192 5.556885 4.851397 7.030715 7.480250 5.739605 2.227376 2.677654 2.469793 3.440282 3.918773 4.289833 1.103882 2.205563 2.624386 2.482112 1.771840 0.000000 1.239321 2.234244 3.109230 4.220911 4.242358 3.154201 3.274021 5.135921 5.171808 3.356076 2.427736 3.089149 2.561490 2.440108 3.238580 2.633380 3.524333 3.361751 4.389212 3.433855 4.075225 4.397087 0.000000 C7H13BN2 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 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:.6882,.0136,.8554;-.823,.0132,.3096;-1.6435,-1.0403,.1453;-2.9056,-.6521,-.2627;-2.8686,.7007,-.3621;-1.5852,1.0745,-.0104;-1.3254,-1.9877,.3092;-3.7093,-1.3566,-.4503;-3.6335,1.413,-.6536;-1.2143,2.0168,.011;1.5321,-1.3056,.328;.9445,-2.1735,-.0306;2.1655,-1.6954,1.1432;1.5507,1.2955,.2565;1.0355,1.7946,-.5905;1.771,2.0895,.9885;2.4302,-.7384,-.7818;2.8405,.6497,-.2831;3.3477,1.2485,-1.0592;3.5629,.5274,.5434;1.8466,-.6255,-1.7153;3.2975,-1.3752,-1.0284;.5334,.0398,2.0848; 3.1306898 0.8083075 0.7061624 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= 215 215 215 215 215 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -408.516111319348 -408.516111319 1 4.037102930249e+02 -1.973890294245e+03 6.473683214915e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572765968 LenY= 1572719302 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. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 6890 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=462742290. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.63D-15 1.39D-09 XBig12= 4.56D+01 3.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.63D-15 1.39D-09 XBig12= 4.86D+00 5.46D-01. 69 vectors produced by pass 2 Test12= 8.63D-15 1.39D-09 XBig12= 6.30D-02 3.57D-02. 69 vectors produced by pass 3 Test12= 8.63D-15 1.39D-09 XBig12= 4.86D-04 3.33D-03. 69 vectors produced by pass 4 Test12= 8.63D-15 1.39D-09 XBig12= 3.80D-06 3.04D-04. 69 vectors produced by pass 5 Test12= 8.63D-15 1.39D-09 XBig12= 2.14D-08 2.23D-05. 55 vectors produced by pass 6 Test12= 8.63D-15 1.39D-09 XBig12= 1.07D-10 1.20D-06. 11 vectors produced by pass 7 Test12= 8.63D-15 1.39D-09 XBig12= 4.88D-13 6.85D-08. 3 vectors produced by pass 8 Test12= 8.63D-15 1.39D-09 XBig12= 2.11D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 483 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.337 0.457 97.191 6.958 -1.155 77.114 114.809 0.476 113.934 9.179 -2.251 90.114 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT1406.200S 2024-09-21T23:10:39.000 -14.53048 -14.53032 -10.37496 -10.36841 -10.36775 -10.25332 -10.25211 -10.23098 -10.23066 -6.76172 -1.16552 -1.02592 -0.89074 -0.85444 -0.77729 -0.75043 -0.73739 -0.70120 -0.66447 -0.60762 -0.60582 -0.57538 -0.56476 -0.55662 -0.54180 -0.50873 -0.50187 -0.45306 -0.43126 -0.42355 -0.37894 -0.37466 -0.36628 -0.35983 -0.34856 -0.31582 -0.30626 0.07515 0.07526 0.11093 0.14307 0.15495 0.17075 0.17447 0.19296 0.21936 0.23417 0.23673 0.24297 0.24597 0.26187 0.26503 0.26986 0.28770 0.29303 0.30402 0.32393 0.35665 0.36948 0.38853 0.40279 0.41389 0.42117 0.42773 0.44336 0.50236 0.51736 0.53502 0.53740 0.54169 0.55071 0.55821 0.57182 0.60612 0.61607 0.62077 0.64435 0.68861 0.69872 0.70708 0.71297 0.72386 0.73883 0.75447 0.76303 0.76864 0.77836 0.78011 0.79195 0.80140 0.80524 0.81406 0.82076 0.82554 0.83301 0.84093 0.84589 0.86706 0.88046 0.88711 0.89706 0.91984 0.93586 0.98049 1.02315 1.02826 1.05441 1.07944 1.10856 1.12650 1.20085 1.21177 1.22233 1.22519 1.26816 1.28870 1.35653 1.36016 1.38489 1.39136 1.40269 1.44242 1.46717 1.48597 1.51995 1.52692 1.54395 1.61324 1.63628 1.65636 1.66772 1.68691 1.75954 1.77809 1.78308 1.81319 1.84107 1.86467 1.87447 1.87612 1.88335 1.91366 1.91849 1.93255 1.93766 1.96245 1.97267 1.98375 1.99084 1.99819 2.00449 2.01059 2.01720 2.03495 2.06539 2.07826 2.08292 2.09375 2.10638 2.12021 2.12871 2.18288 2.19933 2.21330 2.23690 2.25785 2.30646 2.32820 2.33255 2.35423 2.41547 2.43473 2.44591 2.48240 2.52204 2.55149 2.55816 2.56645 2.58897 2.64828 2.68042 2.69547 2.73712 2.74065 2.77497 2.78193 2.80459 2.83347 2.84912 2.87213 2.89965 2.93005 2.96825 2.97160 3.03204 3.04074 3.11072 3.12037 3.16021 3.18436 3.19681 3.21188 3.39485 3.60273 3.69662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B C N C C N H H H H C H H C H H C C H H H H H -0.144852 0.247057 -0.138653 0.041356 0.040411 -0.136686 0.178170 0.065242 0.065306 0.179578 -0.105401 -0.042554 0.018469 -0.101047 -0.034158 0.009127 -0.027476 -0.039752 0.002816 0.014259 -0.001765 0.003736 -0.093184 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 14 17 18 B C N C C N C C C C -0.238036 0.247057 0.039517 0.106598 0.105717 0.042892 -0.129486 -0.126077 -0.025505 -0.022677 -0.00000 -2.67840237e+00 1.24212010e-02 -7.05753908e-01 1.21336891e+02 4.56552769e-01 9.71908031e+01 6.95760050e+00 -1.15531657e+00 7.71141622e+01 -12.7374 -7.7405 -3.5936 -0.0007 0.0003 0.0004 36.1468 43.2814 132.5238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0768 43.2184 132.4999 154.8094 268.2847 305.3203 382.5619 489.6154 551.0667 592.1903 630.8142 691.4407 703.7426 715.4274 743.9188 758.5667 819.7454 841.9028 863.5848 877.4539 898.6780 907.3201 936.8148 962.7176 979.4947 991.6227 1029.3577 1047.2284 1061.6168 1090.1245 1107.4611 1144.4112 1152.5157 1172.7338 1209.6191 1243.6048 1261.4144 1285.7521 1298.4821 1307.8651 1332.3642 1351.8339 1444.1966 1450.2762 1454.7188 1472.5843 1485.8036 1490.3914 1569.9439 1656.3678 2376.3339 2984.2878 3005.8437 3021.1986 3036.6198 3070.0449 3083.4618 3088.3861 3096.4887 3305.0194 3325.3436 3684.9039 3687.4390 3.1720 2.7356 3.2091 3.0967 2.0631 2.8733 2.9653 2.0700 2.4641 2.6209 3.5975 1.1860 1.2394 1.8052 1.2641 1.5688 2.4779 2.0188 1.5875 1.3540 1.9063 2.4883 5.7818 1.5178 2.1667 1.5524 1.2976 1.5099 1.6679 1.5235 1.2603 1.6310 1.7077 1.7867 1.6234 1.4421 3.3254 1.2474 1.3844 1.4876 1.4662 1.4669 2.0435 1.2155 1.1237 1.1000 4.4175 1.1235 5.1950 3.7163 1.0869 1.0721 1.0672 1.0665 1.0636 1.0974 1.0989 1.0976 1.0999 1.0929 1.1129 1.0811 1.0845 0.0024 0.0030 0.0332 0.0437 0.0875 0.1578 0.2557 0.2924 0.4409 0.5415 0.8435 0.3341 0.3616 0.5444 0.4122 0.5319 0.9811 0.8431 0.6976 0.6142 0.9071 1.2069 2.9896 0.8288 1.2248 0.8994 0.8101 0.9756 1.1076 1.0667 0.9107 1.2586 1.3365 1.4478 1.3995 1.3141 3.1176 1.2149 1.3752 1.4992 1.5335 1.5794 2.5112 1.5063 1.4011 1.4054 5.7457 1.4704 7.5440 6.0073 3.6163 5.6254 5.6808 5.7355 5.7784 6.0941 6.1560 6.1682 6.2136 7.0338 7.2509 8.6492 8.6879 0.4555 1.4579 0.0299 0.2545 1.2433 5.5616 2.1744 8.4012 2.1248 5.5305 0.0353 0.6704 10.5092 86.0795 117.4123 0.4868 0.8472 2.7343 0.3886 0.0076 3.1332 0.2973 0.3072 9.0340 16.5210 0.4255 20.0502 1.6525 35.6948 15.7446 6.6351 4.1032 30.0964 23.8644 2.9768 0.2452 12.5200 0.5031 2.6052 3.1868 0.8027 2.7427 2.1188 3.8383 5.4668 3.5020 6.5539 0.7177 118.1533 55.0205 187.9912 64.7312 59.2474 71.5631 41.2859 32.9868 63.5857 45.6181 84.3566 5.0010 1.7021 189.7009 11.3240 -0.00 -0.06 -0.06 -0.02 -0.03 -0.02 -0.10 -0.00 0.18 -0.08 0.03 0.15 0.02 0.01 -0.07 0.05 -0.03 -0.17 -0.17 0.00 0.33 -0.14 0.05 0.29 0.06 0.01 -0.17 0.13 -0.05 -0.34 -0.00 -0.02 -0.16 -0.01 0.05 -0.32 -0.07 -0.15 -0.17 -0.01 -0.01 0.04 0.03 -0.02 0.01 -0.10 -0.02 0.07 0.10 0.08 -0.03 0.04 0.04 0.12 0.12 0.11 0.22 -0.04 -0.02 0.19 0.18 0.16 -0.07 0.12 0.11 -0.01 0.02 -0.16 -0.05 -0.01 0.02 -0.11 -0.03 0.01 -0.04 -0.01 0.00 -0.08 -0.05 0.01 0.03 -0.08 0.01 0.13 -0.07 0.02 0.08 0.02 -0.00 -0.17 -0.04 0.00 0.02 -0.12 0.02 0.23 -0.10 0.02 0.14 -0.00 -0.01 -0.04 0.00 0.03 -0.15 -0.14 -0.07 0.04 -0.02 -0.01 -0.17 0.05 -0.18 -0.32 -0.17 0.12 -0.27 0.18 -0.04 0.09 0.09 -0.01 0.10 0.22 -0.04 0.16 -0.07 0.04 0.24 0.35 -0.08 -0.01 0.23 -0.04 0.27 0.03 0.09 -0.11 -0.00 0.10 -0.02 -0.00 0.13 -0.03 0.11 0.04 0.02 0.06 -0.11 0.04 -0.10 -0.11 0.00 -0.12 0.04 -0.04 0.23 0.09 0.03 0.13 -0.21 0.08 -0.18 -0.21 0.00 -0.24 0.09 -0.06 -0.14 0.03 -0.08 -0.22 0.11 -0.14 -0.19 -0.09 -0.10 0.16 0.03 0.07 0.24 0.14 0.09 0.24 -0.05 0.13 -0.07 -0.01 -0.04 0.10 -0.11 0.08 0.22 -0.12 0.14 0.05 -0.27 0.10 -0.05 0.14 -0.03 -0.15 -0.11 -0.08 -0.02 0.05 -0.02 0.03 0.02 0.06 -0.02 0.03 0.23 0.02 0.01 0.12 0.09 -0.02 -0.14 0.08 -0.02 -0.13 -0.00 0.01 0.13 0.03 0.01 0.11 0.15 -0.04 -0.29 0.12 -0.04 -0.28 -0.00 0.01 0.12 -0.09 -0.02 -0.10 -0.18 0.10 -0.23 -0.15 -0.20 -0.15 -0.07 -0.01 -0.12 -0.08 -0.23 -0.25 -0.16 0.16 -0.27 -0.01 0.01 -0.03 -0.02 -0.01 0.03 0.08 -0.01 0.10 -0.12 -0.04 0.12 0.05 0.06 -0.06 -0.01 -0.00 0.00 0.30 0.03 0.09 0.00 -0.02 -0.00 -0.05 0.05 0.06 -0.04 0.03 0.05 -0.02 -0.01 -0.04 -0.05 -0.01 -0.06 -0.08 0.03 0.04 -0.02 0.04 0.04 0.01 -0.04 -0.09 -0.05 -0.03 -0.12 -0.11 0.04 0.01 0.01 -0.02 -0.04 0.01 0.01 -0.13 -0.10 -0.08 0.01 0.06 -0.02 0.09 -0.01 0.18 0.24 0.17 -0.16 0.21 0.15 -0.06 0.04 0.01 0.05 -0.13 -0.23 0.04 -0.29 0.21 0.24 -0.28 0.30 -0.27 -0.08 0.24 -0.03 0.28 0.03 -0.11 0.00 0.03 0.01 -0.02 -0.09 -0.04 0.07 -0.14 -0.01 0.05 -0.10 0.01 -0.08 -0.07 0.00 -0.07 -0.09 -0.03 0.07 -0.18 -0.03 0.01 -0.09 0.02 -0.16 -0.02 0.03 -0.13 -0.08 -0.03 0.05 0.16 0.06 0.05 0.29 -0.11 0.28 0.33 0.34 0.06 0.13 -0.01 -0.02 0.20 0.00 -0.06 0.12 -0.01 -0.02 0.00 0.04 -0.09 0.14 -0.05 0.03 0.25 -0.02 0.12 0.07 -0.20 0.07 -0.16 0.19 0.03 -0.09 -0.00 -0.30 0.07 0.05 -0.01 -0.01 -0.13 0.01 0.00 0.16 -0.01 0.09 0.12 0.02 0.06 -0.02 0.02 -0.06 -0.02 -0.02 -0.08 0.12 -0.04 0.20 0.16 0.05 0.13 -0.10 0.05 -0.14 -0.10 -0.04 -0.19 0.16 -0.08 0.15 -0.09 0.01 0.34 -0.29 0.16 0.28 0.18 0.04 -0.11 -0.14 0.01 -0.18 -0.30 -0.05 -0.22 -0.03 -0.07 0.02 -0.01 -0.05 -0.07 -0.02 0.04 -0.06 0.07 0.11 -0.11 -0.04 0.07 -0.05 0.01 -0.00 0.06 0.08 -0.15 -0.02 -0.20 0.01 0.07 -0.03 0.20 -0.01 0.01 0.01 -0.02 0.01 -0.08 -0.05 0.00 0.01 -0.06 -0.00 0.01 -0.02 -0.01 -0.08 -0.05 0.01 -0.00 -0.06 -0.01 0.06 -0.07 0.01 0.06 -0.08 0.01 -0.00 -0.01 -0.02 0.02 -0.13 0.15 -0.20 -0.05 -0.33 -0.09 0.06 -0.08 -0.01 -0.07 -0.45 -0.15 -0.07 0.21 -0.28 -0.01 0.07 0.04 0.11 0.05 -0.04 -0.11 0.04 -0.19 0.27 0.18 -0.16 -0.12 0.19 0.13 -0.11 0.01 -0.14 0.08 -0.03 0.20 -0.00 0.07 0.20 -0.01 -0.01 0.05 0.00 -0.01 -0.07 -0.03 0.00 0.02 -0.01 0.01 0.02 0.02 -0.03 -0.07 -0.05 -0.01 0.01 -0.05 0.02 0.07 -0.02 0.02 0.07 -0.01 -0.02 0.04 -0.00 0.17 -0.06 -0.02 0.08 0.18 0.12 0.28 -0.10 -0.02 -0.02 0.05 -0.11 -0.15 0.03 0.10 0.10 -0.12 0.07 -0.06 -0.14 -0.06 -0.08 -0.01 0.09 0.05 0.19 -0.18 -0.25 0.08 0.36 -0.27 -0.34 0.18 -0.08 0.29 0.06 -0.06 0.20 0.18 0.03 0.06 0.01 0.01 0.04 -0.02 0.02 -0.05 -0.05 0.00 -0.01 -0.06 0.00 -0.00 -0.03 -0.01 -0.05 -0.08 0.02 0.01 -0.05 -0.02 0.03 -0.07 0.01 0.04 -0.09 0.01 -0.02 0.12 -0.17 0.02 -0.10 0.03 -0.12 0.09 -0.46 -0.10 -0.00 0.19 -0.02 -0.03 0.36 0.09 0.17 0.05 0.08 -0.00 -0.05 -0.00 -0.12 -0.01 0.02 0.16 -0.09 0.13 -0.30 -0.12 0.17 -0.08 -0.14 0.03 0.11 0.12 -0.08 0.36 0.13 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.02 0.20 0.08 -0.02 -0.25 -0.07 0.02 0.25 0.06 -0.02 -0.20 0.02 -0.00 -0.06 0.18 -0.05 -0.59 -0.18 0.05 0.59 -0.02 0.01 0.06 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.05 -0.02 0.01 0.06 0.02 -0.00 -0.06 0.02 -0.01 -0.06 0.20 -0.05 -0.65 -0.01 0.01 0.03 0.01 0.00 -0.02 -0.21 0.07 0.68 -0.00 -0.01 -0.00 0.03 -0.03 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.00 0.01 0.01 0.01 0.04 -0.01 -0.12 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.01 -0.00 0.02 -0.16 0.04 0.51 0.11 -0.03 -0.38 0.12 -0.03 -0.38 -0.17 0.05 0.53 0.01 0.00 0.01 -0.06 0.07 -0.02 0.01 -0.08 -0.03 0.00 0.01 0.01 -0.04 -0.07 -0.01 0.02 0.07 -0.06 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.02 -0.03 -0.03 0.01 0.01 -0.03 -0.02 0.02 0.01 0.01 -0.17 -0.02 -0.00 -0.04 -0.02 -0.05 -0.06 0.01 0.16 0.04 -0.01 -0.11 0.00 0.00 0.02 0.00 0.00 0.03 0.04 -0.00 -0.11 -0.15 0.04 0.54 -0.01 0.01 0.05 -0.01 -0.00 0.05 -0.12 0.05 0.45 -0.04 -0.01 -0.02 0.14 -0.16 0.05 -0.02 0.22 0.08 -0.01 -0.02 -0.04 0.09 0.21 0.03 -0.03 -0.21 0.17 -0.01 0.02 0.03 0.03 0.01 0.01 -0.02 -0.02 -0.05 0.06 0.09 -0.01 -0.02 0.10 0.05 -0.05 -0.02 -0.02 0.37 0.04 0.00 0.01 0.00 -0.00 0.02 -0.00 -0.05 -0.01 0.00 0.03 0.03 -0.01 -0.09 0.03 -0.01 -0.09 -0.01 0.00 0.03 -0.10 0.02 0.32 -0.17 0.04 0.57 -0.17 0.05 0.57 -0.10 0.03 0.33 0.01 0.00 0.01 -0.05 0.05 -0.01 0.00 -0.05 -0.01 0.00 0.01 0.01 -0.03 -0.06 -0.01 0.01 0.06 -0.04 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.00 -0.02 -0.01 0.01 0.01 0.00 -0.12 -0.03 -0.01 0.02 -0.04 -0.02 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.02 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.06 -0.07 -0.07 0.18 -0.33 0.18 0.05 0.34 0.04 0.07 0.15 0.05 0.01 -0.23 -0.14 0.01 0.46 -0.26 -0.06 -0.02 0.03 -0.00 0.02 0.03 -0.07 -0.10 -0.11 0.12 0.04 -0.08 0.09 -0.05 -0.07 0.02 0.02 0.16 0.03 -0.45 -0.01 0.26 0.01 -0.13 0.09 -0.01 -0.03 -0.02 0.05 0.01 -0.04 0.00 -0.02 -0.04 -0.00 -0.02 -0.02 -0.05 0.01 -0.10 0.01 -0.04 0.00 -0.05 -0.01 0.01 0.05 -0.01 -0.10 -0.02 -0.02 -0.04 0.11 -0.00 -0.24 0.17 0.22 -0.07 0.19 0.05 -0.04 -0.09 0.06 -0.08 -0.20 0.03 -0.27 -0.10 0.12 -0.05 -0.03 0.03 -0.04 0.01 0.06 -0.22 0.05 -0.02 0.09 0.08 -0.04 -0.01 -0.01 0.01 -0.07 -0.08 0.08 0.64 -0.07 -0.10 -0.04 0.19 -0.06 -0.03 -0.00 0.04 0.01 -0.03 -0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.03 0.03 -0.02 0.04 -0.01 0.01 0.01 -0.01 0.03 -0.02 0.02 0.07 -0.06 -0.04 -0.00 -0.02 -0.03 0.03 -0.09 -0.03 -0.03 0.01 0.11 0.11 -0.23 -0.12 -0.14 0.21 -0.08 0.06 -0.08 -0.05 -0.04 -0.07 0.09 -0.50 0.03 -0.13 0.32 0.13 -0.20 -0.06 0.12 0.04 0.06 0.02 -0.31 -0.07 0.43 -0.06 0.03 0.04 0.06 0.04 -0.01 -0.06 -0.01 0.01 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.01 -0.02 -0.00 0.03 0.02 0.03 -0.00 -0.01 -0.02 -0.02 -0.09 -0.12 -0.01 0.15 -0.36 0.17 0.18 0.13 -0.09 0.04 -0.06 -0.02 0.07 0.01 0.00 -0.06 -0.14 0.09 -0.05 0.06 -0.03 0.01 0.06 0.02 -0.02 0.10 0.03 0.03 0.01 -0.01 0.26 -0.03 -0.23 0.08 0.11 0.27 0.08 0.66 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.01 -0.12 -0.04 0.01 0.12 0.00 -0.00 -0.01 0.03 -0.01 -0.08 -0.20 0.05 0.66 0.20 -0.06 -0.66 -0.03 0.01 0.08 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.14 0.05 -0.01 -0.11 -0.01 0.02 0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.02 -0.01 0.03 0.01 0.02 -0.02 0.01 -0.02 0.01 0.00 0.03 0.03 0.01 -0.02 -0.05 -0.00 0.04 -0.11 0.19 -0.14 -0.01 0.07 0.23 -0.07 -0.08 0.04 -0.08 0.01 0.34 0.06 0.13 -0.17 0.08 0.04 -0.03 0.07 0.00 -0.09 0.04 -0.17 -0.29 -0.22 0.08 0.34 0.03 0.00 0.40 0.14 -0.13 -0.17 -0.20 0.19 -0.09 0.15 0.00 -0.02 0.04 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.08 -0.06 0.05 -0.27 -0.06 0.36 -0.05 0.01 0.06 -0.11 0.10 0.02 -0.15 0.12 0.06 -0.36 0.03 0.18 0.06 -0.16 -0.14 0.18 0.13 -0.00 0.21 0.24 0.10 0.10 0.18 0.08 -0.02 0.02 -0.07 -0.15 -0.40 -0.30 -0.08 -0.03 0.03 0.00 0.03 0.00 0.00 -0.11 0.01 0.16 -0.16 0.06 0.28 0.25 0.06 -0.27 0.25 -0.10 -0.17 -0.17 -0.03 -0.12 -0.27 -0.01 0.37 0.16 0.09 -0.35 0.19 -0.11 0.09 -0.28 0.04 -0.02 -0.02 0.00 0.05 -0.06 -0.02 -0.06 0.03 0.06 0.00 -0.02 0.00 -0.10 -0.03 0.06 0.03 -0.03 -0.00 0.01 0.00 0.01 0.01 0.02 -0.03 0.10 0.04 0.05 -0.09 -0.02 0.05 -0.04 -0.01 0.04 -0.00 0.01 -0.04 0.01 -0.11 0.00 -0.01 -0.08 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.00 0.03 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.03 -0.01 0.01 -0.02 -0.00 0.02 0.02 0.01 -0.08 -0.07 -0.03 0.02 0.02 0.02 0.08 0.05 -0.01 -0.04 0.16 -0.08 0.34 -0.21 -0.34 -0.06 0.07 0.00 0.15 0.09 -0.11 -0.33 0.01 0.15 -0.11 -0.00 0.01 0.07 -0.04 0.03 -0.05 -0.19 -0.16 0.26 -0.06 -0.14 0.17 -0.12 -0.17 -0.12 -0.17 0.40 -0.06 0.15 -0.01 0.01 0.01 0.03 -0.10 -0.01 -0.11 -0.02 -0.18 0.03 0.05 0.00 0.01 0.05 -0.00 0.01 -0.01 0.18 0.00 0.11 -0.14 0.03 -0.26 0.38 -0.10 -0.27 -0.37 -0.04 0.11 0.14 0.01 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.06 0.02 0.06 0.01 -0.01 0.02 -0.00 -0.04 0.00 -0.01 0.02 -0.00 -0.00 -0.02 0.00 -0.00 0.03 -0.01 0.03 0.08 0.06 -0.03 -0.04 0.01 -0.07 -0.08 0.03 0.00 -0.00 -0.03 0.60 -0.03 0.08 -0.01 0.09 -0.01 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.03 -0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.03 0.01 0.03 0.03 0.03 -0.03 -0.01 -0.01 0.09 0.09 0.03 -0.03 -0.02 -0.02 0.03 0.00 -0.07 0.41 -0.13 -0.38 -0.06 0.08 0.04 -0.06 -0.00 0.09 -0.33 -0.18 0.14 -0.23 0.07 0.06 -0.03 -0.02 0.08 0.07 0.00 -0.09 0.35 -0.08 0.03 -0.12 -0.20 0.04 -0.18 -0.18 0.15 -0.14 -0.16 0.06 0.09 0.18 -0.00 -0.11 -0.03 0.04 0.01 -0.01 -0.06 -0.00 0.05 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.04 0.02 0.03 0.06 -0.01 0.14 -0.19 0.06 0.11 0.15 0.03 0.05 -0.06 0.01 0.01 0.01 0.03 0.10 0.02 -0.16 -0.20 -0.03 0.17 -0.01 0.03 -0.00 0.37 0.09 -0.20 -0.14 0.04 0.03 0.01 0.00 -0.04 0.01 -0.00 0.01 -0.11 0.18 0.07 0.17 -0.27 -0.17 -0.13 -0.27 0.02 0.09 0.11 -0.03 0.50 -0.07 0.09 -0.02 0.03 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.01 0.01 -0.01 -0.00 -0.00 0.05 0.05 0.01 -0.00 -0.01 0.00 0.05 0.02 -0.04 0.17 -0.01 -0.18 0.15 -0.06 -0.16 0.07 -0.05 -0.04 0.17 0.05 -0.05 0.25 -0.05 -0.10 -0.06 -0.10 0.02 -0.04 0.11 0.06 -0.20 0.46 0.23 -0.08 0.23 0.11 -0.12 -0.19 0.05 -0.28 -0.42 0.13 -0.05 -0.11 0.00 0.00 -0.20 -0.01 -0.00 -0.02 0.00 -0.03 0.03 -0.01 0.03 -0.00 0.01 -0.04 -0.00 -0.01 0.03 0.02 0.00 -0.12 -0.01 -0.04 0.16 -0.16 0.06 -0.16 -0.14 -0.04 0.13 -0.02 0.06 -0.02 0.07 -0.03 0.07 0.04 -0.08 -0.13 0.13 0.09 0.03 0.05 0.05 -0.05 -0.09 0.01 0.21 0.21 -0.17 0.05 -0.03 0.00 -0.05 0.00 -0.00 -0.00 0.02 0.03 -0.09 0.05 0.05 -0.09 0.04 0.10 -0.11 -0.19 -0.12 0.04 0.72 -0.03 -0.00 -0.10 -0.00 -0.00 0.03 -0.00 0.09 -0.05 0.03 -0.06 0.02 -0.02 0.05 0.02 0.01 -0.09 -0.05 -0.02 0.39 0.06 0.12 -0.34 0.37 -0.13 0.38 0.39 0.08 -0.36 0.05 -0.12 -0.01 0.03 0.01 -0.01 0.04 -0.01 -0.05 0.01 0.03 0.01 0.03 0.01 0.01 0.00 -0.01 0.05 0.07 -0.04 0.02 -0.00 -0.02 -0.02 -0.01 0.01 -0.03 -0.03 -0.01 0.01 0.01 -0.01 0.00 0.03 -0.00 -0.02 -0.05 -0.03 0.03 0.22 -0.01 -0.07 0.02 -0.05 -0.07 -0.00 -0.04 -0.01 -0.01 0.00 0.01 -0.04 0.01 0.01 0.04 0.00 -0.01 0.01 0.00 0.08 0.02 0.02 0.22 -0.31 0.09 0.24 0.30 0.05 0.08 -0.02 0.02 0.01 -0.02 0.05 -0.12 0.04 0.12 0.24 -0.18 -0.20 -0.00 -0.01 0.04 -0.21 -0.09 0.12 0.24 0.10 -0.15 -0.00 0.01 -0.00 0.01 -0.00 -0.02 0.09 -0.08 -0.04 -0.11 0.18 0.11 0.18 0.23 -0.10 -0.07 -0.10 0.06 0.40 -0.03 -0.01 0.04 -0.01 0.05 -0.07 0.00 -0.01 0.00 -0.07 0.00 -0.01 -0.06 0.00 -0.01 0.06 -0.01 0.00 0.07 -0.01 0.10 -0.04 0.03 0.22 -0.35 0.09 0.25 0.36 0.04 0.10 0.03 0.04 0.03 0.02 -0.10 -0.17 0.06 0.16 -0.08 0.14 0.05 0.08 -0.01 -0.03 0.03 -0.07 -0.03 -0.35 -0.12 0.21 -0.02 -0.06 0.03 -0.04 0.06 0.02 0.10 -0.19 -0.09 -0.05 0.04 0.03 -0.16 -0.17 0.11 0.15 0.24 -0.12 -0.20 0.07 0.03 0.05 0.00 -0.00 -0.02 -0.00 -0.00 0.08 -0.01 0.02 -0.13 -0.04 -0.04 -0.13 0.04 -0.04 0.09 0.01 0.02 0.60 0.18 0.18 -0.15 -0.04 -0.04 -0.17 0.02 -0.05 0.59 -0.18 0.21 -0.02 0.00 0.03 0.09 -0.04 -0.07 -0.02 -0.02 0.02 -0.03 0.00 0.00 0.02 0.03 -0.01 0.04 0.00 -0.02 0.01 0.02 -0.01 0.01 -0.02 -0.01 -0.04 0.05 0.02 0.02 -0.02 -0.02 0.04 0.04 -0.03 -0.03 -0.05 0.02 -0.06 -0.04 -0.02 0.14 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.10 -0.00 0.00 -0.04 0.00 0.00 0.04 -0.00 -0.01 0.10 -0.02 -0.17 -0.15 -0.03 0.21 -0.31 0.09 0.21 0.29 0.04 -0.16 0.16 -0.06 -0.05 -0.01 0.05 0.26 -0.11 -0.22 -0.11 0.04 0.12 -0.09 0.02 -0.01 0.03 0.13 -0.02 0.18 -0.00 -0.07 0.03 0.06 -0.02 0.03 -0.07 -0.00 -0.20 0.28 0.13 0.15 -0.19 -0.13 0.04 0.03 -0.03 -0.13 -0.18 0.10 -0.24 -0.05 -0.03 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.03 0.03 -0.01 0.02 0.03 0.00 0.04 -0.02 0.02 0.07 -0.04 -0.12 -0.42 0.09 0.38 -0.08 0.15 0.09 -0.13 -0.05 0.03 0.17 0.17 -0.03 0.51 0.09 -0.29 -0.04 0.02 0.07 0.08 0.02 -0.01 0.08 0.11 0.05 0.12 -0.16 -0.07 -0.12 -0.18 0.10 0.04 0.13 0.09 -0.02 0.12 -0.01 0.01 0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.02 -0.01 -0.02 0.02 -0.01 0.02 0.03 0.00 -0.01 0.01 0.01 -0.06 0.01 -0.02 -0.07 -0.08 0.21 0.37 -0.05 -0.37 -0.00 0.00 0.05 0.44 -0.00 -0.23 -0.22 0.05 0.06 0.09 -0.01 0.10 -0.06 0.00 -0.11 0.09 0.18 0.13 -0.14 -0.32 -0.09 -0.01 0.26 0.19 -0.06 -0.11 -0.13 -0.02 -0.04 -0.01 -0.16 0.00 -0.02 0.26 0.00 0.06 0.10 -0.11 0.04 -0.16 -0.01 -0.05 -0.16 0.01 -0.05 0.10 0.11 0.02 -0.44 -0.33 -0.12 -0.11 -0.11 -0.02 -0.08 0.14 -0.03 -0.39 0.32 -0.16 0.02 -0.00 0.01 -0.04 0.05 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 0.09 -0.02 -0.02 0.02 0.05 -0.05 -0.01 -0.02 -0.02 -0.00 0.03 -0.00 0.12 -0.17 -0.08 -0.07 0.14 0.08 0.02 -0.01 -0.04 0.03 0.04 -0.03 0.21 0.01 0.02 0.00 0.02 0.02 -0.01 0.03 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.07 -0.03 -0.02 -0.04 0.05 -0.01 0.05 0.05 0.01 0.10 -0.05 0.04 0.09 -0.06 -0.01 -0.12 0.08 0.01 -0.35 0.08 0.39 0.01 -0.01 0.03 0.32 -0.02 -0.16 -0.17 0.02 0.06 -0.01 0.04 -0.02 -0.05 0.01 -0.04 0.07 -0.12 -0.06 -0.18 0.07 0.07 0.24 0.30 -0.15 -0.27 -0.38 0.18 -0.03 -0.02 0.02 0.06 0.00 -0.01 -0.02 0.04 -0.00 -0.01 -0.00 -0.01 0.03 -0.02 0.01 -0.00 -0.02 0.00 -0.01 -0.01 -0.00 -0.12 -0.04 -0.03 -0.05 0.08 -0.02 0.08 0.08 0.02 0.13 -0.06 0.06 -0.06 0.03 0.05 0.24 -0.06 -0.21 0.08 -0.04 -0.09 -0.07 -0.06 0.07 0.48 0.08 -0.19 0.16 0.06 -0.13 -0.01 -0.03 -0.05 0.01 0.05 0.01 0.23 -0.38 -0.19 -0.11 0.31 0.16 -0.06 -0.18 -0.05 0.12 0.16 -0.12 -0.07 -0.02 -0.03 -0.02 -0.02 0.00 0.01 0.15 -0.01 -0.00 -0.01 0.00 0.06 -0.06 0.02 -0.07 -0.06 -0.02 0.01 -0.01 0.00 -0.45 -0.18 -0.13 -0.25 0.31 -0.10 0.25 0.31 0.05 0.44 -0.18 0.15 -0.00 0.00 -0.00 -0.02 0.02 0.00 0.06 0.01 -0.05 0.02 0.02 -0.03 -0.23 -0.02 0.09 -0.05 -0.03 0.04 0.00 0.00 0.01 0.01 -0.03 0.01 -0.11 0.16 0.08 0.05 -0.04 -0.03 -0.03 -0.02 0.03 0.03 0.04 0.00 0.03 0.02 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.03 0.01 -0.00 0.02 0.02 0.00 0.05 0.07 -0.15 -0.06 0.07 0.08 -0.01 0.02 0.02 0.12 0.04 -0.05 -0.11 0.07 0.01 -0.11 -0.09 0.04 0.06 -0.08 -0.08 -0.08 0.44 0.22 -0.16 0.32 0.18 0.24 0.34 -0.12 0.27 0.45 -0.04 -0.02 0.05 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.03 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.00 -0.02 0.01 -0.00 -0.02 -0.02 -0.02 -0.13 -0.02 0.16 0.06 0.01 -0.06 0.02 0.03 0.02 0.09 -0.05 -0.06 -0.18 0.02 0.09 0.04 0.12 -0.02 0.04 -0.13 -0.04 -0.14 0.12 0.05 -0.23 0.54 0.29 -0.32 -0.48 0.14 -0.08 -0.09 0.11 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.14 0.02 0.04 -0.13 0.03 -0.04 0.13 0.03 0.04 -0.14 0.02 -0.04 -0.38 -0.18 -0.12 0.05 -0.22 0.03 -0.06 -0.22 -0.00 0.39 -0.20 0.14 -0.01 -0.05 0.03 -0.16 0.22 -0.30 0.23 0.36 0.02 -0.00 0.01 -0.01 -0.03 -0.07 -0.03 0.04 -0.06 0.05 0.01 0.00 0.01 -0.01 0.00 0.01 0.06 -0.01 0.05 0.07 0.02 -0.06 0.07 -0.08 -0.04 -0.04 -0.02 -0.12 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 -0.01 0.05 -0.01 0.02 0.17 0.08 0.04 -0.01 0.08 -0.01 0.02 0.08 -0.00 -0.15 0.07 -0.06 -0.01 -0.05 0.02 -0.22 0.25 -0.32 0.26 0.42 0.03 -0.02 0.04 -0.00 0.01 -0.30 -0.20 0.21 -0.23 0.21 0.00 0.01 0.02 -0.02 -0.01 -0.00 0.19 0.01 0.14 0.15 0.13 -0.12 0.11 -0.12 -0.07 -0.06 -0.02 -0.17 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.03 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 0.09 0.03 0.02 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.07 0.02 -0.02 -0.01 -0.04 0.02 -0.17 0.20 -0.26 0.22 0.34 0.01 0.03 -0.06 -0.00 -0.00 0.46 0.30 -0.32 0.35 -0.31 0.01 0.01 0.00 0.01 0.00 0.01 -0.12 -0.02 -0.08 -0.08 -0.10 0.06 0.01 -0.05 -0.00 -0.02 -0.03 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.04 0.03 0.04 0.00 0.00 -0.02 -0.00 0.00 0.09 0.05 -0.07 0.06 -0.06 0.01 -0.02 -0.06 -0.05 -0.02 -0.00 0.38 -0.01 0.27 0.30 0.26 -0.25 -0.36 0.29 0.23 0.17 0.01 0.48 -0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.01 0.41 -0.03 -0.07 -0.20 -0.01 -0.10 0.09 -0.03 0.10 0.09 0.02 0.06 -0.20 0.04 0.16 -0.13 0.05 0.29 -0.41 0.12 -0.32 -0.41 -0.06 -0.17 -0.13 -0.04 0.01 0.01 0.00 0.02 -0.02 0.06 -0.02 -0.09 -0.02 -0.02 0.02 -0.00 -0.01 -0.11 -0.08 0.07 -0.10 0.09 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.08 0.02 -0.04 -0.05 -0.05 0.04 0.04 -0.01 -0.02 -0.00 0.02 -0.04 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.08 0.10 -0.15 0.11 0.18 0.01 -0.01 0.03 0.00 0.01 -0.18 -0.12 0.13 -0.13 0.12 0.02 -0.03 -0.05 0.06 0.04 -0.00 -0.34 -0.02 -0.29 -0.29 -0.26 0.25 -0.31 0.26 0.20 0.18 0.03 0.40 0.01 0.00 0.01 -0.07 -0.00 -0.02 0.35 -0.00 0.11 -0.22 -0.05 -0.06 0.08 -0.22 0.04 0.09 0.22 0.01 -0.22 0.05 -0.07 0.47 0.20 0.13 -0.18 0.05 -0.05 -0.18 -0.05 -0.05 0.46 -0.21 0.16 0.00 0.00 -0.00 -0.02 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 -0.02 -0.00 -0.00 0.14 -0.00 0.04 -0.09 -0.09 -0.02 -0.01 0.30 -0.03 -0.03 -0.30 0.02 -0.09 0.09 -0.03 0.41 0.10 0.12 0.39 -0.11 0.13 0.40 0.10 0.11 0.41 -0.10 0.14 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.09 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.02 0.99 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 -0.00 0.01 -0.03 0.05 -0.05 0.45 -0.42 0.75 -0.05 -0.14 -0.16 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 0.05 -0.06 -0.02 0.00 -0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.06 -0.01 0.44 0.63 0.28 -0.15 0.07 -0.19 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 0.01 0.03 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 -0.00 0.01 -0.23 0.05 -0.36 0.21 -0.15 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 0.00 0.25 0.34 0.15 -0.14 0.07 -0.18 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.06 -0.01 -0.01 0.01 0.07 0.09 -0.12 0.02 -0.01 0.02 0.41 -0.08 0.63 -0.30 0.21 0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.01 0.02 -0.01 0.03 0.00 0.00 0.01 -0.03 0.03 -0.04 -0.02 -0.07 -0.07 0.01 -0.01 0.01 -0.06 -0.02 -0.01 0.26 0.33 -0.43 0.49 -0.09 0.58 -0.09 0.02 -0.14 -0.09 0.06 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.04 -0.13 -0.20 -0.08 -0.35 0.21 -0.45 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.02 -0.02 -0.06 0.04 -0.00 -0.01 -0.01 0.01 0.07 0.09 -0.11 0.03 -0.01 0.04 0.13 -0.02 0.21 0.53 -0.40 -0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.01 -0.05 0.09 0.15 0.06 0.37 -0.23 0.48 0.00 -0.01 -0.00 -0.02 0.01 -0.03 0.01 0.04 0.04 -0.04 0.03 -0.01 -0.00 -0.02 0.04 0.20 0.24 -0.31 -0.16 0.03 -0.17 0.12 -0.02 0.20 0.38 -0.28 -0.10 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.05 -0.08 -0.03 -0.14 0.09 -0.18 -0.01 -0.04 -0.04 0.03 -0.04 0.06 0.14 0.49 0.47 0.02 -0.01 0.01 -0.00 -0.03 0.05 0.22 0.26 -0.34 -0.23 0.03 -0.26 -0.11 0.02 -0.18 -0.17 0.12 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.03 0.04 0.02 0.09 -0.06 0.12 -0.02 -0.03 -0.05 0.09 -0.09 0.14 0.14 0.48 0.46 -0.02 0.01 -0.01 -0.01 0.02 -0.05 -0.18 -0.22 0.28 0.32 -0.05 0.36 0.09 -0.02 0.15 0.15 -0.11 -0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.05 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.52 0.45 0.12 -0.50 0.47 -0.19 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.01 -0.04 0.05 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.52 0.46 0.12 0.49 -0.46 0.19 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.05 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 -0.00 -0.21 0.67 -0.11 0.00 0.00 0.00 -0.00 0.00 -0.00 0.25 0.66 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.05 -0.00 0.21 -0.66 0.11 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.25 0.66 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 7 6 6 7 1 1 1 1 6 1 1 6 1 1 6 6 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 6 7 6 6 7 1 1 1 1 6 1 1 6 1 1 6 6 1 1 1 1 1 11.00931 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 136.11718 576.46758 2232.74082 2555.70264 1.0 6.2E-4 -9.4E-4 -6.3E-4 1.0 -0.00271 9.4E-4 0.00271 1.0 asymmetric 1 0.15025 0.03879 0.03389 3.13069 0.80831 0.70616 527343.4 51.91 62.18 190.64 222.74 386.00 439.29 550.42 704.45 792.86 852.03 907.60 994.83 1012.53 1029.34 1070.33 1091.41 1179.43 1211.31 1242.51 1262.46 1293.00 1305.43 1347.87 1385.14 1409.27 1426.72 1481.02 1506.73 1527.43 1568.45 1593.39 1646.55 1658.21 1687.30 1740.37 1789.27 1814.89 1849.91 1868.23 1881.73 1916.97 1944.99 2077.88 2086.62 2093.02 2118.72 2137.74 2144.34 2258.80 2383.14 3419.01 4293.72 4324.74 4346.83 4369.02 4417.11 4436.41 4443.50 4455.16 4755.19 4784.43 5301.75 5305.40 0.200854 0.210036 0.210980 0.165343 -408.315257 -408.306076 -408.305131 -408.350768 131.799 36.063 96.051 0.000 0.000 0.000 0.889 2.981 40.637 0.889 2.981 29.577 130.022 30.101 25.837 1 0.594 1.982 5.464 2 0.595 1.980 5.106 3 0.613 1.921 2.909 4 0.620 1.897 2.612 5 0.673 1.731 1.607 6 0.696 1.664 1.388 7 0.752 1.507 1.029 8 0.845 1.273 0.685 9 0.906 1.137 0.542 10 0.950 1.048 0.463 0.886234e-76 -76.052451 -175.117241 0.215832e+17 16.334116 37.610693 0.218684e-89 -89.660182 -206.450199 1 0.573673e+01 0.758665 1.746890 2 0.478614e+01 0.679986 1.565724 3 0.153763e+01 0.186853 0.430244 4 0.130795e+01 0.116591 0.268461 5 0.720987e+00 -0.142072 -0.327134 6 0.620998e+00 -0.206910 -0.476428 7 0.471769e+00 -0.326271 -0.751266 8 0.338758e+00 -0.470110 -1.082468 9 0.284487e+00 -0.545937 -1.257066 10 0.254171e+00 -0.594874 -1.369748 0.532581e+03 2.726386 6.277735 1 0.625848e+01 0.796469 1.833938 2 0.531219e+01 0.725273 1.670004 3 0.211688e+01 0.325697 0.749945 4 0.190026e+01 0.278814 0.641992 5 0.137740e+01 0.139059 0.320194 6 0.129727e+01 0.113030 0.260261 7 0.118743e+01 0.074610 0.171795 8 0.110395e+01 0.042950 0.098896 9 0.107527e+01 0.031517 0.072570 10 0.106089e+01 0.025672 0.059113 0.100000e+01 0.000000 0.000000 0.624199e+08 7.795323 17.949395 0.649243e+06 5.812407 13.383563 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8078 0.0316 -1.7938 7.0403 -55.3602 -54.6887 -68.1513 0.1600 1.4829 -1.1164 4.0398 4.7113 -8.7512 0.1600 1.4829 -1.1164 -65.0866 1.0662 -11.2445 -31.1523 -2.0052 -7.4817 -5.0752 0.5032 -1.6554 1.5253 -1600.3880 -398.8579 -220.6728 -1.6061 45.5542 1.1505 -4.6314 -6.6570 -2.4760 -321.8255 -330.3131 -107.6876 -6.2386 3.5775 0.8535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -408.5161113 1.402E-9 3.314E-6 0.2008545 0.2100357 -408.3060756 -408.3051314 -408.3507683 2.8002979,3.4459723,-6.2462702,0.2239227,-1.7553184,1.110039 C01 [X(C7H13B1N2)] 2.6227948 0.0487208 -0.8891883 0.3469392 -0.0041106 0.0865579 0.0064874 0.2798775 0.000007 0.3038684 -0.0137648 0.2212676 0.69659 0.008625 -0.2311077 0.0172291 0.3213893 0.0075201 -0.3747083 0.020778 0.2418237 -0.4660355 0.1153473 0.0763745 -0.2006334 -0.451197 0.0638206 0.0911922 -0.0687763 -0.2060864 0.0591399 -0.19731 -0.0833133 -0.0669126 0.0895203 0.0292917 -0.0738925 0.1002377 -0.0681705 0.0712017 0.2142012 -0.0395476 0.0809465 0.0995704 0.0092685 -0.0620128 -0.0628564 -0.0861707 -0.4541653 -0.1328772 0.0449705 0.1741241 -0.453223 -0.1125566 0.1188977 0.0148668 -0.2083981 0.2682522 0.016704 0.0336409 -0.0015739 0.3047141 0.0136467 0.0373121 0.0114156 0.2507594 0.0738098 -0.0142827 0.0348953 -0.0202456 0.0847269 -0.0013613 0.0385072 -0.0003399 0.1659224 0.0748531 0.0072411 0.0370929 0.0122649 0.0871605 -0.016266 0.0422024 -0.0176878 0.1630868 0.267051 -0.0141611 0.0260578 -0.0078948 0.3133889 -0.0009531 0.0376556 -0.0008753 0.2421016 -0.1401101 0.0866098 -0.1009511 0.0802244 -0.106644 0.0259616 -0.1346318 0.0627296 -0.0138254 -0.0520694 -0.1581324 0.0196227 -0.145311 -0.199923 0.0351493 0.0235388 0.0836233 -0.0090285 -0.0773313 0.0575683 0.0941351 0.0321085 0.0062008 -0.0643884 0.0649198 -0.0882743 -0.0962671 -0.2075064 -0.0660557 -0.105298 -0.0206999 -0.1293749 -0.0682063 -0.1602679 -0.0389878 0.0379278 -0.0555895 0.0839121 0.0811034 0.0741604 -0.0548428 -0.0723542 0.0981494 -0.1220026 -0.1447249 0.0011492 -0.0201934 0.0221591 -0.0125647 -0.1460532 0.1129841 0.0216829 0.1281103 -0.0305877 0.1370236 -0.0478232 -0.0324394 0.0113864 0.0706594 0.0443324 0.0324597 -0.0145912 0.1262817 0.1368607 0.0298722 0.0390765 -0.0755294 0.0903304 0.0373691 -0.0061978 0.0321093 0.1468536 -0.1097037 -0.0705952 -0.0861893 -0.0839179 -0.0602102 -0.0695056 -0.1522455 -0.0880498 -0.0640267 -0.0805253 0.0119157 0.0801522 0.0427921 0.0121502 -0.0098998 0.1294197 0.0173944 -0.0964103 -0.025307 -0.0252335 0.1146308 -0.0071591 0.0019152 -0.0307406 0.0610914 -0.0024979 -0.1710231 -0.1792923 0.1203744 -0.0877593 0.1071318 -0.0690923 0.0464117 -0.0780615 0.0320968 0.0157738 -0.2852346 -0.0015961 -0.0238642 0.0035866 -0.0910435 0.0204693 -0.0588791 0.0153423 -0.4170793 120.1408826|1.1402458|97.124606|-9.9397538|1.5994719|78.3763676 -0.000006798 0.000007106 -0.000004657 0.000009883 0.000009222 0.000002578 -0.000000180 -0.000003059 0.000001893 -0.000000343 -0.000000937 -0.000002144 0.000000928 -0.000000348 0.000002624 -0.000000499 -0.000003558 -0.000001805 0.000001368 -0.000000377 0.000000471 0.000000478 -0.000000783 0.000001754 0.000000567 -0.000000939 0.000002280 -0.000002683 0.000000143 -0.000003060 -0.000003019 0.000001337 0.000009558 0.000001682 -0.000002755 -0.000000576 0.000001436 0.000000814 0.000001006 -0.000006693 -0.000003164 -0.000003180 -0.000001328 0.000001054 -0.000000902 -0.000000446 0.000000298 -0.000002187 0.000007463 -0.000004333 0.000004851 0.000001004 0.000000002 -0.000003204 -0.000001940 0.000001032 -0.000002552 -0.000000748 -0.000001708 0.000000414 -0.000000267 -0.000000122 -0.000003119 -0.000000941 0.000004437 -0.000003257 0.000001076 -0.000003362 0.000003215 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:-1.3807,-.0381,.9385;.0888,.0014,.2899;.8826,1.0714,.103;2.118,.7145,-.4034;2.091,-.635,-.5433;.84,-1.0382,-.1158;.565,2.0085,.3187;2.898,1.4362,-.6234;2.8427,-1.3266,-.9095;.4833,-1.986,-.099;-2.2757,1.2843,.5132;-1.7252,2.1715,.1427;-2.8556,1.6393,1.3822;-2.2667,-1.3134,.3599;-1.8055,-1.7783,-.5362;-2.4257,-2.1328,1.0796;-3.2416,.7388,-.5495;-3.5989,-.67,-.0683;-4.1513,-1.2518,-.8262;-4.2636,-.584,.8096;-2.7229,.6634,-1.5242;-4.1318,1.3702,-.715;-1.1405,-.1003,2.1528; Gaussian 16 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 63 C1[X(C7H13BN2)] RwB97XD 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 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:-1.3807,-.0381,.9385;.0888,.0014,.2899;.8826,1.0714,.103;2.118,.7145,-.4034;2.091,-.635,-.5433;.84,-1.0382,-.1158;.565,2.0085,.3187;2.898,1.4362,-.6234;2.8427,-1.3266,-.9095;.4833,-1.986,-.099;-2.2757,1.2843,.5132;-1.7252,2.1715,.1427;-2.8556,1.6393,1.3822;-2.2667,-1.3134,.3599;-1.8055,-1.7783,-.5362;-2.4257,-2.1328,1.0796;-3.2416,.7388,-.5495;-3.5989,-.67,-.0683;-4.1513,-1.2518,-.8262;-4.2636,-.584,.8096;-2.7229,.6634,-1.5242;-4.1318,1.3702,-.715;-1.1405,-.1003,2.1528; chk=81_H.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 11 12 14 12 12 14 1 1 1 1 12 1 1 12 1 1 12 12 1 1 1 1 1 11.0093053 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 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 1 1 0 1 1 0 0 1 1 1 1 1 2.7500000 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 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 555 A 492 A 492 731 555 37 37 514.3109553130 23 23 23 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 -0.0153869037 0.000000 1.606769 0.000000 2.655489 1.345358 0.000000 3.822113 2.259912 1.382045 0.000000 3.821663 2.260116 2.188486 1.356997 0.000000 2.654006 1.345272 2.121330 2.188192 1.382147 0.000000 2.891069 2.063032 1.012730 2.146566 3.171695 3.089806 0.000000 4.787544 3.283992 2.173146 1.085138 2.224252 3.258161 2.580330 0.000000 4.786723 3.284220 3.258426 2.224317 1.085124 2.173401 4.221299 2.778144 0.000000 2.888850 2.063153 3.089966 3.171470 2.146551 1.012865 4.017121 4.221084 2.580417 0.000000 1.652466 2.699340 3.191914 4.524322 4.885472 3.936693 2.937931 5.299207 5.919333 4.322250 0.000000 2.373633 2.832228 2.830627 4.146250 4.786465 4.116975 2.302684 4.743554 5.848868 4.713890 1.107835 0.000000 2.277229 3.541937 3.991618 5.364750 5.774850 4.803234 3.601032 6.096504 6.820484 5.146379 1.103448 1.759920 0.000000 1.657137 2.698483 3.958693 4.890950 4.501803 3.155016 4.365184 5.933081 5.264771 2.868056 2.602213 3.533351 3.179646 0.000000 2.320249 2.727234 3.969254 4.650385 4.060813 2.779070 4.548585 5.697657 4.684955 2.339407 3.271374 4.008514 4.057485 1.109939 0.000000 2.345187 3.391338 4.708045 5.563518 5.027785 3.645891 5.164654 6.631768 5.688833 3.142136 3.467037 4.460451 3.808609 1.102156 1.766694 0.000000 2.506143 3.512799 4.188726 5.361691 5.506736 4.472767 4.105590 6.179493 6.435351 4.637079 1.536211 2.198026 2.166040 2.447215 2.897995 3.400892 0.000000 2.516621 3.765365 4.810986 5.891756 5.709839 4.454450 4.966064 6.852278 6.529375 4.289206 2.430717 3.410175 2.826578 1.540137 2.159543 2.198644 1.530986 0.000000 3.501940 4.560075 5.621448 6.584071 6.279113 5.046162 5.846657 7.547098 6.994863 4.748418 3.426927 4.306238 3.861968 2.227646 2.421607 2.717749 2.206024 1.103668 0.000000 2.936910 4.422172 5.451850 6.624395 6.497217 5.206679 5.502433 7.577775 7.348841 5.032271 2.744148 3.805382 2.693258 2.172886 3.046240 2.418534 2.154443 1.104500 1.770464 0.000000 2.891159 3.410989 3.976687 4.969285 5.081534 4.192103 4.001978 5.744815 5.942522 4.396660 2.176371 2.459382 3.068820 2.768728 2.789240 3.832411 1.106693 2.159871 2.489071 3.062133 0.000000 3.505157 4.549397 5.089509 6.291903 6.540192 5.556885 4.851397 7.030715 7.480250 5.739605 2.227376 2.677654 2.469793 3.440282 3.918773 4.289833 1.103882 2.205563 2.624386 2.482112 1.771840 0.000000 1.239321 2.234244 3.109230 4.220911 4.242358 3.154201 3.274021 5.135921 5.171808 3.356076 2.427736 3.089149 2.561490 2.440108 3.238580 2.633380 3.524333 3.361751 4.389212 3.433855 4.075225 4.397087 0.000000 C7H13BN2 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 0 122.8993 AuxInfo=1/0/N:17,18,11,14,4,5,2,1,3,6/E:(1,2)(3,4)(5,6)(9,10)/CRV:5.3,6.3,7.3,8.4/rA:23nB4C3NC3C3NHHHHCHHCHHCCHHHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;s1;s11;s11;s1;s14;s14;s11;s14s17;s18;s18;s17;s17;s1;/rC:.6882,.0136,.8554;-.823,.0132,.3096;-1.6435,-1.0403,.1453;-2.9056,-.6521,-.2627;-2.8686,.7007,-.3621;-1.5852,1.0745,-.0104;-1.3254,-1.9877,.3092;-3.7093,-1.3566,-.4503;-3.6335,1.413,-.6536;-1.2143,2.0168,.011;1.5321,-1.3056,.328;.9445,-2.1735,-.0306;2.1655,-1.6954,1.1432;1.5507,1.2955,.2565;1.0355,1.7946,-.5905;1.771,2.0895,.9885;2.4302,-.7384,-.7818;2.8405,.6497,-.2831;3.3477,1.2485,-1.0592;3.5629,.5274,.5434;1.8466,-.6255,-1.7153;3.2975,-1.3752,-1.0284;.5334,.0398,2.0848; 3.1306898 0.8083075 0.7061624 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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -408.744808948733 -408.847351801142 -0.102542852409 -408.953572470880 -0.106220669738 -408.953762531597 -0.000190060717 -408.953792256382 -0.000029724784 -408.953794442137 -0.000002185755 -408.953794637028 -0.000000194891 -408.953794651423 -0.000000014395 -408.953794654296 -0.000000002872 -408.953794654562 -0.000000000266 -408.953794654562 -0.000000000000 -408.953794655 11 4.065505837422e+02 -1.977610365827e+03 6.478104190207e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572235872 LenY= 1571927292 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. PT2408.500S 2024-09-21T23:14:06.000 -14.51818 -14.51805 -10.36432 -10.35537 -10.35460 -10.24157 -10.24059 -10.21953 -10.21906 -6.75249 -1.17106 -1.03453 -0.89634 -0.86248 -0.77931 -0.75740 -0.74122 -0.70708 -0.66811 -0.61343 -0.60447 -0.57481 -0.56380 -0.55438 -0.54513 -0.51081 -0.50411 -0.45523 -0.43008 -0.42613 -0.38015 -0.37539 -0.36659 -0.36148 -0.35152 -0.31819 -0.30893 0.06836 0.06863 0.08922 0.11165 0.12684 0.14310 0.14361 0.14607 0.15817 0.18446 0.19298 0.19418 0.19424 0.21348 0.21604 0.22907 0.22954 0.24290 0.24541 0.25206 0.26553 0.27149 0.28662 0.29799 0.30415 0.31191 0.31950 0.32776 0.33502 0.33680 0.34774 0.35099 0.35989 0.38223 0.38947 0.39474 0.40766 0.43271 0.43784 0.44480 0.45286 0.45837 0.46335 0.47059 0.48152 0.48298 0.49478 0.49688 0.50718 0.51727 0.52355 0.52417 0.52776 0.53369 0.53875 0.54198 0.54644 0.54858 0.55795 0.56727 0.57605 0.58226 0.59068 0.59558 0.60968 0.63306 0.64160 0.65336 0.67430 0.67844 0.69636 0.70410 0.70614 0.72659 0.73418 0.74119 0.75414 0.76632 0.76984 0.78237 0.79758 0.83368 0.85840 0.86707 0.88265 0.88968 0.90971 0.92478 0.93981 0.94946 0.96142 0.96869 0.97269 0.97685 0.98977 0.99306 1.00286 1.01330 1.01872 1.04374 1.05031 1.05358 1.07374 1.07933 1.09162 1.10975 1.11207 1.13972 1.14719 1.16130 1.17670 1.18884 1.19674 1.20358 1.21346 1.21542 1.23810 1.25097 1.25581 1.26677 1.27463 1.27923 1.29202 1.29471 1.31987 1.33512 1.33685 1.34598 1.36817 1.37283 1.37456 1.38020 1.38949 1.40967 1.41621 1.42771 1.43559 1.44361 1.46119 1.46803 1.48375 1.49739 1.50518 1.50788 1.53685 1.54234 1.55091 1.56264 1.57805 1.59152 1.59446 1.60743 1.61779 1.62746 1.63304 1.65600 1.67214 1.68272 1.71374 1.72337 1.73895 1.75383 1.76037 1.77627 1.78335 1.78635 1.79941 1.80392 1.81048 1.83569 1.85220 1.85733 1.88633 1.90510 1.91950 1.93468 1.94582 1.97738 2.00138 2.02681 2.04486 2.06851 2.11660 2.13264 2.15183 2.16420 2.19408 2.21049 2.22647 2.24744 2.27371 2.28252 2.30233 2.30837 2.32003 2.33813 2.37271 2.39526 2.42233 2.42477 2.43295 2.45666 2.47285 2.51755 2.54988 2.57054 2.58671 2.59450 2.60074 2.63050 2.63900 2.65699 2.66753 2.68808 2.70001 2.73853 2.75124 2.75913 2.77268 2.78231 2.79966 2.81401 2.82867 2.83702 2.84665 2.87996 2.89834 2.91368 2.94077 2.95503 2.96436 2.97859 2.99107 3.00559 3.01500 3.02666 3.03393 3.03874 3.04487 3.04591 3.06541 3.08231 3.08547 3.11338 3.11584 3.16011 3.16731 3.17791 3.18334 3.19747 3.19900 3.20782 3.21714 3.22387 3.24712 3.26139 3.27161 3.27405 3.27672 3.29867 3.29999 3.30543 3.31845 3.33825 3.34810 3.36094 3.36903 3.38185 3.38450 3.40077 3.40794 3.41091 3.42244 3.43882 3.46630 3.48545 3.50098 3.50964 3.52145 3.53519 3.55088 3.56726 3.57410 3.58550 3.60763 3.61156 3.62265 3.63777 3.64287 3.64656 3.67047 3.67909 3.68842 3.71152 3.71561 3.72339 3.74598 3.75398 3.75454 3.76804 3.78890 3.79425 3.81107 3.82777 3.82877 3.83439 3.85218 3.85446 3.86762 3.87489 3.89133 3.89332 3.89974 3.92418 3.93141 3.94298 3.96478 3.97926 3.98369 4.00256 4.00551 4.03329 4.03804 4.05149 4.06150 4.08040 4.08859 4.10336 4.12946 4.14122 4.15548 4.16587 4.18844 4.19771 4.19974 4.22156 4.23894 4.24711 4.25422 4.26700 4.28126 4.29114 4.30393 4.31290 4.32404 4.33365 4.34403 4.36544 4.36644 4.39191 4.40274 4.40494 4.41730 4.41992 4.43908 4.44399 4.46485 4.48654 4.48925 4.50025 4.53106 4.54053 4.54515 4.57676 4.59369 4.61471 4.63415 4.65074 4.66452 4.67792 4.70949 4.71699 4.75411 4.76641 4.77564 4.78817 4.78864 4.79639 4.83001 4.83955 4.84917 4.85732 4.87126 4.88642 4.91093 4.91791 4.93148 4.95344 4.96928 4.99751 4.99917 5.01663 5.04338 5.04478 5.04845 5.06403 5.07542 5.11350 5.12539 5.13687 5.14206 5.15554 5.19236 5.19989 5.24752 5.25720 5.29145 5.32582 5.32789 5.36244 5.41230 5.42164 5.43486 5.44585 5.46493 5.48974 5.50875 5.51383 5.52554 5.55389 5.57995 5.58148 5.60513 5.63298 5.63711 5.66037 5.67568 5.69362 5.71723 5.76900 5.78551 5.79421 5.80590 5.82973 5.83515 5.87181 5.92714 5.94801 5.95973 6.22713 6.36241 6.51521 6.73238 6.88590 6.99029 15.77684 22.98646 23.31388 23.51046 23.54295 23.56237 23.57203 23.63851 32.99032 33.03659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B C N C C N H H H H C H H C H H C C H H H H H 0.012973 0.151208 -0.097235 -0.072163 -0.071474 -0.100583 0.168696 0.157983 0.158234 0.170623 -0.290488 0.016441 0.064187 -0.303553 0.019252 0.063710 -0.107524 -0.114504 0.048277 0.060697 0.044417 0.055000 -0.034174 -0.00000 -6.6874 0.0239 -1.7529 6.9133 -55.7132 -55.0968 -68.5621 0.1564 1.6372 -1.1178 4.0775 4.6939 -8.7714 0.1564 1.6372 -1.1178 -65.2327 0.7906 -11.5846 -32.1875 -2.1844 -7.5227 -4.6911 0.7276 -1.7302 1.5898 -1612.4657 -408.1954 -228.7967 -2.3561 47.9046 1.0467 -4.3882 -6.4976 -2.6545 -324.5608 -333.9545 -109.9740 -6.5080 3.7915 1.2512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON08 GRUFOR 2024-09-21T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-408.9537947 RMSD=6.744e-09 Dipole=2.5766012,0.0505558,-0.8697574 Quadrupole=2.8122071,3.4329985,-6.2452056,0.225318,-1.8719009,1.1093628 PG=C01 [X(C7H13B1N2)] 0 -1.3807222194 -0.0380967936 0.9385342168 0 0.0887694341 0.0013545149 0.2898858562 0 0.8826041903 1.0713507785 0.1030093233 0 2.1180494057 0.7145397764 -0.4033606315 0 2.0910358283 -0.6349543811 -0.5432785186 0 0.8400422112 -1.0382320301 -0.1158291726 0 0.5649631993 2.0084691831 0.3187316739 0 2.8979721702 1.4362103397 -0.6234433182 0 2.8426716226 -1.326608854 -0.9095448073 0 0.4832950889 -1.9860418243 -0.0989642646 0 -2.2756758208 1.2843123017 0.5131686213 0 -1.725192347 2.1714714549 0.1427442185 0 -2.85557777 1.6393104445 1.382241047 0 -2.2667343155 -1.313370861 0.3599472966 0 -1.8054853606 -1.7783137499 -0.5361785134 0 -2.4257255371 -2.1328440818 1.0796237139 0 -3.2415939096 0.7387853941 -0.5495394118 0 -3.5989067058 -0.6699965953 -0.0683135691 0 -4.1512950195 -1.2517981406 -0.8262435243 0 -4.2635609702 -0.5840493727 0.8096205046 0 -2.7229011836 0.6633945563 -1.5242413151 0 -4.1318358119 1.3701588706 -0.7150425027 0 -1.1405365597 -0.1002740601 2.1527670772