Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 57 58 304 (5D, 7F) def2SVP 90 90 C1[X(C12H16BN2O)] C1[X(C12H16BN2O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 198.9522 0 2 AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-1.0289,-1.0595,.5349;-2.661,-1.4995,-.9949;-3.1662,-1.792,.2278;-3.1136,-1.5708,-1.9787;-4.138,-2.1828,.5123;-2.1759,-1.51,1.149;-1.3604,-1.0687,-.802;.2184,-.5228,1.2141;.1633,-.4794,2.4295;1.6215,-.4207,.5086;2.6973,.1894,1.1876;1.8979,-.895,-.7895;3.9517,.3453,.6049;2.5381,.5515,2.2082;3.1511,-.7457,-1.3833;1.1283,-1.4352,-1.3486;4.185,-.1165,-.6919;4.7568,.8274,1.1655;-.4025,1.7953,.9977;-1.2435,1.6593,1.6774;.5804,1.9324,1.4429;-.5597,2.1138,-.3032;.2952,2.3204,-.9519;-.7978,-.5925,-1.4943;-2.2298,-1.6565,2.1466;3.3243,-1.1324,-2.3911;5.1676,.0034,-1.1542;-1.7126,2.1248,-1.0094;-2.9105,2.0025,-.2914;-3.0135,2.8117,.4536;-3.7299,2.073,-1.0176;-2.9796,1.0331,.2316; /usr/local/CompChem/Gaussian/g16/g16 Output=47_OMe_TS.log chk=47_OMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 1 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 1 1 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 7 8 8 8 8 10 10 11 11 12 12 13 13 14 15 15 17 19 19 19 22 22 28 29 29 29 6 7 8 3 4 7 5 6 25 24 9 10 19 21 11 12 13 14 15 16 17 18 21 17 26 27 20 21 22 23 28 29 30 31 32 1.3769 1.3774 1.5182 1.3549 1.0852 1.3836 1.0854 1.3816 1.0097 1.0112 1.2175 1.5738 2.4096 2.4923 1.4109 1.4094 1.3918 1.0946 1.3949 1.0939 1.3962 1.0931 2.515 1.3938 1.0932 1.0925 1.0899 1.0877 1.3485 1.0929 1.352 1.402 1.1047 1.0972 1.1036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 1 9 9 9 10 10 8 8 11 10 10 13 10 10 15 11 11 17 11 12 12 17 13 13 15 8 8 20 20 21 8 14 19 19 23 22 28 28 28 30 30 31 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 21 21 22 22 22 28 29 29 29 29 29 29 7 8 8 4 7 7 5 6 6 3 25 25 2 24 24 9 10 19 21 10 19 21 19 21 11 12 12 13 14 14 15 16 16 17 18 18 21 17 26 26 15 27 27 20 22 21 22 22 14 19 23 28 28 29 30 31 32 31 32 32 103.3084 126.9086 129.3675 130.4188 106.9713 122.6068 130.4011 106.8818 122.7142 111.4985 122.177 126.2258 111.3266 121.8317 125.0376 114.9593 123.699 95.0578 120.571 119.0531 92.5052 83.098 97.3009 81.2432 119.4805 124.4634 116.0545 122.2872 118.7398 118.973 122.1602 119.9328 117.8614 120.1576 119.8969 119.9451 90.6381 120.2388 119.7969 119.9619 119.082 120.4648 120.4495 91.3041 110.1133 117.2426 122.7644 118.0628 66.4275 139.3569 121.7415 127.245 110.8197 117.41 111.1684 107.0688 111.8935 109.2431 108.5453 108.8649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 7 8 8 6 6 8 8 6 6 6 6 7 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 19 19 21 21 1 1 9 9 10 10 1 9 10 8 8 12 12 8 8 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 11 11 12 12 26 26 20 22 8 8 20 20 21 21 19 23 22 22 22 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 19 19 19 19 19 19 19 19 22 22 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 10 10 19 19 19 19 19 19 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 21 21 17 17 17 17 21 21 22 22 22 22 22 22 28 28 29 29 29 3 25 3 25 2 24 2 24 9 10 19 21 9 10 19 21 5 6 5 6 1 24 1 24 1 25 1 25 11 12 11 12 11 12 11 12 20 22 20 22 20 22 14 14 14 13 14 13 14 15 16 15 16 17 18 17 18 21 21 17 26 17 26 15 27 15 27 8 19 13 27 13 27 14 14 23 28 23 28 23 28 29 29 30 31 32 0.3781 176.9739 173.5062 -9.898 0.3778 165.7959 -172.5136 -7.0956 -1.1463 161.4522 -96.2866 -98.0957 170.1914 -27.2101 75.0511 73.242 1.1579 -179.4686 -178.2007 1.1728 -0.9957 -165.8518 179.584 14.7279 -0.9958 -177.4238 178.4371 2.0091 175.0283 -4.4935 -23.0408 157.4374 73.9427 -105.5791 53.9763 -125.5456 66.2502 -59.5401 -49.0843 -174.8746 -168.7978 65.4119 -174.0804 70.9479 -49.9547 -178.113 1.9226 1.4482 -178.5162 178.1639 -4.3457 -1.3728 176.1176 -0.4497 179.7731 179.5147 -0.2626 -54.5986 125.4357 0.3013 179.7315 -177.2387 2.1915 -0.6965 179.9929 179.0807 -0.23 65.0985 62.542 0.7686 -179.9206 -178.6606 0.6501 89.5052 -105.8528 -79.367 95.0955 175.2953 -10.2422 11.5568 -173.9807 10.9977 -174.0391 58.468 177.7173 -63.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 320 A 304 A 512 320 1047.7147075119 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 19 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02270 0.00058 0.00096 0.00479 0.00527 0.00625 0.00768 0.00833 0.01128 0.01193 0.01217 0.01320 0.01610 0.01703 0.01752 0.01793 0.01816 0.01917 0.02149 0.02280 0.02387 0.02494 0.02562 0.02571 0.02818 0.03048 0.03186 0.03443 0.04575 0.05074 0.05578 0.06035 0.06484 0.06938 0.08643 0.08656 0.09758 0.10197 0.10529 0.10881 0.11017 0.11113 0.11759 0.12208 0.12507 0.12566 0.13621 0.14805 0.18303 0.18817 0.19113 0.19311 0.19346 0.19904 0.22582 0.22687 0.23073 0.24965 0.25162 0.27233 0.30939 0.31643 0.32642 0.33213 0.33499 0.33667 0.34467 0.35144 0.36003 0.36169 0.36297 0.36405 0.36579 0.37335 0.37846 0.38469 0.38590 0.39454 0.40925 0.42511 0.44307 0.45052 0.47551 0.48203 0.48606 0.49236 0.50475 0.51930 0.56766 0.59296 1.387570770e-10 0.00000000e+00 Linear search 1 2 0.00018242 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.58242 2.58287 2.90586 2.56142 2.05040 2.61381 2.05080 2.61109 1.90940 1.91304 2.30607 2.99243 4.15089 4.58263 2.66466 2.66004 2.63023 2.06852 2.63772 2.06774 2.63871 2.06581 4.86836 2.63257 2.06602 2.06455 2.06494 2.06230 2.60924 2.06409 2.56608 2.64669 2.08776 2.07397 2.08684 1.80937 2.21883 2.24419 2.27973 1.86263 2.14073 2.27936 1.86110 2.14265 1.94691 2.12973 2.20626 1.94440 2.12263 2.18652 1.97863 2.12824 1.68699 2.14999 2.05676 1.71703 1.56161 1.76460 1.45239 2.07964 2.17729 2.02602 2.13421 2.07248 2.07650 2.13234 2.09492 2.05526 2.09744 2.09240 2.09334 1.57415 2.09845 2.09073 2.09397 2.07767 2.10276 2.10271 1.69814 1.98209 2.00470 2.09792 2.02187 1.15882 2.29093 2.13130 2.20501 1.93809 2.05555 1.94327 1.86863 1.95712 1.90443 1.89235 1.89699 -0.01146 3.10613 2.98268 -0.18291 0.02318 2.91842 -2.96800 -0.07276 0.05742 2.68119 -1.72519 -1.78741 3.01536 -0.64405 1.23275 1.17053 0.01714 -3.13825 -3.10969 0.01811 -0.02661 -2.91098 3.12830 0.24392 -0.00426 -3.12056 3.12488 0.00857 -3.13850 0.02690 -0.53661 2.62879 1.30924 -1.80854 0.96082 -2.15697 1.25284 -0.97294 -0.75230 -2.97807 -2.85829 1.19912 -3.02620 1.19925 -0.86250 -3.09914 0.04334 0.02067 -3.12003 3.09840 -0.08329 -0.02005 3.08145 -0.00591 3.13916 3.13479 -0.00332 -0.92031 2.22214 0.00470 3.13724 -3.09767 0.03488 -0.01049 3.14148 3.12762 -0.00359 1.13514 1.16204 0.01109 -3.14089 -3.12145 0.00976 1.67089 -2.04333 -1.35024 1.63623 2.93509 -0.36162 0.39860 -2.89811 0.28626 -2.99600 1.00718 3.08745 -1.11660 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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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-0.00001 0.00003 0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 -0.00012 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00012 -0.00011 0.00005 0.00005 0.00005 2.58242 2.58287 2.90586 2.56142 2.05040 2.61380 2.05080 2.61109 1.90940 1.91304 2.30607 2.99243 4.15096 4.58269 2.66466 2.66004 2.63023 2.06852 2.63772 2.06774 2.63871 2.06581 4.86789 2.63257 2.06602 2.06455 2.06495 2.06230 2.60923 2.06409 2.56607 2.64669 2.08776 2.07396 2.08684 1.80936 2.21884 2.24418 2.27973 1.86263 2.14073 2.27936 1.86110 2.14265 1.94691 2.12973 2.20626 1.94441 2.12263 2.18654 1.97864 2.12821 1.68700 2.15000 2.05678 1.71697 1.56159 1.76465 1.45242 2.07966 2.17728 2.02602 2.13421 2.07248 2.07649 2.13235 2.09491 2.05526 2.09744 2.09240 2.09334 1.57430 2.09845 2.09073 2.09397 2.07767 2.10276 2.10271 1.69814 1.98208 2.00470 2.09792 2.02187 1.15889 2.29101 2.13129 2.20501 1.93809 2.05555 1.94327 1.86863 1.95710 1.90443 1.89236 1.89699 -0.01145 3.10611 2.98269 -0.18294 0.02317 2.91852 -2.96801 -0.07266 0.05746 2.68123 -1.72510 -1.78736 3.01540 -0.64402 1.23284 1.17058 0.01714 -3.13824 -3.10971 0.01810 -0.02660 -2.91109 3.12829 0.24380 -0.00426 -3.12053 3.12489 0.00862 -3.13866 0.02669 -0.53678 2.62858 1.30904 -1.80879 0.96064 -2.15719 1.25292 -0.97286 -0.75223 -2.97800 -2.85823 1.19918 -3.02610 1.19934 -0.86242 -3.09917 0.04331 0.02068 -3.12002 3.09843 -0.08325 -0.02005 3.08145 -0.00592 3.13916 3.13478 -0.00333 -0.92028 2.22218 0.00470 3.13724 -3.09767 0.03488 -0.01049 3.14148 3.12761 -0.00360 1.13503 1.16192 0.01109 -3.14089 -3.12144 0.00977 1.67089 -2.04332 -1.35027 1.63622 2.93507 -0.36163 0.39857 -2.89813 0.28614 -2.99611 1.00723 3.08750 -1.11655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000871 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.235572e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 7 8 8 8 8 10 10 11 11 12 12 13 13 14 15 15 17 19 19 19 22 22 28 29 29 29 6 7 8 3 4 7 5 6 25 24 9 10 19 21 11 12 13 14 15 16 17 18 21 17 26 27 20 21 22 23 28 29 30 31 32 1.3666 1.3668 1.5377 1.3554 1.085 1.3832 1.0852 1.3817 1.0104 1.0123 1.2203 1.5835 2.1966 2.425 1.4101 1.4076 1.3919 1.0946 1.3958 1.0942 1.3963 1.0932 2.5762 1.3931 1.0933 1.0925 1.0927 1.0913 1.3807 1.0923 1.3579 1.4006 1.1048 1.0975 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 1 9 9 9 10 10 8 8 11 10 10 13 10 10 15 11 11 17 11 12 12 17 13 13 15 8 8 20 20 21 8 14 19 19 23 22 28 28 28 30 30 31 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 21 21 22 22 22 28 29 29 29 29 29 29 7 8 8 4 7 7 5 6 6 3 25 25 2 24 24 9 10 19 21 10 19 21 19 21 11 12 12 13 14 14 15 16 16 17 18 18 21 17 26 26 15 27 27 20 22 21 22 22 14 19 23 28 28 29 30 31 32 31 32 32 103.669 127.1297 128.5825 130.619 106.7211 122.6545 130.5976 106.633 122.7647 111.5499 122.0244 126.4095 111.4061 121.6175 125.2783 113.3672 121.9394 96.6572 123.1855 117.8434 98.3784 89.4735 101.1043 83.2159 119.1549 124.7496 116.0826 122.2813 118.7442 118.9745 122.1743 120.0299 117.7576 120.1744 119.8856 119.9397 90.1919 120.2321 119.7902 119.9757 119.0418 120.4792 120.4763 97.2962 113.5654 114.8608 120.2019 115.8446 66.3953 131.2605 122.1143 126.3376 111.0443 117.7746 111.3411 107.0649 112.1345 109.1159 108.4237 108.6894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 7 8 8 6 6 8 8 6 6 6 6 7 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 19 19 21 21 1 1 9 9 10 10 1 9 10 8 8 12 12 8 8 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 11 11 12 12 26 26 20 22 8 8 20 20 21 21 19 23 22 22 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 19 19 19 19 19 19 19 19 22 22 28 28 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 10 10 19 19 19 19 19 19 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 21 21 17 17 17 17 21 21 22 22 22 22 22 22 28 28 29 29 3 25 3 25 2 24 2 24 9 10 19 21 9 10 19 21 5 6 5 6 1 24 1 24 1 25 1 25 11 12 11 12 11 12 11 12 20 22 20 22 20 22 14 14 14 13 14 13 14 15 16 15 16 17 18 17 18 21 21 17 26 17 26 15 27 15 27 8 19 13 27 13 27 14 14 23 28 23 28 23 28 29 29 30 31 -0.6565 177.9683 170.8951 -10.4801 1.3284 167.2132 -170.0538 -4.169 3.29 153.6209 -98.8461 -102.4108 172.7675 -36.9016 70.6314 67.0666 0.9818 -179.8085 -178.1723 1.0374 -1.5245 -166.787 179.2382 13.9757 -0.2439 -178.7952 179.0424 0.4912 -179.8226 1.5415 -30.7456 150.6185 75.0141 -103.6219 55.0508 -123.5852 71.7824 -55.7452 -43.1035 -170.631 -163.7679 68.7046 -173.3884 68.7118 -49.4175 -177.5676 2.4833 1.1846 -178.7645 177.525 -4.7722 -1.1487 176.5542 -0.3389 179.8607 179.6101 -0.1903 -52.73 127.3192 0.269 179.7509 -177.4836 1.9983 -0.6011 179.9937 179.1992 -0.2059 65.0389 66.5798 0.6352 -179.9597 -178.8457 0.5594 95.7347 -117.0745 -77.3631 93.7494 168.1685 -20.7191 22.8384 -166.0492 16.4016 -171.6582 57.7073 176.898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0257281253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9522 AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-1.0289,-1.0595,.5349;-2.661,-1.4995,-.9949;-3.1662,-1.792,.2278;-3.1136,-1.5708,-1.9787;-4.138,-2.1828,.5123;-2.176,-1.51,1.149;-1.3604,-1.0687,-.802;.2184,-.5228,1.2141;.1633,-.4794,2.4295;1.6215,-.4207,.5086;2.6973,.1894,1.1876;1.8979,-.895,-.7895;3.9517,.3454,.6049;2.5381,.5515,2.2082;3.1511,-.7457,-1.3833;1.1283,-1.4352,-1.3486;4.185,-.1165,-.6919;4.7568,.8274,1.1655;-.4025,1.7953,.9977;-1.2435,1.6593,1.6774;.5804,1.9324,1.4429;-.5597,2.1138,-.3032;.2952,2.3204,-.9519;-.7978,-.5925,-1.4943;-2.2298,-1.6565,2.1466;3.3243,-1.1324,-2.3911;5.1676,.0034,-1.1542;-1.7126,2.1248,-1.0094;-2.9105,2.0024,-.2914;-3.0135,2.8117,.4536;-3.7299,2.073,-1.0176;-2.9796,1.0331,.2316; 0.000000 2.279854 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AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-.9924,-1.002,.5474;-2.6098,-1.5458,-.9526;-3.0775,-1.8648,.279;-3.0692,-1.646,-1.9304;-4.0191,-2.3104,.5832;-2.0853,-1.5257,1.1789;-1.334,-1.0417,-.7755;.2263,-.3322,1.2034;.1887,-.3471,2.4231;1.6487,-.3155,.5076;2.7272,.3124,1.1639;1.9297,-.8662,-.757;3.9919,.4087,.5907;2.5623,.7376,2.159;3.1937,-.7769,-1.3424;1.1552,-1.4176,-1.2986;4.2322,-.1321,-.6741;4.7997,.9062,1.1338;-.423,1.7424,.8885;-1.2285,1.7493,1.6268;.5473,2.0707,1.265;-.689,2.0431,-.4326;.1066,2.2315,-1.1568;-.799,-.545,-1.4769;-2.1152,-1.6534,2.1808;3.37,-1.2223,-2.3251;5.2229,-.0593,-1.1288;-1.9001,1.9812,-1.0438;-3.0391,1.9234,-.2309;-3.0917,2.7919,.45;-3.9112,1.9357,-.8971;-3.0706,1.0015,.3763; 0.8837409 0.3398889 0.2990277 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= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. 1 0.7679 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to 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. 9649 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.86D-14 1.01D-09 XBig12= 1.53D-01 1.16D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.86D-14 1.01D-09 XBig12= 2.95D-02 5.59D-02. 93 vectors produced by pass 2 Test12= 2.86D-14 1.01D-09 XBig12= 9.95D-04 8.12D-03. 93 vectors produced by pass 3 Test12= 2.86D-14 1.01D-09 XBig12= 1.60D-05 7.81D-04. 93 vectors produced by pass 4 Test12= 2.86D-14 1.01D-09 XBig12= 2.30D-07 7.25D-05. 93 vectors produced by pass 5 Test12= 2.86D-14 1.01D-09 XBig12= 2.39D-09 4.06D-06. 93 vectors produced by pass 6 Test12= 2.86D-14 1.01D-09 XBig12= 2.33D-11 3.66D-07. 64 vectors produced by pass 7 Test12= 2.86D-14 1.01D-09 XBig12= 2.08D-13 3.39D-08. 11 vectors produced by pass 8 Test12= 2.86D-14 1.01D-09 XBig12= 1.70D-15 3.05D-09. 2 vectors produced by pass 9 Test12= 2.86D-14 1.01D-09 XBig12= 2.35D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 728 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 216.916 26.657 143.277 -1.318 6.967 195.528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N N B H C C C C H C H C H C H H C H H H H H O C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 1 1 1 1 17 13 1 1 1 -0.00220 -0.00056 -0.00640 -0.00054 -0.00020 0.04662 0.04447 0.05680 -0.00577 -0.02745 0.01216 0.01253 -0.00912 -0.00096 -0.00953 -0.00090 0.01179 0.00042 -0.01584 0.00382 0.00354 0.04100 -0.00332 -0.00172 -0.00246 0.00044 -0.00095 0.02084 -0.00111 0.00111 -0.00009 0.00079 -2.46989 -0.62774 -7.19122 -2.41228 -0.88411 15.06299 14.36990 81.47149 -25.80319 -30.85444 13.67067 14.08518 -10.25308 -4.29783 -10.71495 -4.00419 13.24987 1.89576 -17.80783 17.07131 15.80337 46.09706 -14.83452 -7.70810 -10.99939 1.95939 -4.23640 -12.63555 -1.25217 4.97495 -0.40448 3.53624 -0.88132 -0.22399 -2.56601 -0.86076 -0.31547 5.37485 5.12754 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NGot= 1572864000 LenX= 1572651034 LenY= 1572548193 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7821 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N N B H C C C C H C H C H C H H C H H H H H O C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 1 1 1 1 17 13 1 1 1 -0.00361 0.00155 -0.00583 -0.00046 -0.00003 0.03423 0.03335 0.07194 -0.00489 -0.02362 0.00878 0.00978 -0.00651 -0.00070 -0.00694 -0.00063 0.00842 0.00030 -0.06111 0.00619 0.00637 0.09116 -0.00720 -0.00134 -0.00167 0.00031 -0.00068 0.04050 -0.00138 0.00220 -0.00021 0.00159 -4.05586 1.74429 -6.54899 -2.04950 -0.12158 11.06080 10.77457 103.18806 -21.87980 -26.54902 9.87371 10.98939 -7.31960 -3.11295 -7.79938 -2.79803 9.47093 1.33034 -68.70430 27.66152 28.47065 102.48594 -32.19641 -5.97631 -7.44978 1.39737 -3.03283 -24.54917 -1.55362 9.83765 -0.95102 7.09335 -1.44723 0.62241 -2.33684 -0.73131 -0.04338 3.94677 3.84463 36.82007 -7.80726 -9.47335 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0.82951 0.84902 0.85229 0.85961 0.86073 0.86727 0.88712 0.90226 0.91136 0.92327 0.94616 0.96539 0.97398 0.98241 1.01183 1.01870 1.05189 1.06647 1.07413 1.08059 1.10556 1.12210 1.14912 1.16958 1.18053 1.20218 1.21113 1.24427 1.26005 1.28908 1.29869 1.30316 1.32575 1.33684 1.35184 1.36474 1.36697 1.37665 1.37985 1.38777 1.39715 1.40461 1.41842 1.43170 1.43549 1.46026 1.50374 1.52062 1.58465 1.58985 1.60505 1.61863 1.62328 1.66870 1.67900 1.68365 1.72280 1.74023 1.77107 1.78002 1.78742 1.79453 1.80460 1.81189 1.83035 1.83493 1.84983 1.85884 1.85961 1.86803 1.86894 1.87908 1.88628 1.89176 1.91736 1.92718 1.92884 1.94537 1.95432 1.95858 1.97378 1.97523 1.98202 1.99473 1.99797 2.01140 2.02838 2.04824 2.05700 2.06093 2.09252 2.09386 2.10291 2.10979 2.12197 2.12820 2.13458 2.14361 2.15523 2.18697 2.21808 2.22147 2.22700 2.25671 2.26168 2.27865 2.29760 2.32448 2.33192 2.34955 2.37793 2.39537 2.39934 2.42170 2.42342 2.43465 2.45263 2.46407 2.46831 2.47647 2.48992 2.52820 2.55466 2.58091 2.60174 2.60812 2.64768 2.67760 2.72354 2.73791 2.74778 2.74980 2.77057 2.78369 2.79087 2.82724 2.82951 2.83449 2.84585 2.90014 2.91590 2.92759 2.94054 2.97147 2.97953 2.98087 2.99481 3.00323 3.01235 3.02200 3.12992 3.16076 3.16612 3.18471 3.19566 3.22823 3.27089 3.34479 3.43719 3.56249 3.61238 3.65665 3.69684 3.72429 2-A. -2.16353524e+00 -6.45039803e-01 -1.66167327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4992 -1.6395 -0.4224 5.7539 -82.8092 -97.6059 -90.2408 9.1088 -4.9059 2.4251 7.4094 -7.3873 -0.0221 9.1088 -4.9059 2.4251 -73.4569 0.2090 -13.0284 -27.3527 -6.2397 2.2819 -21.3082 -12.3365 5.2375 9.2405 -3336.2599 -1170.2701 -603.5896 100.4555 -28.5084 18.9693 -17.0381 -19.3367 -3.9278 -750.9828 -650.5549 -277.0889 11.2856 -25.1070 37.2345 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -675.7083867 0.782099 0. 0.750313 3.096E-9 9.655E-7 5.8658255,-5.9111261,0.0453005,6.6301316,-3.3192187,1.7381434 C01[X(C12H16B1N2O1)] -2.1753426 -0.5909482 -0.2079361 -0.000001207 0.000000101 -0.000002514 0.000000517 0.000000002 0.000000216 -0.000000501 0.000000617 -0.000000057 0.000000221 -0.000000147 -0.000000092 -0.000000342 0.000000659 -0.000000039 0.000000239 0.000000763 -0.000000139 -0.000000340 -0.000001026 0.000000834 0.000000074 0.000004098 0.000001224 -0.000000911 0.000000818 -0.000000176 -0.000000087 -0.000001465 -0.000000611 -0.000000579 0.000000098 0.000000930 0.000000218 -0.000000844 0.000001002 -0.000000102 -0.000000291 0.000000607 0.000000022 0.000000548 -0.000000028 0.000000191 -0.000000790 0.000000754 -0.000000256 -0.000000366 0.000000719 0.000000054 -0.000000688 0.000001069 -0.000000135 -0.000000152 0.000000749 0.000000873 -0.000002618 0.000003180 -0.000000796 0.000002049 -0.000000523 -0.000000003 0.000000650 -0.000000395 -0.000000501 0.000000433 -0.000002185 0.000000617 -0.000000519 -0.000000697 0.000001033 -0.000001039 0.000000020 -0.000000426 0.000000434 0.000000107 0.000000326 -0.000001111 0.000001132 0.000000226 -0.000000923 0.000001110 0.000000723 0.000000149 -0.000001450 0.000000058 0.000000657 -0.000000650 -0.000000001 0.000000459 -0.000001593 0.000000382 0.000000173 -0.000001349 0.000000415 -0.000000728 -0.000001155 198.9522 AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-1.0205,-1.0012,.4982;-2.6349,-1.456,-1.0342;-3.1211,-1.8079,.1811;-3.087,-1.5114,-2.019;-4.075,-2.2431,.461;-2.1305,-1.5227,1.1011;-1.3502,-.9867,-.8282;.2062,-.382,1.1883;.1566,-.4391,2.4063;1.6352,-.3722,.506;2.7208,.2083,1.1936;1.9162,-.8839,-.7749;3.9926,.2969,.6353;2.5556,.6016,2.2017;3.1874,-.8018,-1.3455;1.1351,-1.3986,-1.3424;4.2332,-.2041,-.6457;4.8058,.757,1.2028;-.3949,1.7162,.9415;-1.2071,1.7148,1.6725;.5786,2.0096,1.338;-.6418,2.0691,-.3703;.1647,2.2654,-1.0804;-.7979,-.4774,-1.5067;-2.1727,-1.685,2.0975;3.3633,-1.2161,-2.3419;5.2296,-.1371,-1.0888;-1.848,2.0556,-.9939;-2.9957,1.9942,-.1936;-3.0359,2.839,.5172;-3.8609,2.0492,-.8666;-3.053,1.0524,.3802; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 90 C1[X(C12H16BN2O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9522 AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-1.0205,-1.0012,.4982;-2.6349,-1.456,-1.0342;-3.1211,-1.8079,.1811;-3.087,-1.5114,-2.019;-4.075,-2.2431,.461;-2.1305,-1.5227,1.1011;-1.3502,-.9867,-.8282;.2062,-.382,1.1883;.1566,-.4391,2.4063;1.6352,-.3722,.506;2.7207,.2083,1.1936;1.9162,-.8839,-.7749;3.9926,.2969,.6353;2.5556,.6016,2.2017;3.1874,-.8018,-1.3455;1.1351,-1.3986,-1.3424;4.2332,-.2041,-.6457;4.8058,.757,1.2028;-.3949,1.7162,.9415;-1.2071,1.7148,1.6725;.5786,2.0096,1.338;-.6418,2.0691,-.3703;.1647,2.2654,-1.0804;-.7979,-.4774,-1.5067;-2.1727,-1.685,2.0975;3.3633,-1.2161,-2.3419;5.2296,-.1371,-1.0888;-1.848,2.0556,-.9939;-2.9957,1.9942,-.1936;-3.0359,2.839,.5172;-3.8609,2.0492,-.8666;-3.053,1.0524,.3802; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 1 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 1 1 1 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "47_OMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 7 8 8 8 8 10 10 11 11 12 12 13 13 14 15 15 17 19 19 19 22 22 28 29 29 29 6 7 8 3 4 7 5 6 25 24 9 10 19 21 11 12 13 14 15 16 17 18 21 17 26 27 20 21 22 23 28 29 30 31 32 1.3666 1.3668 1.5377 1.3554 1.085 1.3832 1.0852 1.3817 1.0104 1.0123 1.2203 1.5835 2.1966 2.425 1.4101 1.4076 1.3919 1.0946 1.3958 1.0942 1.3963 1.0932 2.5762 1.3931 1.0933 1.0925 1.0927 1.0913 1.3807 1.0923 1.3579 1.4006 1.1048 1.0975 1.1043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 1 9 9 9 10 10 8 8 11 10 10 13 10 10 15 11 11 17 11 12 12 17 13 13 15 8 8 20 20 21 8 14 19 19 23 22 28 28 28 30 30 31 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 21 21 22 22 22 28 29 29 29 29 29 29 7 8 8 4 7 7 5 6 6 3 25 25 2 24 24 9 10 19 21 10 19 21 19 21 11 12 12 13 14 14 15 16 16 17 18 18 21 17 26 26 15 27 27 20 22 21 22 22 14 19 23 28 28 29 30 31 32 31 32 32 103.669 127.1297 128.5825 130.619 106.7211 122.6545 130.5976 106.633 122.7647 111.5499 122.0244 126.4095 111.4061 121.6175 125.2783 113.3672 121.9394 96.6572 123.1855 117.8434 98.3784 89.4735 101.1043 83.2159 119.1549 124.7496 116.0826 122.2813 118.7442 118.9745 122.1743 120.0299 117.7576 120.1744 119.8856 119.9397 90.1919 120.2321 119.7902 119.9757 119.0418 120.4792 120.4763 97.2962 113.5654 114.8608 120.2019 115.8446 66.3953 131.2605 122.1143 126.3376 111.0443 117.7746 111.3411 107.0649 112.1345 109.1159 108.4237 108.6894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 7 7 8 8 6 6 8 8 6 6 6 6 7 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 19 19 21 21 1 1 9 9 10 10 1 9 10 8 8 12 12 8 8 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 11 11 12 12 26 26 20 22 8 8 20 20 21 21 19 23 22 22 22 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 19 19 19 19 19 19 19 19 22 22 28 28 28 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 10 10 19 19 19 19 19 19 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 21 21 17 17 17 17 21 21 22 22 22 22 22 22 28 28 29 29 29 3 25 3 25 2 24 2 24 9 10 19 21 9 10 19 21 5 6 5 6 1 24 1 24 1 25 1 25 11 12 11 12 11 12 11 12 20 22 20 22 20 22 14 14 14 13 14 13 14 15 16 15 16 17 18 17 18 21 21 17 26 17 26 15 27 15 27 8 19 13 27 13 27 14 14 23 28 23 28 23 28 29 29 30 31 32 -0.6565 177.9683 170.8951 -10.4801 1.3284 167.2132 -170.0538 -4.169 3.29 153.6209 -98.8461 -102.4108 172.7675 -36.9016 70.6314 67.0666 0.9818 -179.8085 -178.1723 1.0374 -1.5245 -166.787 179.2382 13.9757 -0.2439 -178.7952 179.0424 0.4912 -179.8226 1.5415 -30.7456 150.6185 75.0141 -103.6219 55.0508 -123.5852 71.7824 -55.7452 -43.1035 -170.631 -163.7679 68.7046 -173.3884 68.7118 -49.4175 -177.5676 2.4833 1.1846 -178.7645 177.525 -4.7722 -1.1487 176.5542 -0.3389 179.8607 179.6101 -0.1903 -52.73 127.3192 0.269 179.7509 -177.4836 1.9983 -0.6011 179.9937 179.1992 -0.2059 65.0389 66.5798 0.6352 -179.9597 -178.8457 0.5594 95.7347 -117.0745 -77.3631 93.7494 168.1685 -20.7191 22.8384 -166.0492 16.4016 -171.6582 57.7073 176.898 -63.9763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.02970 0.00056 0.00089 0.00583 0.00595 0.00631 0.00770 0.00806 0.01011 0.01115 0.01224 0.01232 0.01442 0.01679 0.01762 0.01808 0.01861 0.01940 0.02076 0.02135 0.02307 0.02395 0.02570 0.02767 0.02829 0.03062 0.03477 0.03780 0.04388 0.05217 0.05543 0.06065 0.06598 0.06984 0.08614 0.08685 0.09774 0.10229 0.10514 0.10930 0.11027 0.11173 0.11794 0.12202 0.12301 0.12575 0.13575 0.14275 0.17679 0.18729 0.19081 0.19321 0.19369 0.20243 0.22047 0.22380 0.23301 0.24635 0.24978 0.27190 0.29483 0.30772 0.32588 0.33134 0.33249 0.33625 0.34560 0.35011 0.35969 0.36145 0.36216 0.36325 0.36386 0.37022 0.38134 0.38519 0.38791 0.39614 0.40658 0.42644 0.44679 0.45077 0.45657 0.47726 0.48333 0.48389 0.49036 0.51922 0.53540 0.57688 R13 R14 D80 A50 D81 1 0.72250 0.25240 -0.23058 0.20577 -0.19630 D74 D79 R29 D75 D10 Angle between quadratic step and forces= 78.74 degrees. 1 2 0.00020362 0.00000003 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.58242 2.58287 2.90586 2.56142 2.05040 2.61381 2.05080 2.61109 1.90940 1.91304 2.30607 2.99243 4.15089 4.58263 2.66466 2.66004 2.63023 2.06852 2.63772 2.06774 2.63871 2.06581 4.86836 2.63257 2.06602 2.06455 2.06494 2.06230 2.60924 2.06409 2.56608 2.64669 2.08776 2.07397 2.08684 1.80937 2.21883 2.24419 2.27973 1.86263 2.14073 2.27936 1.86110 2.14265 1.94691 2.12973 2.20626 1.94440 2.12263 2.18652 1.97863 2.12824 1.68699 2.14999 2.05676 1.71703 1.56161 1.76460 1.45239 2.07964 2.17729 2.02602 2.13421 2.07248 2.07650 2.13234 2.09492 2.05526 2.09744 2.09240 2.09334 1.57415 2.09845 2.09073 2.09397 2.07767 2.10276 2.10271 1.69814 1.98209 2.00470 2.09792 2.02187 1.15882 2.29093 2.13130 2.20501 1.93809 2.05555 1.94327 1.86863 1.95712 1.90443 1.89235 1.89699 -0.01146 3.10613 2.98268 -0.18291 0.02318 2.91842 -2.96800 -0.07276 0.05742 2.68119 -1.72519 -1.78741 3.01536 -0.64405 1.23275 1.17053 0.01714 -3.13825 -3.10969 0.01811 -0.02661 -2.91098 3.12830 0.24392 -0.00426 -3.12056 3.12488 0.00857 -3.13850 0.02690 -0.53661 2.62879 1.30924 -1.80854 0.96082 -2.15697 1.25284 -0.97294 -0.75230 -2.97807 -2.85829 1.19912 -3.02620 1.19925 -0.86250 -3.09914 0.04334 0.02067 -3.12003 3.09840 -0.08329 -0.02005 3.08145 -0.00591 3.13916 3.13479 -0.00332 -0.92031 2.22214 0.00470 3.13724 -3.09767 0.03488 -0.01049 3.14148 3.12762 -0.00359 1.13514 1.16204 0.01109 -3.14089 -3.12145 0.00976 1.67089 -2.04333 -1.35024 1.63623 2.93509 -0.36162 0.39860 -2.89811 0.28626 -2.99600 1.00718 3.08745 -1.11660 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00000 0.00006 0.00002 0.00008 0.00007 0.00009 0.00013 0.00011 0.00005 0.00006 0.00010 0.00008 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00007 -0.00001 -0.00007 -0.00000 0.00002 0.00001 0.00003 -0.00024 -0.00028 -0.00022 -0.00027 -0.00025 -0.00029 -0.00024 -0.00029 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 0.00012 0.00012 0.00010 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 -0.00024 0.00000 -0.00000 0.00000 0.00000 0.00009 0.00010 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00007 0.00003 0.00002 0.00002 2.58242 2.58287 2.90586 2.56142 2.05040 2.61380 2.05080 2.61109 1.90940 1.91304 2.30607 2.99244 4.15094 4.58267 2.66466 2.66004 2.63023 2.06852 2.63773 2.06774 2.63871 2.06581 4.86771 2.63257 2.06602 2.06455 2.06495 2.06230 2.60923 2.06409 2.56607 2.64669 2.08776 2.07396 2.08684 1.80936 2.21884 2.24417 2.27973 1.86263 2.14073 2.27936 1.86110 2.14265 1.94691 2.12973 2.20626 1.94440 2.12263 2.18653 1.97865 2.12820 1.68699 2.14998 2.05678 1.71697 1.56157 1.76464 1.45243 2.07966 2.17728 2.02602 2.13421 2.07248 2.07649 2.13235 2.09491 2.05526 2.09744 2.09240 2.09334 1.57435 2.09845 2.09073 2.09397 2.07767 2.10276 2.10271 1.69814 1.98208 2.00470 2.09792 2.02187 1.15892 2.29104 2.13129 2.20501 1.93809 2.05555 1.94327 1.86863 1.95711 1.90443 1.89236 1.89699 -0.01146 3.10611 2.98266 -0.18295 0.02318 2.91848 -2.96798 -0.07268 0.05749 2.68128 -1.72506 -1.78730 3.01541 -0.64399 1.23285 1.17061 0.01714 -3.13824 -3.10970 0.01811 -0.02661 -2.91105 3.12829 0.24385 -0.00426 -3.12054 3.12489 0.00860 -3.13873 0.02662 -0.53683 2.62852 1.30899 -1.80884 0.96057 -2.15725 1.25287 -0.97290 -0.75227 -2.97805 -2.85829 1.19913 -3.02607 1.19937 -0.86240 -3.09917 0.04331 0.02068 -3.12002 3.09843 -0.08326 -0.02005 3.08144 -0.00592 3.13916 3.13478 -0.00333 -0.92026 2.22219 0.00470 3.13724 -3.09767 0.03488 -0.01049 3.14148 3.12761 -0.00359 1.13499 1.16179 0.01109 -3.14089 -3.12144 0.00977 1.67098 -2.04324 -1.35025 1.63623 2.93508 -0.36162 0.39859 -2.89812 0.28619 -2.99607 1.00721 3.08748 -1.11658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000984 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.182830e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 6 7 8 8 8 8 10 10 11 11 12 12 13 13 14 15 15 17 19 19 19 22 22 28 29 29 29 6 7 8 3 4 7 5 6 25 24 9 10 19 21 11 12 13 14 15 16 17 18 21 17 26 27 20 21 22 23 28 29 30 31 32 1.3666 1.3668 1.5377 1.3554 1.085 1.3832 1.0852 1.3817 1.0104 1.0123 1.2203 1.5835 2.1966 2.425 1.4101 1.4076 1.3919 1.0946 1.3958 1.0942 1.3963 1.0932 2.5762 1.3931 1.0933 1.0925 1.0927 1.0913 1.3807 1.0923 1.3579 1.4006 1.1048 1.0975 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 3 3 4 2 2 5 1 1 3 1 1 2 1 1 1 1 9 9 9 10 10 8 8 11 10 10 13 10 10 15 11 11 17 11 12 12 17 13 13 15 8 8 20 20 21 8 14 19 19 23 22 28 28 28 30 30 31 1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 21 21 22 22 22 28 29 29 29 29 29 29 7 8 8 4 7 7 5 6 6 3 25 25 2 24 24 9 10 19 21 10 19 21 19 21 11 12 12 13 14 14 15 16 16 17 18 18 21 17 26 26 15 27 27 20 22 21 22 22 14 19 23 28 28 29 30 31 32 31 32 32 103.669 127.1297 128.5825 130.619 106.7211 122.6545 130.5976 106.633 122.7647 111.5499 122.0244 126.4095 111.4061 121.6175 125.2783 113.3672 121.9394 96.6572 123.1855 117.8434 98.3784 89.4735 101.1043 83.2159 119.1549 124.7496 116.0826 122.2813 118.7442 118.9745 122.1743 120.0299 117.7576 120.1744 119.8856 119.9397 90.1919 120.2321 119.7902 119.9757 119.0418 120.4792 120.4763 97.2962 113.5654 114.8608 120.2019 115.8446 66.3953 131.2605 122.1143 126.3376 111.0443 117.7746 111.3411 107.0649 112.1345 109.1159 108.4237 108.6894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 7 8 8 6 6 8 8 6 6 6 6 7 7 7 7 4 4 7 7 3 3 4 4 2 2 5 5 1 1 9 9 19 19 21 21 1 1 9 9 10 10 1 9 10 8 8 12 12 8 8 11 11 10 10 14 14 10 13 10 10 16 16 11 11 18 18 11 11 12 12 26 26 20 22 8 8 20 20 21 21 19 23 22 22 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 19 19 19 19 19 19 19 19 22 22 28 28 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 3 7 7 7 7 6 6 6 6 10 10 10 10 10 10 10 10 19 19 19 19 19 19 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 15 17 17 17 17 21 21 17 17 17 17 21 21 22 22 22 22 22 22 28 28 29 29 3 25 3 25 2 24 2 24 9 10 19 21 9 10 19 21 5 6 5 6 1 24 1 24 1 25 1 25 11 12 11 12 11 12 11 12 20 22 20 22 20 22 14 14 14 13 14 13 14 15 16 15 16 17 18 17 18 21 21 17 26 17 26 15 27 15 27 8 19 13 27 13 27 14 14 23 28 23 28 23 28 29 29 30 31 -0.6565 177.9683 170.8951 -10.4801 1.3284 167.2132 -170.0538 -4.169 3.29 153.6209 -98.8461 -102.4108 172.7675 -36.9016 70.6314 67.0666 0.9818 -179.8085 -178.1723 1.0374 -1.5245 -166.787 179.2382 13.9757 -0.2439 -178.7952 179.0424 0.4912 -179.8226 1.5415 -30.7456 150.6185 75.0141 -103.6219 55.0508 -123.5852 71.7824 -55.7452 -43.1035 -170.631 -163.7679 68.7046 -173.3884 68.7118 -49.4175 -177.5676 2.4833 1.1846 -178.7645 177.525 -4.7722 -1.1487 176.5542 -0.3389 179.8607 179.6101 -0.1903 -52.73 127.3192 0.269 179.7509 -177.4836 1.9983 -0.6011 179.9937 179.1992 -0.2059 65.0389 66.5798 0.6352 -179.9597 -178.8457 0.5594 95.7347 -117.0745 -77.3631 93.7494 168.1685 -20.7191 22.8384 -166.0492 16.4016 -171.6582 57.7073 176.898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 320 A 304 A 304 512 320 58 57 1050.7071893873 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0257811878 0.000000 2.271839 0.000000 2.272394 1.355444 0.000000 3.296498 1.085023 2.220229 0.000000 3.297523 2.220230 1.085237 2.768067 0.000000 1.366555 2.195126 1.381730 3.263471 2.170242 0.000000 1.366795 1.383166 2.197542 2.170246 3.265804 2.149040 0.000000 1.537716 3.763625 3.757498 4.733671 4.724579 2.601713 2.618046 0.000000 2.311337 4.545682 4.191449 5.590494 4.994466 2.847476 3.609951 1.220320 0.000000 2.729189 4.666928 4.978872 5.474704 6.009063 3.982226 3.327151 1.583525 2.408696 0.000000 3.992977 6.034579 6.262426 6.856284 7.261475 5.151664 4.699819 2.582921 2.909435 1.410079 0.000000 3.202957 4.594246 5.209849 5.193649 6.266592 4.505937 3.268461 2.651420 3.662491 1.407634 2.390631 0.000000 5.180311 7.055753 7.432487 7.774082 8.459853 6.404731 5.686377 3.886351 4.288775 2.453972 1.391858 2.773823 0.000000 4.273199 6.453431 6.489575 7.356562 7.422165 5.261559 5.192159 2.741248 2.623105 2.161259 1.094616 3.387563 2.147447 0.000000 4.598461 5.867185 6.568133 6.350224 7.621298 5.897976 4.570734 3.934993 4.836707 2.454031 2.772282 1.395824 2.403980 3.866758 0.000000 2.862239 3.782975 4.539146 4.277453 5.577718 4.080492 2.571139 2.881122 3.991341 2.172633 3.395317 1.094201 3.866722 4.310442 2.137343 0.000000 5.435594 6.992054 7.572448 7.561785 8.626087 6.729560 5.640928 4.428546 5.097933 2.846846 2.416775 2.418095 1.396345 3.401656 1.393096 3.392736 0.000000 6.126508 8.078704 8.393983 8.821689 9.403211 7.302041 6.712789 4.738561 4.949216 3.437086 2.156062 3.866942 1.093182 2.466833 3.397508 4.959737 2.160672 0.000000 2.823576 4.357081 4.519953 5.140995 5.426839 3.678058 3.368994 2.196558 2.663681 2.944864 3.470545 3.879149 4.621566 3.396494 4.940059 4.154482 5.256100 5.294892 0.000000 2.964907 4.406688 4.277509 5.250683 5.035630 3.414692 3.684000 2.574599 2.652816 3.714123 4.234029 4.743200 5.488518 3.959499 5.895240 4.926381 6.217207 6.106837 1.092721 0.000000 3.511048 5.288111 5.440547 6.091260 6.364812 4.457808 4.170130 2.425024 2.704725 2.735149 2.802499 3.824283 3.883622 2.576223 4.680896 4.371498 4.710773 4.410929 1.091322 1.840577 0.000000 3.213230 4.103622 4.634920 4.638694 5.574395 4.157203 3.170066 3.025955 3.825989 3.451381 4.149088 3.927702 5.062563 4.358015 4.884214 4.015890 5.385966 5.819986 1.380748 2.149064 2.100288 0.000000 3.816785 4.657114 5.383288 5.071383 6.377944 4.937263 3.596481 3.486805 4.412684 3.411147 3.992061 3.616539 4.633801 4.388322 4.314532 3.799456 4.779199 5.387813 2.168643 3.124686 2.466866 1.092269 0.000000 2.084158 2.134334 3.164849 2.563507 4.210636 3.109560 1.012338 2.877606 4.027925 3.159425 4.488116 2.840297 5.304426 5.115007 4.001733 2.147584 5.111573 6.345619 3.311878 3.883419 4.021482 2.792950 2.937949 0.000000 2.086340 3.173948 2.141833 4.220420 2.570715 1.010413 3.118302 2.860679 2.659474 4.330829 5.324217 5.060777 6.639043 5.253240 6.431578 4.780836 7.124159 7.447361 4.008121 3.559690 4.668647 4.746295 5.582857 4.042148 0.000000 5.227814 6.143731 6.983062 6.465113 8.014972 6.490779 4.955883 4.808859 5.782030 3.436439 3.865458 2.158692 3.398336 4.959920 1.093289 2.448908 2.158225 4.305658 5.788210 6.752347 5.630327 5.542542 4.893207 4.307962 7.111618 0.000000 6.506078 7.974457 8.610358 8.480531 9.665038 7.802976 6.639499 5.520826 6.167853 3.939353 3.409273 3.410934 2.165855 4.303875 2.162898 4.291911 1.092510 2.496098 6.260370 7.244712 5.668253 6.313182 5.605874 6.051522 8.206211 2.493463 0.000000 3.500743 3.598923 4.234152 3.912761 5.055254 4.156051 3.087185 3.863096 4.669356 4.502859 5.391732 4.780946 6.313458 5.631839 5.800286 4.577322 6.496786 7.126313 2.443839 2.763424 3.365707 1.357912 2.025386 2.789595 4.863561 6.299056 7.410042 0.000000 3.654125 3.569434 3.822570 3.953461 4.421349 3.846182 3.463546 4.219996 4.755763 5.247294 6.147501 5.722611 7.239125 6.204383 6.882999 5.467614 7.569312 8.021493 2.851308 2.599899 3.888680 2.361783 3.293639 3.558611 4.411695 7.440301 8.543981 1.400568 0.000000 4.337053 4.584240 4.659861 5.036011 5.187609 4.492790 4.391801 4.619209 4.950468 5.668421 6.365347 6.328760 7.475105 6.253747 7.446840 6.230051 7.965775 8.142346 2.900992 2.437881 3.798252 2.666947 3.622865 4.483750 4.869251 8.097428 8.930599 2.075664 1.104797 0.000000 4.385846 3.717239 4.064740 3.821665 4.498051 4.429933 3.939782 5.164770 5.748347 6.160664 7.138041 6.479708 8.185620 7.258243 7.618171 6.088862 8.404831 9.003562 3.923427 3.688005 4.956922 3.257246 4.037052 4.021910 5.057694 8.063981 9.352360 2.016987 1.097495 1.794218 0.000000 2.891766 2.909878 2.868008 3.511445 3.451289 2.828708 2.918473 3.651453 4.078127 4.901438 5.891564 5.456776 7.090623 5.914244 6.734902 5.149273 7.464602 7.907279 2.796662 2.348668 3.875870 2.722345 3.736072 3.314552 3.349260 7.329693 8.495541 2.084848 1.104307 1.791991 1.789054 0.000000 C12H16BN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9522 AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-.9924,-1.002,.5474;-2.6098,-1.5458,-.9526;-3.0775,-1.8648,.279;-3.0692,-1.646,-1.9304;-4.0191,-2.3104,.5832;-2.0853,-1.5257,1.1789;-1.334,-1.0417,-.7755;.2263,-.3322,1.2034;.1887,-.3471,2.4231;1.6487,-.3155,.5076;2.7272,.3124,1.1639;1.9297,-.8662,-.757;3.9919,.4087,.5907;2.5623,.7376,2.159;3.1937,-.7769,-1.3424;1.1552,-1.4176,-1.2986;4.2322,-.1321,-.6741;4.7997,.9062,1.1338;-.423,1.7424,.8885;-1.2285,1.7493,1.6268;.5473,2.0707,1.265;-.689,2.0431,-.4326;.1066,2.2315,-1.1568;-.799,-.545,-1.4769;-2.1152,-1.6534,2.1808;3.37,-1.2223,-2.3251;5.2229,-.0593,-1.1288;-1.9001,1.9812,-1.0438;-3.0391,1.9234,-.2309;-3.0917,2.7919,.45;-3.9112,1.9357,-.8971;-3.0706,1.0015,.3763; 0.8837409 0.3398889 0.2990277 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= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -675.708386729912 -675.708386730 1 0.7821 6.683253947592e+02 -3.668941026486e+03 1.274225836797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572651034 LenY= 1572548193 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7821 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9649 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.86D-14 1.01D-09 XBig12= 2.12D+02 5.61D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.86D-14 1.01D-09 XBig12= 2.19D+01 1.00D+00. 96 vectors produced by pass 2 Test12= 2.86D-14 1.01D-09 XBig12= 4.49D-01 1.01D-01. 96 vectors produced by pass 3 Test12= 2.86D-14 1.01D-09 XBig12= 8.19D-03 1.83D-02. 96 vectors produced by pass 4 Test12= 2.86D-14 1.01D-09 XBig12= 8.49D-05 1.15D-03. 96 vectors produced by pass 5 Test12= 2.86D-14 1.01D-09 XBig12= 8.27D-07 9.11D-05. 96 vectors produced by pass 6 Test12= 2.86D-14 1.01D-09 XBig12= 8.01D-09 7.78D-06. 61 vectors produced by pass 7 Test12= 2.86D-14 1.01D-09 XBig12= 7.41D-11 5.70D-07. 10 vectors produced by pass 8 Test12= 2.86D-14 1.01D-09 XBig12= 6.26D-13 5.21D-08. 3 vectors produced by pass 9 Test12= 2.86D-14 1.01D-09 XBig12= 5.28D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 746 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.009 24.278 159.161 -1.472 7.695 145.883 211.063 23.320 164.080 -1.870 7.505 191.311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N N B H C C C C H C H C H C H H C H H H H H O C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 1 1 1 1 17 13 1 1 1 -0.00361 0.00155 -0.00583 -0.00046 -0.00003 0.03423 0.03335 0.07194 -0.00489 -0.02362 0.00878 0.00978 -0.00651 -0.00070 -0.00694 -0.00063 0.00842 0.00030 -0.06111 0.00619 0.00637 0.09116 -0.00720 -0.00134 -0.00167 0.00031 -0.00068 0.04050 -0.00138 0.00220 -0.00021 0.00159 -4.05588 1.74432 -6.54902 -2.04951 -0.12158 11.06081 10.77457 103.18809 -21.87982 -26.54909 9.87378 10.98946 -7.31968 -3.11297 -7.79946 -2.79805 9.47100 1.33036 -68.70435 27.66154 28.47066 102.48600 -32.19642 -5.97631 -7.44978 1.39739 -3.03285 -24.54917 -1.55362 9.83765 -0.95102 7.09335 -1.44724 0.62242 -2.33685 -0.73132 -0.04338 3.94677 3.84463 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-0.2193 0.9711 -0.0939 0.5851 0.208 0.7838 -0.0035 -0.0013 0.0049 -1.884 -0.714 2.598 -0.672 -0.255 0.927 -0.628 -0.238 0.866 4 H 1 -0.3973 0.8091 0.4331 0.2779 -0.3437 0.897 0.8746 0.4767 -0.0883 -0.0023 -9.0E-4 0.0032 -1.211 -0.487 1.697 -0.432 -0.174 0.606 -0.404 -0.162 0.566 5 H 1 0.389 0.1044 0.9153 0.7964 0.4612 -0.3911 -0.463 0.8811 0.0963 -0.1143 -0.1078 0.2221 -4.408 -4.157 8.565 -1.573 -1.483 3.056 -1.47 -1.387 2.857 6 N 14 -0.552 -0.5057 0.663 0.6892 0.1708 0.7042 -0.4693 0.8456 0.2542 -0.1195 -0.1158 0.2353 -4.608 -4.466 9.073 -1.644 -1.593 3.238 -1.537 -1.49 3.027 7 N 14 -0.5216 0.0103 0.8532 0.8024 0.346 0.4863 -0.2902 0.9382 -0.1887 -0.0928 -0.0836 0.1764 -15.88 -14.319 30.199 -5.666 -5.109 10.776 -5.297 -4.776 10.073 8 B 11 0.9681 0.2231 -0.1143 -0.215 0.9734 0.0786 0.1289 -0.0515 0.9903 -0.0159 -0.0022 0.0181 -8.462 -1.173 9.636 -3.02 -0.419 3.438 -2.823 -0.391 3.214 9 H 1 -0.0925 0.9056 -0.4139 -0.6675 0.252 0.7007 0.7388 0.3411 0.5812 -0.0261 0.0097 0.0164 -3.502 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -675.7083867 0.782099 0. 0.750313 8.474E-10 9.651E-7 0.264962 0.2801442 -675.4282425 -675.4272984 -675.487829 5.865826,-5.9111259,0.0452999,6.6301321,-3.3192198,1.7381427 C01 [X(C12H16B1N2O1)] -2.1753429 -0.590948 -0.2079359 1.1344316 1.5021457 -0.0025163 0.5435172 0.4729431 0.0501325 0.5040754 0.7422017 0.2283075 0.1126968 -0.078561 -0.1487243 0.1151066 -0.148841 -0.0258331 0.0405704 0.043991 -0.0188105 -0.0690379 -0.0280009 0.2332111 0.0505426 -0.074743 0.0446813 -0.0402314 -0.1716769 0.2850649 0.0768248 -0.0406333 -0.0134416 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0.0465429 0.0072733 0.0156035 -0.0117043 -0.0758775 0.0880107 -0.0713237 0.0988066 0.0834276 -0.0263811 -0.0901219 -0.0847784 -0.0652572 0.053184 -0.0473097 -0.0757576 -0.0353182 0.0127213 -0.1255093 0.0379613 -0.0771199 0.0238246 -0.1274494 -0.0055295 0.0393766 0.0074796 -0.1049421 -0.0572847 -0.0587555 -0.0661512 -0.0825997 0.0714783 -0.0533069 -0.0769358 -0.0561154 0.0240909 -0.4181338 -0.3077011 -0.0492484 0.411963 0.9250497 0.0365564 -0.3664715 -0.6238898 -0.2054575 -0.0366101 0.031622 0.0848842 -0.0173681 -0.0271225 -0.0181009 0.0478966 -0.0638445 0.0134678 0.0196854 -0.0129915 -0.0360079 -0.181903 -0.0287112 -0.0212086 -0.0462312 -0.0559082 0.0442946 0.8784826 -0.6585207 0.3577195 -0.0895471 -0.718834 -0.0890676 0.6207609 0.2253485 0.4211954 -0.0313945 -0.0098642 0.032832 -0.0101473 0.1607268 0.0052756 0.0449565 0.0317583 -0.0044211 0.1977242 -0.1181118 -0.0329862 -0.0453694 0.2228808 0.0658943 0.0028214 0.0361109 0.2606077 0.1857881 -0.0379944 -0.0605073 -0.0143213 0.2676762 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-0.000000332 -0.000001027 0.000000811 0.000000083 0.000004111 0.000001231 -0.000000912 0.000000816 -0.000000175 -0.000000086 -0.000001466 -0.000000615 -0.000000579 0.000000101 0.000000938 0.000000223 -0.000000844 0.000001000 -0.000000103 -0.000000290 0.000000613 0.000000022 0.000000547 -0.000000029 0.000000186 -0.000000793 0.000000750 -0.000000258 -0.000000366 0.000000717 0.000000054 -0.000000690 0.000001065 -0.000000134 -0.000000152 0.000000750 0.000000872 -0.000002625 0.000003178 -0.000000797 0.000002049 -0.000000522 -0.000000002 0.000000651 -0.000000393 -0.000000504 0.000000434 -0.000002200 0.000000611 -0.000000518 -0.000000690 0.000001046 -0.000001027 0.000000005 -0.000000424 0.000000437 0.000000093 0.000000326 -0.000001110 0.000001133 0.000000230 -0.000000922 0.000001108 0.000000731 0.000000148 -0.000001440 0.000000056 0.000000660 -0.000000648 -0.000000001 0.000000453 -0.000001598 0.000000385 0.000000173 -0.000001346 0.000000416 -0.000000725 -0.000001157 198.9522 AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-1.0205,-1.0012,.4982;-2.6349,-1.456,-1.0342;-3.1211,-1.8079,.1811;-3.087,-1.5114,-2.019;-4.075,-2.2431,.461;-2.1305,-1.5227,1.1011;-1.3502,-.9867,-.8282;.2062,-.382,1.1883;.1566,-.4391,2.4063;1.6352,-.3722,.506;2.7208,.2083,1.1936;1.9162,-.8839,-.7749;3.9926,.2969,.6353;2.5556,.6016,2.2017;3.1874,-.8018,-1.3455;1.1351,-1.3986,-1.3424;4.2332,-.2041,-.6457;4.8058,.757,1.2028;-.3949,1.7162,.9415;-1.2071,1.7148,1.6725;.5786,2.0096,1.338;-.6418,2.0691,-.3703;.1647,2.2654,-1.0804;-.7979,-.4774,-1.5067;-2.1727,-1.685,2.0975;3.3633,-1.2161,-2.3419;5.2296,-.1371,-1.0888;-1.848,2.0556,-.9939;-2.9957,1.9942,-.1936;-3.0359,2.839,.5172;-3.8609,2.0492,-.8666;-3.053,1.0524,.3802; Gaussian 16 7-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C12H16BN2O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9522 AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-1.0205,-1.0012,.4982;-2.6349,-1.456,-1.0342;-3.1211,-1.8079,.1811;-3.087,-1.5114,-2.019;-4.075,-2.2431,.461;-2.1305,-1.5227,1.1011;-1.3502,-.9867,-.8282;.2062,-.382,1.1883;.1566,-.4391,2.4063;1.6352,-.3722,.506;2.7207,.2083,1.1936;1.9162,-.8839,-.7749;3.9926,.2969,.6353;2.5556,.6016,2.2017;3.1874,-.8018,-1.3455;1.1351,-1.3986,-1.3424;4.2332,-.2041,-.6457;4.8058,.757,1.2028;-.3949,1.7162,.9415;-1.2071,1.7148,1.6725;.5786,2.0096,1.338;-.6418,2.0691,-.3703;.1647,2.2654,-1.0804;-.7979,-.4774,-1.5067;-2.1727,-1.685,2.0975;3.3633,-1.2161,-2.3419;5.2296,-.1371,-1.0888;-1.848,2.0556,-.9939;-2.9957,1.9942,-.1936;-3.0359,2.839,.5172;-3.8609,2.0492,-.8666;-3.053,1.0524,.3802; chk=47_OMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 1 1 14 14 11 1 12 12 12 12 1 12 1 12 1 12 1 1 12 1 1 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 11.0093053 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 2 2 3 1 0 0 0 0 1 0 1 0 1 0 1 1 0 1 1 1 1 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 2.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "47_OMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 816 A 720 A 720 1088 816 58 57 1050.7071893873 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0257811878 0.000000 2.271839 0.000000 2.272394 1.355444 0.000000 3.296498 1.085023 2.220229 0.000000 3.297523 2.220230 1.085237 2.768067 0.000000 1.366555 2.195126 1.381730 3.263471 2.170242 0.000000 1.366795 1.383166 2.197542 2.170246 3.265804 2.149040 0.000000 1.537716 3.763625 3.757498 4.733671 4.724579 2.601713 2.618046 0.000000 2.311337 4.545682 4.191449 5.590494 4.994466 2.847476 3.609951 1.220320 0.000000 2.729189 4.666928 4.978872 5.474704 6.009063 3.982226 3.327151 1.583525 2.408696 0.000000 3.992977 6.034579 6.262426 6.856284 7.261475 5.151664 4.699819 2.582921 2.909435 1.410079 0.000000 3.202957 4.594246 5.209849 5.193649 6.266592 4.505937 3.268461 2.651420 3.662491 1.407634 2.390631 0.000000 5.180311 7.055753 7.432487 7.774082 8.459853 6.404731 5.686377 3.886351 4.288775 2.453972 1.391858 2.773823 0.000000 4.273199 6.453431 6.489575 7.356562 7.422165 5.261559 5.192159 2.741248 2.623105 2.161259 1.094616 3.387563 2.147447 0.000000 4.598461 5.867185 6.568133 6.350224 7.621298 5.897976 4.570734 3.934993 4.836707 2.454031 2.772282 1.395824 2.403980 3.866758 0.000000 2.862239 3.782975 4.539146 4.277453 5.577718 4.080492 2.571139 2.881122 3.991341 2.172633 3.395317 1.094201 3.866722 4.310442 2.137343 0.000000 5.435594 6.992054 7.572448 7.561785 8.626087 6.729560 5.640928 4.428546 5.097933 2.846846 2.416775 2.418095 1.396345 3.401656 1.393096 3.392736 0.000000 6.126508 8.078704 8.393983 8.821689 9.403211 7.302041 6.712789 4.738561 4.949216 3.437086 2.156062 3.866942 1.093182 2.466833 3.397508 4.959737 2.160672 0.000000 2.823576 4.357081 4.519953 5.140995 5.426839 3.678058 3.368994 2.196558 2.663681 2.944864 3.470545 3.879149 4.621566 3.396494 4.940059 4.154482 5.256100 5.294892 0.000000 2.964907 4.406688 4.277509 5.250683 5.035630 3.414692 3.684000 2.574599 2.652816 3.714123 4.234029 4.743200 5.488518 3.959499 5.895240 4.926381 6.217207 6.106837 1.092721 0.000000 3.511048 5.288111 5.440547 6.091260 6.364812 4.457808 4.170130 2.425024 2.704725 2.735149 2.802499 3.824283 3.883622 2.576223 4.680896 4.371498 4.710773 4.410929 1.091322 1.840577 0.000000 3.213230 4.103622 4.634920 4.638694 5.574395 4.157203 3.170066 3.025955 3.825989 3.451381 4.149088 3.927702 5.062563 4.358015 4.884214 4.015890 5.385966 5.819986 1.380748 2.149064 2.100288 0.000000 3.816785 4.657114 5.383288 5.071383 6.377944 4.937263 3.596481 3.486805 4.412684 3.411147 3.992061 3.616539 4.633801 4.388322 4.314532 3.799456 4.779199 5.387813 2.168643 3.124686 2.466866 1.092269 0.000000 2.084158 2.134334 3.164849 2.563507 4.210636 3.109560 1.012338 2.877606 4.027925 3.159425 4.488116 2.840297 5.304426 5.115007 4.001733 2.147584 5.111573 6.345619 3.311878 3.883419 4.021482 2.792950 2.937949 0.000000 2.086340 3.173948 2.141833 4.220420 2.570715 1.010413 3.118302 2.860679 2.659474 4.330829 5.324217 5.060777 6.639043 5.253240 6.431578 4.780836 7.124159 7.447361 4.008121 3.559690 4.668647 4.746295 5.582857 4.042148 0.000000 5.227814 6.143731 6.983062 6.465113 8.014972 6.490779 4.955883 4.808859 5.782030 3.436439 3.865458 2.158692 3.398336 4.959920 1.093289 2.448908 2.158225 4.305658 5.788210 6.752347 5.630327 5.542542 4.893207 4.307962 7.111618 0.000000 6.506078 7.974457 8.610358 8.480531 9.665038 7.802976 6.639499 5.520826 6.167853 3.939353 3.409273 3.410934 2.165855 4.303875 2.162898 4.291911 1.092510 2.496098 6.260370 7.244712 5.668253 6.313182 5.605874 6.051522 8.206211 2.493463 0.000000 3.500743 3.598923 4.234152 3.912761 5.055254 4.156051 3.087185 3.863096 4.669356 4.502859 5.391732 4.780946 6.313458 5.631839 5.800286 4.577322 6.496786 7.126313 2.443839 2.763424 3.365707 1.357912 2.025386 2.789595 4.863561 6.299056 7.410042 0.000000 3.654125 3.569434 3.822570 3.953461 4.421349 3.846182 3.463546 4.219996 4.755763 5.247294 6.147501 5.722611 7.239125 6.204383 6.882999 5.467614 7.569312 8.021493 2.851308 2.599899 3.888680 2.361783 3.293639 3.558611 4.411695 7.440301 8.543981 1.400568 0.000000 4.337053 4.584240 4.659861 5.036011 5.187609 4.492790 4.391801 4.619209 4.950468 5.668421 6.365347 6.328760 7.475105 6.253747 7.446840 6.230051 7.965775 8.142346 2.900992 2.437881 3.798252 2.666947 3.622865 4.483750 4.869251 8.097428 8.930599 2.075664 1.104797 0.000000 4.385846 3.717239 4.064740 3.821665 4.498051 4.429933 3.939782 5.164770 5.748347 6.160664 7.138041 6.479708 8.185620 7.258243 7.618171 6.088862 8.404831 9.003562 3.923427 3.688005 4.956922 3.257246 4.037052 4.021910 5.057694 8.063981 9.352360 2.016987 1.097495 1.794218 0.000000 2.891766 2.909878 2.868008 3.511445 3.451289 2.828708 2.918473 3.651453 4.078127 4.901438 5.891564 5.456776 7.090623 5.914244 6.734902 5.149273 7.464602 7.907279 2.796662 2.348668 3.875870 2.722345 3.736072 3.314552 3.349260 7.329693 8.495541 2.084848 1.104307 1.791991 1.789054 0.000000 C12H16BN2O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9522 AuxInfo=1/0/N:17,13,15,11,12,2,3,10,1,8,7,6;19,29,22,28/E:(2,3)(4,5)(6,7)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:32nC3C3C3HHNNBHC3C3C3C3HC3HC3HC3HHC3HHHHHOCHHH/rB:;s2;s2;s3;s1s3;s1s2;s1;s8;s8;s10;s10;s11;s11;s12;s12;s13s15;s13;;s19;s19;s19;s22;s7;s6;s15;s17;s22;s28;s29;s29;s29;/rC:-.9924,-1.002,.5474;-2.6098,-1.5458,-.9526;-3.0775,-1.8648,.279;-3.0692,-1.646,-1.9304;-4.0191,-2.3104,.5832;-2.0853,-1.5257,1.1789;-1.334,-1.0417,-.7755;.2263,-.3322,1.2034;.1887,-.3471,2.4231;1.6487,-.3155,.5076;2.7272,.3124,1.1639;1.9297,-.8662,-.757;3.9919,.4087,.5907;2.5623,.7376,2.159;3.1937,-.7769,-1.3424;1.1552,-1.4176,-1.2986;4.2322,-.1321,-.6741;4.7997,.9062,1.1338;-.423,1.7424,.8885;-1.2285,1.7493,1.6268;.5473,2.0707,1.265;-.689,2.0431,-.4326;.1066,2.2315,-1.1568;-.799,-.545,-1.4769;-2.1152,-1.6534,2.1808;3.37,-1.2223,-2.3251;5.2229,-.0593,-1.1288;-1.9001,1.9812,-1.0438;-3.0391,1.9234,-.2309;-3.0917,2.7919,.45;-3.9112,1.9357,-.8971;-3.0706,1.0015,.3763; 0.8837409 0.3398889 0.2990277 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= 809 809 809 809 809 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -676.093347272528 -676.263515472830 -0.170168200302 -676.439702291325 -0.176186818494 -676.439960909803 -0.000258618478 -676.440011336388 -0.000050426585 -676.440020873077 -0.000009536689 -676.440021692633 -0.000000819556 -676.440021902957 -0.000000210325 -676.440021984241 -0.000000081284 -676.440022018670 -0.000000034429 -676.440022026365 -0.000000007695 -676.440022027771 -0.000000001405 -676.440022028202 -0.000000000432 -676.440022028329 -0.000000000127 -676.440022028369 -0.000000000040 -676.440022028421 -0.000000000053 -676.440022028377 0.000000000044 -676.440022028 17 0.7817 6.727107949152e+02 -3.674667271559e+03 1.274835046415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571514650 LenY= 1570847978 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C H H N N B H C C C C H C H C H C H H C H H H H H O C H H H 13 13 13 1 1 14 14 11 1 13 13 13 13 1 13 1 13 1 13 1 1 13 1 1 1 1 1 17 13 1 1 1 -0.01374 -0.00091 -0.00403 -0.00046 -0.00004 0.01741 0.01663 0.03967 -0.00528 -0.01562 0.00359 0.00439 -0.00338 -0.00067 -0.00360 -0.00060 0.00309 0.00028 -0.03343 0.00640 0.00673 0.03209 -0.00728 -0.00140 -0.00166 0.00030 -0.00067 0.01936 -0.00058 0.00221 -0.00022 0.00160 -15.44980 -1.02028 -4.52676 -2.06018 -0.17231 5.62502 5.37229 56.90214 -23.60716 -17.56544 4.04132 4.93321 -3.79539 -2.97641 -4.04384 -2.69010 3.46867 1.24566 -37.58096 28.62811 30.06613 36.07599 -32.55544 -6.25653 -7.43826 1.33787 -2.99407 -11.73529 -0.65481 9.88881 -0.98050 7.15697 -5.51287 -0.36406 -1.61526 -0.73512 -0.06148 2.00715 1.91697 20.30410 -8.42362 -6.26779 1.44204 1.76029 -1.35429 -1.06206 -1.44294 -0.95990 1.23771 0.44448 -13.40982 10.21522 10.72834 12.87281 -11.61659 -2.23249 -2.65416 0.47739 -1.06836 -4.18744 -0.23365 3.52857 -0.34987 2.55378 -5.15350 -0.34033 -1.50997 -0.68720 -0.05748 1.87630 1.79200 18.98051 -7.87450 -5.85920 1.34804 1.64554 -1.26600 -0.99283 -1.34888 -0.89732 1.15702 0.41551 -12.53566 9.54931 10.02898 12.03365 -10.85933 -2.08695 -2.48114 0.44627 -0.99871 -3.91447 -0.21842 3.29855 -0.32706 2.38731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.022532 -0.001328 0.006287 -0.000580 0.001915 -0.039268 -0.040493 -0.067000 -0.015185 0.012866 -0.010557 -0.016049 0.009797 0.000107 0.011503 0.001297 -0.017914 0.001324 0.073220 -0.006235 -0.009962 -0.269578 0.001923 -0.008453 -0.007676 0.001992 0.003129 -0.218626 0.007586 0.003742 0.005612 0.003173 0.107346 0.018338 -0.007609 -0.000910 -0.000832 0.154584 0.139485 0.153678 -0.001648 -0.019345 0.019714 0.021398 -0.014492 -0.001370 -0.014965 -0.000931 0.031278 -0.001135 -0.177665 0.001533 0.000564 0.526549 0.003714 0.007258 -0.004677 -0.000988 -0.001049 0.431686 -0.005340 -0.001921 -0.002008 -0.000827 -0.084814 -0.017010 0.001322 0.001490 -0.001083 -0.115316 -0.098992 -0.086678 0.016833 0.006479 -0.009157 -0.005349 0.004694 0.001263 0.003461 -0.000366 -0.013364 -0.000189 0.104445 0.004703 0.009398 -0.256971 -0.005637 0.001194 0.012353 -0.001005 -0.002080 -0.213061 -0.002247 -0.001820 -0.003604 -0.002345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.111393 -0.019021 0.003828 0.000324 0.002038 -0.140675 -0.147526 -0.074748 -0.003568 0.005135 -0.018755 -0.014845 0.007437 0.000246 0.007503 -0.000670 -0.017203 -0.000066 0.044335 -0.001011 -0.002289 -0.079140 0.003991 0.003548 -0.001131 0.000096 -0.000538 -0.015960 0.001055 -0.002453 -0.000541 0.000047 0.001482 0.000473 0.004235 0.003762 -0.000098 -0.016829 -0.043056 0.018668 0.003937 0.001487 0.011626 0.006436 -0.004383 0.001808 -0.004689 -0.000749 0.006924 -0.000718 0.005188 0.007987 -0.000265 -0.020616 -0.034312 -0.007918 -0.005022 -0.000876 -0.002351 -0.016273 -0.005002 -0.004007 0.000246 -0.002946 -0.002826 0.005261 -0.006113 0.001076 -0.000728 0.027184 0.081108 -0.047248 -0.000765 0.014933 -0.025588 -0.029720 0.011289 0.001118 0.012836 0.001567 -0.027445 0.000172 -0.013782 0.000205 -0.001903 0.140725 -0.000754 -0.004022 -0.001535 0.000199 -0.001559 0.083161 -0.002267 0.001008 -0.000245 -0.001781 0.8643 0.4976 0.0725 -0.0691 -0.0254 0.9973 -0.4981 0.867 -0.0124 -0.0865 -0.0848 0.1714 -11.613 -11.385 22.998 -4.144 -4.063 8.206 -3.874 -3.798 7.671 1 C 13 -0.3502 -0.3033 0.8862 0.7841 0.4225 0.4545 -0.5123 0.8541 0.0898 -0.019 -0.0113 0.0303 -2.549 -1.517 4.066 -0.91 -0.541 1.451 -0.85 -0.506 1.356 2 C 13 -0.2794 0.8401 0.465 -0.3918 -0.5419 0.7435 0.8766 0.0256 0.4806 -0.0123 0.0035 0.0087 -1.646 0.476 1.17 -0.587 0.17 0.418 -0.549 0.159 0.39 3 C 13 0.7723 0.1583 -0.6152 -0.2411 0.969 -0.0533 0.5877 0.1895 0.7866 -0.0035 -0.001 0.0046 -1.873 -0.56 2.433 -0.668 -0.2 0.868 -0.625 -0.187 0.812 4 H 1 -0.3798 0.7962 0.471 0.3088 -0.3708 0.8759 0.872 0.4781 -0.105 -0.0022 -8.0E-4 0.003 -1.193 -0.431 1.624 -0.426 -0.154 0.579 -0.398 -0.144 0.542 5 H 1 0.3535 0.0892 0.9312 0.8124 0.4641 -0.3529 -0.4637 0.8813 0.0916 -0.1191 -0.1123 0.2314 -4.593 -4.332 8.926 -1.639 -1.546 3.185 -1.532 -1.445 2.977 6 N 14 -0.5231 -0.5021 0.6887 0.7098 0.1907 0.6781 -0.4718 0.8435 0.2567 -0.1254 -0.1213 0.2467 -4.838 -4.677 9.514 -1.726 -1.669 3.395 -1.614 -1.56 3.174 7 N 14 -0.4662 0.0275 0.8843 0.8355 0.3424 0.4298 -0.2909 0.9392 -0.1826 -0.098 -0.088 0.186 -16.778 -15.072 31.85 -5.987 -5.378 11.365 -5.596 -5.027 10.624 8 B 11 0.9677 0.2274 -0.1092 -0.2181 0.9717 0.0903 0.1266 -0.0635 0.9899 -0.0165 -9.0E-4 0.0174 -8.787 -0.49 9.276 -3.135 -0.175 3.31 -2.931 -0.163 3.094 9 H 1 -0.1029 0.9083 -0.4055 0.7042 -0.2214 -0.6746 0.7025 0.355 0.6168 -0.0266 0.0098 0.0168 -3.569 1.319 2.25 -1.273 0.471 0.803 -1.19 0.44 0.75 10 C 13 -0.1082 0.4659 0.8782 0.9199 0.3819 -0.0893 -0.377 0.7982 -0.4699 -0.0242 -0.0195 0.0436 -3.243 -2.613 5.856 -1.157 -0.932 2.089 -1.082 -0.872 1.953 11 C 13 0.4096 0.5751 0.7081 0.8762 -0.0319 -0.481 -0.2541 0.8174 -0.517 -0.0258 -0.019 0.0448 -3.457 -2.555 6.013 -1.234 -0.912 2.145 -1.153 -0.852 2.006 12 C 13 -0.2607 0.8733 -0.4116 0.3041 0.4789 0.8235 0.9163 0.0895 -0.3904 -0.022 0.0096 0.0124 -2.957 1.294 1.663 -1.055 0.462 0.593 -0.986 0.432 0.555 13 C 13 0.3216 0.8211 -0.4716 0.7712 -0.5161 -0.3727 0.5494 0.2439 0.7992 -0.0019 -9.0E-4 0.0028 -1.022 -0.497 1.519 -0.365 -0.177 0.542 -0.341 -0.166 0.507 14 H 1 -0.2427 0.8606 -0.4477 0.1804 0.4934 0.8509 0.9532 0.1257 -0.275 -0.0238 0.0099 0.0138 -3.188 1.33 1.858 -1.138 0.475 0.663 -1.063 0.444 0.62 15 C 13 0.0104 0.7692 -0.6389 0.6429 0.4842 0.5935 0.7659 -0.4169 -0.4895 -0.0022 1.0E-4 0.0021 -1.196 0.054 1.142 -0.427 0.019 0.408 -0.399 0.018 0.381 16 H 1 0.2723 0.4762 0.8361 0.925 0.1099 -0.3638 -0.2651 0.8724 -0.4106 -0.0267 -0.0227 0.0494 -3.588 -3.044 6.632 -1.28 -1.086 2.366 -1.197 -1.015 2.212 17 C 13 -0.0299 0.9805 -0.1943 0.3748 0.1913 0.9072 0.9266 -0.0457 -0.3732 -0.0012 -4.0E-4 0.0016 -0.623 -0.24 0.862 -0.222 -0.086 0.308 -0.208 -0.08 0.288 18 H 1 -0.1693 0.9843 0.0497 0.9784 0.174 -0.1119 0.1188 -0.0297 0.9925 -0.186 0.0805 0.1055 -24.958 10.804 14.154 -8.906 3.855 5.051 -8.325 3.604 4.721 19 C 13 0.8822 0.0818 -0.4637 -0.0539 0.9959 0.0732 0.4678 -0.0396 0.883 -0.0105 0.0016 0.0089 -5.617 0.855 4.762 -2.004 0.305 1.699 -1.874 0.285 1.588 20 H 1 0.9774 0.2087 0.033 -0.211 0.9564 0.202 0.0106 -0.2045 0.9788 -0.0105 7.0E-4 0.0098 -5.581 0.356 5.225 -1.991 0.127 1.864 -1.861 0.119 1.743 21 H 1 0.5978 -0.0799 0.7977 0.7956 0.1806 -0.5782 -0.0979 0.9803 0.1715 -0.2865 -0.2726 0.5591 -38.447 -36.575 75.022 -13.719 -13.051 26.77 -12.825 -12.2 25.025 22 C 13 0.6683 -0.0524 0.742 -0.0528 0.9917 0.1176 0.742 0.1178 -0.66 -0.0365 0.0034 0.0331 -19.468 1.82 17.647 -6.947 0.65 6.297 -6.494 0.607 5.886 23 H 1 0.8784 -0.0598 0.4741 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-10-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-676.440022 S2=0.781671 S2-1=0. 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