Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 9-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 59 60 250 (5D, 7F) def2SVP 66 66 C1[X(C5H10BF3O4P)] C1[X(C5H10BF3O4P)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 222.83107060000003 0 2 AuxInfo=1/0/N:15,19,8,9,10,13,14,11,12;1,5,6,7,4/E:(1,2)(4,5)(6,7)(8,9);(2,3,4)/CRV:3.3,4.3,5.3,6.1,7.1;1.4,5.4/rA:24nB4HHP4FFFC3C3C3OOO1O1CHHHCHHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s9;s10;s9;s10;s11;s15;s15;s15;s12;s19;s19;s19;s8;s1;/rC:-1.462,-.5282,1.879;-1.7976,.5254,2.3504;-.8195,-1.4004,2.3893;-1.9612,-.7062,.1453;-2.4518,-2.0945,-.3968;-3.2064,.2057,-.1898;-1.087,-.2719,-1.1066;1.3997,.4211,.8737;1.8077,-.7105,-.0395;1.4217,1.7381,.124;2.8137,-1.4204,.4508;.2564,2.3775,.2139;1.2696,-.9644,-1.0897;2.3798,2.1595,-.4635;3.2562,-2.5204,-.3353;4.0736,-2.985,.2258;2.4394,-3.2391,-.4902;3.6127,-2.1736,-1.3152;.1686,3.6212,-.4679;.3391,3.4794,-1.5437;-.8448,3.9954,-.2874;.9131,4.3307,-.08;2.0979,.4885,1.7181;-.1765,.0993,1.4629; /usr/local/CompChem/Gaussian/g16/g16 Output=PF3_BH2_2COOMe_TS_2.log chk=PF3_BH2_2COOMe_TS_2.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 11 1 1 31 19 19 19 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 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 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 1 4 4 4 8 8 8 8 9 9 10 10 11 12 15 15 15 19 19 19 2 3 4 24 5 6 7 9 10 23 24 11 13 12 14 15 19 16 17 18 20 21 22 1.202 1.1975 1.8129 1.4898 1.5691 1.5794 1.5875 1.5103 1.5156 1.0977 1.7132 1.3254 1.207 1.3323 1.2003 1.4226 1.4211 1.0949 1.099 1.0988 1.0985 1.0953 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 9 9 9 10 10 23 8 8 11 8 8 12 9 10 11 11 11 16 16 17 12 12 12 20 20 21 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 10 10 10 11 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 24 4 24 24 5 6 7 6 7 7 10 23 24 23 24 24 11 13 13 12 14 14 15 19 16 17 18 17 18 18 20 21 22 21 22 22 128.3973 112.5976 88.9287 118.9273 87.8675 90.6798 120.2249 111.3049 125.1464 101.0151 98.1484 96.2491 110.3661 109.8338 108.4044 108.5391 110.2878 109.4 112.5 124.2828 123.2048 111.7723 123.9746 124.246 116.4744 116.209 106.0877 110.6314 110.4699 110.4591 110.4048 108.7785 110.3253 106.0829 110.7208 110.4351 108.8925 110.3698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 1 1 24 24 8 8 7 7 -1 -2 175.8181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 193.6792 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 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 4 4 4 10 10 23 23 24 24 9 9 23 23 24 24 8 13 8 14 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 15 15 15 19 19 19 5 6 7 5 6 7 5 6 7 9 10 23 9 10 23 9 10 23 11 13 11 13 11 13 12 14 12 14 12 14 15 15 19 19 16 17 18 20 21 22 -142.1999 -24.5186 90.1547 40.7384 158.4196 -86.907 128.6775 -113.6412 1.0322 -166.7458 -46.975 76.5028 65.2667 -174.9624 -51.4847 -54.1641 65.6068 -170.9155 125.6059 -55.6408 5.9733 -175.2734 -113.5092 65.2441 125.6679 -55.264 -113.9199 65.1482 5.9138 -175.0181 179.2475 0.4787 -179.4176 1.5174 -179.4869 -59.6655 60.845 60.2644 179.8874 -60.3523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 264 A 250 A 432 264 1125.2475588416 24 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 75 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06286 0.00070 0.00102 0.00237 0.00309 0.00523 0.00912 0.01627 0.01722 0.02262 0.02419 0.02567 0.02686 0.03705 0.03822 0.04403 0.04678 0.05004 0.05309 0.05893 0.07250 0.08156 0.08175 0.08246 0.08404 0.08406 0.10696 0.11691 0.13315 0.13391 0.14689 0.16502 0.18912 0.18947 0.19004 0.19065 0.19098 0.19763 0.20651 0.22833 0.23751 0.24840 0.25209 0.25365 0.26322 0.26961 0.27178 0.34719 0.34727 0.34800 0.34860 0.35279 0.35557 0.35658 0.35807 0.37079 0.38143 0.39076 0.39909 0.40404 0.43603 0.50263 0.51970 0.83736 0.92916 0.95351 1.148653395e-11 -1.19235487e-08 Linear search 1 2 0.00021824 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.28529 2.28563 3.48562 2.60802 2.97866 2.96468 2.95103 2.80093 2.80219 2.06451 2.72492 2.53200 2.27689 2.53463 2.27417 2.67796 2.68125 2.07027 2.07839 2.07806 2.07621 2.06984 2.07718 2.09824 1.86768 1.92696 1.86966 1.88281 1.79359 2.03286 2.05519 2.08062 1.72344 1.72768 1.78166 2.08585 2.00909 1.72826 1.98484 1.77693 1.81202 1.92305 2.20274 2.15642 1.95131 2.17783 2.15312 2.02592 2.03464 1.85461 1.93489 1.93575 1.92333 1.92314 1.89235 1.92841 1.85138 1.93519 1.92227 1.89993 1.92659 3.12806 3.30281 -1.15477 0.88728 3.05874 1.11707 -3.12406 -0.95260 3.09847 -1.14266 1.02879 2.70181 -1.44440 0.64978 0.39783 2.53481 -1.65419 -1.55558 0.58140 2.67558 2.81751 -0.37047 0.35868 -2.82931 -1.56069 1.53451 1.00439 -2.18221 -2.81108 0.28550 -0.87365 2.22292 3.08500 -0.01167 -3.09249 0.09337 -3.12892 -1.03908 1.06418 1.03049 3.11358 -1.07762 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00009 0.00004 -0.00007 -0.00006 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00006 0.00001 -0.00002 -0.00005 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00014 -0.00009 -0.00005 -0.00006 -0.00009 -0.00005 -0.00006 -0.00018 -0.00014 -0.00015 0.00013 0.00018 0.00012 0.00016 0.00022 0.00016 0.00023 0.00029 0.00022 0.00024 0.00028 0.00022 0.00026 0.00025 0.00029 -0.00007 -0.00010 -0.00007 -0.00009 -0.00014 -0.00016 0.00005 0.00001 -0.00004 -0.00001 -0.00022 -0.00023 -0.00022 0.00037 0.00035 0.00036 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00009 0.00004 -0.00007 -0.00006 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00006 0.00001 -0.00002 -0.00005 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00014 -0.00009 -0.00005 -0.00006 -0.00009 -0.00005 -0.00006 -0.00018 -0.00014 -0.00015 0.00013 0.00018 0.00012 0.00016 0.00022 0.00016 0.00023 0.00029 0.00022 0.00024 0.00028 0.00022 0.00026 0.00025 0.00029 -0.00007 -0.00010 -0.00007 -0.00009 -0.00014 -0.00016 0.00005 0.00001 -0.00004 -0.00001 -0.00022 -0.00023 -0.00022 0.00037 0.00035 0.00036 2.28529 2.28564 3.48561 2.60800 2.97866 2.96468 2.95103 2.80093 2.80219 2.06451 2.72493 2.53201 2.27689 2.53463 2.27417 2.67796 2.68125 2.07027 2.07839 2.07806 2.07621 2.06984 2.07717 2.09823 1.86777 1.92701 1.86959 1.88275 1.79360 2.03286 2.05523 2.08058 1.72345 1.72769 1.78165 2.08587 2.00908 1.72832 1.98485 1.77691 1.81197 1.92304 2.20276 2.15642 1.95130 2.17784 2.15312 2.02592 2.03464 1.85461 1.93489 1.93576 1.92332 1.92314 1.89235 1.92841 1.85138 1.93520 1.92226 1.89993 1.92659 3.12814 3.30268 -1.15486 0.88724 3.05868 1.11698 -3.12410 -0.95266 3.09829 -1.14280 1.02864 2.70193 -1.44421 0.64990 0.39800 2.53503 -1.65403 -1.55535 0.58169 2.67580 2.81775 -0.37020 0.35890 -2.82905 -1.56043 1.53481 1.00432 -2.18231 -2.81115 0.28540 -0.87379 2.22276 3.08505 -0.01166 -3.09253 0.09336 -3.12914 -1.03931 1.06395 1.03086 3.11394 -1.07726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.000813 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.956045e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 4 4 8 8 8 8 9 9 10 10 11 12 15 15 15 19 19 19 2 3 4 24 5 6 7 9 10 23 24 11 13 12 14 15 19 16 17 18 20 21 22 1.2093 1.2095 1.8445 1.3801 1.5762 1.5688 1.5616 1.4822 1.4829 1.0925 1.442 1.3399 1.2049 1.3413 1.2034 1.4171 1.4189 1.0955 1.0998 1.0997 1.0987 1.0953 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 9 9 9 10 10 23 8 8 11 8 8 12 9 10 11 11 11 16 16 17 12 12 12 20 20 21 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 10 10 10 11 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 24 4 24 24 5 6 7 6 7 7 10 23 24 23 24 24 11 13 13 12 14 14 15 19 16 17 18 17 18 18 20 21 22 21 22 22 120.2202 107.0105 110.4068 107.1236 107.8773 102.7649 116.4744 117.7535 119.2109 98.7458 98.9889 102.0815 119.5103 115.1125 99.0219 113.7229 101.8105 103.8211 110.1825 126.2077 123.5538 111.8018 124.7805 123.3647 116.0764 116.5762 106.2611 110.861 110.9104 110.1985 110.1875 108.4238 110.4899 106.0761 110.8785 110.138 108.8577 110.3853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 1 24 8 7 -1 179.2245 -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 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 4 4 4 10 10 23 23 24 24 9 9 23 23 24 24 8 13 8 14 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 15 15 15 19 19 5 6 7 5 6 7 5 6 7 9 10 23 9 10 23 9 10 23 11 13 11 13 11 13 12 14 12 14 12 14 15 15 19 19 16 17 18 20 21 -66.1637 50.8374 175.2528 64.0036 -178.9953 -54.58 177.529 -65.4698 58.9455 154.8021 -82.758 37.2297 22.7942 145.2341 -94.7782 -89.1282 33.3117 153.2994 161.4317 -21.2265 20.5508 -162.1074 -89.4207 87.9211 57.5475 -125.0317 -161.0632 16.3577 -50.0567 127.3642 176.7576 -0.6687 -177.1867 5.3497 -179.2739 -59.5351 60.973 59.0427 178.3952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0141856302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.83107060000003 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AuxInfo=1/0/N:15,19,8,9,10,1,5,6,7,13,14,11,12,4,24/E:(1,2)(4,5)(7,8,9)(10,11)(12,13)/CRV:4.3,5.3,6.4,10.1,11.1,14.4,15.2/rA:24nB4HHP4FFFCC3C3OOO1O1CHHHCHHHHH2/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s9;s10;s9;s10;s11;s15;s15;s15;s12;s19;s19;s19;s8;s1s8;/rC:-.5463,-1.3353,1.3974;-1.0423,-1.2487,2.4969;-.021,-2.3666,1.0461;-1.8752,-.9589,.1748;-3.0662,-1.988,.0923;-2.7084,.3541,.3825;-1.5148,-.8806,-1.3427;1.4244,.6105,.8977;2.1467,-.1914,-.1183;.6765,1.8198,.4771;3.062,-.9709,.4732;-.2518,1.5347,-.4482;1.93,-.2005,-1.3035;.8371,2.9206,.9361;3.7793,-1.8465,-.3795;4.4646,-2.4086,.2644;3.096,-2.5343,-.8988;4.3451,-1.2824,-1.135;-.987,2.6309,-.9686;-.3109,3.3608,-1.4348;-1.6654,2.212,-1.7196;-1.5578,3.1323,-.1742;1.9427,.7243,1.8527;.3548,-.31,1.1937; 0.7259409 0.4293540 0.3222536 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= 264 263 263 263 264 MxSgAt= 24 MxSgA2= 24. 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= 264 264 264 264 264 MxSgAt= 24 MxSgA2= 24. 1 0.7681 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7244 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= 72 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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 3.02D-14 1.33D-09 XBig12= 3.00D-01 7.93D-02. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.02D-14 1.33D-09 XBig12= 4.30D-02 3.89D-02. 69 vectors produced by pass 2 Test12= 3.02D-14 1.33D-09 XBig12= 1.14D-03 5.57D-03. 69 vectors produced by pass 3 Test12= 3.02D-14 1.33D-09 XBig12= 1.97D-05 5.61D-04. 69 vectors produced by pass 4 Test12= 3.02D-14 1.33D-09 XBig12= 2.43D-07 6.42D-05. 69 vectors produced by pass 5 Test12= 3.02D-14 1.33D-09 XBig12= 2.98D-09 6.53D-06. 69 vectors produced by pass 6 Test12= 3.02D-14 1.33D-09 XBig12= 3.08D-11 9.14D-07. 50 vectors produced by pass 7 Test12= 3.02D-14 1.33D-09 XBig12= 3.11D-13 7.31D-08. 14 vectors produced by pass 8 Test12= 3.02D-14 1.33D-09 XBig12= 2.54D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 547 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 137.301 3.096 101.738 -3.569 -0.643 109.022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H P F F F C C C O O O O C H H H C H H H H H 11 1 1 31 19 19 19 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 0.03453 -0.00764 -0.00730 -0.03991 0.01760 0.01243 0.02314 0.33464 -0.02003 -0.02828 0.01729 -0.00622 0.01339 0.02711 0.00050 0.00003 0.00053 0.00039 0.00180 0.00002 0.00011 -0.00001 -0.00541 -0.03032 49.52547 -34.13613 -32.61486 -72.27478 74.03295 52.29223 97.37314 376.20377 -22.51374 -31.78917 -10.48122 3.76764 -8.11825 -16.43224 0.56501 0.11573 2.35469 1.72640 2.02512 0.09138 0.50359 -0.06079 -24.19767 -135.52560 17.67192 -12.18062 -11.63779 -25.78944 26.41680 18.65917 34.74516 134.23886 -8.03346 -11.34317 -3.73996 1.34439 -2.89679 -5.86343 0.20161 0.04130 0.84021 0.61602 0.72261 0.03261 0.17969 -0.02169 -8.63433 -48.35891 16.51992 -11.38659 -10.87915 -24.10827 24.69473 17.44281 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-0.0017 -0.0011 0.0027 -0.884 -0.566 1.45 -0.315 -0.202 0.517 -0.295 -0.189 0.484 22 H 1 -0.1167 0.9899 0.0802 0.7546 0.1409 -0.6409 0.6458 0.0143 0.7634 -0.0419 -0.0084 0.0503 -22.379 -4.482 26.861 -7.985 -1.599 9.585 -7.465 -1.495 8.96 23 H 1 -2.86683905e-01 -1.25815469e-01 2.55211790e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 5 1 1 15 9 9 9 6 6 6 8 8 8 8 6 1 1 1 6 1 1 1 1 1 0.047137469 0.018032494 -0.003580967 -0.011926592 -0.004400768 0.003185396 -0.011086917 -0.009020424 0.004253237 -0.010067017 0.015544592 -0.025138830 0.003022904 -0.002078096 0.002849272 0.001289331 -0.002866496 0.002555713 -0.013368308 -0.003775711 0.017549605 0.007511397 -0.002177135 -0.008706487 -0.014019990 0.005422200 0.001216609 -0.014218269 -0.005926634 0.005897188 0.006183001 -0.005026777 0.005888973 -0.000514017 0.002202666 -0.001556825 0.008612868 -0.001465991 0.000936258 0.000914924 -0.001330322 0.000151458 -0.000880310 0.002571498 0.001196486 0.000133244 -0.000132230 0.000063871 -0.000088000 -0.000245166 -0.000284765 -0.000039794 -0.000253181 -0.000301410 -0.000159389 -0.000631610 0.000865549 0.000025071 0.000548598 -0.000570664 0.000016099 0.000314457 -0.000232047 -0.000010803 0.000246615 -0.000230019 -0.007410296 -0.001711932 0.006347390 0.008943394 -0.003840648 -0.012354992 0.047137469 0.008855881 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7647 0.7620 0.7594 0.7596 0.7592 0.7586 0.7597 0.7591 0.7597 0.7598 0.7591 0.7597 0.7590 0.7591 0.7590 0.7585 0.7587 0.7585 0.7586 0.7585 0.7581 0.7585 0.7579 0.7594 0.7586 0.7592 0.7589 0.7588 0.7587 0.7586 0.7583 0.7588 0.7586 0.7586 0.7589 0.7586 0.7587 0.7584 0.7586 0.7585 0.7585 0.7585 0.7585 0.7585 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7586 0.7587 0.7589 0.7587 0.7586 0.7586 0.7586 0.7586 0.7586 open 1 1 1 -1162.22052832168 -1162.22052970183 -0.000001380152 -1162.22052979091 -0.000000089082 -1162.22052979361 -0.000000002696 -1162.22052979547 -0.000000001863 -1162.22052979556 -0.000000000089 -1162.22052979560 -0.000000000037 -1162.22052979559 0.000000000009 -1162.22052980 8 0.7586 1.155006906927e+03 -5.022980972596e+03 1.565750067480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572718028 LenY= 1572647891 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. 0.7586 (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 B H H P F F F C C C O O O O C H H H C H H H H H 11 1 1 31 19 19 19 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 0.14902 -0.00505 -0.00536 -0.00038 0.05179 0.00134 0.00141 0.21650 -0.03282 -0.03232 -0.00143 -0.00927 0.02187 0.03091 -0.00113 0.00001 0.00058 0.00050 -0.00005 -0.00006 0.00013 0.00021 -0.00745 -0.01845 213.75051 -22.59205 -23.97332 -0.67968 217.91121 5.63393 5.94258 243.39014 -36.89638 -36.33582 0.86767 5.61886 -13.25572 -18.73512 -1.27443 0.03663 2.58036 2.22942 -0.05586 -0.25263 0.58801 0.93657 -33.31403 -82.48318 76.27150 -8.06141 -8.55428 -0.24253 77.75614 2.01033 2.12046 86.84765 -13.16555 -12.96552 0.30961 2.00495 -4.72997 -6.68516 -0.45475 0.01307 0.92074 0.79551 -0.01993 -0.09014 0.20982 0.33419 -11.88727 -29.43205 71.29949 -7.53590 -7.99664 -0.22672 72.68735 1.87928 1.98223 81.18621 -12.30731 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-0.1886 0.9699 0.1543 -0.0197 -0.0023 0.0219 -10.49 -1.214 11.705 -3.743 -0.433 4.177 -3.499 -0.405 3.904 3 H 1 0.8561 0.0966 0.5078 -0.4747 0.5355 0.6985 0.2044 0.839 -0.5043 -0.1042 -0.0703 0.1746 -22.537 -15.201 37.737 -8.042 -5.424 13.466 -7.517 -5.07 12.588 4 P 31 -0.4975 0.535 0.6828 0.1678 0.8317 -0.5293 0.851 0.1487 0.5036 -0.0844 -0.0811 0.1655 -42.4 -40.728 83.128 -15.13 -14.533 29.662 -14.143 -13.585 27.729 5 F 19 -0.4935 0.8335 -0.2487 0.1196 0.3483 0.9297 0.8615 0.429 -0.2715 -0.023 -0.0131 0.0361 -11.541 -6.569 18.11 -4.118 -2.344 6.462 -3.85 -2.191 6.041 6 F 19 0.0063 -0.3819 0.9242 0.8558 -0.476 -0.2025 0.5173 0.7922 0.3238 -0.022 -0.0113 0.0333 -11.056 -5.651 16.707 -3.945 -2.016 5.961 -3.688 -1.885 5.573 7 F 19 0.6847 -0.6515 0.3268 -0.0627 0.394 0.917 0.7261 0.6483 -0.229 -0.3087 -0.306 0.6147 -41.43 -41.062 82.492 -14.783 -14.652 29.435 -13.82 -13.697 27.516 8 C 13 0.4387 0.8435 -0.3099 0.8351 -0.2552 0.4873 -0.3319 0.4726 0.8164 -0.0083 -0.004 0.0122 -1.108 -0.533 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0.5767 0.7983 -0.1736 0.7949 -0.5974 -0.1062 -0.0014 -0.0012 0.0026 -0.742 -0.629 1.37 -0.265 -0.224 0.489 -0.247 -0.21 0.457 16 H 1 0.172 -0.3634 0.9156 0.8007 0.593 0.085 -0.5739 0.7185 0.393 -0.0017 -0.0015 0.0032 -0.91 -0.785 1.695 -0.325 -0.28 0.605 -0.304 -0.262 0.566 17 H 1 0.5074 0.8324 0.2227 0.2626 -0.3955 0.8801 0.8208 -0.388 -0.4193 -0.0016 -0.0014 0.003 -0.871 -0.749 1.62 -0.311 -0.267 0.578 -0.29 -0.25 0.54 18 H 1 -0.4013 0.5963 0.6953 0.7681 0.6326 -0.0991 0.4989 -0.4943 0.7119 -0.0016 -0.0011 0.0027 -0.209 -0.149 0.359 -0.075 -0.053 0.128 -0.07 -0.05 0.12 19 C 13 0.8199 -0.0907 -0.5653 0.4336 0.7431 0.5097 -0.3739 0.6631 -0.6485 -0.0017 -0.0012 0.0029 -0.885 -0.642 1.527 -0.316 -0.229 0.545 -0.295 -0.214 0.509 20 H 1 -0.4532 0.4614 0.7627 0.7149 0.6992 0.0018 0.5324 -0.5461 0.6467 -0.0015 -9.0E-4 0.0025 -0.807 -0.506 1.313 -0.288 -0.181 0.468 -0.269 -0.169 0.438 21 H 1 -0.3672 0.0744 0.9272 0.6512 0.7323 0.1992 -0.6642 0.6769 -0.3174 -0.0019 -9.0E-4 0.0029 -1.021 -0.503 1.524 -0.364 -0.18 0.544 -0.341 -0.168 0.509 22 H 1 -0.5959 0.7708 0.2253 0.6106 0.6171 -0.4964 0.5216 0.1582 0.8384 -0.039 -0.0055 0.0445 -20.799 -2.946 23.744 -7.422 -1.051 8.473 -6.938 -0.983 7.92 23 H 1 PT26294.300S Wed Jul 9 12:11:01 2025 -77.45249 -24.89500 -24.89226 -24.88799 -19.31235 -19.30474 -19.25003 -19.24465 -10.43476 -10.43150 -10.35952 -10.35593 -10.33873 -6.88861 -6.85667 -5.04251 -5.04226 -5.03561 -1.40736 -1.35489 -1.34824 -1.21344 -1.20574 -1.11737 -1.11173 -0.89989 -0.83728 -0.82248 -0.79452 -0.70642 -0.69362 -0.69165 -0.68305 -0.65648 -0.62693 -0.62176 -0.61581 -0.61484 -0.59301 -0.58970 -0.58110 -0.57770 -0.57013 -0.56427 -0.55983 -0.55250 -0.52156 -0.51369 -0.50286 -0.48072 -0.46736 -0.45524 -0.45234 -0.44828 -0.44386 -0.40026 -0.39413 -0.37390 -0.36488 -0.28085 0.06298 0.06458 0.07563 0.11396 0.12577 0.15339 0.15966 0.17888 0.18758 0.19714 0.20693 0.21095 0.21592 0.21955 0.21996 0.23012 0.23424 0.26760 0.29336 0.31280 0.33710 0.34931 0.35328 0.38519 0.39858 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2.74386 2.77036 2.78085 2.82282 2.88582 2.88987 2.92164 2.95779 2.98406 2.99456 3.02154 3.03511 3.06145 3.06730 3.07010 3.07154 3.07511 3.07514 3.07996 3.08391 3.09229 3.09312 3.11907 3.14654 3.27228 3.28259 3.28642 3.29930 3.30853 3.31941 3.32247 3.44242 3.51734 3.53560 3.67194 3.68029 3.70013 3.73051 3.75934 3.77694 -77.45231 -24.89491 -24.89219 -24.88711 -19.31246 -19.30445 -19.24827 -19.24315 -10.43531 -10.43204 -10.35952 -10.35595 -10.33102 -6.88846 -6.85229 -5.04241 -5.04162 -5.03552 -1.40656 -1.35472 -1.34658 -1.21251 -1.20478 -1.11465 -1.10928 -0.88687 -0.83668 -0.81864 -0.78862 -0.69914 -0.69320 -0.68926 -0.68084 -0.65536 -0.62471 -0.61516 -0.61436 -0.60994 -0.58845 -0.58624 -0.58024 -0.57587 -0.56853 -0.56253 -0.55877 -0.54834 -0.51190 -0.50936 -0.49825 -0.47642 -0.45851 -0.45063 -0.44658 -0.44453 -0.43555 -0.39656 -0.38827 -0.36736 -0.36188 -0.05154 0.06575 0.07882 0.08359 0.12040 0.14213 0.15529 0.16045 0.18213 0.18872 0.19965 0.20759 0.21151 0.21827 0.22023 0.22206 0.23359 0.23949 0.27281 0.29755 0.31593 0.33963 0.35086 0.35555 0.38763 0.40579 0.42188 0.43011 0.46705 0.48936 0.52084 0.53061 0.53674 0.53884 0.55383 0.56351 0.57260 0.58176 0.59114 0.61450 0.62905 0.66023 0.66424 0.69051 0.70465 0.70863 0.71900 0.72347 0.72949 0.73108 0.73659 0.74364 0.75586 0.75720 0.76267 0.76825 0.77159 0.80171 0.81020 0.81354 0.84504 0.85728 0.88486 0.89240 0.93497 0.96477 0.98456 0.99438 1.03334 1.04189 1.07423 1.10453 1.11523 1.14376 1.15222 1.16187 1.20706 1.20791 1.22233 1.22743 1.23860 1.24444 1.26632 1.27554 1.29221 1.32411 1.34520 1.37660 1.38354 1.39338 1.42251 1.43256 1.43888 1.44770 1.45295 1.48160 1.48635 1.53315 1.54919 1.58927 1.59165 1.59416 1.61530 1.63385 1.66430 1.67395 1.68029 1.73086 1.74820 1.78116 1.78923 1.81246 1.81416 1.84360 1.84954 1.85642 1.88344 1.89951 1.90901 1.92205 1.93683 1.95679 1.96834 1.98081 1.98392 2.00409 2.00934 2.03247 2.04382 2.06433 2.09071 2.15414 2.16573 2.17445 2.23774 2.26013 2.27911 2.37034 2.39593 2.39914 2.40694 2.45191 2.46200 2.50572 2.52621 2.60779 2.63233 2.64536 2.72472 2.72684 2.74235 2.74418 2.77591 2.78493 2.83174 2.88652 2.89039 2.93103 2.95957 2.98633 2.99686 3.02203 3.04259 3.06266 3.06824 3.07055 3.07211 3.07556 3.07600 3.08053 3.08448 3.09319 3.09390 3.11984 3.14882 3.27385 3.28399 3.28749 3.30072 3.30900 3.32277 3.32616 3.44304 3.51822 3.53669 3.67275 3.68102 3.70111 3.73198 3.76098 3.77839 2-A. -4.99186906e-01 -6.59111048e-01 -2.33546276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2688 -1.6753 -0.5936 2.1838 -78.1263 -89.1285 -91.3329 -8.4835 0.8438 -3.5510 8.0696 -2.9326 -5.1370 -8.4835 0.8438 -3.5510 4.5789 -22.8461 -16.8464 -12.6212 -17.1332 -12.1555 -18.6609 4.5503 -33.9600 2.8423 -2098.0306 -1417.8739 -468.0437 -71.3466 -17.4650 -61.7583 -30.6013 23.8887 23.4919 -561.9380 -450.6740 -312.4711 12.9238 -8.8984 5.4519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1162.2205298 0.758612 0. 0.750053 8.069E-9 5.225E-6 1.7881184,1.7369403,-3.5250587,-7.5812161,0.1050901,-2.8295626 C01 [X(C5H10B1F3O4P1)] -0.6744125 -0.4963333 -0.1923014 -0.000013256 0.000021727 0.000004446 -0.000000265 -0.000004806 0.000000831 0.000005329 -0.000000321 -0.000001876 0.000000775 -0.000008033 -0.000007798 0.000001586 -0.000003945 -0.000000938 -0.000003665 -0.000000424 -0.000001032 -0.000007996 0.000001330 0.000006533 -0.000009025 0.000003292 0.000009821 0.000007928 0.000011821 -0.000012790 0.000001770 0.000002884 0.000005153 -0.000003644 -0.000002531 0.000000283 0.000002688 0.000000182 -0.000002219 0.000004771 -0.000006954 0.000003363 0.000000628 0.000000324 -0.000000809 0.000003055 0.000001490 -0.000000773 0.000002666 0.000001440 -0.000001077 0.000000416 -0.000001142 0.000001508 -0.000001569 0.000001208 -0.000001920 -0.000000530 0.000000215 0.000000771 -0.000000709 -0.000000007 0.000000009 -0.000000612 0.000000223 0.000000755 -0.000000350 -0.000000052 0.000000726 0.000003801 -0.000011173 -0.000002302 0.000006206 -0.000006751 -0.000000661 222.83107060000003 AuxInfo=1/0/N:15,19,8,9,10,1,5,6,7,13,14,11,12,4,24/E:(1,2)(4,5)(7,8,9)(10,11)(12,13)/CRV:4.3,5.3,6.4,10.1,11.1,14.4,15.2/rA:24nB4HHP4FFFCC3C3OOO1O1CHHHCHHHHH2/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s9;s10;s9;s10;s11;s15;s15;s15;s12;s19;s19;s19;s8;s1s8;/rC:-.7869,-.7407,1.5746;-1.2111,-.4554,2.6705;-.5922,-1.8974,1.2794;-1.9765,-.0583,.3411;-3.4168,-.6984,.3251;-2.3871,1.4496,.4788;-1.6435,-.1687,-1.1807;1.6525,.5169,.9519;2.0871,-.5132,-.0212;1.2789,1.8678,.4677;2.7495,-1.4933,.608;.2871,1.8172,-.4338;1.8501,-.5212,-1.2025;1.763,2.8965,.8621;3.1616,-2.5837,-.1979;3.6685,-3.2863,.4726;2.2963,-3.0688,-.6727;3.8497,-2.2497,-.9881;-.1094,3.0511,-1.0112;.7388,3.5265,-1.5227;-.8973,2.8091,-1.7327;-.4915,3.7382,-.2431;2.203,.5249,1.8955;.3684,-.0349,1.3069; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 66 C1[X(C5H10BF3O4P)] 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 0 222.83107060000003 AuxInfo=1/0/N:15,19,8,9,10,1,5,6,7,13,14,11,12,4,24/E:(1,2)(4,5)(7,8,9)(10,11)(12,13)/CRV:4.3,5.3,6.4,10.1,11.1,14.4,15.2/rA:24nB4HHP4FFFCC3C3OOO1O1CHHHCHHHHH2/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s9;s10;s9;s10;s11;s15;s15;s15;s12;s19;s19;s19;s8;s1s8;/rC:-.7869,-.7407,1.5746;-1.2111,-.4554,2.6705;-.5922,-1.8974,1.2794;-1.9765,-.0583,.3411;-3.4168,-.6984,.3251;-2.3871,1.4496,.4788;-1.6435,-.1687,-1.1807;1.6525,.5169,.9519;2.0871,-.5132,-.0212;1.2789,1.8678,.4677;2.7495,-1.4933,.608;.2871,1.8172,-.4338;1.8501,-.5212,-1.2025;1.763,2.8965,.8621;3.1616,-2.5837,-.1979;3.6685,-3.2863,.4726;2.2963,-3.0688,-.6727;3.8497,-2.2497,-.9881;-.1094,3.0511,-1.0112;.7388,3.5265,-1.5227;-.8973,2.8091,-1.7327;-.4915,3.7382,-.2431;2.203,.5249,1.8955;.3684,-.0349,1.3069; 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 11 1 1 31 19 19 19 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 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 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 6.7500000 6.7500000 6.7500000 3.6000000 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 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PF3_BH2_2COOMe_TS_2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 4 4 8 8 8 8 9 9 10 10 11 12 15 15 15 19 19 19 2 3 4 24 5 6 7 9 10 23 24 11 13 12 14 15 19 16 17 18 20 21 22 1.2093 1.2095 1.8445 1.3801 1.5762 1.5688 1.5616 1.4822 1.4829 1.0925 1.442 1.3399 1.2049 1.3413 1.2034 1.4171 1.4189 1.0955 1.0998 1.0997 1.0987 1.0953 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 9 9 9 10 10 23 8 8 11 8 8 12 9 10 11 11 11 16 16 17 12 12 12 20 20 21 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 10 10 10 11 12 15 15 15 15 15 15 19 19 19 19 19 19 3 4 24 4 24 24 5 6 7 6 7 7 10 23 24 23 24 24 11 13 13 12 14 14 15 19 16 17 18 17 18 18 20 21 22 21 22 22 120.2202 107.0105 110.4068 107.1236 107.8773 102.7649 116.4744 117.7535 119.2109 98.7458 98.9889 102.0815 119.5103 115.1125 99.0219 113.7229 101.8105 103.8211 110.1825 126.2077 123.5538 111.8018 124.7805 123.3647 116.0764 116.5762 106.2611 110.861 110.9104 110.1985 110.1875 108.4238 110.4899 106.0761 110.8785 110.138 108.8577 110.3853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 1 1 24 24 8 8 7 7 -1 -2 179.2245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.2373 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 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 4 4 4 10 10 23 23 24 24 9 9 23 23 24 24 8 13 8 14 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 12 12 15 15 15 19 19 19 5 6 7 5 6 7 5 6 7 9 10 23 9 10 23 9 10 23 11 13 11 13 11 13 12 14 12 14 12 14 15 15 19 19 16 17 18 20 21 22 -66.1637 50.8374 175.2528 64.0036 -178.9953 -54.58 177.529 -65.4698 58.9455 154.8021 -82.758 37.2297 22.7942 145.2341 -94.7782 -89.1282 33.3117 153.2994 161.4317 -21.2265 20.5508 -162.1074 -89.4207 87.9211 57.5475 -125.0317 -161.0632 16.3577 -50.0567 127.3642 176.7576 -0.6687 -177.1867 5.3497 -179.2739 -59.5351 60.973 59.0427 178.3952 -61.7433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03602 0.00049 0.00084 0.00231 0.00238 0.00344 0.00868 0.01263 0.01435 0.01952 0.02211 0.02488 0.02516 0.02593 0.03155 0.03867 0.04098 0.04646 0.05026 0.05716 0.06878 0.08182 0.08207 0.08374 0.08422 0.08435 0.09191 0.10070 0.12386 0.13345 0.13377 0.14321 0.15944 0.17126 0.18978 0.19006 0.19071 0.19151 0.19937 0.22628 0.23733 0.23894 0.25341 0.25722 0.25854 0.26388 0.28068 0.34517 0.34559 0.34666 0.34836 0.35627 0.35705 0.36529 0.37001 0.38068 0.39469 0.39787 0.40056 0.40493 0.44790 0.48719 0.49615 0.61475 0.92345 0.93607 R11 R4 D25 A5 D21 1 0.78092 -0.50511 -0.10174 0.09669 -0.08857 D20 D26 A3 D28 D22 Angle between quadratic step and forces= 81.30 degrees. 1 2 3 0.00239699 0.00000412 0.00000000 0.00000335 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.28529 2.28563 3.48562 2.60802 2.97866 2.96468 2.95103 2.80093 2.80219 2.06451 2.72492 2.53200 2.27689 2.53463 2.27417 2.67796 2.68125 2.07027 2.07839 2.07806 2.07621 2.06984 2.07718 2.09824 1.86768 1.92696 1.86966 1.88281 1.79359 2.03286 2.05519 2.08062 1.72344 1.72768 1.78166 2.08585 2.00909 1.72826 1.98484 1.77693 1.81202 1.92305 2.20274 2.15642 1.95131 2.17783 2.15312 2.02592 2.03464 1.85461 1.93489 1.93575 1.92333 1.92314 1.89235 1.92841 1.85138 1.93519 1.92227 1.89993 1.92659 3.12806 3.30281 -1.15477 0.88728 3.05874 1.11707 -3.12406 -0.95260 3.09847 -1.14266 1.02879 2.70181 -1.44440 0.64978 0.39783 2.53481 -1.65419 -1.55558 0.58140 2.67558 2.81751 -0.37047 0.35868 -2.82931 -1.56069 1.53451 1.00439 -2.18221 -2.81108 0.28550 -0.87365 2.22292 3.08500 -0.01167 -3.09249 0.09337 -3.12892 -1.03908 1.06418 1.03049 3.11358 -1.07762 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 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2.95096 2.80095 2.80219 2.06450 2.72487 2.53202 2.27689 2.53466 2.27417 2.67796 2.68125 2.07027 2.07841 2.07805 2.07621 2.06984 2.07718 2.09810 1.86766 1.92728 1.86940 1.88249 1.79413 2.03251 2.05530 2.08085 1.72349 1.72768 1.78160 2.08588 2.00894 1.72832 1.98488 1.77680 1.81223 1.92304 2.20279 2.15638 1.95133 2.17784 2.15310 2.02590 2.03463 1.85461 1.93485 1.93578 1.92328 1.92319 1.89235 1.92842 1.85138 1.93519 1.92227 1.89993 1.92657 3.12724 3.30236 -1.15597 0.88595 3.05767 1.11551 -3.12575 -0.95404 3.09667 -1.14459 1.02713 2.70409 -1.44217 0.65207 0.40004 2.53697 -1.65197 -1.55305 0.58388 2.67812 2.81560 -0.37248 0.35688 -2.83120 -1.56271 1.53240 1.00429 -2.18224 -2.81137 0.28528 -0.87376 2.22289 3.08494 -0.01164 -3.09248 0.09331 -3.13104 -1.04128 1.06197 1.03043 3.11353 -1.07769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.007602 0.002397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.851922e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 264 A 250 A 250 432 264 60 59 1140.0191403306 24 24 24 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 -0.0156719365 0.000000 1.209324 0.000000 1.209504 2.097088 0.000000 1.844510 2.483908 2.485729 0.000000 2.911866 3.228771 3.213468 1.576239 0.000000 2.925498 3.132919 3.881313 1.568842 2.387007 0.000000 2.941480 3.885970 3.185202 1.561617 2.385867 2.434230 0.000000 2.814241 3.478333 3.312766 3.724647 5.250425 4.172703 3.985163 0.000000 3.295169 4.257535 3.284204 4.104904 5.517826 4.911220 3.921773 1.482187 0.000000 3.506740 4.055794 4.282093 3.784617 5.353066 3.689784 3.924944 1.482855 2.561443 0.000000 3.742568 4.584491 3.432323 4.946184 6.223694 5.921232 4.924653 2.315707 1.339877 3.671347 0.000000 3.424894 4.128620 4.184032 3.039964 4.541222 2.849365 2.868608 2.339916 2.973346 1.341269 4.255337 0.000000 3.835974 4.937218 3.744164 4.152083 5.486850 4.966372 3.511485 2.399679 1.204877 2.970413 2.243124 2.915903 0.000000 4.498866 4.832297 5.357520 4.794419 6.327926 4.411806 5.017308 2.383913 3.537135 1.203441 4.506450 2.241142 3.993926 0.000000 4.704164 5.646090 4.092010 5.750446 6.863157 6.892941 5.466924 3.634967 2.339395 4.878796 1.417117 5.261758 2.642494 5.754303 0.000000 5.248330 6.054381 4.553380 6.504030 7.544500 7.687525 6.377306 4.331101 3.230330 5.681067 2.019377 6.188796 3.709179 6.481518 1.095540 0.000000 4.469527 5.505401 3.677829 5.324217 6.265270 6.608755 4.918422 3.988895 2.645671 5.167736 2.080360 5.288405 2.640056 6.182675 1.099836 1.800526 0.000000 5.508357 6.497395 4.999553 6.364919 7.545321 7.398157 5.877304 4.030514 2.656500 5.067663 2.080832 5.434954 2.651708 5.853242 1.099665 1.800266 1.784202 0.000000 4.639329 5.202315 5.474256 3.870781 5.175274 3.157977 3.570634 3.657906 4.302156 2.348397 5.607696 1.418855 4.078964 2.653155 6.565922 7.525739 6.584469 6.616100 0.000000 5.489111 6.102491 6.248350 4.867974 6.207531 4.253332 4.409896 4.002031 4.515657 2.646670 5.812111 2.076437 4.209713 2.670791 6.705136 7.679743 6.829810 6.582343 1.098682 0.000000 4.852959 5.490263 5.596111 3.699594 4.783851 2.993063 3.119134 4.354548 4.782522 3.234718 6.106344 2.018305 4.349740 3.717179 6.921808 7.928606 6.772883 6.977004 1.095312 1.798730 0.000000 4.842780 5.156858 5.838539 4.118265 5.344534 3.058146 4.179772 4.049932 4.977245 2.671797 6.212675 2.081591 4.954514 2.648215 7.301640 8.195266 7.368361 7.433446 1.099195 1.787739 1.801857 0.000000 3.262578 3.635581 3.749667 4.497131 5.961907 4.891903 4.973904 1.092491 2.182853 2.167002 2.455476 3.281223 3.288895 2.624183 3.868377 4.324070 4.418059 4.327200 4.492005 4.778894 5.290815 4.707435 0.000000 1.380102 2.128626 2.095812 2.536102 3.966335 3.237591 3.202170 1.441964 2.224058 2.270111 2.878349 2.542989 2.954562 3.276604 4.069735 4.707261 4.103718 4.721367 3.889133 4.563708 4.350757 4.168767 2.006356 0.000000 C5H10BF3O4P(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 0 222.83107060000003 AuxInfo=1/0/N:15,19,8,9,10,1,5,6,7,13,14,11,12,4,24/E:(1,2)(4,5)(7,8,9)(10,11)(12,13)/CRV:4.3,5.3,6.4,10.1,11.1,14.4,15.2/rA:24nB4HHP4FFFCC3C3OOO1O1CHHHCHHHHH2/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s9;s10;s9;s10;s11;s15;s15;s15;s12;s19;s19;s19;s8;s1s8;/rC:-.5463,-1.3353,1.3974;-1.0423,-1.2487,2.4969;-.021,-2.3666,1.0461;-1.8752,-.9589,.1748;-3.0662,-1.988,.0923;-2.7084,.3541,.3825;-1.5148,-.8806,-1.3427;1.4244,.6105,.8977;2.1467,-.1914,-.1183;.6765,1.8198,.4771;3.062,-.9709,.4732;-.2518,1.5347,-.4482;1.93,-.2005,-1.3035;.8371,2.9206,.9361;3.7793,-1.8465,-.3795;4.4646,-2.4086,.2644;3.096,-2.5343,-.8988;4.3451,-1.2824,-1.135;-.987,2.6309,-.9686;-.3109,3.3608,-1.4348;-1.6654,2.212,-1.7196;-1.5578,3.1323,-.1742;1.9427,.7243,1.8527;.3548,-.31,1.1937; 0.7259409 0.4293540 0.3222536 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= 264 264 264 264 264 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -1162.22052979562 -1162.22052980 1 0.7586 1.155006906105e+03 -5.022980973474e+03 1.565750069179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572718028 LenY= 1572647891 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. 0.7586 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7237 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= 72 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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.02D-14 1.33D-09 XBig12= 9.31D+01 3.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.02D-14 1.33D-09 XBig12= 1.24D+01 7.08D-01. 72 vectors produced by pass 2 Test12= 3.02D-14 1.33D-09 XBig12= 3.66D-01 1.70D-01. 72 vectors produced by pass 3 Test12= 3.02D-14 1.33D-09 XBig12= 8.56D-03 2.02D-02. 72 vectors produced by pass 4 Test12= 3.02D-14 1.33D-09 XBig12= 1.18D-04 1.57D-03. 72 vectors produced by pass 5 Test12= 3.02D-14 1.33D-09 XBig12= 1.22D-06 1.11D-04. 72 vectors produced by pass 6 Test12= 3.02D-14 1.33D-09 XBig12= 1.27D-08 1.04D-05. 49 vectors produced by pass 7 Test12= 3.02D-14 1.33D-09 XBig12= 1.22D-10 8.92D-07. 10 vectors produced by pass 8 Test12= 3.02D-14 1.33D-09 XBig12= 9.22D-13 9.14D-08. 3 vectors produced by pass 9 Test12= 3.02D-14 1.33D-09 XBig12= 7.57D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.98D-15 Solved reduced A of dimension 566 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.178 3.195 111.469 1.033 -4.057 90.141 114.076 5.645 115.059 6.023 1.295 108.780 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H P F F F C C C O O O O C H H H C H H H H H 11 1 1 31 19 19 19 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 0.14902 -0.00505 -0.00536 -0.00038 0.05179 0.00134 0.00141 0.21650 -0.03282 -0.03232 -0.00143 -0.00927 0.02187 0.03091 -0.00113 0.00001 0.00058 0.00050 -0.00005 -0.00006 0.00013 0.00021 -0.00745 -0.01845 213.75039 -22.59202 -23.97325 -0.67960 217.91103 5.63395 5.94259 243.39031 -36.89665 -36.33593 0.86778 5.61889 -13.25598 -18.73521 -1.27442 0.03663 2.58036 2.22941 -0.05585 -0.25263 0.58801 0.93657 -33.31408 -82.48326 76.27145 -8.06139 -8.55425 -0.24250 77.75607 2.01033 2.12046 86.84771 -13.16564 -12.96556 0.30964 2.00496 -4.73006 -6.68519 -0.45474 0.01307 0.92074 0.79551 -0.01993 -0.09014 0.20982 0.33419 -11.88729 -29.43208 71.29946 -7.53589 -7.99661 -0.22669 72.68730 1.87928 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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)|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) 0 2-A -1162.2205298 0.758612 0. 0.750053 2.725E-9 5.219E-6 0.1599419 0.1769584 -1162.0435714 -1162.0426272 -1162.1089673 1.7881203,1.7369369,-3.5250571,-7.5812174,0.1050913,-2.8295633 C01 [X(C5H10B1F3O4P1)] -0.674412 -0.4963331 -0.1923014 -0.1534182 0.0148405 -0.0606758 0.166587 0.0619727 -0.0695147 -0.261385 -0.0601585 0.0492023 -0.0938935 -0.0001505 0.0463165 0.0371898 -0.0527612 0.0011855 0.0609614 -0.0119436 -0.1816318 -0.0549718 0.0284231 0.015798 -0.0025659 -0.1894173 -0.0037121 -0.0337834 -0.0121365 -0.0648976 2.9619079 0.1162025 0.163013 -0.3333162 1.9657629 -0.0278502 0.8176036 0.0404709 1.9453245 -1.4313157 -0.2966579 -0.0873615 -0.1633523 -0.3920679 0.0084091 -0.3530463 -0.0491432 -0.3432729 -0.6089004 0.2374756 -0.0427047 0.349713 -0.9059451 0.0208747 -0.0843184 0.0700408 -0.3393106 -0.4384153 -0.000386 -0.0550657 0.001732 -0.3293557 0.0300031 -0.1537666 -0.0218427 -0.9626577 -0.1254073 0.3512027 -0.0031605 0.2383236 -0.5142381 -0.1491595 0.3139243 -0.0681316 -0.1050183 0.888842 -0.6678048 0.075379 -1.2318783 1.483226 0.2053666 -0.1321235 -0.1310383 1.257724 0.7951104 -0.3319301 0.7145715 0.4462028 1.6624515 0.0778637 0.5456176 -0.2537405 0.8463372 -0.7843054 0.6154816 -0.0409686 0.8817429 -1.3731323 -0.053165 -0.1159335 0.0725721 -0.5716321 -0.742159 0.2801174 -0.5554572 0.0943685 -0.8725106 0.268202 -0.4405506 0.4275101 -0.8116053 -0.4285459 0.1695361 -0.0476488 0.2707719 -0.6079088 -0.1394061 0.1030122 0.0726952 -0.9983347 -0.5172145 -0.0246981 -0.2189175 -0.4357382 -1.1720087 -0.1951546 -0.2127413 -0.0745171 -0.4969036 0.4097116 -0.2049747 -0.0654258 -0.3256871 0.7191436 0.14153 -0.180779 0.2588524 0.3377538 0.0330002 0.0720385 -0.0248106 0.0811539 -0.0293392 0.0195358 -0.0542508 0.0683689 0.003116 -0.0635973 -0.0620819 -0.0452724 0.0338705 -0.0214088 -0.0223412 0.0139531 -0.0872872 0.0346402 -0.012048 0.0131655 0.0570736 -0.0209756 -0.022865 0.0456377 0.1187028 -0.0513443 -0.0055857 0.3106375 -0.189827 0.1188232 -0.1747663 0.6755961 -0.2916874 0.0953482 -0.2553481 0.4177944 -0.0267795 -0.0507183 0.0729506 0.0229846 -0.0100076 0.071835 0.0134875 0.0451315 0.0258912 -0.0069869 0.0223864 -0.0937605 -0.0389209 0.0348667 -0.0369151 -0.0658834 0.0131656 0.0109693 0.0366211 0.0433541 0.007591 0.0646328 -0.0295299 0.0316121 0.046558 -0.0554068 -0.038783 0.063109 -0.0240923 -0.0402994 0.0059567 0.0154113 -0.0079184 0.0193159 0.0311742 0.0480484 -0.0109808 -0.1109024 0.1100126 0.0319708 -0.0959346 0.0747689 -0.0599226 0.0320566 -0.0571682 122.1099368|-0.1899295|110.0149849|-0.9107666|-5.2288993|90.6635891 -0.000013216 0.000021757 0.000004438 -0.000000270 -0.000004805 0.000000834 0.000005323 -0.000000336 -0.000001877 0.000000763 -0.000008009 -0.000007764 0.000001582 -0.000003949 -0.000000943 -0.000003657 -0.000000442 -0.000001036 -0.000007991 0.000001327 0.000006510 -0.000008941 0.000003321 0.000009809 0.000007937 0.000011858 -0.000012731 0.000001688 0.000002732 0.000005112 -0.000003668 -0.000002527 0.000000248 0.000002726 0.000000224 -0.000002202 0.000004773 -0.000006961 0.000003378 0.000000662 0.000000391 -0.000000790 0.000003038 0.000001514 -0.000000750 0.000002669 0.000001431 -0.000001075 0.000000414 -0.000001149 0.000001502 -0.000001559 0.000001210 -0.000001932 -0.000000521 0.000000181 0.000000777 -0.000000708 -0.000000002 0.000000004 -0.000000612 0.000000228 0.000000755 -0.000000355 -0.000000042 0.000000732 0.000003766 -0.000011177 -0.000002349 0.000006156 -0.000006775 -0.000000649 222.83107060000003 AuxInfo=1/0/N:15,19,8,9,10,1,5,6,7,13,14,11,12,4,24/E:(1,2)(4,5)(7,8,9)(10,11)(12,13)/CRV:4.3,5.3,6.4,10.1,11.1,14.4,15.2/rA:24nB4HHP4FFFCC3C3OOO1O1CHHHCHHHHH2/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s9;s10;s9;s10;s11;s15;s15;s15;s12;s19;s19;s19;s8;s1s8;/rC:-.7869,-.7407,1.5746;-1.2111,-.4554,2.6705;-.5922,-1.8974,1.2794;-1.9765,-.0583,.3411;-3.4168,-.6984,.3251;-2.3871,1.4496,.4788;-1.6435,-.1687,-1.1807;1.6525,.5169,.9519;2.0871,-.5132,-.0212;1.2789,1.8678,.4677;2.7495,-1.4933,.608;.2871,1.8172,-.4338;1.8501,-.5212,-1.2025;1.763,2.8965,.8621;3.1616,-2.5837,-.1979;3.6685,-3.2863,.4726;2.2963,-3.0688,-.6727;3.8497,-2.2497,-.9881;-.1094,3.0511,-1.0112;.7388,3.5265,-1.5227;-.8973,2.8091,-1.7327;-.4915,3.7382,-.2431;2.203,.5249,1.8955;.3684,-.0349,1.3069; Gaussian 16 9-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 66 C1[X(C5H10BF3O4P)] 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 0 222.83107060000003 AuxInfo=1/0/N:15,19,8,9,10,1,5,6,7,13,14,11,12,4,24/E:(1,2)(4,5)(7,8,9)(10,11)(12,13)/CRV:4.3,5.3,6.4,10.1,11.1,14.4,15.2/rA:24nB4HHP4FFFCC3C3OOO1O1CHHHCHHHHH2/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s9;s10;s9;s10;s11;s15;s15;s15;s12;s19;s19;s19;s8;s1s8;/rC:-.7869,-.7407,1.5746;-1.2111,-.4554,2.6705;-.5922,-1.8974,1.2794;-1.9765,-.0583,.3411;-3.4168,-.6984,.3251;-2.3871,1.4496,.4788;-1.6435,-.1687,-1.1807;1.6525,.5169,.9519;2.0871,-.5132,-.0212;1.2789,1.8678,.4677;2.7495,-1.4933,.608;.2871,1.8172,-.4338;1.8501,-.5212,-1.2025;1.763,2.8965,.8621;3.1616,-2.5837,-.1979;3.6685,-3.2863,.4726;2.2963,-3.0688,-.6727;3.8497,-2.2497,-.9881;-.1094,3.0511,-1.0112;.7388,3.5265,-1.5227;-.8973,2.8091,-1.7327;-.4915,3.7382,-.2431;2.203,.5249,1.8955;.3684,-.0349,1.3069; chk=PF3_BH2_2COOMe_TS_2.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 11 1 1 31 19 19 19 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 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 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 6.7500000 6.7500000 6.7500000 3.6000000 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 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PF3_BH2_2COOMe_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 585 A 585 902 666 60 59 1140.0191403306 24 24 24 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 -0.0156719365 0.000000 1.209324 0.000000 1.209504 2.097088 0.000000 1.844510 2.483908 2.485729 0.000000 2.911866 3.228771 3.213468 1.576239 0.000000 2.925498 3.132919 3.881313 1.568842 2.387007 0.000000 2.941480 3.885970 3.185202 1.561617 2.385867 2.434230 0.000000 2.814241 3.478333 3.312766 3.724647 5.250425 4.172703 3.985163 0.000000 3.295169 4.257535 3.284204 4.104904 5.517826 4.911220 3.921773 1.482187 0.000000 3.506740 4.055794 4.282093 3.784617 5.353066 3.689784 3.924944 1.482855 2.561443 0.000000 3.742568 4.584491 3.432323 4.946184 6.223694 5.921232 4.924653 2.315707 1.339877 3.671347 0.000000 3.424894 4.128620 4.184032 3.039964 4.541222 2.849365 2.868608 2.339916 2.973346 1.341269 4.255337 0.000000 3.835974 4.937218 3.744164 4.152083 5.486850 4.966372 3.511485 2.399679 1.204877 2.970413 2.243124 2.915903 0.000000 4.498866 4.832297 5.357520 4.794419 6.327926 4.411806 5.017308 2.383913 3.537135 1.203441 4.506450 2.241142 3.993926 0.000000 4.704164 5.646090 4.092010 5.750446 6.863157 6.892941 5.466924 3.634967 2.339395 4.878796 1.417117 5.261758 2.642494 5.754303 0.000000 5.248330 6.054381 4.553380 6.504030 7.544500 7.687525 6.377306 4.331101 3.230330 5.681067 2.019377 6.188796 3.709179 6.481518 1.095540 0.000000 4.469527 5.505401 3.677829 5.324217 6.265270 6.608755 4.918422 3.988895 2.645671 5.167736 2.080360 5.288405 2.640056 6.182675 1.099836 1.800526 0.000000 5.508357 6.497395 4.999553 6.364919 7.545321 7.398157 5.877304 4.030514 2.656500 5.067663 2.080832 5.434954 2.651708 5.853242 1.099665 1.800266 1.784202 0.000000 4.639329 5.202315 5.474256 3.870781 5.175274 3.157977 3.570634 3.657906 4.302156 2.348397 5.607696 1.418855 4.078964 2.653155 6.565922 7.525739 6.584469 6.616100 0.000000 5.489111 6.102491 6.248350 4.867974 6.207531 4.253332 4.409896 4.002031 4.515657 2.646670 5.812111 2.076437 4.209713 2.670791 6.705136 7.679743 6.829810 6.582343 1.098682 0.000000 4.852959 5.490263 5.596111 3.699594 4.783851 2.993063 3.119134 4.354548 4.782522 3.234718 6.106344 2.018305 4.349740 3.717179 6.921808 7.928606 6.772883 6.977004 1.095312 1.798730 0.000000 4.842780 5.156858 5.838539 4.118265 5.344534 3.058146 4.179772 4.049932 4.977245 2.671797 6.212675 2.081591 4.954514 2.648215 7.301640 8.195266 7.368361 7.433446 1.099195 1.787739 1.801857 0.000000 3.262578 3.635581 3.749667 4.497131 5.961907 4.891903 4.973904 1.092491 2.182853 2.167002 2.455476 3.281223 3.288895 2.624183 3.868377 4.324070 4.418059 4.327200 4.492005 4.778894 5.290815 4.707435 0.000000 1.380102 2.128626 2.095812 2.536102 3.966335 3.237591 3.202170 1.441964 2.224058 2.270111 2.878349 2.542989 2.954562 3.276604 4.069735 4.707261 4.103718 4.721367 3.889133 4.563708 4.350757 4.168767 2.006356 0.000000 C5H10BF3O4P(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 0 222.83107060000003 AuxInfo=1/0/N:15,19,8,9,10,1,5,6,7,13,14,11,12,4,24/E:(1,2)(4,5)(7,8,9)(10,11)(12,13)/CRV:4.3,5.3,6.4,10.1,11.1,14.4,15.2/rA:24nB4HHP4FFFCC3C3OOO1O1CHHHCHHHHH2/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s9;s10;s9;s10;s11;s15;s15;s15;s12;s19;s19;s19;s8;s1s8;/rC:-.5463,-1.3353,1.3974;-1.0423,-1.2487,2.4969;-.021,-2.3666,1.0461;-1.8752,-.9589,.1748;-3.0662,-1.988,.0923;-2.7084,.3541,.3825;-1.5148,-.8806,-1.3427;1.4244,.6105,.8977;2.1467,-.1914,-.1183;.6765,1.8198,.4771;3.062,-.9709,.4732;-.2518,1.5347,-.4482;1.93,-.2005,-1.3035;.8371,2.9206,.9361;3.7793,-1.8465,-.3795;4.4646,-2.4086,.2644;3.096,-2.5343,-.8988;4.3451,-1.2824,-1.135;-.987,2.6309,-.9686;-.3109,3.3608,-1.4348;-1.6654,2.212,-1.7196;-1.5578,3.1323,-.1742;1.9427,.7243,1.8527;.3548,-.31,1.1937; 0.7259409 0.4293540 0.3222536 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= 661 661 661 661 661 MxSgAt= 24 MxSgA2= 24. 1 open 1 1 1 -1162.85945874376 -1162.97610117317 -0.116642429416 -1163.33621208796 -0.360110914784 -1163.33719853978 -0.000986451827 -1163.33723716516 -0.000038625374 -1163.33727017498 -0.000033009826 -1163.33727131311 -0.000001138129 -1163.33727163248 -0.000000319364 -1163.33727172444 -0.000000091964 -1163.33727175737 -0.000000032926 -1163.33727176519 -0.000000007825 -1163.33727176683 -0.000000001639 -1163.33727176725 -0.000000000422 -1163.33727176736 -0.000000000107 -1163.33727176740 -0.000000000040 -1163.33727177 15 0.7590 1.159117062631e+03 -5.029206283857e+03 1.566748481065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571962636 LenY= 1571518414 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. 0.7590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B H H P F F F C C C O O O O C H H H C H H H H H 11 1 1 31 19 19 19 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 0.09949 -0.00542 -0.00586 -0.00349 0.03772 0.00028 0.00044 0.13187 -0.02430 -0.02343 -0.00297 -0.00723 0.00691 0.01276 -0.00085 0.00000 0.00063 0.00053 -0.00001 -0.00004 0.00012 0.00024 -0.00724 -0.02053 142.70130 -24.22496 -26.19826 -6.32510 158.72550 1.18891 1.84516 148.24859 -27.32143 -26.34307 1.80227 4.38320 -4.18701 -7.73712 -0.95420 0.00121 2.81715 2.37552 -0.01652 -0.19829 0.52963 1.06784 -32.35122 -91.77125 50.91937 -8.64407 -9.34819 -2.25695 56.63721 0.42423 0.65840 52.89878 -9.74897 -9.39986 0.64309 1.56404 -1.49403 -2.76080 -0.34048 0.00043 1.00523 0.84764 -0.00589 -0.07076 0.18899 0.38103 -11.54372 -32.74626 47.60003 -8.08058 -8.73880 -2.10983 52.94513 0.39658 0.61548 49.45041 -9.11345 -8.78710 0.60117 1.46208 -1.39664 -2.58083 -0.31829 0.00040 0.93970 0.79239 -0.00551 -0.06614 0.17667 0.35619 -10.79120 -30.61159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.035004 -0.004068 -0.000307 -0.099219 0.101113 0.021516 0.002267 0.185393 -0.002734 0.003069 0.012400 -0.005916 0.023875 0.180558 0.001509 0.001201 0.000054 0.001536 -0.000266 -0.000962 -0.000103 0.000554 -0.003998 0.046325 0.071034 -0.009894 0.019079 0.120130 -0.082416 -0.010300 0.015099 0.082411 -0.001402 0.007632 0.020614 0.004205 0.099115 -0.137970 0.000453 0.000168 0.000891 -0.000941 -0.000342 0.000624 -0.000051 0.000845 -0.024113 0.023605 -0.106039 0.013962 -0.018773 -0.020910 -0.018697 -0.011216 -0.017366 -0.267804 0.004135 -0.010701 -0.033013 0.001711 -0.122990 -0.042588 -0.001962 -0.001369 -0.000945 -0.000595 0.000607 0.000338 0.000154 -0.001399 0.028111 -0.069931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.161825 0.011072 -0.003617 0.047331 0.030709 0.024191 0.020036 0.449738 -0.002514 -0.014069 0.039937 -0.006672 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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)|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) GINC-NODO02 BPR 2025-07-09T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1163.3372718 S2=0.758971 S2-1=0. S2A=0.750056 RMSD=5.857e-09 Dipole=-0.6556289,-0.5323777,-0.1379829 Quadrupole=1.8246705,1.3759767,-3.2006472,-7.7164028,0.4557872,-3.110459 PG=C01 [X(C5H10B1F3O4P1)] 0 -0.786933544 -0.7407473049 1.5745712436 0 -1.2110970407 -0.4553554271 2.6705193786 0 -0.5921921801 -1.8973994051 1.2793894282 0 -1.9764550292 -0.0583242263 0.3410576452 0 -3.4167754424 -0.6984436203 0.3251291755 0 -2.3870658759 1.4495519341 0.4788057131 0 -1.6435439552 -0.1687237272 -1.1806619854 0 1.6524564341 0.516876942 0.9519082306 0 2.0870522626 -0.5131820865 -0.0212219056 0 1.2789247755 1.8677570604 0.4677024788 0 2.7494715542 -1.4932857226 0.6079580836 0 0.2870583201 1.8171856715 -0.4337664567 0 1.8501330526 -0.5212464135 -1.202548414 0 1.7630417762 2.8965283863 0.8620765917 0 3.1616227486 -2.5836506081 -0.197931188 0 3.6684624729 -3.286329604 0.4725632474 0 2.2962930615 -3.0688238521 -0.6727479388 0 3.8496567801 -2.2496747366 -0.9880776063 0 -0.1094099437 3.0510828282 -1.0112278343 0 0.7388092862 3.5264859324 -1.5227137524 0 -0.8972506043 2.8090858316 -1.7326517209 0 -0.4915412579 3.7382401229 -0.2431006585 0 2.2029893707 0.5248633397 1.8955114472 0 0.368409218 -0.0348969549 1.3069126375