Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 11-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 33 33 202 (5D, 7F) def2SVP 72 72 C1[X(C6H18BN)] C1[X(C6H18BN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 96.8819 0 1 AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.214,-.0096,-.7865;-2.7591,-.9851,-.4076;-2.7779,.9415,-.3744;-.6657,-.0039,-.2463;-.7581,-.2395,1.2319;-1.6564,.3054,1.5539;-.9907,-1.3067,1.3538;.0164,-1.1158,-.9816;.1711,-.749,-2.0059;-.7326,-1.9149,-1.0584;.411,.1669,2.1213;.1576,-.1105,3.1551;1.3556,-.3299,1.8679;.5747,1.2537,2.1123;1.3018,-1.6974,-.4068;2.11,-.9648,-.2904;1.134,-2.1885,.5622;1.6566,-2.4733,-1.101;-.1302,1.3503,-.5958;-.582,1.5871,-1.5701;-.5782,2.0495,.1243;1.3764,1.5478,-.68;1.8243,.9547,-1.4898;1.5616,2.6054,-.9187;1.9094,1.3222,.2521;-2.2189,.0107,-1.9663; /usr/local/CompChem/Gaussian/g16/g16 Output=90_H.log chk=90_H.chk Mem=12000MB NProc=8 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 2 3 4 26 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 1.18 1.18 1.6398 1.18 1.4997 1.4974 1.4976 1.0989 1.099 1.5241 1.099 1.098 1.5235 1.0999 1.097 1.0991 1.097 1.0993 1.0999 1.0998 1.0991 1.5218 1.0992 1.0999 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 3 4 26 4 26 26 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 105.4263 105.4121 105.3041 113.2895 113.2095 113.2009 105.1472 105.9574 119.0787 106.0275 108.8942 110.883 105.8997 105.313 118.8585 105.8832 111.1192 108.9092 107.7299 113.8946 111.9075 107.5304 106.9379 108.5215 113.9946 111.9781 107.6605 108.4972 107.4871 106.89 104.7421 106.0545 118.9673 106.0206 109.252 110.9342 111.9746 107.6659 114.0273 106.8823 108.4779 107.4772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 2 3 3 3 26 26 26 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 5 8 19 5 8 19 5 8 19 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 -51.6801 68.4207 -171.638 68.3199 -171.5793 -51.638 -171.6801 -51.5793 68.362 -37.0092 75.0093 -159.3125 -151.7761 -39.7576 85.9206 77.5882 -170.3933 -44.7151 74.6242 -37.2787 -159.5911 -170.6004 77.4967 -44.8157 -39.9605 -151.8633 85.8243 -36.8756 75.0054 -159.2438 -151.5463 -39.6652 86.0856 77.7737 -170.3453 -44.5945 -178.607 -59.4294 64.1192 60.9721 -179.8502 -56.3016 -55.3183 63.8593 -172.5921 -59.2838 64.3666 -178.4208 63.9584 -172.3912 -55.1786 -179.7824 -56.1321 61.0805 64.323 -178.4724 -59.3241 -55.7708 61.4338 -179.4179 -172.2963 -55.0918 64.0566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 202 A 326 210 433.3173288758 26 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 10 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00402 0.00463 0.00477 0.00480 0.00760 0.01502 0.03103 0.03302 0.03457 0.04182 0.04754 0.04801 0.04898 0.05188 0.05216 0.05477 0.05838 0.05852 0.05878 0.06015 0.06113 0.06398 0.06401 0.08957 0.09431 0.09483 0.10220 0.12254 0.12948 0.13004 0.14489 0.15528 0.15866 0.15895 0.15992 0.16000 0.16000 0.16000 0.16010 0.16020 0.16108 0.16256 0.17014 0.17374 0.20672 0.24418 0.26183 0.26186 0.29331 0.29530 0.29982 0.30671 0.31582 0.32821 0.33568 0.33689 0.33697 0.33698 0.33719 0.33756 0.33764 0.33783 0.33788 0.33800 0.33809 0.33856 0.33912 0.33965 0.34236 0.37774 0.57729 -6.99798920e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.31754 2.31755 3.15142 2.31754 2.82444 2.82439 2.82437 2.07594 2.07656 2.87762 2.07656 2.07594 2.87762 2.07852 2.07336 2.07723 2.07339 2.07723 2.07851 2.07594 2.07656 2.87762 2.07726 2.07852 2.07339 1.97081 1.84575 1.97083 1.84576 1.97080 1.84573 1.83674 1.83666 1.83670 1.97847 1.97842 1.97834 1.83890 1.85212 2.07500 1.84971 1.90024 1.93363 1.85202 1.83893 2.07508 1.84970 1.93354 1.90032 1.88135 1.98773 1.95465 1.87594 1.86579 1.89290 1.98759 1.95476 1.88134 1.89292 1.87601 1.86574 1.83889 1.85214 2.07497 1.84971 1.90025 1.93364 1.95469 1.88135 1.98756 1.86584 1.89293 1.87601 -0.89704 1.19743 -2.99146 1.19736 -2.99136 -0.89707 -2.99145 -0.89698 1.19731 -0.64134 1.31556 -2.77637 -2.63927 -0.68237 1.50889 1.35661 -2.96967 -0.77841 1.31505 -0.64181 -2.77702 -2.97015 1.35617 -0.77904 -0.68281 -2.63968 1.50830 -0.64171 1.31519 -2.77672 -2.63970 -0.68279 1.50848 1.35613 -2.97016 -0.77889 -3.11901 -1.03930 1.11659 1.06006 3.13977 -0.98753 -0.96748 1.11223 -3.01507 -1.03843 1.11747 -3.11814 1.11294 -3.01434 -0.96677 3.14046 -0.98683 1.06075 1.11607 -3.11944 -1.03976 -0.98802 1.05965 3.13933 -3.01556 -0.96789 1.11180 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00006 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00002 -0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00007 0.00003 -0.00015 -0.00002 0.00002 0.00006 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00004 -0.00004 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -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 -0.00004 -0.00004 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 2.31750 2.31752 3.15147 2.31750 2.82443 2.82438 2.82436 2.07594 2.07656 2.87761 2.07656 2.07594 2.87762 2.07852 2.07337 2.07723 2.07340 2.07723 2.07852 2.07595 2.07656 2.87762 2.07726 2.07852 2.07340 1.97080 1.84576 1.97082 1.84577 1.97079 1.84574 1.83674 1.83666 1.83670 1.97847 1.97842 1.97833 1.83890 1.85211 2.07499 1.84972 1.90025 1.93363 1.85201 1.83894 2.07506 1.84970 1.93354 1.90033 1.88134 1.98772 1.95466 1.87595 1.86579 1.89290 1.98758 1.95477 1.88133 1.89292 1.87602 1.86574 1.83889 1.85214 2.07496 1.84971 1.90026 1.93364 1.95469 1.88134 1.98756 1.86585 1.89293 1.87601 -0.89700 1.19746 -2.99143 1.19739 -2.99133 -0.89704 -2.99142 -0.89695 1.19734 -0.64138 1.31553 -2.77641 -2.63931 -0.68240 1.50884 1.35659 -2.96969 -0.77845 1.31499 -0.64188 -2.77711 -2.97022 1.35610 -0.77912 -0.68288 -2.63975 1.50821 -0.64171 1.31520 -2.77673 -2.63970 -0.68279 1.50847 1.35613 -2.97015 -0.77889 -3.11896 -1.03926 1.11663 1.06010 3.13981 -0.98749 -0.96745 1.11226 -3.01504 -1.03845 1.11745 -3.11815 1.11291 -3.01438 -0.96679 3.14044 -0.98685 1.06074 1.11607 -3.11945 -1.03976 -0.98803 1.05964 3.13933 -3.01557 -0.96791 1.11178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.000269 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.375799e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 2 3 4 26 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 1.2264 1.2264 1.6677 1.2264 1.4946 1.4946 1.4946 1.0985 1.0989 1.5228 1.0989 1.0985 1.5228 1.0999 1.0972 1.0992 1.0972 1.0992 1.0999 1.0985 1.0989 1.5228 1.0992 1.0999 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 3 4 26 4 26 26 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 112.9189 105.7537 112.9202 105.7542 112.9183 105.7527 105.2377 105.2327 105.2352 113.358 113.355 113.3504 105.361 106.1184 118.8888 105.9808 108.8756 110.7889 106.1127 105.3632 118.8931 105.9801 110.7838 108.8802 107.7933 113.8883 111.9934 107.4836 106.902 108.4552 113.8804 111.9998 107.7927 108.4565 107.4877 106.899 105.3605 106.1201 118.887 105.9803 108.8763 110.7893 111.9952 107.7932 113.879 106.905 108.457 107.4872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 26 26 26 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 5 8 19 5 8 19 5 8 19 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 -51.3964 68.6077 -171.3982 68.6037 -171.3922 -51.3981 -171.3973 -51.3933 68.6009 -36.7462 75.3761 -159.0742 -151.2193 -39.097 86.4528 77.7282 -170.1495 -44.5997 75.347 -36.7731 -159.1118 -170.1769 77.7029 -44.6358 -39.1222 -151.2423 86.419 -36.7674 75.3548 -159.0946 -151.2435 -39.1212 86.4294 77.7003 -170.1774 -44.6269 -178.706 -59.5475 63.9758 60.7369 179.8954 -56.5813 -55.4324 63.7262 -172.7505 -59.4979 64.0261 -178.6563 63.7668 -172.7092 -55.3916 179.9351 -56.5409 60.7767 63.9463 -178.731 -59.5737 -56.6094 60.7133 179.8706 -172.7787 -55.456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0229353054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 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AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.2391,-.0117,-.7936;-2.7369,-1.0456,-.3607;-2.7582,.9985,-.3309;-.6642,-.0033,-.2453;-.7595,-.2415,1.2271;-1.6614,.2957,1.551;-.9838,-1.3103,1.3493;.0141,-1.1125,-.9824;.1798,-.7433,-2.004;-.7381,-1.9086,-1.0668;.4058,.1713,2.1161;.1543,-.1062,3.1503;1.3533,-.321,1.8638;.5655,1.2588,2.1069;1.2943,-1.7033,-.4071;2.1058,-.9744,-.2885;1.1226,-2.1936,.5616;1.6471,-2.4807,-1.1007;-.1343,1.3502,-.5934;-.5834,1.5974,-1.565;-.5781,2.0471,.1311;1.3727,1.5497,-.6822;1.82,.9536,-1.4902;1.5581,2.6066,-.9241;1.9059,1.3265,.2503;-2.1657,.007,-2.0176; 0.000000 1.226390 0.000000 1.226396 2.044384 0.000000 1.667662 2.322862 2.322873 0.000000 2.514999 2.660337 2.821266 1.494631 0.000000 2.434230 2.571034 2.288769 2.076197 1.098538 0.000000 2.802567 2.463246 3.361870 2.086472 1.098866 1.754703 0.000000 2.514894 2.821183 3.544966 1.494603 2.497822 3.347911 2.543976 0.000000 2.802078 3.361396 3.803316 2.086375 3.402108 4.136143 3.594484 1.098868 0.000000 2.434322 2.288763 3.615740 2.076203 2.835790 3.544609 2.501198 1.098541 1.754699 0.000000 3.936446 4.182321 4.084461 2.598432 1.522769 2.146619 2.171206 3.376764 4.226494 3.970625 0.000000 4.614333 4.644216 4.671378 3.494428 2.133602 2.452761 2.447214 4.255791 5.193634 4.672211 1.099904 0.000000 4.479174 4.711989 4.843766 2.935935 2.208116 3.092941 2.589449 3.243576 4.063941 3.934866 1.097177 1.771639 0.000000 4.230001 4.722796 4.130044 2.939039 2.186515 2.489097 3.094299 3.933322 4.588768 4.669538 1.099225 1.766666 1.782042 0.000000 3.936518 4.084768 4.871187 2.598468 3.004299 4.070166 2.903307 1.522772 2.171148 2.146683 3.266568 4.062725 2.659202 3.952932 0.000000 4.478819 4.843686 5.248998 2.935549 3.323252 4.380408 3.512894 2.208036 2.589528 3.092941 3.159857 4.048118 2.371829 3.619041 1.097193 0.000000 4.230608 4.130834 5.103525 2.939547 2.792051 3.863332 2.416029 2.186595 3.094281 2.489017 2.919392 3.463515 2.292447 3.823237 1.099223 1.782067 0.000000 4.614397 4.671856 5.666003 3.494424 4.027936 5.068084 3.780715 2.133595 2.446873 2.453092 4.349927 5.092917 3.679516 5.044034 1.099903 1.771697 1.766629 0.000000 2.514927 3.544984 2.660290 1.494593 2.497771 2.835928 3.402079 2.497681 2.543849 3.347914 3.003885 4.027426 3.323295 2.791035 3.376358 3.242647 3.933476 4.255141 0.000000 2.434282 3.615682 2.571282 2.076160 3.347967 3.544902 4.136270 2.835580 2.500855 3.544653 4.069816 5.067666 4.380472 3.862339 3.970101 3.933893 4.669553 4.671349 1.098542 0.000000 2.802295 3.803552 2.462905 2.086464 2.544077 2.501499 3.594622 3.402072 3.594373 4.136252 2.902984 3.780116 3.512974 2.415183 4.226284 4.063080 4.589242 5.193219 1.098870 1.754703 0.000000 3.936447 4.871078 4.182265 2.598378 3.376460 3.970559 4.226095 3.003926 2.903146 4.069870 3.265818 4.349097 3.159505 2.918060 3.265627 2.657763 3.952477 4.061358 1.522772 2.146634 2.171218 0.000000 4.230103 5.102726 4.722933 2.938810 3.932702 4.669238 4.587960 2.790718 2.415346 3.862109 3.951891 5.043000 3.618272 3.821743 2.916971 2.289731 3.821137 3.460602 2.186551 2.489322 3.094358 1.099239 0.000000 4.614252 5.665896 4.644164 3.494381 4.255705 4.672431 5.193431 4.027290 3.779885 5.067554 4.062203 5.092226 4.047911 3.462464 4.348805 3.677942 5.043659 5.091066 2.133603 2.452614 2.447373 1.099903 1.766711 0.000000 4.479088 5.249373 4.711637 2.935925 3.243099 3.934474 4.063393 3.323802 3.513674 4.380903 2.658217 3.678403 2.371338 2.290866 3.160119 2.371607 3.619622 4.048091 2.208019 3.092893 2.589182 1.097193 1.782086 1.771691 0.000000 1.226390 2.044395 2.044377 2.322846 3.545038 3.615656 3.803741 2.660174 2.462584 2.571247 4.871086 5.665954 5.249416 5.102753 4.182140 4.711467 4.723055 4.643911 2.821141 2.288648 3.361496 4.084539 4.130391 4.671212 4.843861 0.000000 C6H18BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.3311,.0004,.0014;-2.6649,-.0364,-1.1782;-2.6639,-1.0028,.6234;-.6635,.0001,.0003;-.2714,-1.1545,-.8641;-1.0139,-1.9375,-.6581;-.449,-.8341,-1.9001;-.2709,1.3257,-.5676;-.4478,2.0628,.2279;-1.0136,1.5392,-1.3484;1.1235,-1.7463,-.7129;1.224,-2.5612,-1.4448;1.9329,-1.0305,-.9033;1.2773,-2.1891,.2814;1.1239,1.49,-1.1561;1.9333,1.2959,-.4413;1.277,.8509,-2.0372;1.2251,2.5315,-1.4951;-.2699,-.171,1.4319;-1.0117,.3989,2.0078;-.4472,-1.2284,1.6729;1.1256,.2557,1.8673;1.2795,1.3381,1.7527;1.2271,.0299,2.9389;1.9342,-.2677,1.3419;-2.6635,1.0406,.5595; 1.8095338 1.6868161 1.6864689 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= 210 210 210 210 210 MxSgAt= 26 MxSgA2= 26. 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= 210 210 210 210 210 MxSgAt= 26 MxSgA2= 26. 1 2.16006135e+00 -1.19624248e-02 -1.04763567e-02 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 5 1 1 7 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 6 1 1 1 1 0.001736595 -0.000204692 0.000895220 -0.004424770 -0.020267122 0.010342905 -0.004773511 0.019830805 0.010962310 0.002784573 -0.000105525 0.002467969 -0.000362249 0.000207640 -0.001357139 0.000226685 -0.000235408 -0.000151142 0.000028669 0.000088219 0.000000910 -0.000424978 0.000874681 0.000691540 0.000430138 -0.000097804 0.000111066 -0.000315330 -0.000101984 0.000125038 -0.000740149 -0.000098206 -0.000898855 -0.000012009 0.000003502 -0.000074984 0.000088320 -0.000002736 0.000029570 0.000117257 0.000075095 0.000008533 -0.000450336 -0.000070716 -0.000557129 -0.000069869 0.000015777 -0.000019812 -0.000060375 0.000096009 -0.000014826 0.000113750 -0.000058950 0.000030395 -0.001908492 -0.001066957 -0.000811797 0.001031522 0.000604511 0.000723092 0.000037486 -0.000153897 -0.000033875 0.000116880 0.000303527 -0.000392042 0.000040849 -0.000085678 0.000049630 0.000111283 0.000024555 0.000000283 -0.000209755 0.000019379 0.000013597 0.006887815 0.000405974 -0.022140458 0.022140458 0.004589093 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -318.753938001079 -318.753938942641 -0.000000941562 -318.753938993566 -0.000000050925 -318.753938995219 -0.000000001653 -318.753938995587 -0.000000000368 -318.753938995605 -0.000000000018 -318.753938995605 -0.000000000000 -318.753938996 7 3.145553739224e+02 -1.599646712504e+03 5.333997476556e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770986 LenY= 1572726445 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 /usr/local/CompChem/Gaussian/g16/l716.exe) PT1516.500S 2024-09-11T14:20:03.000 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 24 25 26 B H H N C H H C H H C H H H C H H H C H H C H H H H -0.165758 -0.087906 -0.087964 -0.374787 0.044248 0.080327 0.054136 0.045211 0.054067 0.079875 -0.048549 0.052347 0.037501 0.047911 -0.048542 0.037535 0.048084 0.051960 0.044055 0.080465 0.054177 -0.047979 0.047898 0.052081 0.037813 -0.088204 -0.00000 -14.51057 -10.34170 -10.34169 -10.34165 -10.30979 -10.30979 -10.30974 -6.78570 -1.05905 -0.87400 -0.87399 -0.84033 -0.74314 -0.74314 -0.66839 -0.62423 -0.59605 -0.59602 -0.52717 -0.52353 -0.52352 -0.50619 -0.49831 -0.49830 -0.47423 -0.46722 -0.46719 -0.44144 -0.42761 -0.42760 -0.38673 -0.34286 -0.34286 0.11544 0.14156 0.14926 0.14928 0.17608 0.17610 0.18046 0.20279 0.20280 0.20329 0.20728 0.22818 0.22821 0.23243 0.25497 0.25502 0.27197 0.27202 0.27337 0.28691 0.28693 0.30611 0.33210 0.35023 0.35024 0.43764 0.44211 0.44212 0.48237 0.50871 0.50876 0.52321 0.52456 0.52463 0.59466 0.59467 0.59690 0.61529 0.65707 0.65718 0.69943 0.70189 0.70192 0.72332 0.72333 0.72747 0.74405 0.75385 0.75701 0.75705 0.76057 0.76062 0.76149 0.77538 0.78316 0.78321 0.80610 0.80611 0.81394 0.81894 0.81897 0.85719 0.85724 0.86395 0.93121 0.97645 0.97918 0.97923 1.03438 1.03441 1.09130 1.11868 1.18151 1.18163 1.23561 1.23565 1.31505 1.35942 1.35954 1.36382 1.43440 1.43444 1.43888 1.55422 1.55424 1.57334 1.57337 1.59160 1.60222 1.62315 1.62486 1.62494 1.64416 1.64418 1.65874 1.77708 1.77712 1.80154 1.82698 1.82705 1.84094 1.85982 1.85984 1.86000 1.88596 1.88602 1.89435 1.91233 1.92662 1.92671 1.94742 1.97272 1.97275 1.97560 2.01763 2.01768 2.02456 2.06102 2.06108 2.07780 2.09807 2.09816 2.11735 2.12294 2.12300 2.17378 2.17438 2.17444 2.28876 2.28879 2.34592 2.34596 2.35632 2.40267 2.42345 2.42349 2.48581 2.51398 2.51400 2.55956 2.57801 2.58693 2.58702 2.59696 2.62978 2.62981 2.63033 2.70910 2.70912 2.75711 2.75712 2.77552 2.79587 2.79589 2.92756 2.93129 2.93133 2.99669 3.03295 3.03300 3.03747 3.06085 3.08893 3.08906 3.11608 3.17552 3.17556 3.26897 3.26899 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 24 25 26 B H H N C H H C H H C H H H C H H H C H H C H H H H -0.093539 -0.104588 -0.104597 -0.378443 0.044306 0.077444 0.053445 0.044270 0.053445 0.077437 -0.049987 0.051890 0.037310 0.047521 -0.049900 0.037277 0.047506 0.051882 0.044370 0.077423 0.053454 -0.050110 0.047586 0.051897 0.037304 -0.104602 -0.00000 2.11132733e+00 -4.05490579e-04 -1.27966300e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3665 -0.0010 -0.0033 5.3665 -70.9607 -52.5105 -52.5114 0.0029 0.0109 0.0005 -12.2998 6.1503 6.1495 0.0029 0.0109 0.0005 60.2979 0.6803 3.3090 9.6574 -0.0075 -0.0249 9.6605 -0.6879 -3.3334 -0.0006 -757.0740 -466.4990 -466.3148 0.0183 0.0743 2.5286 0.0020 0.0697 0.0088 -199.4578 -199.4311 -155.4757 -0.0015 0.0106 -2.5042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -318.753939 4.864E-9 1.304E-5 -7.6619781,4.5714861,3.090492,-0.0656303,-4.2586016,-0.0227961 C01 [X(C6H18B1N1)] 1.9939366 0.0106995 0.6941233 0.000006594 -0.000001797 0.000005701 -0.000001710 -0.000003257 0.000002732 0.000000830 0.000001437 0.000002688 -0.000001015 0.000006370 0.000006591 0.000009086 -0.000004279 -0.000040650 0.000000518 -0.000001041 0.000000477 -0.000004622 0.000000073 0.000003181 -0.000020493 0.000001025 -0.000004698 0.000001553 -0.000005020 0.000002495 0.000001749 0.000002131 0.000005974 -0.000011270 -0.000015068 0.000024319 -0.000002087 -0.000004779 -0.000001445 0.000014864 -0.000018426 -0.000019671 0.000019679 0.000010809 -0.000014501 0.000007299 -0.000009094 -0.000020546 0.000005526 0.000014215 -0.000005685 -0.000014576 0.000050061 0.000046012 -0.000000594 0.000004563 -0.000002336 -0.000007854 -0.000023356 0.000001739 -0.000001443 -0.000001613 -0.000001105 -0.000003219 0.000006768 -0.000015662 -0.000006015 0.000022349 0.000008084 0.000000920 -0.000024412 0.000008592 0.000000795 0.000000552 0.000001207 0.000007054 -0.000010259 0.000009101 -0.000001569 0.000002045 -0.000002595 96.8819 AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.2391,-.0117,-.7936;-2.7369,-1.0456,-.3607;-2.7582,.9985,-.3309;-.6642,-.0033,-.2453;-.7595,-.2415,1.2271;-1.6614,.2957,1.551;-.9838,-1.3103,1.3493;.0141,-1.1125,-.9824;.1798,-.7433,-2.004;-.7381,-1.9086,-1.0668;.4058,.1713,2.1161;.1543,-.1062,3.1503;1.3533,-.321,1.8638;.5655,1.2588,2.1069;1.2943,-1.7033,-.4071;2.1057,-.9744,-.2885;1.1226,-2.1936,.5616;1.6471,-2.4807,-1.1007;-.1343,1.3502,-.5934;-.5834,1.5974,-1.565;-.5781,2.0471,.1311;1.3727,1.5497,-.6822;1.82,.9536,-1.4902;1.5581,2.6066,-.9241;1.9059,1.3265,.2503;-2.1657,.007,-2.0176; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 72 C1[X(C6H18BN)] 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 0 0 0 96.8819 AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.2391,-.0117,-.7936;-2.7369,-1.0456,-.3607;-2.7582,.9985,-.3309;-.6642,-.0033,-.2453;-.7595,-.2415,1.2271;-1.6614,.2957,1.551;-.9838,-1.3103,1.3493;.0141,-1.1125,-.9824;.1798,-.7433,-2.004;-.7381,-1.9086,-1.0668;.4058,.1713,2.1161;.1543,-.1062,3.1503;1.3533,-.321,1.8638;.5655,1.2588,2.1069;1.2943,-1.7033,-.4071;2.1058,-.9744,-.2885;1.1226,-2.1936,.5616;1.6471,-2.4807,-1.1007;-.1343,1.3502,-.5934;-.5834,1.5974,-1.565;-.5781,2.0471,.1311;1.3727,1.5497,-.6822;1.82,.9536,-1.4902;1.5581,2.6066,-.9241;1.9059,1.3265,.2503;-2.1657,.007,-2.0176; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "90_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 R24 R25 1 1 1 1 4 4 4 5 5 5 8 8 8 11 11 11 15 15 15 19 19 19 22 22 22 2 3 4 26 5 8 19 6 7 11 9 10 15 12 13 14 16 17 18 20 21 22 23 24 25 1.2264 1.2264 1.6677 1.2264 1.4946 1.4946 1.4946 1.0985 1.0989 1.5228 1.0989 1.0985 1.5228 1.0999 1.0972 1.0992 1.0972 1.0992 1.0999 1.0985 1.0989 1.5228 1.0992 1.0999 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 6 6 7 4 4 4 9 9 10 5 5 5 12 12 13 8 8 8 16 16 17 4 4 4 20 20 21 19 19 19 23 23 24 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 3 4 26 4 26 26 5 8 19 8 19 19 6 7 11 7 11 11 9 10 15 10 15 15 12 13 14 13 14 14 16 17 18 17 18 18 20 21 22 21 22 22 23 24 25 24 25 25 112.9189 105.7537 112.9202 105.7542 112.9183 105.7527 105.2377 105.2327 105.2352 113.358 113.355 113.3504 105.361 106.1184 118.8888 105.9808 108.8756 110.7889 106.1127 105.3632 118.8931 105.9801 110.7838 108.8802 107.7933 113.8883 111.9934 107.4836 106.902 108.4552 113.8804 111.9998 107.7927 108.4565 107.4877 106.899 105.3605 106.1201 118.887 105.9803 108.8763 110.7893 111.9952 107.7932 113.879 106.905 108.457 107.4872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 2 3 3 3 26 26 26 1 1 1 8 8 8 19 19 19 1 1 1 5 5 5 19 19 19 1 1 1 5 5 5 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 9 9 9 10 10 10 4 4 4 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 5 8 19 5 8 19 5 8 19 6 7 11 6 7 11 6 7 11 9 10 15 9 10 15 9 10 15 20 21 22 20 21 22 20 21 22 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 23 24 25 23 24 25 23 24 25 -51.3964 68.6077 -171.3982 68.6037 -171.3922 -51.3981 -171.3973 -51.3933 68.6009 -36.7462 75.3761 -159.0742 -151.2193 -39.097 86.4528 77.7282 -170.1495 -44.5997 75.347 -36.7731 -159.1118 -170.1769 77.7029 -44.6358 -39.1222 -151.2423 86.419 -36.7674 75.3548 -159.0946 -151.2435 -39.1212 86.4294 77.7003 -170.1774 -44.6269 -178.706 -59.5475 63.9758 60.7369 179.8954 -56.5813 -55.4324 63.7262 -172.7505 -59.4979 64.0261 -178.6563 63.7668 -172.7092 -55.3916 179.9351 -56.5409 60.7767 63.9463 -178.731 -59.5737 -56.6094 60.7133 179.8706 -172.7787 -55.456 63.7013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00301 0.00327 0.00386 0.00675 0.00708 0.00729 0.01107 0.03302 0.03718 0.03734 0.03974 0.04028 0.04054 0.04102 0.04116 0.04135 0.04366 0.04381 0.04652 0.04670 0.04722 0.05174 0.06192 0.06263 0.07997 0.08025 0.08035 0.09618 0.11679 0.11709 0.12031 0.12168 0.12199 0.12252 0.13698 0.13895 0.14767 0.14822 0.14860 0.15862 0.16065 0.16189 0.17878 0.18057 0.20327 0.21563 0.21578 0.22129 0.27224 0.27345 0.29942 0.30080 0.30254 0.31276 0.33183 0.33350 0.34538 0.34597 0.34605 0.34640 0.34643 0.34653 0.34743 0.34914 0.34934 0.34952 0.35144 0.35157 0.35255 0.36149 0.36515 0.46168 Angle between quadratic step and forces= 70.26 degrees. 1 2 3 0.00150116 0.00000229 0.00000000 0.00000216 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.31754 2.31755 3.15142 2.31754 2.82444 2.82439 2.82437 2.07594 2.07656 2.87762 2.07656 2.07594 2.87762 2.07852 2.07336 2.07723 2.07339 2.07723 2.07851 2.07594 2.07656 2.87762 2.07726 2.07852 2.07339 1.97081 1.84575 1.97083 1.84576 1.97080 1.84573 1.83674 1.83666 1.83670 1.97847 1.97842 1.97834 1.83890 1.85212 2.07500 1.84971 1.90024 1.93363 1.85202 1.83893 2.07508 1.84970 1.93354 1.90032 1.88135 1.98773 1.95465 1.87594 1.86579 1.89290 1.98759 1.95476 1.88134 1.89292 1.87601 1.86574 1.83889 1.85214 2.07497 1.84971 1.90025 1.93364 1.95469 1.88135 1.98756 1.86584 1.89293 1.87601 -0.89704 1.19743 -2.99146 1.19736 -2.99136 -0.89707 -2.99145 -0.89698 1.19731 -0.64134 1.31556 -2.77637 -2.63927 -0.68237 1.50889 1.35661 -2.96967 -0.77841 1.31505 -0.64181 -2.77702 -2.97015 1.35617 -0.77904 -0.68281 -2.63968 1.50830 -0.64171 1.31519 -2.77672 -2.63970 -0.68279 1.50848 1.35613 -2.97016 -0.77889 -3.11901 -1.03930 1.11659 1.06006 3.13977 -0.98753 -0.96748 1.11223 -3.01507 -1.03843 1.11747 -3.11814 1.11294 -3.01434 -0.96677 3.14046 -0.98683 1.06075 1.11607 -3.11944 -1.03976 -0.98802 1.05965 3.13933 -3.01556 -0.96789 1.11180 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00006 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00002 -0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00007 0.00003 -0.00015 -0.00002 0.00002 0.00006 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00273 -0.00334 -0.00286 -0.00271 -0.00333 -0.00284 -0.00253 -0.00314 -0.00265 -0.00003 0.00010 0.00022 -0.00003 0.00010 0.00022 0.00005 0.00018 0.00030 2.31755 2.31756 3.15140 2.31755 2.82432 2.82432 2.82426 2.07594 2.07658 2.87766 2.07657 2.07593 2.87761 2.07851 2.07340 2.07726 2.07342 2.07724 2.07849 2.07595 2.07657 2.87764 2.07727 2.07851 2.07341 1.97079 1.84577 1.97085 1.84573 1.97078 1.84576 1.83672 1.83673 1.83672 1.97827 1.97848 1.97841 1.83892 1.85208 2.07510 1.84964 1.90027 1.93357 1.85214 1.83885 2.07483 1.84979 1.93358 1.90041 1.88134 1.98757 1.95470 1.87603 1.86596 1.89278 1.98736 1.95454 1.88149 1.89273 1.87615 1.86616 1.83887 1.85218 2.07500 1.84963 1.90026 1.93365 1.95458 1.88140 1.98758 1.86597 1.89280 1.87606 -0.89715 1.19711 -2.99165 1.19722 -2.99170 -0.89728 -2.99160 -0.89734 1.19708 -0.64222 1.31459 -2.77737 -2.64013 -0.68332 1.50790 1.35578 -2.97059 -0.77937 1.31395 -0.64304 -2.77815 -2.97134 1.35486 -0.78025 -0.68403 -2.64101 1.50706 -0.64256 1.31426 -2.77759 -2.64056 -0.68374 1.50760 1.35542 -2.97094 -0.77960 -3.11893 -1.03921 1.11644 1.06001 3.13973 -0.98781 -0.96742 1.11231 -3.01524 -1.04116 1.11412 -3.12100 1.11023 -3.01767 -0.96961 3.13793 -0.98996 1.05810 1.11604 -3.11935 -1.03953 -0.98805 1.05975 3.13956 -3.01551 -0.96771 1.11210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.009238 0.001501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.718807e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 202 A 202 326 210 33 33 432.9607100673 26 26 26 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 -0.0230581368 0.000000 1.226390 0.000000 1.226396 2.044384 0.000000 1.667662 2.322862 2.322873 0.000000 2.514999 2.660337 2.821266 1.494631 0.000000 2.434230 2.571034 2.288769 2.076197 1.098538 0.000000 2.802567 2.463246 3.361870 2.086472 1.098866 1.754703 0.000000 2.514894 2.821183 3.544966 1.494603 2.497822 3.347911 2.543976 0.000000 2.802078 3.361396 3.803316 2.086375 3.402108 4.136143 3.594484 1.098868 0.000000 2.434322 2.288763 3.615740 2.076203 2.835790 3.544609 2.501198 1.098541 1.754699 0.000000 3.936446 4.182321 4.084461 2.598432 1.522769 2.146619 2.171206 3.376764 4.226494 3.970625 0.000000 4.614333 4.644216 4.671378 3.494428 2.133602 2.452761 2.447214 4.255791 5.193634 4.672211 1.099904 0.000000 4.479174 4.711989 4.843766 2.935935 2.208116 3.092941 2.589449 3.243576 4.063941 3.934866 1.097177 1.771639 0.000000 4.230001 4.722796 4.130044 2.939039 2.186515 2.489097 3.094299 3.933322 4.588768 4.669538 1.099225 1.766666 1.782042 0.000000 3.936518 4.084768 4.871187 2.598468 3.004299 4.070166 2.903307 1.522772 2.171148 2.146683 3.266568 4.062725 2.659202 3.952932 0.000000 4.478819 4.843686 5.248998 2.935549 3.323252 4.380408 3.512894 2.208036 2.589528 3.092941 3.159857 4.048118 2.371829 3.619041 1.097193 0.000000 4.230608 4.130834 5.103525 2.939547 2.792051 3.863332 2.416029 2.186595 3.094281 2.489017 2.919392 3.463515 2.292447 3.823237 1.099223 1.782067 0.000000 4.614397 4.671856 5.666003 3.494424 4.027936 5.068084 3.780715 2.133595 2.446873 2.453092 4.349927 5.092917 3.679516 5.044034 1.099903 1.771697 1.766629 0.000000 2.514927 3.544984 2.660290 1.494593 2.497771 2.835928 3.402079 2.497681 2.543849 3.347914 3.003885 4.027426 3.323295 2.791035 3.376358 3.242647 3.933476 4.255141 0.000000 2.434282 3.615682 2.571282 2.076160 3.347967 3.544902 4.136270 2.835580 2.500855 3.544653 4.069816 5.067666 4.380472 3.862339 3.970101 3.933893 4.669553 4.671349 1.098542 0.000000 2.802295 3.803552 2.462905 2.086464 2.544077 2.501499 3.594622 3.402072 3.594373 4.136252 2.902984 3.780116 3.512974 2.415183 4.226284 4.063080 4.589242 5.193219 1.098870 1.754703 0.000000 3.936447 4.871078 4.182265 2.598378 3.376460 3.970559 4.226095 3.003926 2.903146 4.069870 3.265818 4.349097 3.159505 2.918060 3.265627 2.657763 3.952477 4.061358 1.522772 2.146634 2.171218 0.000000 4.230103 5.102726 4.722933 2.938810 3.932702 4.669238 4.587960 2.790718 2.415346 3.862109 3.951891 5.043000 3.618272 3.821743 2.916971 2.289731 3.821137 3.460602 2.186551 2.489322 3.094358 1.099239 0.000000 4.614252 5.665896 4.644164 3.494381 4.255705 4.672431 5.193431 4.027290 3.779885 5.067554 4.062203 5.092226 4.047911 3.462464 4.348805 3.677942 5.043659 5.091066 2.133603 2.452614 2.447373 1.099903 1.766711 0.000000 4.479088 5.249373 4.711637 2.935925 3.243099 3.934474 4.063393 3.323802 3.513674 4.380903 2.658217 3.678403 2.371338 2.290866 3.160119 2.371607 3.619622 4.048091 2.208019 3.092893 2.589182 1.097193 1.782086 1.771691 0.000000 1.226390 2.044395 2.044377 2.322846 3.545038 3.615656 3.803741 2.660174 2.462584 2.571247 4.871086 5.665954 5.249416 5.102753 4.182140 4.711467 4.723055 4.643911 2.821141 2.288648 3.361496 4.084539 4.130391 4.671212 4.843861 0.000000 C6H18BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.3311,.0004,.0014;-2.6649,-.0364,-1.1782;-2.6639,-1.0028,.6234;-.6635,.0001,.0003;-.2714,-1.1545,-.8641;-1.0139,-1.9375,-.6581;-.449,-.8341,-1.9001;-.2709,1.3257,-.5676;-.4478,2.0628,.2279;-1.0136,1.5392,-1.3484;1.1235,-1.7463,-.7129;1.224,-2.5612,-1.4448;1.9329,-1.0305,-.9033;1.2773,-2.1891,.2814;1.1239,1.49,-1.1561;1.9333,1.2959,-.4413;1.277,.8509,-2.0372;1.2251,2.5315,-1.4951;-.2699,-.171,1.4319;-1.0117,.3989,2.0078;-.4472,-1.2284,1.6729;1.1256,.2557,1.8673;1.2795,1.3381,1.7527;1.2271,.0299,2.9389;1.9342,-.2677,1.3419;-2.6635,1.0406,.5595; 1.8095338 1.6868161 1.6864689 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= 210 210 210 210 210 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -318.753938995606 -318.753938996 1 3.145553734194e+02 -1.599646717446e+03 5.333997531006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572770986 LenY= 1572726445 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 7763 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=432896535. 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= 20503 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.89D-15 1.23D-09 XBig12= 3.20D+01 1.51D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.89D-15 1.23D-09 XBig12= 1.36D+00 2.28D-01. 78 vectors produced by pass 2 Test12= 6.89D-15 1.23D-09 XBig12= 2.22D-02 2.37D-02. 78 vectors produced by pass 3 Test12= 6.89D-15 1.23D-09 XBig12= 1.35D-04 1.42D-03. 78 vectors produced by pass 4 Test12= 6.89D-15 1.23D-09 XBig12= 6.58D-07 1.19D-04. 78 vectors produced by pass 5 Test12= 6.89D-15 1.23D-09 XBig12= 3.45D-09 9.01D-06. 37 vectors produced by pass 6 Test12= 6.89D-15 1.23D-09 XBig12= 1.34D-11 5.49D-07. 3 vectors produced by pass 7 Test12= 6.89D-15 1.23D-09 XBig12= 5.58D-14 3.91D-08. 3 vectors produced by pass 8 Test12= 6.89D-15 1.23D-09 XBig12= 1.94D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 511 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.102 0.005 87.722 -0.001 0.006 87.730 90.569 0.000 94.194 0.001 0.000 94.195 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT981.800S 2024-09-11T14:23:51.000 -14.51057 -10.34170 -10.34169 -10.34165 -10.30979 -10.30979 -10.30974 -6.78570 -1.05905 -0.87400 -0.87399 -0.84033 -0.74314 -0.74314 -0.66839 -0.62423 -0.59605 -0.59602 -0.52717 -0.52353 -0.52352 -0.50619 -0.49831 -0.49830 -0.47423 -0.46722 -0.46719 -0.44144 -0.42761 -0.42760 -0.38673 -0.34286 -0.34286 0.11544 0.14156 0.14926 0.14928 0.17608 0.17610 0.18046 0.20279 0.20280 0.20329 0.20728 0.22818 0.22821 0.23243 0.25497 0.25502 0.27197 0.27202 0.27337 0.28691 0.28693 0.30611 0.33210 0.35023 0.35024 0.43764 0.44211 0.44212 0.48237 0.50871 0.50876 0.52321 0.52456 0.52463 0.59466 0.59467 0.59690 0.61529 0.65707 0.65718 0.69943 0.70189 0.70192 0.72332 0.72333 0.72747 0.74405 0.75385 0.75701 0.75705 0.76057 0.76062 0.76149 0.77538 0.78316 0.78321 0.80610 0.80611 0.81394 0.81894 0.81897 0.85719 0.85724 0.86395 0.93121 0.97645 0.97918 0.97923 1.03438 1.03441 1.09130 1.11868 1.18151 1.18163 1.23561 1.23565 1.31505 1.35942 1.35954 1.36382 1.43440 1.43444 1.43888 1.55422 1.55424 1.57334 1.57337 1.59160 1.60222 1.62315 1.62486 1.62494 1.64416 1.64418 1.65874 1.77708 1.77712 1.80154 1.82698 1.82705 1.84094 1.85982 1.85984 1.86000 1.88596 1.88602 1.89435 1.91233 1.92662 1.92671 1.94742 1.97272 1.97275 1.97560 2.01763 2.01768 2.02456 2.06102 2.06108 2.07780 2.09807 2.09816 2.11735 2.12294 2.12300 2.17378 2.17438 2.17444 2.28876 2.28879 2.34592 2.34596 2.35632 2.40267 2.42345 2.42349 2.48581 2.51398 2.51400 2.55956 2.57801 2.58693 2.58702 2.59696 2.62978 2.62981 2.63033 2.70910 2.70912 2.75711 2.75712 2.77552 2.79587 2.79589 2.92756 2.93129 2.93133 2.99669 3.03295 3.03300 3.03747 3.06085 3.08893 3.08906 3.11608 3.17552 3.17556 3.26897 3.26899 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 24 25 26 B H H N C H H C H H C H H H C H H H C H H C H H H H -0.093539 -0.104588 -0.104597 -0.378443 0.044306 0.077444 0.053445 0.044270 0.053445 0.077437 -0.049987 0.051890 0.037310 0.047521 -0.049900 0.037277 0.047506 0.051882 0.044370 0.077423 0.053454 -0.050110 0.047586 0.051897 0.037304 -0.104602 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 8 11 15 19 22 B N C C C C C C -0.407327 -0.378443 0.175194 0.175153 0.086734 0.086765 0.175248 0.086676 -0.00000 2.11132733e+00 -4.05464503e-04 -1.27963908e-03 8.91019392e+01 5.25578293e-03 8.77216334e+01 -5.38394412e-04 5.62500452e-03 8.77304795e+01 -10.4283 0.0006 0.0006 0.0010 9.4240 10.4017 161.3058 171.5338 188.9840 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 64 65 66 67 68 69 70 71 72 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AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.2391,-.0117,-.7936;-2.7369,-1.0456,-.3607;-2.7582,.9985,-.3309;-.6642,-.0033,-.2453;-.7595,-.2415,1.2271;-1.6614,.2957,1.551;-.9838,-1.3103,1.3493;.0141,-1.1125,-.9824;.1798,-.7433,-2.004;-.7381,-1.9086,-1.0668;.4058,.1713,2.1161;.1543,-.1062,3.1503;1.3533,-.321,1.8638;.5655,1.2588,2.1069;1.2943,-1.7033,-.4071;2.1057,-.9744,-.2885;1.1226,-2.1936,.5616;1.6471,-2.4807,-1.1007;-.1343,1.3502,-.5934;-.5834,1.5974,-1.565;-.5781,2.0471,.1311;1.3727,1.5497,-.6822;1.82,.9536,-1.4902;1.5581,2.6066,-.9241;1.9059,1.3265,.2503;-2.1657,.007,-2.0176; Gaussian 16 11-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C6H18BN)] 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 0 0 0 96.8819 AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.2391,-.0117,-.7936;-2.7369,-1.0456,-.3607;-2.7582,.9985,-.3309;-.6642,-.0033,-.2453;-.7595,-.2415,1.2271;-1.6614,.2957,1.551;-.9838,-1.3103,1.3493;.0141,-1.1125,-.9824;.1798,-.7433,-2.004;-.7381,-1.9086,-1.0668;.4058,.1713,2.1161;.1543,-.1062,3.1503;1.3533,-.321,1.8638;.5655,1.2588,2.1069;1.2943,-1.7033,-.4071;2.1058,-.9744,-.2885;1.1226,-2.1936,.5616;1.6471,-2.4807,-1.1007;-.1343,1.3502,-.5934;-.5834,1.5974,-1.565;-.5781,2.0471,.1311;1.3727,1.5497,-.6822;1.82,.9536,-1.4902;1.5581,2.6066,-.9241;1.9059,1.3265,.2503;-2.1657,.007,-2.0176; chk=90_H.chk Mem=12000MB NProc=8 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 11 1 1 14 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 2 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 0 1 1 1 1 2.7500000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "90_H.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 500 A 500 714 558 33 33 432.9607100673 26 26 26 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 -0.0230581368 0.000000 1.226390 0.000000 1.226396 2.044384 0.000000 1.667662 2.322862 2.322873 0.000000 2.514999 2.660337 2.821266 1.494631 0.000000 2.434230 2.571034 2.288769 2.076197 1.098538 0.000000 2.802567 2.463246 3.361870 2.086472 1.098866 1.754703 0.000000 2.514894 2.821183 3.544966 1.494603 2.497822 3.347911 2.543976 0.000000 2.802078 3.361396 3.803316 2.086375 3.402108 4.136143 3.594484 1.098868 0.000000 2.434322 2.288763 3.615740 2.076203 2.835790 3.544609 2.501198 1.098541 1.754699 0.000000 3.936446 4.182321 4.084461 2.598432 1.522769 2.146619 2.171206 3.376764 4.226494 3.970625 0.000000 4.614333 4.644216 4.671378 3.494428 2.133602 2.452761 2.447214 4.255791 5.193634 4.672211 1.099904 0.000000 4.479174 4.711989 4.843766 2.935935 2.208116 3.092941 2.589449 3.243576 4.063941 3.934866 1.097177 1.771639 0.000000 4.230001 4.722796 4.130044 2.939039 2.186515 2.489097 3.094299 3.933322 4.588768 4.669538 1.099225 1.766666 1.782042 0.000000 3.936518 4.084768 4.871187 2.598468 3.004299 4.070166 2.903307 1.522772 2.171148 2.146683 3.266568 4.062725 2.659202 3.952932 0.000000 4.478819 4.843686 5.248998 2.935549 3.323252 4.380408 3.512894 2.208036 2.589528 3.092941 3.159857 4.048118 2.371829 3.619041 1.097193 0.000000 4.230608 4.130834 5.103525 2.939547 2.792051 3.863332 2.416029 2.186595 3.094281 2.489017 2.919392 3.463515 2.292447 3.823237 1.099223 1.782067 0.000000 4.614397 4.671856 5.666003 3.494424 4.027936 5.068084 3.780715 2.133595 2.446873 2.453092 4.349927 5.092917 3.679516 5.044034 1.099903 1.771697 1.766629 0.000000 2.514927 3.544984 2.660290 1.494593 2.497771 2.835928 3.402079 2.497681 2.543849 3.347914 3.003885 4.027426 3.323295 2.791035 3.376358 3.242647 3.933476 4.255141 0.000000 2.434282 3.615682 2.571282 2.076160 3.347967 3.544902 4.136270 2.835580 2.500855 3.544653 4.069816 5.067666 4.380472 3.862339 3.970101 3.933893 4.669553 4.671349 1.098542 0.000000 2.802295 3.803552 2.462905 2.086464 2.544077 2.501499 3.594622 3.402072 3.594373 4.136252 2.902984 3.780116 3.512974 2.415183 4.226284 4.063080 4.589242 5.193219 1.098870 1.754703 0.000000 3.936447 4.871078 4.182265 2.598378 3.376460 3.970559 4.226095 3.003926 2.903146 4.069870 3.265818 4.349097 3.159505 2.918060 3.265627 2.657763 3.952477 4.061358 1.522772 2.146634 2.171218 0.000000 4.230103 5.102726 4.722933 2.938810 3.932702 4.669238 4.587960 2.790718 2.415346 3.862109 3.951891 5.043000 3.618272 3.821743 2.916971 2.289731 3.821137 3.460602 2.186551 2.489322 3.094358 1.099239 0.000000 4.614252 5.665896 4.644164 3.494381 4.255705 4.672431 5.193431 4.027290 3.779885 5.067554 4.062203 5.092226 4.047911 3.462464 4.348805 3.677942 5.043659 5.091066 2.133603 2.452614 2.447373 1.099903 1.766711 0.000000 4.479088 5.249373 4.711637 2.935925 3.243099 3.934474 4.063393 3.323802 3.513674 4.380903 2.658217 3.678403 2.371338 2.290866 3.160119 2.371607 3.619622 4.048091 2.208019 3.092893 2.589182 1.097193 1.782086 1.771691 0.000000 1.226390 2.044395 2.044377 2.322846 3.545038 3.615656 3.803741 2.660174 2.462584 2.571247 4.871086 5.665954 5.249416 5.102753 4.182140 4.711467 4.723055 4.643911 2.821141 2.288648 3.361496 4.084539 4.130391 4.671212 4.843861 0.000000 C6H18BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:11,15,22,5,8,19,1,4/E:(1,2,3)(4,5,6)/CRV:7.4,8.4/rA:26nB4HHN4CHHCHHCHHHCHHHCHHCHHHH/rB:s1;s1;s1;s4;s5;s5;s4;s8;s8;s5;s11;s11;s11;s8;s15;s15;s15;s4;s19;s19;s19;s22;s22;s22;s1;/rC:-2.3311,.0004,.0014;-2.6649,-.0364,-1.1782;-2.6639,-1.0028,.6234;-.6635,.0001,.0003;-.2714,-1.1545,-.8641;-1.0139,-1.9375,-.6581;-.449,-.8341,-1.9001;-.2709,1.3257,-.5676;-.4478,2.0628,.2279;-1.0136,1.5392,-1.3484;1.1235,-1.7463,-.7129;1.224,-2.5612,-1.4448;1.9329,-1.0305,-.9033;1.2773,-2.1891,.2814;1.1239,1.49,-1.1561;1.9333,1.2959,-.4413;1.277,.8509,-2.0372;1.2251,2.5315,-1.4951;-.2699,-.171,1.4319;-1.0117,.3989,2.0078;-.4472,-1.2284,1.6729;1.1256,.2557,1.8673;1.2795,1.3381,1.7527;1.2271,.0299,2.9389;1.9342,-.2677,1.3419;-2.6635,1.0406,.5595; 1.8095338 1.6868161 1.6864689 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= 557 557 557 557 557 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -318.933224924456 -319.099607353944 -0.166382429488 -319.100370088656 -0.000762734712 -319.100730271908 -0.000360183252 -319.100768977209 -0.000038705301 -319.100773444326 -0.000004467117 -319.100773603324 -0.000000158998 -319.100773617682 -0.000000014358 -319.100773618219 -0.000000000537 -319.100773618252 -0.000000000033 -319.100773618 10 3.169576721330e+02 -1.602782174170e+03 5.337860764879e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572231194 LenY= 1571919272 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. PT1262.300S 2024-09-11T14:28:30.000 -14.50277 -10.32833 -10.32832 -10.32831 -10.29393 -10.29392 -10.29391 -6.77254 -1.06558 -0.88011 -0.88009 -0.84651 -0.74811 -0.74809 -0.67347 -0.62637 -0.59594 -0.59591 -0.52834 -0.52265 -0.52265 -0.50696 -0.49757 -0.49755 -0.47757 -0.46709 -0.46706 -0.44153 -0.42698 -0.42697 -0.38688 -0.34840 -0.34839 0.09405 0.11905 0.12459 0.12460 0.15172 0.15173 0.15606 0.15762 0.16904 0.16905 0.17605 0.18887 0.19706 0.19708 0.21303 0.21685 0.21687 0.23358 0.23362 0.23759 0.24288 0.24295 0.26281 0.27191 0.27193 0.30177 0.30180 0.31673 0.31716 0.31719 0.33574 0.35840 0.35843 0.36714 0.39135 0.39138 0.39191 0.41869 0.41872 0.42764 0.44149 0.46011 0.46013 0.46809 0.47938 0.47941 0.48186 0.48362 0.48364 0.50130 0.51099 0.51102 0.52177 0.53821 0.53825 0.54231 0.54684 0.55847 0.55848 0.56797 0.56799 0.58412 0.58668 0.58670 0.61154 0.61157 0.61464 0.66154 0.66908 0.66916 0.67579 0.69272 0.69277 0.75093 0.75922 0.75925 0.77406 0.80262 0.80645 0.80651 0.85238 0.86883 0.86896 0.88038 0.88043 0.88662 0.90818 0.91007 0.93641 0.93642 0.94699 0.97567 0.97580 0.99145 0.99422 0.99425 1.02059 1.04590 1.04605 1.05011 1.06531 1.06534 1.08636 1.08664 1.08673 1.10822 1.10835 1.13247 1.16319 1.16754 1.16762 1.17691 1.20397 1.20402 1.22982 1.22989 1.24378 1.24976 1.24984 1.27798 1.27803 1.28554 1.29669 1.29680 1.30258 1.32736 1.33264 1.33271 1.35416 1.38187 1.38660 1.38661 1.43049 1.43057 1.43373 1.45965 1.45968 1.46043 1.47830 1.47841 1.49742 1.49745 1.50674 1.51211 1.51218 1.55779 1.55785 1.55806 1.58438 1.59062 1.59358 1.59363 1.60499 1.60506 1.62150 1.62926 1.62929 1.65111 1.66580 1.66587 1.69320 1.69964 1.69973 1.72855 1.75641 1.75644 1.77544 1.79889 1.79904 1.82829 1.85135 1.85139 1.88557 1.89709 1.89719 1.94776 1.97261 1.99642 1.99657 2.07705 2.07715 2.09852 2.13302 2.13305 2.14976 2.20635 2.20640 2.22718 2.22724 2.23713 2.27964 2.30000 2.30020 2.30626 2.32388 2.32391 2.39289 2.40094 2.42828 2.42831 2.43222 2.46490 2.46502 2.53048 2.53515 2.53517 2.56163 2.59541 2.59545 2.62954 2.62962 2.62974 2.69043 2.71285 2.71297 2.71541 2.75982 2.76000 2.77060 2.77872 2.77875 2.82660 2.84059 2.85308 2.85312 2.87918 2.87921 2.89616 2.90081 2.90091 2.92676 2.92683 2.93538 2.95908 2.95913 2.98737 3.03629 3.03632 3.05253 3.05962 3.05969 3.07832 3.09947 3.11644 3.11656 3.14042 3.15852 3.15853 3.16558 3.19656 3.20392 3.20399 3.23263 3.23326 3.23331 3.25906 3.25919 3.26720 3.29560 3.31841 3.32023 3.32029 3.33936 3.33937 3.34369 3.36732 3.36744 3.37483 3.39625 3.39634 3.40990 3.42957 3.42968 3.47443 3.47457 3.48612 3.52092 3.52801 3.52822 3.54974 3.56838 3.58965 3.58966 3.59898 3.59899 3.61639 3.61645 3.62520 3.68058 3.68063 3.68146 3.72453 3.72457 3.72704 3.73907 3.74548 3.74564 3.77208 3.77210 3.77641 3.79516 3.83679 3.83995 3.83999 3.86058 3.86166 3.86174 3.90789 3.90796 3.92209 3.95038 3.95044 3.97795 3.97797 3.99037 4.00602 4.00606 4.01254 4.02960 4.02965 4.04899 4.05173 4.05177 4.07028 4.07043 4.07871 4.10382 4.11696 4.12315 4.12326 4.13395 4.15219 4.15224 4.16771 4.17662 4.18611 4.18613 4.19499 4.20910 4.20923 4.23375 4.25624 4.25632 4.28034 4.28041 4.28394 4.31638 4.31643 4.32848 4.34125 4.35510 4.35514 4.36540 4.36546 4.36588 4.40471 4.40482 4.42449 4.44231 4.44239 4.45200 4.49134 4.49139 4.52956 4.54585 4.54588 4.56900 4.57490 4.57501 4.59787 4.60806 4.60815 4.64392 4.64399 4.66548 4.69368 4.69374 4.71310 4.72826 4.72965 4.72968 4.76347 4.77004 4.77007 4.80614 4.83165 4.83171 4.84991 4.85275 4.85280 4.87535 4.92417 4.92417 4.92559 4.95331 4.95341 5.01508 5.01514 5.01814 5.03221 5.03850 5.03854 5.06181 5.06185 5.08574 5.12747 5.12750 5.13110 5.17541 5.17543 5.19907 5.22653 5.25098 5.25101 5.29521 5.36989 5.36999 5.37443 5.39075 5.39084 5.41263 5.43038 5.43039 5.43720 5.44324 5.44327 5.48541 5.48548 5.49534 5.50760 5.50766 5.51363 5.56240 5.56248 5.56993 5.59109 5.59113 5.60356 5.62141 5.62150 5.67920 5.71206 5.71217 5.75742 5.75751 5.76119 5.76526 5.82164 5.82168 5.86451 5.87667 5.87674 5.90403 5.95305 5.95316 6.07238 6.24789 6.24800 6.40006 16.02616 23.53776 23.53786 23.67248 23.71008 23.71009 23.81213 33.11390 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 24 25 26 B H H N C H H C H H C H H H C H H H C H H C H H H H -0.432836 -0.025899 -0.025862 0.233054 -0.128576 0.113719 0.098041 -0.129014 0.098012 0.113808 -0.259312 0.100152 0.087631 0.080914 -0.258855 0.087250 0.080917 0.100273 -0.128695 0.113752 0.098027 -0.259177 0.080615 0.100291 0.087739 -0.025969 -0.00000 5.1824 -0.0014 -0.0037 5.1824 -71.0106 -53.0220 -53.0239 0.0023 0.0098 0.0005 -11.9918 5.9968 5.9949 0.0023 0.0098 0.0005 59.5471 0.8559 3.3953 9.7204 -0.0082 -0.0256 9.7219 -0.8664 -3.4244 -0.0009 -766.5496 -474.9352 -474.7608 0.0161 0.0684 2.9233 0.0025 -0.2613 0.0102 -204.1451 -204.1219 -158.2901 -0.0023 0.3390 -2.9016 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2024-09-11T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-319.1007736 RMSD=6.833e-09 Dipole=1.9254787,0.010213,0.6705309 Quadrupole=-7.4704181,4.456754,3.0136642,-0.0644567,-4.1515138,-0.0220444 PG=C01 [X(C6H18B1N1)] 0 -2.2391208406 -0.011693855 -0.7935858626 0 -2.7368754769 -1.0455520619 -0.3606778137 0 -2.7581840489 0.9985036654 -0.3308529419 0 -0.6641820412 -0.0032846161 -0.2453225761 0 -0.7595372765 -0.2415332662 1.2271135436 0 -1.6613578137 0.2956698059 1.5510233707 0 -0.9837730871 -1.3103122605 1.3493267152 0 0.0141366353 -1.1125462261 -0.98238431 0 0.1798141428 -0.7433085564 -2.0040134651 0 -0.7381436025 -1.9086241104 -1.0668030126 0 0.405803392 0.1713137495 2.1161375363 0 0.154343507 -0.1061789002 3.1503297853 0 1.3532900993 -0.3210390151 1.8638362697 0 0.5655097941 1.2588356437 2.1068809567 0 1.294316394 -1.7033276295 -0.4071005734 0 2.1057496789 -0.974397505 -0.2884878994 0 1.1225525404 -2.19356561 0.5616388014 0 1.6470790767 -2.4806566182 -1.1007170774 0 -0.1343494171 1.3501928278 -0.5934385672 0 -0.583425419 1.5974263801 -1.5650352589 0 -0.5780698333 2.0471444263 0.1310509936 0 1.3726796446 1.5497484486 -0.682190233 0 1.8200337928 0.9536099784 -1.4901630955 0 1.5581127407 2.6065678372 -0.9241281811 0 1.9059476514 1.3265268741 0.2503489245 0 -2.1656588033 0.0069535935 -2.017631169