Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 71 72 337 (5D, 7F) def2SVP 102 102 C1[X(C8H19BO7P)] C1[X(C8H19BO7P)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 249.86616099999998 0 2 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:-.0336,-1.1849,1.8649;.7901,-.8784,2.6523;.1142,-2.3154,1.5609;.1204,-.1282,.3784;-.3281,1.3939,.6137;1.5568,.1378,-.3283;-.6828,-.6707,-.9217;2.3763,-.9454,-.7265;1.969,-1.4318,-1.6264;3.3697,-.5375,-.9511;2.4671,-1.6924,.0797;-.0973,2.4183,-.3425;-.6962,3.2834,-.0326;.9666,2.6929,-.3669;-.41,2.0991,-1.3486;-2.0281,-1.1076,-.8224;-2.3556,-1.3702,-1.8363;-2.1137,-1.9903,-.1707;-2.6762,-.3084,-.4292;-2.8006,-.8603,3.2509;-3.3403,-.981,2.3109;-2.4678,.5231,3.6027;-2.4275,-2.1131,3.9304;-2.8676,1.465,2.9503;-2.3755,-3.1571,3.3167;-2.1619,-1.9853,5.2185;-1.6758,.648,4.6627;-1.292,1.9636,5.0176;-.6124,1.8604,5.87;-.7825,2.4614,4.1788;-2.1691,2.5654,5.2964;-1.6637,-3.1391,5.8868;-1.5807,-2.861,6.9423;-2.3516,-3.9872,5.7617;-.6723,-3.3983,5.4899;-1.3218,-1.013,2.4363; /usr/local/CompChem/Gaussian/g16/g16 Output=103_2COOMe_TS.log chk=103_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 20 20 20 20 22 22 23 23 26 27 28 28 28 32 32 32 2 3 4 36 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 21 22 23 36 24 27 25 26 32 28 29 30 31 33 34 35 1.18 1.18 1.8302 1.4197 1.6042 1.6227 1.6216 1.4202 1.4154 1.418 1.101 1.0971 1.1028 1.0969 1.0991 1.1009 1.0973 1.1005 1.1016 1.0906 1.4657 1.4733 1.6952 1.2136 1.329 1.2122 1.3214 1.4234 1.4156 1.0951 1.1004 1.0996 1.0947 1.0991 1.0989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 21 21 21 22 22 23 20 20 24 20 20 25 23 22 27 27 27 29 29 30 26 26 26 33 33 34 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 23 23 23 26 27 28 28 28 28 28 28 32 32 32 32 32 32 3 4 36 4 36 36 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 22 23 36 23 36 36 24 27 27 25 26 26 32 28 29 30 31 30 31 31 33 34 35 34 35 35 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 113.8999 121.5239 114.6032 98.9619 107.2493 98.284 122.698 120.6327 121.1203 110.7209 107.2998 111.128 109.3792 109.1846 109.0846 106.852 110.6399 111.1017 109.7421 109.375 109.0973 106.9832 111.2447 111.0794 109.3944 109.136 108.9566 115.0745 115.3868 90.4321 129.3705 90.1297 85.65 121.9137 114.5485 123.5187 120.6436 114.7272 124.6286 116.7155 116.665 106.0115 110.7854 110.8554 110.4005 110.433 108.3619 105.8604 110.6756 109.7217 110.6825 109.8558 109.9684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A60 A61 1 1 36 36 20 20 13 13 -1 -2 183.5927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.8955 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 2 2 2 3 3 3 36 36 36 2 2 2 3 3 3 4 4 4 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 21 21 23 23 36 36 21 21 22 22 36 36 20 24 20 25 23 23 23 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 20 20 20 20 20 20 20 20 20 22 22 23 23 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 27 27 26 26 32 32 32 28 28 28 5 6 7 5 6 7 5 6 7 21 22 23 21 22 23 21 22 23 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 24 27 24 27 24 27 25 26 25 26 25 26 28 28 32 32 33 34 35 29 30 31 -70.7506 47.3938 165.2185 169.2494 -72.6062 45.2185 49.2494 167.3938 -74.7815 168.8544 53.7433 -75.879 -72.7074 172.1815 42.5592 48.6714 -66.4397 163.938 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4826 167.3473 -73.2301 48.109 73.8275 -166.8715 -47.6955 177.0132 -63.5632 57.9966 6.0791 -172.3809 -178.9068 2.6332 96.6169 -81.8431 20.2839 -159.9827 -154.7173 25.0161 -68.1273 111.6061 178.101 -0.331 -173.7012 6.0201 -175.7496 -55.772 65.7643 -177.3047 -57.5151 62.8281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 354 A 337 A 570 354 1496.6706071601 36 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 58 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06658 0.00080 0.00124 0.00148 0.00177 0.00248 0.00301 0.00305 0.00404 0.00491 0.00639 0.01024 0.01291 0.01818 0.01917 0.02306 0.02392 0.02827 0.03009 0.03216 0.04209 0.04727 0.05097 0.05434 0.05539 0.06393 0.06605 0.08154 0.08247 0.08403 0.08417 0.08427 0.08528 0.08562 0.08637 0.08675 0.08768 0.09097 0.10517 0.11307 0.12424 0.13049 0.13162 0.13328 0.13377 0.13480 0.13752 0.14342 0.14948 0.16122 0.16258 0.18954 0.18991 0.19008 0.19108 0.19119 0.19183 0.19233 0.19337 0.19679 0.19701 0.20129 0.20289 0.24300 0.24746 0.25452 0.26460 0.27104 0.27247 0.28501 0.29794 0.32647 0.33418 0.33878 0.34192 0.34321 0.34484 0.34499 0.34569 0.34662 0.34801 0.34836 0.35148 0.35303 0.35412 0.35669 0.35776 0.36074 0.37008 0.37363 0.39364 0.39810 0.40573 0.41533 0.42102 0.43451 0.46241 0.51165 0.51748 0.52584 0.88317 0.89835 6.557923059e-09 -2.59480633e-08 Linear search 1 2 0.00040459 0.00000009 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.28525 2.29475 3.54025 2.65111 3.00874 3.04183 3.03874 2.69173 2.68285 2.69913 2.08168 2.07960 2.07193 2.07674 2.07324 2.07720 2.07204 2.08013 2.07746 2.06401 2.78325 2.80092 2.74119 2.30034 2.51460 2.28247 2.52308 2.67288 2.67189 2.07064 2.07797 2.07760 2.07088 2.07865 2.07865 2.08784 1.93735 1.86206 1.92486 1.87946 1.73649 1.94803 2.08468 2.00914 1.76725 1.88703 1.74024 2.14712 2.10894 2.15564 1.93953 1.93181 1.86704 1.91008 1.90452 1.91013 1.89632 1.86998 1.94585 1.91775 1.92801 1.90501 1.85682 1.92876 1.92822 1.90717 1.92422 1.91779 1.95352 1.94320 1.74147 2.19155 1.76465 1.78813 2.13898 2.00402 2.13951 2.14755 1.98412 2.14957 2.02626 2.03689 1.85287 1.92859 1.94198 1.91538 1.92510 1.89972 1.85398 1.93838 1.93635 1.92245 1.92201 1.89090 3.22451 3.22014 -0.98526 1.06887 3.13857 2.94271 -1.28634 0.78335 0.97108 3.02521 -1.18828 -2.79580 1.46419 -0.80157 -0.56119 -2.58438 1.43304 1.47012 -0.55307 -2.81883 -2.78884 1.25741 -0.56198 1.04420 -3.09345 -1.15895 0.59216 -1.59911 2.84576 1.60855 -2.60355 -0.52026 -0.96895 1.15723 -3.04622 -3.10321 -1.03479 1.09142 -0.43721 2.74279 -2.88693 0.29308 1.40244 -1.70074 -0.02675 3.04964 2.42635 -0.78045 -1.87405 1.20233 3.06625 -0.03692 -3.09722 -0.02092 -3.13311 -1.04278 1.06140 3.05097 -1.15639 0.95610 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 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-1.18850 -2.79554 1.46445 -0.80129 -0.56092 -2.58411 1.43333 1.47027 -0.55292 -2.81866 -2.78861 1.25761 -0.56177 1.04405 -3.09363 -1.15908 0.59220 -1.59905 2.84581 1.60808 -2.60408 -0.52079 -0.96908 1.15711 -3.04636 -3.10364 -1.03522 1.09101 -0.43751 2.74249 -2.88707 0.29293 1.40217 -1.70101 -0.02707 3.04936 2.42587 -0.78089 -1.87441 1.20202 3.06623 -0.03695 -3.09738 -0.02104 -3.13318 -1.04285 1.06132 3.05099 -1.15637 0.95612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001633 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.695069e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 20 20 20 20 22 22 23 23 26 27 28 28 28 32 32 32 2 3 4 36 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 21 22 23 36 24 27 25 26 32 28 29 30 31 33 34 35 1.2093 1.2143 1.8734 1.4029 1.5922 1.6097 1.608 1.4244 1.4197 1.4283 1.1016 1.1005 1.0964 1.099 1.0971 1.0992 1.0965 1.1008 1.0993 1.0922 1.4728 1.4822 1.4506 1.2173 1.3307 1.2078 1.3352 1.4144 1.4139 1.0957 1.0996 1.0994 1.0959 1.1 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 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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 21 21 21 22 22 23 20 20 24 20 20 25 23 22 27 27 27 29 29 30 26 26 26 33 33 34 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 23 23 23 26 27 28 28 28 28 28 28 32 32 32 32 32 32 3 4 36 4 36 36 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 22 23 36 23 36 36 24 27 27 25 26 26 32 28 29 30 31 30 31 31 33 34 35 34 35 35 119.6247 111.0019 106.6879 110.2864 107.6853 99.4935 111.6136 119.4431 115.1155 101.2559 108.1189 99.7084 123.0211 120.8334 123.5093 111.1269 110.6847 106.9735 109.4396 109.1209 109.4426 108.6509 107.1422 111.4892 109.879 110.4669 109.1493 106.3877 110.51 110.4786 109.2726 110.25 109.8815 111.9285 111.3373 99.7791 125.5664 101.1072 102.4523 122.5548 114.8221 122.5848 123.0455 113.6815 123.1613 116.096 116.7054 106.1619 110.4998 111.2674 109.7432 110.3 108.8459 106.2253 111.0612 110.9444 110.1481 110.123 108.3409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A60 1 36 20 13 -1 184.7508 -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 2 2 2 3 3 3 36 36 36 2 2 2 3 3 3 4 4 4 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 21 21 23 23 36 36 21 21 22 22 36 36 20 24 20 25 23 23 23 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 20 20 20 20 20 20 20 20 20 22 22 23 23 26 26 26 27 27 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 27 27 26 26 32 32 32 28 28 5 6 7 5 6 7 5 6 7 21 22 23 21 22 23 21 22 23 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 24 27 24 27 24 27 25 26 25 26 25 26 28 28 32 32 33 34 35 29 30 -56.4512 61.2417 179.8267 168.605 -73.7021 44.8829 55.6387 173.3316 -68.0834 -160.1877 83.8921 -45.9264 -32.154 -148.0742 82.1074 84.2315 -31.6887 -161.5071 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0.0|-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 -0.0232736313 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 0 249.86616099999998 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C8H19BO7P(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 0 249.86616099999998 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0.5787518 0.2625896 0.2292543 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= 354 354 354 354 354 MxSgAt= 36 MxSgA2= 36. 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= 354 354 354 354 354 MxSgAt= 36 MxSgA2= 36. 1 0.7599 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10876 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 105 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 2.35D-01 1.24D-01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 3.76D-02 2.99D-02. 105 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 8.58D-04 6.78D-03. 105 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 1.03D-05 4.69D-04. 105 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 1.20D-07 4.28D-05. 105 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 1.04D-09 2.72D-06. 105 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 8.36D-12 2.10D-07. 56 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 7.99D-14 2.03D-08. 9 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 7.80D-16 1.84D-09. 1 vectors produced by pass 9 Test12= 3.80D-14 1.00D-09 XBig12= 1.35D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 801 with 111 vectors. 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/usr/local/CompChem/Gaussian/g16/l716.exe) 0.7589 0.7585 0.7581 0.7580 0.7583 0.7582 0.7580 0.7586 0.7581 0.7576 0.7572 0.7566 0.7572 0.7581 0.7572 0.7579 0.7572 0.7581 0.7571 0.7577 0.7577 0.7577 0.7576 0.7572 0.7574 0.7575 0.7574 0.7577 0.7576 0.7576 0.7575 0.7576 0.7574 0.7574 0.7576 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7576 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 0.7575 open 1 1 1 -1208.01976657544 -1208.01977420887 -0.000007633429 -1208.01977466549 -0.000000456619 -1208.01977468767 -0.000000022185 -1208.01977470116 -0.000000013483 -1208.01977470173 -0.000000000574 -1208.01977470196 -0.000000000228 -1208.01977470198 -0.000000000019 -1208.01977470200 -0.000000000022 -1208.01977470 9 0.7575 1.199223929761e+03 -5.918943667339e+03 1.971532616942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572604388 LenY= 1572478631 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. 0.7575 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B H H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.12410 -0.00483 -0.00445 -0.01024 -0.00014 0.02294 -0.00054 0.00193 -0.00004 0.00000 -0.00003 -0.00066 0.00007 0.00002 0.00001 0.00129 0.00007 0.00010 -0.00001 0.21944 -0.00763 -0.02713 -0.02885 0.02211 0.02419 -0.00472 0.00443 -0.00117 0.00000 0.00072 0.00049 -0.00038 0.00002 0.00022 0.00036 -0.00656 178.00427 -21.57974 -19.89386 -18.55433 0.08416 -13.90731 0.32858 2.16749 -0.17808 0.00802 -0.14120 -0.74557 0.29129 0.09651 0.02439 1.44762 0.33331 0.46546 -0.06072 246.68705 -34.10058 -30.49805 -32.43837 -13.40242 -14.66476 2.85970 -2.68493 -1.31481 0.00296 3.23333 2.18981 -0.42638 0.08817 0.99622 1.58857 -29.33970 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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)|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)|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) 0 2-A -1208.0197747 0.757535 0. 0.75004 5.294E-9 2.107E-6 -5.6767252,-3.3853963,9.0621215,-3.9931445,-1.5689545,4.0700039 C01 [X(C8H19B1O7P1)] 1.0252357 1.2346715 -0.9667309 -0.000006667 0.000002219 0.000006642 0.000001348 -0.000001311 -0.000000581 0.000001637 0.000000501 -0.000000381 0.000000483 0.000003973 0.000001203 -0.000005923 -0.000002797 -0.000000323 -0.000001670 -0.000000406 -0.000001187 0.000000866 -0.000005181 -0.000001320 0.000001024 -0.000000393 0.000000535 -0.000000017 0.000000009 0.000000207 0.000000309 -0.000000034 0.000000086 0.000000265 -0.000000569 -0.000000133 0.000004702 -0.000000298 -0.000000203 -0.000005508 -0.000001845 0.000001268 -0.000001518 -0.000000310 0.000000572 -0.000000448 0.000000531 -0.000000178 -0.000000654 0.000001378 0.000000760 -0.000000173 -0.000000046 0.000000163 0.000000212 -0.000000521 -0.000000663 -0.000000343 -0.000001664 0.000001125 -0.000004162 0.000002050 0.000002864 0.000001505 -0.000001337 -0.000000941 0.000000477 -0.000000142 -0.000002339 0.000002021 -0.000001670 -0.000001997 0.000005521 0.000003376 -0.000002498 -0.000000827 0.000001225 0.000001705 -0.000000109 0.000001279 0.000000466 -0.000000884 -0.000000237 0.000000885 -0.000000196 -0.000000195 -0.000001129 -0.000000097 0.000000297 -0.000000597 -0.000000467 0.000000702 -0.000001494 -0.000000338 0.000000247 -0.000000532 0.000000040 0.000000619 -0.000000008 0.000000376 0.000000648 0.000000066 0.000000321 0.000000881 0.000000681 -0.000000337 0.000000394 0.000000615 0.000009227 -0.000001372 -0.000003339 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.0574,-1.7959,1.6654;.8283,-1.8308,2.5965;-.0868,-2.7796,.9682;.3582,-.2838,.601;.262,1.0596,1.4501;1.7838,-.0966,-.1227;-.6132,-.1413,-.6724;2.2623,-1.0611,-1.0481;2.2892,-2.0655,-.5965;1.6311,-1.0816,-1.9494;3.2811,-.7633,-1.3227;.0317,2.3357,.8605;-1.0501,2.5291,.8526;.539,3.0784,1.4887;.4388,2.3875,-.1592;-1.977,-.5658,-.6753;-2.3581,-.3757,-1.6857;-2.0462,-1.6426,-.4575;-2.5585,.0032,.064;-2.4505,-1.1967,2.8767;-3.1535,-1.5264,2.1085;-2.4082,.2711,2.9901;-2.4039,-2.1506,4.0102;-2.7061,1.0082,2.0682;-3.0899,-3.1433,4.0643;-1.4784,-1.8518,4.9249;-1.9755,.7286,4.1623;-1.8292,2.1298,4.2828;-1.5606,2.3196,5.328;-1.0283,2.4916,3.6218;-2.7627,2.6515,4.028;-1.3516,-2.7602,6.0016;-.5642,-2.359,6.6497;-2.2954,-2.8452,6.5602;-1.0716,-3.7609,5.6409;-1.1981,-1.4606,2.1942; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 102 C1[X(C8H19BO7P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.0574,-1.7959,1.6654;.8283,-1.8308,2.5965;-.0868,-2.7796,.9682;.3582,-.2838,.601;.262,1.0596,1.4501;1.7838,-.0966,-.1227;-.6132,-.1413,-.6724;2.2623,-1.0611,-1.0481;2.2892,-2.0655,-.5965;1.6311,-1.0816,-1.9494;3.2811,-.7633,-1.3227;.0317,2.3357,.8605;-1.0501,2.5291,.8526;.539,3.0784,1.4887;.4388,2.3875,-.1592;-1.977,-.5658,-.6753;-2.3581,-.3757,-1.6857;-2.0462,-1.6426,-.4575;-2.5585,.0032,.064;-2.4505,-1.1967,2.8767;-3.1535,-1.5264,2.1085;-2.4082,.2711,2.9901;-2.4039,-2.1506,4.0102;-2.7061,1.0082,2.0682;-3.0899,-3.1433,4.0643;-1.4784,-1.8518,4.9249;-1.9755,.7286,4.1623;-1.8292,2.1298,4.2828;-1.5606,2.3196,5.328;-1.0283,2.4916,3.6218;-2.7627,2.6515,4.028;-1.3516,-2.7602,6.0016;-.5642,-2.359,6.6497;-2.2954,-2.8452,6.5602;-1.0716,-3.7609,5.6409;-1.1981,-1.4606,2.1942; 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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "103_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 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 20 20 20 20 22 22 23 23 26 27 28 28 28 32 32 32 2 3 4 36 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 21 22 23 36 24 27 25 26 32 28 29 30 31 33 34 35 1.2093 1.2143 1.8734 1.4029 1.5922 1.6097 1.608 1.4244 1.4197 1.4283 1.1016 1.1005 1.0964 1.099 1.0971 1.0992 1.0965 1.1008 1.0993 1.0922 1.4728 1.4822 1.4506 1.2173 1.3307 1.2078 1.3352 1.4144 1.4139 1.0957 1.0996 1.0994 1.0959 1.1 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 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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 21 21 21 22 22 23 20 20 24 20 20 25 23 22 27 27 27 29 29 30 26 26 26 33 33 34 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 23 23 23 26 27 28 28 28 28 28 28 32 32 32 32 32 32 3 4 36 4 36 36 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 22 23 36 23 36 36 24 27 27 25 26 26 32 28 29 30 31 30 31 31 33 34 35 34 35 35 119.6247 111.0019 106.6879 110.2864 107.6853 99.4935 111.6136 119.4431 115.1155 101.2559 108.1189 99.7084 123.0211 120.8334 123.5093 111.1269 110.6847 106.9735 109.4396 109.1209 109.4426 108.6509 107.1422 111.4892 109.879 110.4669 109.1493 106.3877 110.51 110.4786 109.2726 110.25 109.8815 111.9285 111.3373 99.7791 125.5664 101.1072 102.4523 122.5548 114.8221 122.5848 123.0455 113.6815 123.1613 116.096 116.7054 106.1619 110.4998 111.2674 109.7432 110.3 108.8459 106.2253 111.0612 110.9444 110.1481 110.123 108.3409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A60 A61 1 1 36 36 20 20 13 13 -1 -2 184.7508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.5006 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 2 2 2 3 3 3 36 36 36 2 2 2 3 3 3 4 4 4 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 21 21 23 23 36 36 21 21 22 22 36 36 20 24 20 25 23 23 23 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 20 20 20 20 20 20 20 20 20 22 22 23 23 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 27 27 26 26 32 32 32 28 28 28 5 6 7 5 6 7 5 6 7 21 22 23 21 22 23 21 22 23 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 24 27 24 27 24 27 25 26 25 26 25 26 28 28 32 32 33 34 35 29 30 31 -56.4512 61.2417 179.8267 168.605 -73.7021 44.8829 55.6387 173.3316 -68.0834 -160.1877 83.8921 -45.9264 -32.154 -148.0742 82.1074 84.2315 -31.6887 -161.5071 -159.789 72.044 -32.1989 59.8285 -177.2418 -66.4027 33.9282 -91.6223 163.05 92.1632 -149.1726 -29.8085 -55.5167 66.3047 -174.5357 -177.8007 -59.2891 62.5336 -25.0506 157.1504 -165.409 16.792 80.3537 -97.4453 -1.5324 174.7317 139.0196 -44.7163 -107.3754 68.8886 175.6831 -2.1152 -177.4577 -1.1985 -179.5141 -59.7468 60.8135 174.8077 -66.2561 54.7807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02353 0.00066 0.00132 0.00158 0.00196 0.00231 0.00256 0.00277 0.00408 0.00423 0.00743 0.01083 0.01362 0.01824 0.01971 0.02064 0.02192 0.02626 0.02783 0.02999 0.04011 0.04080 0.04709 0.05265 0.05428 0.06299 0.06626 0.08167 0.08219 0.08258 0.08403 0.08428 0.08452 0.08465 0.08554 0.08634 0.08644 0.09257 0.10171 0.11086 0.11978 0.12684 0.13010 0.13121 0.13241 0.13348 0.13698 0.14101 0.14678 0.15067 0.15727 0.18120 0.18868 0.18959 0.19066 0.19082 0.19111 0.19239 0.19385 0.19471 0.19591 0.19973 0.20490 0.23137 0.23743 0.24975 0.25419 0.25602 0.26763 0.28754 0.29914 0.33392 0.33948 0.34190 0.34337 0.34445 0.34500 0.34584 0.34709 0.34720 0.34819 0.35129 0.35185 0.35357 0.35510 0.35567 0.35938 0.36630 0.36758 0.37192 0.39200 0.40374 0.40644 0.41391 0.42033 0.44033 0.45552 0.50227 0.52289 0.78487 0.86701 0.91618 R23 R4 D37 D46 D43 1 0.75067 -0.53389 0.11383 0.11273 -0.09754 A3 D40 D38 D45 D5 Angle between quadratic step and forces= 83.40 degrees. 1 2 0.00044953 0.00000018 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.28525 2.29475 3.54025 2.65111 3.00874 3.04183 3.03874 2.69173 2.68285 2.69913 2.08168 2.07960 2.07193 2.07674 2.07324 2.07720 2.07204 2.08013 2.07746 2.06401 2.78325 2.80092 2.74119 2.30034 2.51460 2.28247 2.52308 2.67288 2.67189 2.07064 2.07797 2.07760 2.07088 2.07865 2.07865 2.08784 1.93735 1.86206 1.92486 1.87946 1.73649 1.94803 2.08468 2.00914 1.76725 1.88703 1.74024 2.14712 2.10894 2.15564 1.93953 1.93181 1.86704 1.91008 1.90452 1.91013 1.89632 1.86998 1.94585 1.91775 1.92801 1.90501 1.85682 1.92876 1.92822 1.90717 1.92422 1.91779 1.95352 1.94320 1.74147 2.19155 1.76465 1.78813 2.13898 2.00402 2.13951 2.14755 1.98412 2.14957 2.02626 2.03689 1.85287 1.92859 1.94198 1.91538 1.92510 1.89972 1.85398 1.93838 1.93635 1.92245 1.92201 1.89090 3.22451 3.22014 -0.98526 1.06887 3.13857 2.94271 -1.28634 0.78335 0.97108 3.02521 -1.18828 -2.79580 1.46419 -0.80157 -0.56119 -2.58438 1.43304 1.47012 -0.55307 -2.81883 -2.78884 1.25741 -0.56198 1.04420 -3.09345 -1.15895 0.59216 -1.59911 2.84576 1.60855 -2.60355 -0.52026 -0.96895 1.15723 -3.04622 -3.10321 -1.03479 1.09142 -0.43721 2.74279 -2.88693 0.29308 1.40244 -1.70074 -0.02675 3.04964 2.42635 -0.78045 -1.87405 1.20233 3.06625 -0.03692 -3.09722 -0.02092 -3.13311 -1.04278 1.06140 3.05097 -1.15639 0.95610 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-0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00004 -0.00014 0.00008 0.00007 0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00013 -0.00019 -0.00018 -0.00018 -0.00023 -0.00022 -0.00022 -0.00020 -0.00019 -0.00019 0.00010 0.00007 0.00014 0.00014 0.00011 0.00017 0.00007 0.00004 0.00011 0.00016 0.00013 0.00014 0.00000 -0.00003 0.00000 0.00023 0.00029 0.00026 -0.00033 -0.00038 -0.00037 0.00035 0.00034 0.00034 -0.00046 -0.00047 -0.00044 -0.00017 -0.00022 0.00001 -0.00004 -0.00009 -0.00014 -0.00057 -0.00052 -0.00075 -0.00071 -0.00065 -0.00061 0.00004 -0.00001 -0.00010 -0.00005 -0.00038 -0.00039 -0.00039 0.00019 0.00020 0.00020 -0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00002 0.00000 0.00001 -0.00009 -0.00006 0.00004 -0.00001 0.00002 0.00003 -0.00002 0.00005 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00004 -0.00014 0.00008 0.00007 0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00013 -0.00019 -0.00018 -0.00018 -0.00023 -0.00022 -0.00022 -0.00020 -0.00019 -0.00019 0.00010 0.00007 0.00014 0.00014 0.00011 0.00017 0.00007 0.00004 0.00011 0.00016 0.00013 0.00014 0.00000 -0.00003 0.00000 0.00023 0.00029 0.00026 -0.00033 -0.00038 -0.00037 0.00035 0.00034 0.00034 -0.00046 -0.00047 -0.00044 -0.00017 -0.00022 0.00001 -0.00004 -0.00009 -0.00014 -0.00057 -0.00052 -0.00075 -0.00071 -0.00065 -0.00061 0.00004 -0.00001 -0.00010 -0.00005 -0.00038 -0.00039 -0.00039 0.00019 0.00020 0.00020 2.28524 2.29475 3.54026 2.65118 3.00873 3.04183 3.03874 2.69172 2.68285 2.69913 2.08168 2.07960 2.07193 2.07675 2.07324 2.07720 2.07204 2.08013 2.07746 2.06401 2.78324 2.80094 2.74109 2.30034 2.51461 2.28246 2.52308 2.67288 2.67189 2.07064 2.07797 2.07760 2.07088 2.07865 2.07865 2.08784 1.93739 1.86207 1.92486 1.87947 1.73640 1.94797 2.08471 2.00914 1.76727 1.88706 1.74022 2.14718 2.10894 2.15566 1.93954 1.93180 1.86705 1.91008 1.90451 1.91014 1.89629 1.86996 1.94586 1.91773 1.92805 1.90502 1.85681 1.92876 1.92823 1.90717 1.92420 1.91781 1.95353 1.94321 1.74152 2.19141 1.76473 1.78820 2.13902 2.00400 2.13950 2.14759 1.98408 2.14958 2.02626 2.03689 1.85287 1.92860 1.94198 1.91538 1.92510 1.89971 1.85398 1.93837 1.93635 1.92244 1.92202 1.89090 3.22449 3.22001 -0.98545 1.06869 3.13839 2.94248 -1.28656 0.78314 0.97088 3.02502 -1.18847 -2.79570 1.46427 -0.80143 -0.56106 -2.58428 1.43321 1.47019 -0.55303 -2.81872 -2.78868 1.25754 -0.56184 1.04420 -3.09349 -1.15894 0.59239 -1.59882 2.84602 1.60822 -2.60393 -0.52063 -0.96860 1.15758 -3.04588 -3.10367 -1.03526 1.09098 -0.43739 2.74257 -2.88692 0.29304 1.40235 -1.70088 -0.02731 3.04912 2.42560 -0.78115 -1.87471 1.20172 3.06629 -0.03693 -3.09732 -0.02097 -3.13349 -1.04317 1.06100 3.05116 -1.15619 0.95630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.002177 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.066436e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 354 A 337 A 337 570 354 72 71 1540.1939175278 36 36 36 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 -0.0265715936 0.000000 1.209300 0.000000 1.214328 2.094945 0.000000 1.873422 2.568276 2.561603 0.000000 2.870901 3.160648 3.885032 1.592159 0.000000 3.010884 3.363755 3.447850 1.609670 2.475175 0.000000 2.941558 3.951993 3.151107 1.608031 2.590975 2.459630 0.000000 3.572763 3.991514 3.540743 2.636129 3.839226 1.419703 3.042306 0.000000 3.189033 3.519190 2.933187 2.887389 4.250228 2.087202 3.483153 1.101579 0.000000 4.006739 4.676693 3.787757 2.960006 4.244546 2.080946 2.748126 1.100478 1.797621 0.000000 4.515250 4.745140 4.544934 3.531848 4.486295 2.031385 3.996970 1.096421 1.790773 1.793445 0.000000 4.209292 4.583440 5.117773 2.652476 1.424401 3.154740 2.983466 4.489564 5.156471 4.704425 4.992883 0.000000 4.537926 5.057523 5.396668 3.155847 2.058605 3.984533 3.106093 5.241583 5.861846 5.298864 5.859325 1.098965 0.000000 4.901214 5.041001 5.914298 3.482133 2.038081 3.771871 4.045312 5.151780 5.819889 5.506306 5.493863 1.097110 1.797589 0.000000 4.579856 5.053680 5.314693 2.778531 2.093871 2.825020 2.786547 4.000947 4.841875 4.081775 4.399976 1.099208 1.805760 1.789717 0.000000 3.336232 4.491562 3.342859 2.676160 3.488859 3.829995 1.428319 4.284340 4.522783 3.861119 5.301504 3.848650 3.573866 4.928833 3.850263 0.000000 4.368164 5.532350 4.240328 3.551870 4.331011 4.435703 2.031272 4.714182 5.063454 4.059760 5.664123 4.421033 4.073334 5.513665 4.217573 1.096475 0.000000 2.992521 4.198181 2.676683 2.957716 4.033418 4.143765 2.086503 4.387440 4.358172 4.007913 5.468257 4.677754 4.484662 5.723534 4.744030 1.100758 1.791833 0.000000 3.555850 4.609488 3.830294 2.979636 3.315443 4.347446 2.085031 5.060582 5.311889 4.773276 6.050780 3.575442 3.045896 4.591385 3.836471 1.099344 1.801453 1.800912 0.000000 2.848839 3.351277 3.425672 3.728451 3.805789 5.304372 4.133518 6.134590 5.939955 6.321795 7.118629 4.764916 4.465454 5.398200 5.514690 3.638526 4.636588 3.388115 3.059865 0.000000 3.252469 4.023058 3.503631 4.018535 4.334305 5.603498 4.013087 6.285777 6.101673 6.289462 7.332089 5.159297 4.738021 5.934859 5.776293 3.171148 4.043819 2.797141 2.621757 1.092225 0.000000 3.479396 3.879125 4.334023 3.697098 3.181659 5.234238 4.099482 6.316235 6.355202 6.522632 7.213758 3.840629 3.392893 4.338279 4.743673 3.784329 4.720538 3.959697 2.942124 1.472830 2.136280 0.000000 3.417875 3.542278 3.875355 4.768319 4.895594 6.231928 5.401001 6.967558 6.576796 7.276103 7.917331 5.998309 5.805459 6.508572 6.786722 4.964612 5.966170 4.510688 4.498357 1.482185 2.137267 2.627847 0.000000 3.957457 4.564028 4.734742 3.634798 3.032141 5.116574 3.634861 6.219128 6.442094 6.270561 7.105128 3.273555 2.556030 3.892553 4.093201 3.245870 4.015951 3.720386 2.246864 2.362310 2.574056 1.217287 3.720292 0.000000 4.180398 4.385101 4.328618 5.662199 5.977755 7.111007 6.130438 7.688838 7.198594 7.918583 8.676073 7.073015 6.830219 7.649307 7.802513 5.508647 6.423153 4.877290 5.117119 2.368155 2.538383 3.643728 1.207829 4.622336 0.000000 3.603585 3.277540 4.295651 4.952503 4.855850 6.261044 5.916419 7.091845 6.687741 7.584089 7.929051 6.027794 5.996596 6.339077 6.891662 5.767498 6.830229 5.416294 5.313730 2.359918 3.293005 3.019074 1.335156 4.224587 2.237346 0.000000 4.091473 4.106520 5.106578 4.376525 3.531559 5.759739 5.097753 6.950553 6.974297 7.323802 7.742303 4.184896 3.879717 4.358000 5.220758 5.007775 5.963626 5.193307 4.202623 2.363346 3.269693 1.330669 2.914935 2.235430 4.030274 2.736268 0.000000 5.081376 5.058840 6.174481 4.915828 3.679976 6.117075 5.584810 7.439082 7.639926 7.818381 8.118290 3.900927 3.540101 3.783499 4.994152 5.645371 6.494567 6.062019 4.780355 3.664508 4.455183 2.336845 4.327412 2.632708 5.426054 4.048234 1.413903 0.000000 5.741941 5.513094 6.868928 5.727477 4.466266 6.836185 6.554271 8.166915 8.315642 8.643870 8.785149 4.742794 4.509234 4.441167 5.840521 6.673701 7.555933 7.029013 5.837009 4.377845 5.262529 3.221893 4.736160 3.695683 5.811982 4.191679 2.015501 1.095738 0.000000 4.836157 4.814685 5.976067 4.330176 2.903744 5.350522 5.054186 6.727380 7.040366 7.132960 7.322152 2.961906 2.769540 2.711263 4.057051 5.358432 6.177314 5.896480 4.603403 4.022617 4.790670 2.689526 4.857282 2.725640 6.016426 4.556885 2.072977 1.099616 1.795503 0.000000 5.771878 5.919147 6.783845 5.486438 4.281209 6.741789 5.874881 8.049933 8.316161 8.304958 8.764691 4.235770 3.609863 4.187063 5.277556 5.752355 6.478737 6.250835 4.771610 4.028918 4.614359 2.620962 4.815614 2.558255 5.804159 4.768040 2.082191 1.099419 1.801458 1.788549 0.000000 4.660256 4.148548 5.189940 6.182425 6.157204 7.377889 7.207400 8.102227 7.567928 8.656433 8.893577 7.369702 7.387826 7.617753 8.225573 7.055998 8.111284 6.591782 6.659430 3.662922 4.463767 4.401652 2.333378 5.613076 2.630911 1.414429 3.992998 5.205209 5.128575 5.774844 5.930723 0.000000 5.054347 4.318124 5.716986 6.460901 6.277355 7.516453 7.650718 8.302394 7.793290 8.966381 8.993991 7.477258 7.598377 7.577466 8.360375 7.672415 8.753794 7.295284 7.275147 4.375393 5.293341 4.869307 3.224075 6.075749 3.698432 2.016860 4.208538 5.229833 4.962785 5.736800 6.067298 1.095863 0.000000 5.531358 5.147546 6.012731 7.008169 6.921081 8.297978 7.902655 9.046672 8.534942 9.536366 9.877875 8.046351 7.937951 8.297189 8.944710 7.592716 8.607964 7.124383 7.098129 4.038540 4.721590 4.740281 2.645167 5.932565 2.636256 2.080571 4.315626 5.491322 5.360427 6.222608 6.070020 1.099974 1.800352 0.000000 4.576081 4.074664 4.875138 6.287668 6.525238 7.402681 7.291760 7.946482 7.285230 8.490973 8.742045 7.825446 7.905225 8.161546 8.586335 7.135998 8.172719 6.528992 6.890672 4.014639 4.669618 5.007061 2.650923 6.178971 2.634599 2.079148 4.812386 6.092489 6.108199 6.570519 6.825038 1.099974 1.800077 1.783633 0.000000 1.402909 2.098788 2.116083 2.518897 3.006094 4.014939 3.209327 4.758762 4.507188 5.031642 5.737385 4.207404 4.211799 4.910927 4.798447 3.104987 4.192325 2.789949 2.920787 1.450578 1.958402 2.257556 2.286537 2.895598 3.147710 2.772803 3.044744 4.201306 4.923630 4.205504 4.766613 4.026080 4.589158 4.709976 4.145799 0.000000 C8H19BO7P(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 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:-.4435,-1.6489,-.3538;-.0328,-1.7706,-1.4847;-.6967,-2.6386,.3026;-1.8736,-.4406,-.2852;-1.4713,.9788,-.8837;-3.219,-.7593,-1.1095;-2.5004,-.2073,1.1771;-3.9701,-1.9357,-.8498;-3.3433,-2.8364,-.9465;-4.4093,-1.9017,.1586;-4.7723,-1.9746,-1.5962;-2.1855,2.1758,-.5901;-1.717,2.6607,.2777;-2.1031,2.8257,-1.4701;-3.2471,1.9724,-.3901;-1.7286,-.2304,2.3787;-2.4356,-.0809,3.2034;-1.2311,-1.2049,2.4989;-.9789,.5736,2.3698;1.6281,-.2141,.9749;1.4158,-.4358,2.0231;1.3171,1.1847,.6346;2.8005,-.9795,.4886;.5001,1.8429,1.2519;3.4394,-1.7241,1.1931;3.0349,-.8293,-.8172;1.9641,1.6584,-.4273;1.626,2.9657,-.8464;2.317,3.2135,-1.6598;.5909,2.996,-1.2162;1.7305,3.6877,-.0238;4.1091,-1.5816,-1.3471;4.1615,-1.3318,-2.4129;5.0558,-1.3228,-.8504;3.9347,-2.6601,-1.2193;.5195,-.9076,.347; 0.5787518 0.2625896 0.2292543 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= 354 354 354 354 354 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1208.01977470200 -1208.01977470 1 0.7575 1.199223931497e+03 -5.918943664595e+03 1.971532612462e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572604388 LenY= 1572478631 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. 0.7575 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10876 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 1.29D+02 4.02D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 1.46D+01 5.96D-01. 108 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 4.23D-01 1.12D-01. 108 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 8.08D-03 1.75D-02. 108 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 9.92D-05 1.20D-03. 108 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 1.07D-06 8.88D-05. 108 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 8.92D-09 8.14D-06. 59 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 6.23D-11 6.17D-07. 6 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 5.20D-13 5.02D-08. 3 vectors produced by pass 9 Test12= 3.80D-14 1.00D-09 XBig12= 4.87D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 824 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.364 4.411 148.443 2.066 0.377 130.915 162.024 -2.275 152.797 2.307 -1.104 150.191 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 B H H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.12410 -0.00483 -0.00445 -0.01024 -0.00014 0.02294 -0.00054 0.00193 -0.00004 0.00000 -0.00003 -0.00066 0.00007 0.00002 0.00001 0.00129 0.00007 0.00010 -0.00001 0.21944 -0.00763 -0.02713 -0.02885 0.02211 0.02419 -0.00472 0.00443 -0.00117 0.00000 0.00072 0.00049 -0.00038 0.00002 0.00022 0.00036 -0.00656 178.00424 -21.57974 -19.89387 -18.55430 0.08415 -13.90732 0.32859 2.16748 -0.17808 0.00802 -0.14120 -0.74557 0.29129 0.09651 0.02439 1.44763 0.33331 0.46546 -0.06072 246.68698 -34.10056 -30.49807 -32.43850 -13.40245 -14.66493 2.85973 -2.68489 -1.31479 0.00296 3.23333 2.18981 -0.42638 0.08817 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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) 0 2-A -1208.0197747 0.757535 0. 0.75004 2.323E-9 2.111E-6 0.2819856 0.3047819 -1207.7149928 -1207.7140486 -1207.7924018 -5.6767247,-3.3853893,9.0621141,-3.9931431,-1.5689551,4.0699998 C01 [X(C8H19B1O7P1)] 1.0252348 1.2346711 -0.9667325 0.0705986 -0.0410352 -0.0555353 -0.1970001 0.0413522 0.1886258 0.0488418 0.0099037 -0.0478811 -0.158125 0.0330761 -0.0375841 0.0146759 -0.076704 0.041638 -0.0888393 0.0293809 -0.1588313 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Gaussian 16 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C8H19BO7P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.0574,-1.7959,1.6654;.8283,-1.8308,2.5965;-.0868,-2.7796,.9682;.3582,-.2838,.601;.262,1.0596,1.4501;1.7838,-.0966,-.1227;-.6132,-.1413,-.6724;2.2623,-1.0611,-1.0481;2.2892,-2.0655,-.5965;1.6311,-1.0816,-1.9494;3.2811,-.7633,-1.3227;.0317,2.3357,.8605;-1.0501,2.5291,.8526;.539,3.0784,1.4887;.4388,2.3875,-.1592;-1.977,-.5658,-.6753;-2.3581,-.3757,-1.6857;-2.0462,-1.6426,-.4575;-2.5585,.0032,.064;-2.4505,-1.1967,2.8767;-3.1535,-1.5264,2.1085;-2.4082,.2711,2.9901;-2.4039,-2.1506,4.0102;-2.7061,1.0082,2.0682;-3.0899,-3.1433,4.0643;-1.4784,-1.8518,4.9249;-1.9755,.7286,4.1623;-1.8292,2.1298,4.2828;-1.5606,2.3196,5.328;-1.0283,2.4916,3.6218;-2.7627,2.6515,4.028;-1.3516,-2.7602,6.0016;-.5642,-2.359,6.6497;-2.2954,-2.8452,6.5602;-1.0716,-3.7609,5.6409;-1.1981,-1.4606,2.1942; chk=103_2COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "103_2COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 909 A 804 A 804 1208 909 72 71 1540.1939175278 36 36 36 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 -0.0265715936 0.000000 1.209300 0.000000 1.214328 2.094945 0.000000 1.873422 2.568276 2.561603 0.000000 2.870901 3.160648 3.885032 1.592159 0.000000 3.010884 3.363755 3.447850 1.609670 2.475175 0.000000 2.941558 3.951993 3.151107 1.608031 2.590975 2.459630 0.000000 3.572763 3.991514 3.540743 2.636129 3.839226 1.419703 3.042306 0.000000 3.189033 3.519190 2.933187 2.887389 4.250228 2.087202 3.483153 1.101579 0.000000 4.006739 4.676693 3.787757 2.960006 4.244546 2.080946 2.748126 1.100478 1.797621 0.000000 4.515250 4.745140 4.544934 3.531848 4.486295 2.031385 3.996970 1.096421 1.790773 1.793445 0.000000 4.209292 4.583440 5.117773 2.652476 1.424401 3.154740 2.983466 4.489564 5.156471 4.704425 4.992883 0.000000 4.537926 5.057523 5.396668 3.155847 2.058605 3.984533 3.106093 5.241583 5.861846 5.298864 5.859325 1.098965 0.000000 4.901214 5.041001 5.914298 3.482133 2.038081 3.771871 4.045312 5.151780 5.819889 5.506306 5.493863 1.097110 1.797589 0.000000 4.579856 5.053680 5.314693 2.778531 2.093871 2.825020 2.786547 4.000947 4.841875 4.081775 4.399976 1.099208 1.805760 1.789717 0.000000 3.336232 4.491562 3.342859 2.676160 3.488859 3.829995 1.428319 4.284340 4.522783 3.861119 5.301504 3.848650 3.573866 4.928833 3.850263 0.000000 4.368164 5.532350 4.240328 3.551870 4.331011 4.435703 2.031272 4.714182 5.063454 4.059760 5.664123 4.421033 4.073334 5.513665 4.217573 1.096475 0.000000 2.992521 4.198181 2.676683 2.957716 4.033418 4.143765 2.086503 4.387440 4.358172 4.007913 5.468257 4.677754 4.484662 5.723534 4.744030 1.100758 1.791833 0.000000 3.555850 4.609488 3.830294 2.979636 3.315443 4.347446 2.085031 5.060582 5.311889 4.773276 6.050780 3.575442 3.045896 4.591385 3.836471 1.099344 1.801453 1.800912 0.000000 2.848839 3.351277 3.425672 3.728451 3.805789 5.304372 4.133518 6.134590 5.939955 6.321795 7.118629 4.764916 4.465454 5.398200 5.514690 3.638526 4.636588 3.388115 3.059865 0.000000 3.252469 4.023058 3.503631 4.018535 4.334305 5.603498 4.013087 6.285777 6.101673 6.289462 7.332089 5.159297 4.738021 5.934859 5.776293 3.171148 4.043819 2.797141 2.621757 1.092225 0.000000 3.479396 3.879125 4.334023 3.697098 3.181659 5.234238 4.099482 6.316235 6.355202 6.522632 7.213758 3.840629 3.392893 4.338279 4.743673 3.784329 4.720538 3.959697 2.942124 1.472830 2.136280 0.000000 3.417875 3.542278 3.875355 4.768319 4.895594 6.231928 5.401001 6.967558 6.576796 7.276103 7.917331 5.998309 5.805459 6.508572 6.786722 4.964612 5.966170 4.510688 4.498357 1.482185 2.137267 2.627847 0.000000 3.957457 4.564028 4.734742 3.634798 3.032141 5.116574 3.634861 6.219128 6.442094 6.270561 7.105128 3.273555 2.556030 3.892553 4.093201 3.245870 4.015951 3.720386 2.246864 2.362310 2.574056 1.217287 3.720292 0.000000 4.180398 4.385101 4.328618 5.662199 5.977755 7.111007 6.130438 7.688838 7.198594 7.918583 8.676073 7.073015 6.830219 7.649307 7.802513 5.508647 6.423153 4.877290 5.117119 2.368155 2.538383 3.643728 1.207829 4.622336 0.000000 3.603585 3.277540 4.295651 4.952503 4.855850 6.261044 5.916419 7.091845 6.687741 7.584089 7.929051 6.027794 5.996596 6.339077 6.891662 5.767498 6.830229 5.416294 5.313730 2.359918 3.293005 3.019074 1.335156 4.224587 2.237346 0.000000 4.091473 4.106520 5.106578 4.376525 3.531559 5.759739 5.097753 6.950553 6.974297 7.323802 7.742303 4.184896 3.879717 4.358000 5.220758 5.007775 5.963626 5.193307 4.202623 2.363346 3.269693 1.330669 2.914935 2.235430 4.030274 2.736268 0.000000 5.081376 5.058840 6.174481 4.915828 3.679976 6.117075 5.584810 7.439082 7.639926 7.818381 8.118290 3.900927 3.540101 3.783499 4.994152 5.645371 6.494567 6.062019 4.780355 3.664508 4.455183 2.336845 4.327412 2.632708 5.426054 4.048234 1.413903 0.000000 5.741941 5.513094 6.868928 5.727477 4.466266 6.836185 6.554271 8.166915 8.315642 8.643870 8.785149 4.742794 4.509234 4.441167 5.840521 6.673701 7.555933 7.029013 5.837009 4.377845 5.262529 3.221893 4.736160 3.695683 5.811982 4.191679 2.015501 1.095738 0.000000 4.836157 4.814685 5.976067 4.330176 2.903744 5.350522 5.054186 6.727380 7.040366 7.132960 7.322152 2.961906 2.769540 2.711263 4.057051 5.358432 6.177314 5.896480 4.603403 4.022617 4.790670 2.689526 4.857282 2.725640 6.016426 4.556885 2.072977 1.099616 1.795503 0.000000 5.771878 5.919147 6.783845 5.486438 4.281209 6.741789 5.874881 8.049933 8.316161 8.304958 8.764691 4.235770 3.609863 4.187063 5.277556 5.752355 6.478737 6.250835 4.771610 4.028918 4.614359 2.620962 4.815614 2.558255 5.804159 4.768040 2.082191 1.099419 1.801458 1.788549 0.000000 4.660256 4.148548 5.189940 6.182425 6.157204 7.377889 7.207400 8.102227 7.567928 8.656433 8.893577 7.369702 7.387826 7.617753 8.225573 7.055998 8.111284 6.591782 6.659430 3.662922 4.463767 4.401652 2.333378 5.613076 2.630911 1.414429 3.992998 5.205209 5.128575 5.774844 5.930723 0.000000 5.054347 4.318124 5.716986 6.460901 6.277355 7.516453 7.650718 8.302394 7.793290 8.966381 8.993991 7.477258 7.598377 7.577466 8.360375 7.672415 8.753794 7.295284 7.275147 4.375393 5.293341 4.869307 3.224075 6.075749 3.698432 2.016860 4.208538 5.229833 4.962785 5.736800 6.067298 1.095863 0.000000 5.531358 5.147546 6.012731 7.008169 6.921081 8.297978 7.902655 9.046672 8.534942 9.536366 9.877875 8.046351 7.937951 8.297189 8.944710 7.592716 8.607964 7.124383 7.098129 4.038540 4.721590 4.740281 2.645167 5.932565 2.636256 2.080571 4.315626 5.491322 5.360427 6.222608 6.070020 1.099974 1.800352 0.000000 4.576081 4.074664 4.875138 6.287668 6.525238 7.402681 7.291760 7.946482 7.285230 8.490973 8.742045 7.825446 7.905225 8.161546 8.586335 7.135998 8.172719 6.528992 6.890672 4.014639 4.669618 5.007061 2.650923 6.178971 2.634599 2.079148 4.812386 6.092489 6.108199 6.570519 6.825038 1.099974 1.800077 1.783633 0.000000 1.402909 2.098788 2.116083 2.518897 3.006094 4.014939 3.209327 4.758762 4.507188 5.031642 5.737385 4.207404 4.211799 4.910927 4.798447 3.104987 4.192325 2.789949 2.920787 1.450578 1.958402 2.257556 2.286537 2.895598 3.147710 2.772803 3.044744 4.201306 4.923630 4.205504 4.766613 4.026080 4.589158 4.709976 4.145799 0.000000 C8H19BO7P(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 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:-.4435,-1.6489,-.3538;-.0328,-1.7706,-1.4847;-.6967,-2.6386,.3026;-1.8736,-.4406,-.2852;-1.4713,.9788,-.8837;-3.219,-.7593,-1.1095;-2.5004,-.2073,1.1771;-3.9701,-1.9357,-.8498;-3.3433,-2.8364,-.9465;-4.4093,-1.9017,.1586;-4.7723,-1.9746,-1.5962;-2.1855,2.1758,-.5901;-1.717,2.6607,.2777;-2.1031,2.8257,-1.4701;-3.2471,1.9724,-.3901;-1.7286,-.2304,2.3787;-2.4356,-.0809,3.2034;-1.2311,-1.2049,2.4989;-.9789,.5736,2.3698;1.6281,-.2141,.9749;1.4158,-.4358,2.0231;1.3171,1.1847,.6346;2.8005,-.9795,.4886;.5001,1.8429,1.2519;3.4394,-1.7241,1.1931;3.0349,-.8293,-.8172;1.9641,1.6584,-.4273;1.626,2.9657,-.8464;2.317,3.2135,-1.6598;.5909,2.996,-1.2162;1.7305,3.6877,-.0238;4.1091,-1.5816,-1.3471;4.1615,-1.3318,-2.4129;5.0558,-1.3228,-.8504;3.9347,-2.6601,-1.2193;.5195,-.9076,.347; 0.5787518 0.2625896 0.2292543 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= 902 902 902 902 902 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1208.64703462977 -1208.77140403845 -0.124369408682 -1209.15604093660 -0.384636898145 -1209.15744852860 -0.001407591999 -1209.15748428742 -0.000035758827 -1209.15750821875 -0.000023931323 -1209.15750928354 -0.000001064791 -1209.15750953722 -0.000000253681 -1209.15750959263 -0.000000055411 -1209.15750961049 -0.000000017859 -1209.15750961780 -0.000000007309 -1209.15750961940 -0.000000001600 -1209.15750961996 -0.000000000565 -1209.15750962000 -0.000000000035 -1209.15750962 14 0.7579 1.204269388570e+03 -5.926104958588e+03 1.972510714464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571191858 LenY= 1570364668 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. 0.7579 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 B H H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.07595 -0.00504 -0.00458 -0.01239 -0.00100 0.01554 -0.00049 0.00179 -0.00007 -0.00001 -0.00005 -0.00046 0.00006 0.00001 0.00001 0.00118 0.00010 0.00010 -0.00002 0.14164 -0.00755 -0.02171 -0.02129 0.00711 0.00889 -0.00449 0.00109 -0.00082 -0.00001 0.00077 0.00051 -0.00028 0.00001 0.00026 0.00039 -0.00753 108.93957 -22.53445 -20.49374 -22.43593 0.60388 -9.41920 0.29481 2.00682 -0.32518 -0.03106 -0.21148 -0.51341 0.28432 0.03066 0.05417 1.32345 0.42993 0.44902 -0.09967 159.22983 -33.76300 -24.40204 -23.92900 -4.31298 -5.38895 2.72093 -0.66335 -0.92454 -0.03159 3.42176 2.29134 -0.31472 0.05957 1.15931 1.72592 -33.66985 38.87235 -8.04085 -7.31267 -8.00570 0.21548 -3.36101 0.10519 0.71608 -0.11603 -0.01108 -0.07546 -0.18320 0.10145 0.01094 0.01933 0.47224 0.15341 0.16022 -0.03557 56.81716 -12.04748 -8.70726 -8.53846 -1.53898 -1.92291 0.97090 -0.23670 -0.32990 -0.01127 1.22097 0.81761 -0.11230 0.02125 0.41367 0.61585 -12.01424 36.33833 -7.51668 -6.83597 -7.48382 0.20143 -3.14191 0.09834 0.66940 -0.10847 -0.01036 -0.07054 -0.17126 0.09484 0.01023 0.01807 0.44146 0.14341 0.14978 -0.03325 53.11335 -11.26213 -8.13964 -7.98185 -1.43866 -1.79756 0.90760 -0.22127 -0.30839 -0.01054 1.14137 0.76431 -0.10498 0.01987 0.38671 0.57571 -11.23105 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 0.063697 -0.002219 -0.006366 -0.074421 0.002408 0.070079 0.006300 0.003876 0.003537 0.002589 0.001893 0.000389 0.000561 -0.000159 0.000718 0.000802 0.000510 -0.000220 0.000655 0.203774 -0.014430 0.005734 -0.003740 0.063675 -0.066109 0.011405 0.013520 -0.001404 -0.001024 -0.001366 -0.001482 0.001171 0.000588 0.001809 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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)|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) GINC-NODO01 CECILIA 2024-12-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1209.1575096 S2=0.757865 S2-1=0. S2A=0.750043 RMSD=6.037e-09 Dipole=1.0697936,1.2484441,-0.9412054 Quadrupole=-5.4396742,-3.8727425,9.3124167,-3.9126822,-1.3907261,4.1029149 PG=C01 [X(C8H19B1O7P1)] 0 0.0573805294 -1.7958761247 1.6653871929 0 0.8282552679 -1.8308435367 2.5964817434 0 -0.0867856039 -2.7796018039 0.9681841614 0 0.3582456159 -0.2838145028 0.6010285853 0 0.2619690474 1.0596195221 1.4500779141 0 1.7837751661 -0.0965919251 -0.1227458125 0 -0.6132309322 -0.1412814445 -0.6724239838 0 2.2622540006 -1.0610875462 -1.0481450003 0 2.2891961408 -2.0654729581 -0.5965259762 0 1.6311491203 -1.0815877569 -1.9494436078 0 3.2811147104 -0.7633245787 -1.3227320707 0 0.031708694 2.3356658245 0.8604992124 0 -1.0500627649 2.5291429366 0.8526420536 0 0.5389744618 3.078418524 1.488710462 0 0.4388457224 2.3874716737 -0.1592131253 0 -1.9769965127 -0.5658167055 -0.6752761456 0 -2.3580621634 -0.3757047193 -1.6856735479 0 -2.0461834361 -1.6425990438 -0.4575137915 0 -2.5585090593 0.0032450966 0.0640267361 0 -2.4505296756 -1.1967299203 2.8767072627 0 -3.1534743611 -1.5263882248 2.1084950206 0 -2.4081696207 0.2711200915 2.9900713353 0 -2.4039174273 -2.150646326 4.0101725925 0 -2.7060507605 1.0081639872 2.0682142551 0 -3.0899398583 -3.1432674598 4.0642694943 0 -1.4783539258 -1.8518046242 4.9248684383 0 -1.9754679892 0.7286119363 4.1623126154 0 -1.8291730565 2.1297571045 4.2827720169 0 -1.5606043859 2.3196352527 5.3279792384 0 -1.0282798946 2.491552524 3.6218416171 0 -2.7627388143 2.6515478134 4.0279954384 0 -1.3516314757 -2.760211698 6.0015986587 0 -0.5642443823 -2.3590059379 6.649651088 0 -2.2953846971 -2.8452356163 6.5602066568 0 -1.0715542868 -3.7609079325 5.6408963911 0 -1.1980541624 -1.4605548708 2.1941556107