Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.01 18-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 72 73 365 (5D, 7F) def2SVP 105 105 C1[X(C14H17BNO4)] C1[X(C14H17BNO4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 256.96509999999995 0 2 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:3.1857,1.1546,-.0269;4.4789,.7463,-.3148;4.7204,-.6032,-.5615;3.6542,-1.4981,-.5101;2.3834,-1.025,-.2196;2.1658,.2821,.0166;5.7286,-.9529,-.7925;2.9237,2.1926,.1831;5.2811,1.4841,-.3423;3.7934,-2.563,-.6977;1.5046,-1.68,-.1762;.3537,2.3196,.2429;.1864,.4178,1.8548;-.3815,2.6353,1.3341;.4903,3.0112,-.5939;-.4724,1.5122,2.2936;.2303,-.5206,2.4148;-.8888,3.5909,1.5059;-1.0318,1.5899,3.2317;.7154,.7751,.3902;-.0745,.1418,-.4371;-1.1872,-.7641,-1.2527;-.5551,-.9901,-2.1127;-1.2687,-1.8419,-.2628;-2.1246,.3477,-1.4784;-.3583,-2.6321,-.0842;-2.1921,.9463,-2.5273;-2.8197,.6908,-.3917;-2.3943,-1.8788,.4429;-2.4553,-2.8358,1.4829;-3.4408,-2.7184,1.9471;-2.338,-3.8565,1.0907;-1.6651,-2.6526,2.2258;-3.6015,1.8629,-.4976;-4.1048,1.9826,.4686;-2.9622,2.7356,-.6983;-4.343,1.7754,-1.3053; /NFS_R1/Quicomp/gaussian/g16/g16 Output=26_2COOMe_TS.log chk=26_2COOMe_TS.chk Mem=24000MB NProc=24 #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 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3863 1.3428 1.0909 1.393 1.0902 1.3929 1.0918 1.3868 1.0901 1.346 1.0969 1.5769 1.3531 1.0941 1.5931 1.3507 1.0937 1.5977 1.4799 1.0955 1.095 1.3074 1.6505 1.0909 1.4656 1.4717 1.2187 1.3291 1.2095 1.3348 1.4129 1.4147 1.0956 1.0997 1.0999 1.096 1.1003 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 21 21 21 23 23 24 22 22 26 22 22 27 25 24 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 28 29 30 30 30 30 30 30 34 34 34 34 34 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 23 24 25 24 25 25 26 29 29 27 28 28 34 30 31 32 33 32 33 33 35 36 37 36 37 37 121.5875 122.9703 115.4416 118.9374 119.4915 121.5711 118.8911 120.521 120.5879 119.3381 121.5649 119.0964 121.0777 122.597 116.3236 120.1679 120.2083 119.5944 122.4927 105.9578 130.9307 123.2654 106.1455 130.3875 112.2843 125.5624 122.1306 111.9835 125.7999 122.2083 119.3416 116.8627 104.7336 103.086 105.8968 105.7693 96.4678 96.1633 95.1919 114.3507 113.8655 128.5907 122.2946 115.2202 122.4725 122.849 113.6404 123.3479 116.1277 116.4647 106.1267 111.1656 110.661 110.2721 110.0142 108.5931 106.1772 110.4957 111.2272 109.9383 110.273 108.7154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 20 20 21 21 22 22 10 10 -1 -2 181.6386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.301 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 21 21 23 23 25 25 21 21 23 23 24 24 22 26 22 27 25 25 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 28 28 28 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 29 29 28 28 34 34 34 30 30 30 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 23 24 25 23 24 25 23 24 25 26 29 26 29 26 29 27 28 27 28 27 28 30 30 34 34 35 36 37 31 32 33 -0.1254 179.9328 179.5753 -0.3665 0.1224 178.1429 -179.5996 -1.5791 -0.0302 179.8973 179.9103 -0.1622 0.1838 179.8809 -179.7436 -0.0466 -0.1925 179.3191 -179.8972 -0.3856 0.039 -177.9936 -179.5019 2.4655 20.1951 -104.9659 138.4063 -161.7731 73.0659 -43.5619 177.0898 -1.1986 5.205 -173.0834 -138.6396 -7.123 103.7505 50.4278 -178.0555 -67.182 -179.388 -0.4149 -4.0676 174.9055 139.6778 6.7035 -104.2646 -45.4604 -178.4348 70.5971 -0.7711 -179.7867 177.5848 -1.4309 -27.164 88.0965 -142.6997 102.6988 -142.0407 -12.8369 -149.7589 -34.4984 94.7054 -70.7195 108.0108 29.2566 -152.0131 -172.41 6.3203 100.0124 -75.4906 0.5799 -174.9231 -157.8396 26.6574 -174.7799 3.9479 171.8187 -3.6587 179.3331 -61.4904 59.3518 179.8833 -60.2019 60.5562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 385 A 365 A 619 385 1545.3188808327 37 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 2 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01423 0.00124 0.00240 0.00257 0.00266 0.00337 0.00565 0.00697 0.00782 0.01263 0.01359 0.01485 0.01505 0.01777 0.01819 0.02009 0.02041 0.02144 0.02257 0.02366 0.02394 0.02517 0.02627 0.02721 0.02985 0.03127 0.03572 0.03604 0.03907 0.03932 0.04567 0.05192 0.05357 0.06213 0.07634 0.08184 0.08192 0.08409 0.08444 0.08629 0.09074 0.10454 0.10555 0.10822 0.11219 0.11468 0.12045 0.12338 0.12674 0.13322 0.13432 0.13862 0.15019 0.16613 0.17454 0.18345 0.18872 0.18924 0.19062 0.19121 0.19394 0.19684 0.20139 0.20821 0.22692 0.23058 0.24902 0.25203 0.25424 0.25653 0.28082 0.29642 0.29938 0.34111 0.34388 0.34478 0.34523 0.34757 0.35286 0.35536 0.35615 0.35653 0.35749 0.36055 0.36141 0.36691 0.36986 0.37024 0.37121 0.37156 0.38009 0.40626 0.41263 0.43064 0.44669 0.46099 0.50329 0.50890 0.50978 0.51974 0.52907 0.56508 0.56514 0.86267 0.90784 2.874723029e-13 0.00000000e+00 Linear search 1 2 0.00006502 0.00000000 0.00000000 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 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.61980 2.53761 2.06153 2.63244 2.06020 2.63226 2.06319 2.62068 2.06008 2.54351 2.07287 2.97999 2.55699 2.06759 3.01067 2.55234 2.06677 3.01922 2.79657 2.07021 2.06925 2.47021 3.11983 2.06157 2.76959 2.78112 2.30293 2.51166 2.28568 2.52248 2.66994 2.67332 2.07040 2.07816 2.07854 2.07107 2.07924 2.07861 2.12210 2.14626 2.01481 2.07585 2.08553 2.12181 2.07504 2.10347 2.10467 2.08284 2.12173 2.07861 2.11321 2.13967 2.03027 2.09733 2.09798 2.08736 2.13789 1.84935 2.28516 2.15139 1.85263 2.27565 1.95973 2.19147 2.13159 1.95448 2.19564 2.13293 2.08273 2.03941 1.82808 1.79912 1.84848 1.84623 1.68344 1.67810 1.66136 1.99586 1.98737 2.24442 2.13445 2.01095 2.13756 2.14409 1.98342 2.15284 2.02680 2.03268 1.85226 1.94020 1.93141 1.92460 1.92012 1.89530 1.85314 1.92852 1.94128 1.91880 1.92462 1.89743 3.17066 2.97225 -0.00217 3.14043 3.13420 -0.00639 0.00215 3.10904 -3.13460 -0.02770 -0.00054 3.13978 3.14002 -0.00285 0.00321 3.13955 -3.13711 -0.00077 -0.00333 3.12983 -3.13981 -0.00664 0.00065 -3.10646 -3.13302 0.04306 0.35293 -1.83102 2.41640 -2.82316 1.27608 -0.75969 3.09082 -0.02088 0.09081 -3.02088 -2.41919 -0.12432 1.81107 0.88061 -3.10771 -1.17232 -3.13097 -0.00725 -0.07106 3.05266 2.43740 0.11704 -1.82002 -0.79387 -3.11423 1.23189 -0.01339 -3.13785 3.09948 -0.02498 -0.47462 1.53707 -2.49106 1.79199 -2.47950 -0.22445 -2.61425 -0.60256 1.65249 -1.23447 1.88491 0.51006 -2.65375 -3.00904 0.11034 1.74551 -1.31772 0.01037 -3.05286 -2.75523 0.46473 -3.05058 0.06875 2.99905 -0.06373 3.13001 -1.07313 1.03595 3.13947 -1.05081 1.05681 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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2.07924 2.07861 2.12210 2.14626 2.01481 2.07585 2.08553 2.12181 2.07504 2.10347 2.10467 2.08284 2.12173 2.07861 2.11321 2.13967 2.03027 2.09733 2.09799 2.08735 2.13789 1.84935 2.28516 2.15139 1.85263 2.27565 1.95973 2.19147 2.13159 1.95448 2.19564 2.13293 2.08274 2.03942 1.82807 1.79912 1.84846 1.84623 1.68343 1.67810 1.66136 1.99586 1.98736 2.24443 2.13445 2.01095 2.13756 2.14408 1.98343 2.15284 2.02680 2.03267 1.85226 1.94020 1.93141 1.92460 1.92012 1.89530 1.85314 1.92852 1.94128 1.91880 1.92462 1.89743 3.17065 2.97224 -0.00218 3.14042 3.13420 -0.00639 0.00215 3.10906 -3.13460 -0.02769 -0.00054 3.13977 3.14002 -0.00285 0.00321 3.13955 -3.13711 -0.00077 -0.00333 3.12982 -3.13981 -0.00665 0.00065 -3.10647 -3.13301 0.04305 0.35290 -1.83107 2.41635 -2.82318 1.27604 -0.75972 3.09081 -0.02088 0.09082 -3.02087 -2.41922 -0.12433 1.81106 0.88059 -3.10771 -1.17232 -3.13097 -0.00725 -0.07106 3.05266 2.43742 0.11704 -1.82000 -0.79385 -3.11423 1.23191 -0.01340 -3.13786 3.09948 -0.02498 -0.47458 1.53710 -2.49102 1.79203 -2.47947 -0.22440 -2.61422 -0.60253 1.65253 -1.23449 1.88488 0.51002 -2.65379 -3.00906 0.11031 1.74544 -1.31780 0.01031 -3.05292 -2.75530 0.46465 -3.05058 0.06875 2.99904 -0.06374 3.13002 -1.07312 1.03596 3.13946 -1.05083 1.05679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000305 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.524460e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3863 1.3428 1.0909 1.393 1.0902 1.3929 1.0918 1.3868 1.0901 1.346 1.0969 1.5769 1.3531 1.0941 1.5932 1.3506 1.0937 1.5977 1.4799 1.0955 1.095 1.3072 1.6509 1.0909 1.4656 1.4717 1.2187 1.3291 1.2095 1.3348 1.4129 1.4147 1.0956 1.0997 1.0999 1.096 1.1003 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 21 21 21 23 23 24 22 22 26 22 22 27 25 24 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 28 29 30 30 30 30 30 30 34 34 34 34 34 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 23 24 25 24 25 25 26 29 29 27 28 28 34 30 31 32 33 32 33 33 35 36 37 36 37 37 121.5875 122.9716 115.4402 118.9373 119.4921 121.5706 118.8909 120.5202 120.5889 119.3378 121.5661 119.0954 121.0781 122.5943 116.326 120.168 120.2056 119.5968 122.4918 105.96 130.9298 123.2655 106.1477 130.3851 112.2843 125.562 122.1309 111.9832 125.8009 122.2078 119.3318 116.8495 104.7411 103.0818 105.91 105.7814 96.4541 96.1482 95.1888 114.3544 113.8678 128.596 122.2951 115.2187 122.4734 122.8472 113.6419 123.3488 116.1274 116.4637 106.1268 111.1654 110.6614 110.2716 110.0148 108.5927 106.1772 110.496 111.227 109.9392 110.2726 108.7148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 20 21 22 10 -1 181.6657 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 21 21 23 23 25 25 21 21 23 23 24 24 22 26 22 27 25 25 25 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 28 28 28 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 29 29 28 28 34 34 34 30 30 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 23 24 25 23 24 25 23 24 25 26 29 26 29 26 29 27 28 27 28 27 28 30 30 34 34 35 36 37 31 32 -0.1246 179.9332 179.5763 -0.3659 0.123 178.1351 -179.5992 -1.5871 -0.0312 179.8959 179.9097 -0.1632 0.1837 179.883 -179.7434 -0.0441 -0.1909 179.3261 -179.8977 -0.3807 0.0372 -177.987 -179.5088 2.467 20.2213 -104.9096 138.4495 -161.7553 73.1139 -43.5271 177.0908 -1.1962 5.2033 -173.0837 -138.6094 -7.1231 103.7668 50.4551 -178.0586 -67.1687 -179.3916 -0.4156 -4.0713 174.9046 139.6525 6.7058 -104.2795 -45.4857 -178.4324 70.5823 -0.7674 -179.7858 177.5871 -1.4313 -27.1939 88.0674 -142.7274 102.6735 -142.0651 -12.86 -149.7857 -34.5244 94.6808 -70.7301 107.9972 29.2241 -152.0486 -172.4052 6.3221 100.0102 -75.5 0.594 -174.9162 -157.8628 26.6269 -174.7855 3.9392 171.833 -3.6515 179.3365 -61.4859 59.3557 179.8786 -60.2071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0286143805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 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0.4710734 0.2449065 0.2085962 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= 385 385 385 385 385 MxSgAt= 37 MxSgA2= 37. 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= 385 385 385 385 385 MxSgAt= 37 MxSgA2= 37. 1 0.7598 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11167 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 2.73D-01 1.33D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 3.45D-02 2.74D-02. 108 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 7.69D-04 4.53D-03. 108 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 9.76D-06 6.53D-04. 108 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 1.58D-07 6.14D-05. 108 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 2.32D-09 6.33D-06. 108 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 2.32D-11 5.44D-07. 79 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 2.03D-13 3.95D-08. 19 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 2.06D-15 3.88D-09. 2 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 5.16D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 856 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 215.082 -10.610 218.496 18.350 -8.499 177.521 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H H C C C H C H H H B H C H C C O O O O C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.01107 -0.00135 0.00404 -0.00280 0.00985 -0.01350 -0.00032 -0.00016 0.00018 0.00014 -0.00043 -0.00705 -0.01010 0.01157 0.00020 0.00777 0.00006 -0.00073 -0.00057 0.07579 0.00857 0.18020 -0.00915 -0.03351 -0.03661 0.02220 0.02757 -0.00244 0.00859 -0.00083 0.00001 0.00067 0.00075 -0.00109 0.00005 0.00050 0.00026 12.44287 -1.51983 4.54420 -3.14848 11.07650 -4.36240 -1.44481 -0.73653 0.81934 0.64140 -1.90741 -7.91999 -11.35317 13.00806 0.88641 8.74041 0.28018 -3.26620 -2.54787 108.70533 38.31064 202.58134 -40.90529 -37.67034 -41.15835 -13.45537 -16.71077 1.47813 -5.20721 -0.92980 0.04005 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0.000000533 -0.000002155 -0.000008246 0.000013519 0.000004173 0.000002787 -0.000013704 -0.000001255 -0.000000130 0.000000525 0.000000317 -0.000000842 -0.000000746 0.000000112 0.000000771 -0.000001214 0.000000254 -0.000002145 -0.000000996 0.000002043 0.000002650 -0.000004512 0.000000467 0.000001871 -0.000001178 -0.000002110 -0.000000778 0.000006811 0.000003912 0.000004555 0.000000129 0.000003748 0.000000115 0.000000336 0.000000396 -0.000001959 -0.000005150 -0.000006146 0.000001927 -0.000001480 0.000000348 -0.000000408 0.000001579 -0.000002107 -0.000000361 0.000001596 -0.000000782 -0.000006842 0.000002442 -0.000004695 -0.000023736 -0.000021397 -0.000011670 0.000010834 0.000012967 0.000024611 0.000007502 -0.000000920 -0.000006891 0.000006754 -0.000003147 -0.000006342 0.000003745 0.000005497 -0.000008117 -0.000002404 0.000001562 0.000002648 0.000000965 -0.000002577 0.000002287 -0.000001338 0.000000672 0.000006124 -0.000004081 0.000006278 0.000004951 0.000001895 0.000002765 -0.000000841 -0.000001423 0.000000804 0.000000306 -0.000000668 0.000000190 0.000000331 -0.000001360 0.000000218 -0.000001196 -0.000000734 0.000001254 -0.000000053 0.000000093 0.000000303 -0.000002150 -0.000001483 -0.000001927 -0.000001638 0.000000136 0.000001219 -0.000000881 0.000024611 0.000005698 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) open 1 1 1 -923.184180386502 -923.184182053859 -0.000001667358 -923.184182181317 -0.000000127457 -923.184182189237 -0.000000007920 -923.184182193826 -0.000000004589 -923.184182194425 -0.000000000599 -923.184182194774 -0.000000000348 -923.184182194863 -0.000000000089 -923.184182194905 -0.000000000042 -923.184182194919 -0.000000000015 -923.184182195 10 0.7598 9.140966274178e+02 -5.240965451890e+03 1.858403865959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145417300 LenY= 3145268634 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. 0.7598 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H H C C C H C H H H B H C H C C O O O O C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.01105 -0.00134 0.00403 -0.00279 0.00984 -0.01346 -0.00032 -0.00016 0.00018 0.00014 -0.00043 -0.00703 -0.01008 0.01155 0.00020 0.00776 0.00006 -0.00073 -0.00057 0.07576 0.00859 0.18017 -0.00916 -0.03354 -0.03664 0.02222 0.02759 -0.00244 0.00858 -0.00083 0.00001 0.00067 0.00075 -0.00109 0.00005 0.00050 0.00026 12.42159 -1.50927 4.52905 -3.13778 11.06485 -4.34863 -1.43989 -0.73158 0.81745 0.63942 -1.90293 -7.89959 -11.32741 12.98774 0.88477 8.72621 0.27982 -3.25665 -2.54048 108.66545 38.38721 202.54057 -40.93081 -37.70167 -41.19191 -13.46876 -16.72515 1.48091 -5.19959 -0.93265 0.04027 3.00123 3.35016 -1.22755 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2.26902 2.27547 2.28726 2.30141 2.31409 2.33844 2.35528 2.35760 2.36758 2.38370 2.38866 2.40294 2.41574 2.43151 2.44772 2.45178 2.47764 2.49344 2.50784 2.52056 2.53364 2.56208 2.56697 2.58563 2.60224 2.64377 2.65632 2.67202 2.69501 2.72707 2.74166 2.75210 2.75761 2.76312 2.76762 2.76977 2.77614 2.78736 2.80850 2.81497 2.82506 2.82993 2.86244 2.88253 2.89967 2.91653 2.93166 2.95676 2.96685 2.97682 3.00241 3.01613 3.03045 3.04952 3.07213 3.08808 3.10095 3.13818 3.16990 3.17459 3.20043 3.21819 3.27761 3.28916 3.31797 3.33445 3.34752 3.39044 3.52566 3.55653 3.58025 3.69762 3.72587 3.76411 3.79363 3.81024 2-A. -2.28085846e+00 4.34537049e-01 4.77139705e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7974 1.1045 1.2128 6.0250 -82.2027 -112.3017 -125.1885 0.3322 12.7469 0.0628 24.3616 -5.7374 -18.6242 0.3322 12.7469 0.0628 -87.8988 12.0558 18.9090 16.4225 6.5134 -6.5687 8.9653 29.0206 4.1063 2.6534 -3611.5524 -1956.4320 -1127.3759 -43.1957 123.7499 12.7959 53.6323 71.9588 4.8093 -908.6224 -967.3218 -499.5033 0.1237 50.9608 29.4730 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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)|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) 0 2-A -923.1841822 0.759829 0. 0.750077 8.081E-9 5.129E-7 18.112322,-4.2656645,-13.8466575,0.2449188,-9.4770387,-0.0458025 C01 [X(C14H17B1N1O4)] 2.2808187 -0.4347457 0.4771397 0.000000285 -0.000000582 0.000000036 0.000000075 -0.000000813 0.000000348 0.000000016 -0.000000852 0.000000715 -0.000000165 -0.000000742 0.000000849 -0.000000128 -0.000000346 0.000000621 -0.000000060 -0.000000414 0.000000215 -0.000000045 -0.000001098 0.000000892 0.000000317 -0.000000424 -0.000000210 0.000000264 -0.000000898 0.000000216 -0.000000300 -0.000000761 0.000001115 -0.000000216 -0.000000287 0.000000635 0.000000239 -0.000000271 -0.000000726 -0.000000190 0.000000434 -0.000000026 0.000000104 0.000000359 -0.000000604 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AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:3.1857,1.1544,-.0262;4.4791,.7461,-.3135;4.7206,-.6034,-.5606;3.6543,-1.4982,-.5101;2.3834,-1.0251,-.2202;2.1658,.282,.0163;5.7289,-.953,-.7911;2.9237,2.1923,.184;5.2813,1.4838,-.3402;3.7935,-2.563,-.698;1.5045,-1.6801,-.1774;.3537,2.3196,.242;.1862,.4181,1.8543;-.3812,2.6356,1.3333;.4905,3.011,-.5948;-.4723,1.5127,2.2929;.23,-.5203,2.4144;-.8883,3.5914,1.505;-1.0316,1.5907,3.2311;.7151,.775,.3895;-.0745,.1416,-.4376;-1.1879,-.7643,-1.2532;-.556,-.99,-2.1134;-1.2689,-1.842,-.2633;-2.1252,.3478,-1.4784;-.3585,-2.6323,-.0853;-2.1929,.9466,-2.5271;-2.82,.6907,-.3914;-2.3941,-1.8787,.4432;-2.4546,-2.8358,1.4831;-3.4397,-2.7182,1.948;-2.3379,-3.8565,1.0907;-1.6638,-2.6529,2.2254;-3.6019,1.8628,-.4969;-4.1048,1.9823,.4695;-2.9626,2.7355,-.6977;-4.3437,1.7754,-1.3043; Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.01 105 C1[X(C14H17BNO4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:3.1857,1.1544,-.0262;4.4791,.7461,-.3135;4.7206,-.6034,-.5606;3.6543,-1.4982,-.5101;2.3834,-1.0251,-.2202;2.1658,.282,.0163;5.7289,-.953,-.7911;2.9237,2.1923,.184;5.2813,1.4838,-.3402;3.7935,-2.563,-.698;1.5045,-1.6801,-.1774;.3537,2.3196,.242;.1862,.4181,1.8543;-.3812,2.6356,1.3333;.4905,3.011,-.5948;-.4723,1.5127,2.2929;.23,-.5203,2.4144;-.8883,3.5914,1.505;-1.0316,1.5907,3.2311;.7151,.775,.3895;-.0745,.1416,-.4376;-1.1879,-.7643,-1.2532;-.556,-.99,-2.1134;-1.2689,-1.842,-.2633;-2.1252,.3478,-1.4784;-.3585,-2.6323,-.0853;-2.1929,.9466,-2.5271;-2.82,.6907,-.3914;-2.3941,-1.8787,.4432;-2.4546,-2.8358,1.4831;-3.4397,-2.7182,1.948;-2.3379,-3.8565,1.0907;-1.6638,-2.6529,2.2254;-3.6019,1.8628,-.4969;-4.1048,1.9823,.4695;-2.9626,2.7355,-.6977;-4.3437,1.7754,-1.3043; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "26_2COOMe_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 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3863 1.3428 1.0909 1.393 1.0902 1.3929 1.0918 1.3868 1.0901 1.346 1.0969 1.5769 1.3531 1.0941 1.5932 1.3506 1.0937 1.5977 1.4799 1.0955 1.095 1.3072 1.6509 1.0909 1.4656 1.4717 1.2187 1.3291 1.2095 1.3348 1.4129 1.4147 1.0956 1.0997 1.0999 1.096 1.1003 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 21 21 21 23 23 24 22 22 26 22 22 27 25 24 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 28 29 30 30 30 30 30 30 34 34 34 34 34 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 23 24 25 24 25 25 26 29 29 27 28 28 34 30 31 32 33 32 33 33 35 36 37 36 37 37 121.5875 122.9716 115.4402 118.9373 119.4921 121.5706 118.8909 120.5202 120.5889 119.3378 121.5661 119.0954 121.0781 122.5943 116.326 120.168 120.2056 119.5968 122.4918 105.96 130.9298 123.2655 106.1477 130.3851 112.2843 125.562 122.1309 111.9832 125.8009 122.2078 119.3318 116.8495 104.7411 103.0818 105.91 105.7814 96.4541 96.1482 95.1888 114.3544 113.8678 128.596 122.2951 115.2187 122.4734 122.8472 113.6419 123.3488 116.1274 116.4637 106.1268 111.1654 110.6614 110.2716 110.0148 108.5927 106.1772 110.496 111.227 109.9392 110.2726 108.7148 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 20 20 21 21 22 22 10 10 -1 -2 181.6657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2971 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 21 21 23 23 25 25 21 21 23 23 24 24 22 26 22 27 25 25 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 28 28 28 29 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 29 29 28 28 34 34 34 30 30 30 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 23 24 25 23 24 25 23 24 25 26 29 26 29 26 29 27 28 27 28 27 28 30 30 34 34 35 36 37 31 32 33 -0.1246 179.9332 179.5763 -0.3659 0.123 178.1351 -179.5992 -1.5871 -0.0312 179.8959 179.9097 -0.1632 0.1837 179.883 -179.7434 -0.0441 -0.1909 179.3261 -179.8977 -0.3807 0.0372 -177.987 -179.5088 2.467 20.2213 -104.9096 138.4495 -161.7553 73.1139 -43.5271 177.0908 -1.1962 5.2033 -173.0837 -138.6094 -7.1231 103.7668 50.4551 -178.0586 -67.1687 -179.3916 -0.4156 -4.0713 174.9046 139.6525 6.7058 -104.2795 -45.4857 -178.4324 70.5823 -0.7674 -179.7858 177.5871 -1.4313 -27.1939 88.0674 -142.7274 102.6735 -142.0651 -12.86 -149.7857 -34.5244 94.6808 -70.7301 107.9972 29.2241 -152.0486 -172.4052 6.3221 100.0102 -75.5 0.594 -174.9162 -157.8628 26.6269 -174.7855 3.9392 171.833 -3.6515 179.3365 -61.4859 59.3557 179.8786 -60.2071 60.5506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01415 0.00113 0.00245 0.00259 0.00267 0.00335 0.00558 0.00696 0.00781 0.01262 0.01356 0.01481 0.01505 0.01777 0.01819 0.02010 0.02022 0.02145 0.02257 0.02365 0.02392 0.02517 0.02624 0.02720 0.02982 0.03126 0.03560 0.03603 0.03879 0.03915 0.04566 0.05186 0.05343 0.06204 0.07627 0.08185 0.08192 0.08409 0.08444 0.08628 0.09074 0.10451 0.10549 0.10822 0.11219 0.11468 0.12044 0.12321 0.12672 0.13322 0.13430 0.13862 0.15007 0.16595 0.17452 0.18342 0.18867 0.18925 0.19061 0.19120 0.19390 0.19683 0.20138 0.20819 0.22690 0.23056 0.24903 0.25202 0.25424 0.25649 0.28079 0.29639 0.29937 0.34109 0.34389 0.34478 0.34523 0.34751 0.35287 0.35536 0.35614 0.35652 0.35748 0.36054 0.36140 0.36691 0.36984 0.37024 0.37121 0.37156 0.38006 0.40626 0.41256 0.43068 0.44668 0.46098 0.50329 0.50896 0.50979 0.51973 0.52908 0.56511 0.56517 0.86268 0.90785 R23 R22 A64 D75 D69 1 -0.80089 0.26104 0.18652 0.14188 -0.13400 D72 D66 D68 D67 D74 Angle between quadratic step and forces= 70.39 degrees. 1 2 0.00006981 0.00000000 0.00000000 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 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.61980 2.53761 2.06153 2.63244 2.06020 2.63226 2.06319 2.62068 2.06008 2.54351 2.07287 2.97999 2.55699 2.06759 3.01067 2.55234 2.06677 3.01922 2.79657 2.07021 2.06925 2.47021 3.11983 2.06157 2.76959 2.78112 2.30293 2.51166 2.28568 2.52248 2.66994 2.67332 2.07040 2.07816 2.07854 2.07107 2.07924 2.07861 2.12210 2.14626 2.01481 2.07585 2.08553 2.12181 2.07504 2.10347 2.10467 2.08284 2.12173 2.07861 2.11321 2.13967 2.03027 2.09733 2.09798 2.08736 2.13789 1.84935 2.28516 2.15139 1.85263 2.27565 1.95973 2.19147 2.13159 1.95448 2.19564 2.13293 2.08273 2.03941 1.82808 1.79912 1.84848 1.84623 1.68344 1.67810 1.66136 1.99586 1.98737 2.24442 2.13445 2.01095 2.13756 2.14409 1.98342 2.15284 2.02680 2.03268 1.85226 1.94020 1.93141 1.92460 1.92012 1.89530 1.85314 1.92852 1.94128 1.91880 1.92462 1.89743 3.17066 2.97225 -0.00217 3.14043 3.13420 -0.00639 0.00215 3.10904 -3.13460 -0.02770 -0.00054 3.13978 3.14002 -0.00285 0.00321 3.13955 -3.13711 -0.00077 -0.00333 3.12983 -3.13981 -0.00664 0.00065 -3.10646 -3.13302 0.04306 0.35293 -1.83102 2.41640 -2.82316 1.27608 -0.75969 3.09082 -0.02088 0.09081 -3.02088 -2.41919 -0.12432 1.81107 0.88061 -3.10771 -1.17232 -3.13097 -0.00725 -0.07106 3.05266 2.43740 0.11704 -1.82002 -0.79387 -3.11423 1.23189 -0.01339 -3.13785 3.09948 -0.02498 -0.47462 1.53707 -2.49106 1.79199 -2.47950 -0.22445 -2.61425 -0.60256 1.65249 -1.23447 1.88491 0.51006 -2.65375 -3.00904 0.11034 1.74551 -1.31772 0.01037 -3.05286 -2.75523 0.46473 -3.05058 0.06875 2.99905 -0.06373 3.13001 -1.07313 1.03595 3.13947 -1.05081 1.05681 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00007 -0.00008 -0.00006 -0.00006 -0.00008 -0.00008 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 2.61980 2.53761 2.06153 2.63244 2.06020 2.63226 2.06319 2.62068 2.06008 2.54351 2.07287 2.97999 2.55699 2.06759 3.01067 2.55235 2.06677 3.01922 2.79657 2.07021 2.06925 2.47020 3.11985 2.06157 2.76959 2.78112 2.30293 2.51165 2.28568 2.52248 2.66994 2.67332 2.07040 2.07816 2.07854 2.07107 2.07924 2.07861 2.12210 2.14626 2.01481 2.07585 2.08553 2.12181 2.07504 2.10347 2.10467 2.08284 2.12173 2.07861 2.11321 2.13967 2.03027 2.09733 2.09799 2.08735 2.13789 1.84935 2.28516 2.15139 1.85263 2.27565 1.95973 2.19147 2.13159 1.95448 2.19564 2.13293 2.08274 2.03942 1.82807 1.79912 1.84846 1.84623 1.68343 1.67809 1.66136 1.99586 1.98736 2.24444 2.13445 2.01095 2.13756 2.14408 1.98343 2.15284 2.02680 2.03267 1.85226 1.94020 1.93141 1.92460 1.92012 1.89530 1.85314 1.92852 1.94128 1.91880 1.92462 1.89743 3.17065 2.97224 -0.00218 3.14042 3.13420 -0.00639 0.00215 3.10906 -3.13460 -0.02769 -0.00054 3.13977 3.14002 -0.00285 0.00321 3.13955 -3.13711 -0.00077 -0.00333 3.12982 -3.13981 -0.00665 0.00065 -3.10647 -3.13301 0.04305 0.35290 -1.83107 2.41635 -2.82318 1.27604 -0.75973 3.09081 -0.02088 0.09082 -3.02087 -2.41922 -0.12433 1.81106 0.88059 -3.10771 -1.17232 -3.13097 -0.00725 -0.07106 3.05266 2.43742 0.11704 -1.82000 -0.79385 -3.11423 1.23191 -0.01340 -3.13786 3.09948 -0.02498 -0.47458 1.53710 -2.49101 1.79203 -2.47947 -0.22440 -2.61421 -0.60253 1.65254 -1.23449 1.88488 0.51002 -2.65380 -3.00906 0.11031 1.74543 -1.31780 0.01031 -3.05293 -2.75530 0.46465 -3.05058 0.06875 2.99904 -0.06374 3.13002 -1.07312 1.03596 3.13946 -1.05083 1.05679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000327 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.685532e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 22 22 22 24 24 25 25 28 29 30 30 30 34 34 34 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 29 27 28 34 30 31 32 33 35 36 37 1.3863 1.3428 1.0909 1.393 1.0902 1.3929 1.0918 1.3868 1.0901 1.346 1.0969 1.5769 1.3531 1.0941 1.5932 1.3506 1.0937 1.5977 1.4799 1.0955 1.095 1.3072 1.6509 1.0909 1.4656 1.4717 1.2187 1.3291 1.2095 1.3348 1.4129 1.4147 1.0956 1.0997 1.0999 1.096 1.1003 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 21 21 21 23 23 24 22 22 26 22 22 27 25 24 29 29 29 31 31 32 28 28 28 35 35 36 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 22 22 22 22 22 22 24 24 24 25 25 25 28 29 30 30 30 30 30 30 34 34 34 34 34 34 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 23 24 25 24 25 25 26 29 29 27 28 28 34 30 31 32 33 32 33 33 35 36 37 36 37 37 121.5875 122.9716 115.4402 118.9373 119.4921 121.5706 118.8909 120.5202 120.5889 119.3378 121.5661 119.0954 121.0781 122.5943 116.326 120.168 120.2056 119.5968 122.4918 105.96 130.9298 123.2655 106.1477 130.3851 112.2843 125.562 122.1309 111.9832 125.8009 122.2078 119.3318 116.8495 104.7411 103.0818 105.91 105.7814 96.4541 96.1482 95.1888 114.3544 113.8678 128.596 122.2951 115.2187 122.4734 122.8472 113.6419 123.3488 116.1274 116.4637 106.1268 111.1654 110.6614 110.2716 110.0148 108.5927 106.1772 110.496 111.227 109.9392 110.2726 108.7148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 20 21 22 10 -1 181.6657 -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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 21 21 23 23 25 25 21 21 23 23 24 24 22 26 22 27 25 25 25 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 25 25 28 28 28 29 29 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 29 29 28 28 34 34 34 30 30 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 23 24 25 23 24 25 23 24 25 26 29 26 29 26 29 27 28 27 28 27 28 30 30 34 34 35 36 37 31 32 -0.1246 179.9332 179.5763 -0.3659 0.123 178.1351 -179.5992 -1.5871 -0.0312 179.8959 179.9097 -0.1632 0.1837 179.883 -179.7434 -0.0441 -0.1909 179.3261 -179.8977 -0.3807 0.0372 -177.987 -179.5088 2.467 20.2213 -104.9096 138.4495 -161.7553 73.1139 -43.5271 177.0908 -1.1962 5.2033 -173.0837 -138.6094 -7.1231 103.7668 50.4551 -178.0586 -67.1687 -179.3916 -0.4156 -4.0713 174.9046 139.6525 6.7058 -104.2795 -45.4857 -178.4324 70.5823 -0.7674 -179.7858 177.5871 -1.4313 -27.1939 88.0674 -142.7274 102.6735 -142.0651 -12.86 -149.7857 -34.5244 94.6808 -70.7301 107.9972 29.2241 -152.0486 -172.4052 6.3221 100.0102 -75.5 0.594 -174.9162 -157.8628 26.6269 -174.7855 3.9392 171.833 -3.6515 179.3365 -61.4859 59.3557 179.8786 -60.2071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 385 A 365 A 365 619 385 73 72 1545.3093905473 37 37 37 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 -0.0286142296 0.000000 1.386337 0.000000 2.394013 1.393028 0.000000 2.736805 2.399117 1.392932 0.000000 2.330549 2.745464 2.399254 1.386806 0.000000 1.342847 2.382315 2.764766 2.379485 1.345966 0.000000 3.390292 2.162703 1.091791 2.163342 3.394653 3.856555 0.000000 1.090915 2.181323 3.405774 3.825640 3.287363 2.062017 4.325875 0.000000 2.144438 1.090208 2.172395 3.401233 3.834956 3.358291 2.518291 2.516985 0.000000 3.826181 3.401159 2.172208 1.090145 2.140547 3.354623 2.519212 4.913988 4.326446 0.000000 3.299010 3.840904 3.413110 2.182971 1.096915 2.079509 4.330183 4.140029 4.929571 2.507969 0.000000 3.074062 4.450034 5.315812 5.102482 3.939527 2.736132 6.377304 2.573772 5.031776 6.046094 4.183007 0.000000 3.616010 4.820309 5.237935 4.614154 3.348683 2.704673 6.292806 3.664880 5.649040 5.330436 3.204381 2.498628 0.000000 4.094549 5.468491 6.332983 6.064004 4.843217 3.709604 7.397628 3.527007 6.015949 6.969914 4.946032 1.353099 2.347491 0.000000 3.321842 4.595387 5.564095 5.509098 4.473626 3.260040 6.572156 2.682798 5.034810 6.479964 4.817544 1.094124 3.579668 2.149075 0.000000 4.346050 5.647771 6.291831 5.826821 4.572854 3.695554 7.351614 4.054902 6.327615 6.614691 4.494915 2.353630 1.350643 1.479880 3.392794 0.000000 4.183037 5.205776 5.387365 4.608199 3.439927 3.184602 6.379731 4.425930 6.092667 5.153509 3.112420 3.577613 1.093690 3.391425 4.646859 2.154280 0.000000 4.988095 6.341206 7.302239 7.113371 5.915381 4.742966 8.349310 4.270078 6.775745 8.040440 6.028630 2.180645 3.368425 1.095508 2.578233 2.261569 4.356956 0.000000 5.346603 6.606411 7.230403 6.745039 5.515010 4.719159 8.267563 5.028998 7.253860 7.481450 5.361667 3.374153 2.180262 2.261958 4.355663 1.094998 2.591236 2.646258 0.000000 2.533918 3.829139 4.341282 3.823043 2.528828 1.576945 5.433043 2.632276 4.678164 4.669164 2.640413 1.593179 1.597702 2.356820 2.453426 2.361607 2.452173 3.427455 3.433781 0.000000 3.438568 4.595130 4.854182 4.074098 2.729380 2.290088 5.916279 3.685179 5.522252 4.726938 2.424792 2.321361 2.323225 3.074102 2.928666 3.081241 2.943629 4.041905 4.058985 1.307180 0.000000 4.931077 5.939590 5.951178 4.953607 3.726842 3.735464 6.934816 5.264240 6.909298 5.325235 3.040619 3.757997 3.597616 4.347394 4.183677 4.274536 3.939700 5.164246 5.067454 2.947765 1.650942 0.000000 4.791182 5.621881 5.513953 4.533848 3.496501 3.682650 6.422631 5.245341 6.583196 4.836919 2.910333 4.162822 4.275060 5.005518 4.405606 5.068138 4.619430 5.847446 5.953940 3.315939 2.078618 1.090934 0.000000 5.373839 6.303928 6.123464 4.941370 3.742764 4.048007 7.073749 5.835521 7.346566 5.131911 2.779473 4.495218 3.421921 4.835892 5.172709 4.292168 3.341182 5.726562 4.904099 3.348268 2.322044 1.465604 2.157966 0.000000 5.564604 6.717971 6.972236 6.143943 4.878006 4.544313 7.990692 5.626411 7.579039 6.641723 4.356568 3.604499 4.056364 4.022512 3.835970 4.279173 4.631824 4.577245 4.991941 3.426167 2.308898 1.471708 2.157625 2.646700 0.000000 5.186921 5.904874 5.489979 4.191579 3.181082 3.856851 6.354093 5.841413 6.986761 4.197521 2.094305 5.013556 3.655637 5.455617 5.729529 4.780163 3.324964 6.445486 5.411557 3.603834 2.810645 2.354071 2.617120 1.218659 3.734065 0.000000 5.935283 7.032462 7.353025 6.651004 5.491088 5.090123 8.329343 5.922995 7.806123 7.176357 5.108009 4.004837 5.013627 4.586703 3.898232 5.149142 5.695664 4.995533 5.909355 4.122250 3.082489 2.357948 2.569268 3.708769 1.209532 4.704930 0.000000 6.034633 7.299649 7.652716 6.835361 5.481624 5.019080 8.714649 5.964523 8.140183 7.376900 4.936383 3.623092 3.762280 3.564360 4.047742 3.659603 4.317534 3.967598 4.138927 3.621298 2.800262 2.350174 3.303871 2.972705 1.334839 4.146719 2.240511 0.000000 6.368232 7.396096 7.297485 6.134899 4.898268 5.063903 8.268221 6.702159 8.416180 6.329053 3.952713 5.021598 3.731563 5.022221 5.771247 4.314659 3.552000 5.772067 4.654606 4.088023 3.199730 2.361032 3.271712 1.329111 2.953302 2.234045 4.104285 2.734908 0.000000 7.072003 8.008345 7.787461 6.563635 5.439319 5.763674 8.699820 7.476331 9.045893 6.623496 4.446118 6.000418 4.207085 5.852985 6.868520 4.847122 3.665484 6.615324 4.967280 4.927546 4.268447 3.658318 4.466131 2.333147 4.360562 2.625847 5.518780 4.010447 1.414658 0.000000 7.924062 8.934337 8.795252 7.606311 6.440187 6.644822 9.730459 8.229044 9.947305 7.703553 5.480931 6.532955 4.795028 6.196368 7.398375 5.179242 4.302862 6.820306 5.100133 5.647426 5.019443 4.374489 5.272286 3.220254 4.782108 3.692639 5.917072 4.180618 2.015597 1.095606 0.000000 7.541004 8.344237 7.945577 6.635573 5.659130 6.209992 8.777501 8.068079 9.413742 6.516649 4.594470 6.790332 5.022557 6.784845 7.615958 5.809778 4.413183 7.598909 5.996567 5.591299 4.841885 4.046977 4.653774 2.652197 4.931679 2.607598 6.014883 4.806854 2.081837 1.099713 1.801282 0.000000 6.563771 7.465502 7.261060 6.090864 5.001024 5.306498 8.163371 6.977684 8.481108 6.191634 4.093669 5.720988 3.604337 5.514429 6.683890 4.333168 2.858331 6.333358 4.406690 4.558491 4.174592 3.986736 4.776733 2.647087 4.789065 2.653949 5.985202 4.400481 2.075844 1.099916 1.798630 1.786200 0.000000 6.840657 8.159757 8.680431 7.996798 6.651270 6.002341 9.750828 6.569242 8.892638 8.620861 6.223278 4.049843 4.686645 3.784074 4.251497 4.207063 5.370024 3.789353 4.536293 4.539303 3.925349 3.647000 4.475353 4.384380 2.332172 5.558319 2.635607 1.412871 4.042393 5.226204 5.195092 6.068581 5.617673 0.000000 7.354090 8.707666 9.253909 8.560231 7.184449 6.512798 10.339576 7.037396 9.434141 9.187259 6.730234 4.477021 4.772530 3.877851 4.827781 4.091448 5.369852 3.742628 4.150189 4.969452 4.522665 4.361155 5.300935 4.817130 3.222526 5.969711 3.702404 2.014985 4.223086 5.192747 4.972213 6.131799 5.525101 1.095963 0.000000 6.383833 7.712604 8.378542 7.857751 6.553644 5.729809 9.442322 5.976743 8.346112 8.586030 6.302704 3.471940 4.668894 3.286132 3.465621 4.079307 5.520696 3.144438 4.524935 4.307181 3.890699 3.963201 4.655737 4.900147 2.648009 5.997558 2.672008 2.072551 4.787054 6.004488 6.080331 6.858797 6.266322 1.100285 1.798395 0.000000 7.662300 8.937637 9.400694 8.678422 7.366882 6.807889 10.448174 7.429902 9.677544 9.241338 6.885596 4.975219 5.686728 4.837146 5.039758 5.291153 6.325874 4.809381 5.619059 5.427810 4.652553 4.051061 4.759014 4.860381 2.643832 6.065921 2.609172 2.081217 4.495164 5.709734 5.620201 6.440223 6.264986 1.099954 1.801783 1.788064 0.000000 C14H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-3.1857,-1.1547,-.0262;-4.4791,-.7465,-.3135;-4.7208,.603,-.5605;-3.6545,1.4979,-.51;-2.3836,1.0248,-.2201;-2.1658,-.2822,.0164;-5.7291,.9525,-.791;-2.9236,-2.1926,.1841;-5.2813,-1.4843,-.3402;-3.7938,2.5626,-.6979;-1.5048,1.6799,-.1773;-.3536,-2.3196,.2421;-.1863,-.4181,1.8544;.3814,-2.6356,1.3334;-.4903,-3.0111,-.5948;.4724,-1.5127,2.293;-.2301,.5202,2.4145;.8885,-3.5913,1.5051;1.0316,-1.5906,3.2312;-.7151,-.775,.3896;.0744,-.1416,-.4376;1.1878,.7644,-1.2531;.5559,.9901,-2.1133;1.2686,1.8421,-.2632;2.1251,-.3477,-1.4783;.3582,2.6323,-.0852;2.1929,-.9464,-2.527;2.82,-.6905,-.3913;2.3938,1.8789,.4432;2.4543,2.836,1.4832;3.4394,2.7185,1.9481;2.3375,3.8567,1.0908;1.6635,2.653,2.2255;3.6019,-1.8625,-.4968;4.1049,-1.982,.4696;2.9628,-2.7353,-.6976;4.3437,-1.775,-1.3042; 0.4710734 0.2449065 0.2085962 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= 385 385 385 385 385 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -923.184182194914 -923.184182195 1 0.7598 9.140966287653e+02 -5.240965448576e+03 1.858403861298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145417300 LenY= 3145268634 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. 0.7598 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11167 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.24D-14 1.00D-09 XBig12= 1.98D+02 4.38D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.24D-14 1.00D-09 XBig12= 2.64D+01 1.21D+00. 111 vectors produced by pass 2 Test12= 4.24D-14 1.00D-09 XBig12= 8.58D-01 2.04D-01. 111 vectors produced by pass 3 Test12= 4.24D-14 1.00D-09 XBig12= 1.76D-02 2.17D-02. 111 vectors produced by pass 4 Test12= 4.24D-14 1.00D-09 XBig12= 3.03D-04 2.23D-03. 111 vectors produced by pass 5 Test12= 4.24D-14 1.00D-09 XBig12= 3.18D-06 1.70D-04. 111 vectors produced by pass 6 Test12= 4.24D-14 1.00D-09 XBig12= 2.88D-08 1.12D-05. 80 vectors produced by pass 7 Test12= 4.24D-14 1.00D-09 XBig12= 2.56D-10 1.35D-06. 18 vectors produced by pass 8 Test12= 4.24D-14 1.00D-09 XBig12= 2.19D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 4.24D-14 1.00D-09 XBig12= 1.88D-14 1.05D-08. 1 vectors produced by pass 10 Test12= 4.24D-14 1.00D-09 XBig12= 2.01D-16 1.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 879 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.280 -5.667 191.786 12.916 -10.926 149.557 215.055 -10.621 218.486 18.330 -8.509 177.504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H H C C C H C H H H B H C H C C O O O O C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.01105 -0.00134 0.00403 -0.00279 0.00984 -0.01346 -0.00032 -0.00016 0.00018 0.00014 -0.00043 -0.00703 -0.01008 0.01155 0.00020 0.00776 0.00006 -0.00073 -0.00057 0.07576 0.00859 0.18017 -0.00916 -0.03354 -0.03664 0.02222 0.02759 -0.00244 0.00858 -0.00083 0.00001 0.00067 0.00075 -0.00109 0.00005 0.00050 0.00026 12.42123 -1.50888 4.52865 -3.13738 11.06444 -4.34847 -1.43977 -0.73148 0.81734 0.63930 -1.90282 -7.89920 -11.32731 12.98738 0.88464 8.72621 0.27979 -3.25654 -2.54045 108.66538 38.38726 202.54030 -40.93074 -37.70162 -41.19189 -13.46879 -16.72520 1.48094 -5.19957 -0.93265 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Gaussian 16 18-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 105 C1[X(C14H17BNO4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 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chk=26_2COOMe_TS.chk Mem=24000MB NProc=24 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "26_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 975 A 858 A 858 1309 975 73 72 1545.3093905473 37 37 37 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 -0.0286142296 0.000000 1.386337 0.000000 2.394013 1.393028 0.000000 2.736805 2.399117 1.392932 0.000000 2.330549 2.745464 2.399254 1.386806 0.000000 1.342847 2.382315 2.764766 2.379485 1.345966 0.000000 3.390292 2.162703 1.091791 2.163342 3.394653 3.856555 0.000000 1.090915 2.181323 3.405774 3.825640 3.287363 2.062017 4.325875 0.000000 2.144438 1.090208 2.172395 3.401233 3.834956 3.358291 2.518291 2.516985 0.000000 3.826181 3.401159 2.172208 1.090145 2.140547 3.354623 2.519212 4.913988 4.326446 0.000000 3.299010 3.840904 3.413110 2.182971 1.096915 2.079509 4.330183 4.140029 4.929571 2.507969 0.000000 3.074062 4.450034 5.315812 5.102482 3.939527 2.736132 6.377304 2.573772 5.031776 6.046094 4.183007 0.000000 3.616010 4.820309 5.237935 4.614154 3.348683 2.704673 6.292806 3.664880 5.649040 5.330436 3.204381 2.498628 0.000000 4.094549 5.468491 6.332983 6.064004 4.843217 3.709604 7.397628 3.527007 6.015949 6.969914 4.946032 1.353099 2.347491 0.000000 3.321842 4.595387 5.564095 5.509098 4.473626 3.260040 6.572156 2.682798 5.034810 6.479964 4.817544 1.094124 3.579668 2.149075 0.000000 4.346050 5.647771 6.291831 5.826821 4.572854 3.695554 7.351614 4.054902 6.327615 6.614691 4.494915 2.353630 1.350643 1.479880 3.392794 0.000000 4.183037 5.205776 5.387365 4.608199 3.439927 3.184602 6.379731 4.425930 6.092667 5.153509 3.112420 3.577613 1.093690 3.391425 4.646859 2.154280 0.000000 4.988095 6.341206 7.302239 7.113371 5.915381 4.742966 8.349310 4.270078 6.775745 8.040440 6.028630 2.180645 3.368425 1.095508 2.578233 2.261569 4.356956 0.000000 5.346603 6.606411 7.230403 6.745039 5.515010 4.719159 8.267563 5.028998 7.253860 7.481450 5.361667 3.374153 2.180262 2.261958 4.355663 1.094998 2.591236 2.646258 0.000000 2.533918 3.829139 4.341282 3.823043 2.528828 1.576945 5.433043 2.632276 4.678164 4.669164 2.640413 1.593179 1.597702 2.356820 2.453426 2.361607 2.452173 3.427455 3.433781 0.000000 3.438568 4.595130 4.854182 4.074098 2.729380 2.290088 5.916279 3.685179 5.522252 4.726938 2.424792 2.321361 2.323225 3.074102 2.928666 3.081241 2.943629 4.041905 4.058985 1.307180 0.000000 4.931077 5.939590 5.951178 4.953607 3.726842 3.735464 6.934816 5.264240 6.909298 5.325235 3.040619 3.757997 3.597616 4.347394 4.183677 4.274536 3.939700 5.164246 5.067454 2.947765 1.650942 0.000000 4.791182 5.621881 5.513953 4.533848 3.496501 3.682650 6.422631 5.245341 6.583196 4.836919 2.910333 4.162822 4.275060 5.005518 4.405606 5.068138 4.619430 5.847446 5.953940 3.315939 2.078618 1.090934 0.000000 5.373839 6.303928 6.123464 4.941370 3.742764 4.048007 7.073749 5.835521 7.346566 5.131911 2.779473 4.495218 3.421921 4.835892 5.172709 4.292168 3.341182 5.726562 4.904099 3.348268 2.322044 1.465604 2.157966 0.000000 5.564604 6.717971 6.972236 6.143943 4.878006 4.544313 7.990692 5.626411 7.579039 6.641723 4.356568 3.604499 4.056364 4.022512 3.835970 4.279173 4.631824 4.577245 4.991941 3.426167 2.308898 1.471708 2.157625 2.646700 0.000000 5.186921 5.904874 5.489979 4.191579 3.181082 3.856851 6.354093 5.841413 6.986761 4.197521 2.094305 5.013556 3.655637 5.455617 5.729529 4.780163 3.324964 6.445486 5.411557 3.603834 2.810645 2.354071 2.617120 1.218659 3.734065 0.000000 5.935283 7.032462 7.353025 6.651004 5.491088 5.090123 8.329343 5.922995 7.806123 7.176357 5.108009 4.004837 5.013627 4.586703 3.898232 5.149142 5.695664 4.995533 5.909355 4.122250 3.082489 2.357948 2.569268 3.708769 1.209532 4.704930 0.000000 6.034633 7.299649 7.652716 6.835361 5.481624 5.019080 8.714649 5.964523 8.140183 7.376900 4.936383 3.623092 3.762280 3.564360 4.047742 3.659603 4.317534 3.967598 4.138927 3.621298 2.800262 2.350174 3.303871 2.972705 1.334839 4.146719 2.240511 0.000000 6.368232 7.396096 7.297485 6.134899 4.898268 5.063903 8.268221 6.702159 8.416180 6.329053 3.952713 5.021598 3.731563 5.022221 5.771247 4.314659 3.552000 5.772067 4.654606 4.088023 3.199730 2.361032 3.271712 1.329111 2.953302 2.234045 4.104285 2.734908 0.000000 7.072003 8.008345 7.787461 6.563635 5.439319 5.763674 8.699820 7.476331 9.045893 6.623496 4.446118 6.000418 4.207085 5.852985 6.868520 4.847122 3.665484 6.615324 4.967280 4.927546 4.268447 3.658318 4.466131 2.333147 4.360562 2.625847 5.518780 4.010447 1.414658 0.000000 7.924062 8.934337 8.795252 7.606311 6.440187 6.644822 9.730459 8.229044 9.947305 7.703553 5.480931 6.532955 4.795028 6.196368 7.398375 5.179242 4.302862 6.820306 5.100133 5.647426 5.019443 4.374489 5.272286 3.220254 4.782108 3.692639 5.917072 4.180618 2.015597 1.095606 0.000000 7.541004 8.344237 7.945577 6.635573 5.659130 6.209992 8.777501 8.068079 9.413742 6.516649 4.594470 6.790332 5.022557 6.784845 7.615958 5.809778 4.413183 7.598909 5.996567 5.591299 4.841885 4.046977 4.653774 2.652197 4.931679 2.607598 6.014883 4.806854 2.081837 1.099713 1.801282 0.000000 6.563771 7.465502 7.261060 6.090864 5.001024 5.306498 8.163371 6.977684 8.481108 6.191634 4.093669 5.720988 3.604337 5.514429 6.683890 4.333168 2.858331 6.333358 4.406690 4.558491 4.174592 3.986736 4.776733 2.647087 4.789065 2.653949 5.985202 4.400481 2.075844 1.099916 1.798630 1.786200 0.000000 6.840657 8.159757 8.680431 7.996798 6.651270 6.002341 9.750828 6.569242 8.892638 8.620861 6.223278 4.049843 4.686645 3.784074 4.251497 4.207063 5.370024 3.789353 4.536293 4.539303 3.925349 3.647000 4.475353 4.384380 2.332172 5.558319 2.635607 1.412871 4.042393 5.226204 5.195092 6.068581 5.617673 0.000000 7.354090 8.707666 9.253909 8.560231 7.184449 6.512798 10.339576 7.037396 9.434141 9.187259 6.730234 4.477021 4.772530 3.877851 4.827781 4.091448 5.369852 3.742628 4.150189 4.969452 4.522665 4.361155 5.300935 4.817130 3.222526 5.969711 3.702404 2.014985 4.223086 5.192747 4.972213 6.131799 5.525101 1.095963 0.000000 6.383833 7.712604 8.378542 7.857751 6.553644 5.729809 9.442322 5.976743 8.346112 8.586030 6.302704 3.471940 4.668894 3.286132 3.465621 4.079307 5.520696 3.144438 4.524935 4.307181 3.890699 3.963201 4.655737 4.900147 2.648009 5.997558 2.672008 2.072551 4.787054 6.004488 6.080331 6.858797 6.266322 1.100285 1.798395 0.000000 7.662300 8.937637 9.400694 8.678422 7.366882 6.807889 10.448174 7.429902 9.677544 9.241338 6.885596 4.975219 5.686728 4.837146 5.039758 5.291153 6.325874 4.809381 5.619059 5.427810 4.652553 4.051061 4.759014 4.860381 2.643832 6.065921 2.609172 2.081217 4.495164 5.709734 5.620201 6.440223 6.264986 1.099954 1.801783 1.788064 0.000000 C14H17BNO4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.96509999999995 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;30,34,22,24,25,26,27,29,28/E:(2,3)(4,5)(6,7)(8,9);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;3.3,4.3,5.3,6.1,7.1/rA:37nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4HC3HC3C3O1O1OOCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s22;s22;s24;s25;s25;s24;s29;s30;s30;s30;s28;s34;s34;s34;/rC:-3.1857,-1.1547,-.0262;-4.4791,-.7465,-.3135;-4.7208,.603,-.5605;-3.6545,1.4979,-.51;-2.3836,1.0248,-.2201;-2.1658,-.2822,.0164;-5.7291,.9525,-.791;-2.9236,-2.1926,.1841;-5.2813,-1.4843,-.3402;-3.7938,2.5626,-.6979;-1.5048,1.6799,-.1773;-.3536,-2.3196,.2421;-.1863,-.4181,1.8544;.3814,-2.6356,1.3334;-.4903,-3.0111,-.5948;.4724,-1.5127,2.293;-.2301,.5202,2.4145;.8885,-3.5913,1.5051;1.0316,-1.5906,3.2312;-.7151,-.775,.3896;.0744,-.1416,-.4376;1.1878,.7644,-1.2531;.5559,.9901,-2.1133;1.2686,1.8421,-.2632;2.1251,-.3477,-1.4783;.3582,2.6323,-.0852;2.1929,-.9464,-2.527;2.82,-.6905,-.3913;2.3938,1.8789,.4432;2.4543,2.836,1.4832;3.4394,2.7185,1.9481;2.3375,3.8567,1.0908;1.6635,2.653,2.2255;3.6019,-1.8625,-.4968;4.1049,-1.982,.4696;2.9628,-2.7353,-.6976;4.3437,-1.775,-1.3042; 0.4710734 0.2449065 0.2085962 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= 966 966 966 966 966 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -923.731761853932 -923.963510111831 -0.231748257900 -924.203052321410 -0.239542209579 -924.203344523504 -0.000292202094 -924.203395282330 -0.000050758826 -924.203418088994 -0.000022806664 -924.203418989481 -0.000000900487 -924.203419364517 -0.000000375036 -924.203419457412 -0.000000092895 -924.203419495686 -0.000000038273 -924.203419508941 -0.000000013255 -924.203419513088 -0.000000004146 -924.203419514404 -0.000000001317 -924.203419514894 -0.000000000490 -924.203419515197 -0.000000000303 -924.203419515343 -0.000000000146 -924.203419515386 -0.000000000044 -924.203419515 17 0.7598 9.195603756866e+02 -5.248195094843e+03 1.859150523323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143794156 LenY= 3142842556 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. 0.7598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C N H H H H H C C C H C H H H B H C H C C O O O O C H H H C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00728 0.00003 0.00141 -0.00117 0.00611 -0.00684 -0.00030 -0.00015 0.00018 0.00013 -0.00041 -0.00194 -0.00510 0.00460 0.00016 0.00296 0.00002 -0.00066 -0.00049 0.04662 0.01045 0.09627 -0.00911 -0.02625 -0.02667 0.00658 0.00898 -0.00390 0.00423 -0.00061 0.00000 0.00071 0.00084 -0.00083 0.00004 0.00055 0.00031 8.18769 0.03707 1.58616 -1.31747 6.86476 -2.21083 -1.34331 -0.66393 0.80281 0.56349 -1.81573 -2.18428 -5.72881 5.17007 0.71310 3.32870 0.08407 -2.94106 -2.17147 66.86649 46.69698 108.22544 -40.71850 -29.51471 -29.98485 -3.99171 -5.44482 2.36385 -2.56196 -0.68533 0.01616 3.18702 3.76777 -0.93173 0.17324 2.43977 1.37158 2.92157 0.01323 0.56598 -0.47011 2.44952 -0.78888 -0.47933 -0.23691 0.28646 0.20107 -0.64790 -0.77940 -2.04418 1.84481 0.25445 1.18776 0.03000 -1.04944 -0.77483 23.85962 16.66264 38.61753 -14.52937 -10.53158 -10.69934 -1.42434 -1.94285 0.84348 -0.91417 -0.24454 0.00577 1.13721 1.34443 -0.33246 0.06182 0.87057 0.48941 2.73112 0.01237 0.52908 -0.43946 2.28984 -0.73745 -0.44808 -0.22146 0.26779 0.18796 -0.60566 -0.72860 -1.91092 1.72455 0.23787 1.11034 0.02804 -0.98103 -0.72432 22.30426 15.57643 36.10012 -13.58223 -9.84505 -10.00187 -1.33149 -1.81620 0.78850 -0.85458 -0.22860 0.00539 1.06308 1.25679 -0.31079 0.05779 0.81382 0.45751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.007925 0.008130 -0.008539 0.007610 -0.001359 0.018717 0.001916 0.001050 0.001173 0.001879 0.004386 -0.003961 0.007774 0.047267 -0.001966 0.037336 -0.002239 -0.001015 -0.000891 -0.014566 0.017394 0.144110 0.002581 -0.008209 -0.005927 -0.064326 0.015832 0.028951 -0.035735 -0.001664 -0.000011 -0.001015 -0.001272 0.001662 0.001145 -0.000459 0.001709 -0.012563 0.003967 -0.011022 0.004073 -0.012102 0.011257 -0.001549 0.001477 -0.000324 -0.000664 0.000802 0.006199 0.001116 -0.026335 0.004306 -0.022938 -0.001954 0.005744 -0.004211 -0.014862 -0.012150 -0.061441 -0.027955 0.010380 0.007517 0.097400 0.099259 -0.008884 -0.007493 -0.001148 -0.000694 0.001672 -0.000675 -0.000338 -0.000284 0.001578 -0.000349 0.020488 -0.012097 0.019561 -0.011683 0.013461 -0.029974 -0.000367 -0.002528 -0.000848 -0.001215 -0.005188 -0.002239 -0.008890 -0.020931 -0.002339 -0.014398 0.004193 -0.004729 0.005102 0.029428 -0.005244 -0.082669 0.025374 -0.002171 -0.001590 -0.033074 -0.115091 -0.020068 0.043228 0.002812 0.000704 -0.000657 0.001947 -0.001325 -0.000861 -0.001119 -0.001361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 0.002488 -0.000401 -0.001447 -0.000599 -0.005263 0.005210 -0.001102 0.002034 -0.000067 -0.000883 -0.002291 -0.026299 -0.003410 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON214 GRUFOR 2024-06-18T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-924.2034195 S2=0.759797 S2-1=0. 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