Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 17 17 40 41 170 (5D, 7F) def2SVP 45 45 C1[X(C3H8BF3OP)] C1[X(C3H8BF3OP)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 150.8114706 0 2 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.5314,1.1939,.2591;.6505,1.6767,1.3769;.6387,2.0543,-.6075;2.2451,.4679,.0963;2.6781,-.1932,-1.2638;3.4146,1.4973,.2849;2.7078,-.657,1.0933;-1.4749,-.7228,-.1167;-1.3368,-1.2803,-1.0688;-2.8056,-.0599,-.1061;-2.9652,.8888,-.6404;-3.8735,-.8912,-.0334;-5.1293,-.2716,-.0596;-5.8913,-1.0605,-.0162;-5.2636,.4061,.8017;-5.2735,.3111,-.9885;-1.464,-1.4874,.6797; /usr/local/CompChem/Gaussian/g16/g16 Output=PF3_BH2_TS_OMe.log chk=PF3_BH2_TS_OMe.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 11 1 1 31 19 19 19 12 1 12 1 16 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 4 4 4 8 8 8 10 10 12 13 13 13 2 3 4 8 5 6 7 9 10 17 11 12 13 14 15 16 1.2235 1.2259 1.8682 2.8 1.5731 1.5694 1.5727 1.1119 1.4868 1.1041 1.1004 1.3552 1.4006 1.0976 1.1042 1.106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 9 9 10 8 8 11 10 12 12 12 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 12 13 13 13 13 13 13 3 4 8 4 8 8 5 6 7 6 7 7 9 10 17 10 17 17 11 12 12 13 14 15 16 15 16 16 111.1198 98.2572 117.5501 97.5198 116.6378 112.3066 119.4131 114.7195 119.5127 100.047 99.587 100.0053 111.6621 109.5837 111.7245 109.9231 105.6211 108.2089 120.712 115.6047 116.1432 115.7318 107.6836 111.467 111.4448 109.0224 108.744 108.4187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 9 9 17 17 8 11 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 10 10 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 13 5 6 7 5 6 7 5 6 7 9 10 17 9 10 17 9 10 17 11 12 11 12 11 12 13 13 14 15 16 -174.7946 -56.1084 62.6016 -62.0633 56.6228 175.3329 60.8231 179.5093 -61.7807 -165.4018 72.561 -47.3582 58.8458 -63.1913 176.8895 -52.5024 -174.5396 65.5412 43.0132 -168.4495 -80.0583 68.479 165.0601 -46.4027 -178.3472 -28.3392 178.7853 -61.678 59.6025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 179 A 170 A 293 179 520.7849304697 17 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 60 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02372 0.00138 0.00270 0.00361 0.00789 0.01165 0.01688 0.02105 0.02403 0.02840 0.03295 0.03587 0.03975 0.05458 0.06319 0.06583 0.07445 0.08051 0.08596 0.08664 0.11140 0.13553 0.14278 0.16500 0.18314 0.18594 0.18997 0.20113 0.22493 0.22734 0.23594 0.27266 0.30785 0.32193 0.32914 0.33442 0.33882 0.34579 0.35174 0.38770 0.38862 0.41410 0.43901 0.44933 0.51249 8.967738357e-11 -1.00771874e-08 Linear search 1 2 0.00032132 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.27554 2.27520 3.40918 4.48352 2.97929 3.01475 2.98714 2.05931 2.57239 2.06321 2.07325 2.53632 2.65811 2.07219 2.08346 2.08565 2.18150 1.96989 1.78535 1.98838 1.71051 1.71537 2.01872 2.22354 1.99430 1.67904 1.79050 1.68335 1.48432 1.97813 1.61024 2.07172 2.05626 2.07743 2.13549 2.10717 2.03569 2.03675 1.87028 1.94095 1.94408 1.90074 1.89910 1.90750 2.82416 -1.34344 0.75062 -0.83712 1.27846 -2.91066 0.95401 3.06959 -1.11952 0.95918 -1.12094 3.01397 -1.28460 2.91847 0.77019 2.97849 0.89837 -1.24991 1.43780 -1.59470 -0.26234 2.98834 -2.98187 0.26882 2.94353 -0.09499 3.09569 -1.11201 1.02041 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00006 0.00005 0.00002 -0.00001 -0.00001 0.00006 0.00009 -0.00011 -0.00007 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00015 0.00013 0.00012 0.00011 0.00009 0.00008 0.00015 0.00014 0.00012 -0.00055 -0.00051 -0.00053 -0.00057 -0.00053 -0.00055 -0.00052 -0.00049 -0.00050 0.00025 0.00020 0.00016 0.00010 0.00020 0.00015 0.00020 0.00015 -0.00012 -0.00011 -0.00012 -0.00000 0.00000 0.00007 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00006 0.00004 0.00002 0.00000 -0.00006 0.00005 0.00002 -0.00001 -0.00001 0.00006 0.00009 -0.00011 -0.00007 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00015 0.00013 0.00012 0.00011 0.00009 0.00008 0.00015 0.00014 0.00012 -0.00055 -0.00051 -0.00053 -0.00057 -0.00053 -0.00055 -0.00052 -0.00049 -0.00050 0.00025 0.00020 0.00016 0.00010 0.00020 0.00015 0.00020 0.00015 -0.00012 -0.00011 -0.00012 2.27554 2.27521 3.40924 4.48344 2.97928 3.01474 2.98715 2.05931 2.57238 2.06320 2.07325 2.53632 2.65811 2.07219 2.08346 2.08565 2.18151 1.96992 1.78532 1.98833 1.71056 1.71539 2.01872 2.22348 1.99435 1.67906 1.79050 1.68334 1.48438 1.97822 1.61013 2.07165 2.05628 2.07747 2.13549 2.10719 2.03568 2.03674 1.87028 1.94095 1.94408 1.90075 1.89911 1.90749 2.82431 -1.34332 0.75074 -0.83701 1.27855 -2.91058 0.95417 3.06973 -1.11940 0.95863 -1.12145 3.01344 -1.28517 2.91794 0.76964 2.97796 0.89788 -1.25041 1.43806 -1.59450 -0.26219 2.98845 -2.98167 0.26896 2.94372 -0.09484 3.09556 -1.11213 1.02029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001090 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.993737e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 4 4 4 8 8 8 10 10 12 13 13 13 2 3 4 8 5 6 7 9 10 17 11 12 13 14 15 16 1.2042 1.204 1.8041 2.3726 1.5766 1.5953 1.5807 1.0897 1.3612 1.0918 1.0971 1.3422 1.4066 1.0966 1.1025 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 9 9 10 8 8 11 10 12 12 12 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 12 13 13 13 13 13 13 3 4 8 4 8 8 5 6 7 6 7 7 9 10 17 10 17 17 11 12 12 13 14 15 16 15 16 16 124.9907 112.8666 102.2928 113.9261 98.0052 98.2834 115.6643 127.3992 114.265 96.2018 102.5882 96.4488 85.0453 113.3385 92.2599 118.7009 117.8152 119.028 122.3546 120.7322 116.6362 116.6971 107.1591 111.2084 111.3877 108.9047 108.8107 109.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 9 9 17 17 8 11 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 10 10 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 5 6 7 5 6 7 5 6 7 9 10 17 9 10 17 9 10 17 11 12 11 12 11 12 13 13 14 15 161.8126 -76.9737 43.0076 -47.9633 73.2504 -166.7683 54.661 175.8747 -64.144 54.957 -64.2252 172.6876 -73.6019 167.2159 44.1286 170.6547 51.4725 -71.6147 82.3801 -91.3695 -15.031 171.2194 -170.8483 15.4021 168.6516 -5.4427 177.3697 -63.7136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0065710582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.5314,1.1939,.2591;.6505,1.6767,1.3769;.6387,2.0543,-.6075;2.2451,.4679,.0963;2.6781,-.1932,-1.2638;3.4146,1.4973,.2849;2.7078,-.657,1.0933;-1.4749,-.7228,-.1167;-1.3368,-1.2802,-1.0688;-2.8056,-.0599,-.1061;-2.9652,.8888,-.6404;-3.8735,-.8912,-.0334;-5.1294,-.2716,-.0596;-5.8913,-1.0605,-.0162;-5.2636,.4061,.8017;-5.2735,.3111,-.9885;-1.464,-1.4874,.6797; 0.000000 1.223497 0.000000 1.225869 2.020037 0.000000 1.868246 2.375678 2.364855 0.000000 2.975142 3.818527 3.105013 1.573069 0.000000 2.899213 2.977341 2.968486 1.569371 2.408078 0.000000 2.976303 3.123940 3.811133 1.572669 2.402473 2.407036 0.000000 2.800000 3.536378 3.524289 3.911701 4.340918 5.384878 4.354692 0.000000 3.372641 4.321426 3.903191 4.152554 4.164047 5.667725 4.628412 1.111883 0.000000 3.583460 4.142514 4.072479 5.082287 5.606201 6.424091 5.673916 1.486769 2.138549 0.000000 3.623310 4.214731 3.787873 5.278957 5.779827 6.475198 6.130117 2.256684 2.745892 1.100437 0.000000 4.882221 5.389802 5.419019 6.269059 6.702562 7.676072 6.681157 2.405952 2.767311 1.355217 2.088488 0.000000 5.856049 6.266309 6.243477 7.413085 7.900165 8.731921 7.930882 3.682665 4.052047 2.333796 2.523367 1.400635 0.000000 6.812403 7.226937 7.258978 8.279462 8.703044 9.655674 8.679778 4.430439 4.679665 3.245060 3.570876 2.024965 1.097605 0.000000 5.873433 6.076383 6.288096 7.542033 8.227782 8.761775 8.047293 4.058627 4.665003 2.661378 2.755951 2.076756 1.104165 1.792750 0.000000 6.002714 6.523375 6.175644 7.598082 7.972317 8.860662 8.304960 4.032175 4.246883 2.646988 2.404812 2.077912 1.105996 1.791130 1.792793 0.000000 3.368600 3.868928 4.315286 4.233256 4.754868 5.732726 4.273674 1.104062 1.765320 2.110760 3.105260 2.582596 3.931893 4.501988 4.247068 4.531003 0.000000 C3H8BF3OP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-.5895,1.0564,-.1462;-.7989,1.6044,-1.2198;-.786,1.8255,.788;-2.1893,.1003,-.0164;-2.4977,-.7154,1.2928;-3.4873,.9779,-.1043;-2.5266,-.9951,-1.0932;1.6584,-.6021,.0447;1.6184,-1.2449,.951;2.8907,.2294,.0672;2.9388,1.1466,.6733;4.0556,-.4456,-.0878;5.2202,.3303,-.031;6.0771,-.3454,-.1488;5.2431,1.0845,-.8372;5.3108,.8532,.9394;1.7269,-1.2974,-.8101; 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2.0954572 0.8743911 0.7439674 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= 177 177 177 177 177 MxSgAt= 17 MxSgA2= 17. 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= 178 178 178 178 178 MxSgAt= 17 MxSgA2= 17. 1 1.0594 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5130 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=437109758. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.94D-14 1.85D-09 XBig12= 1.42D-01 1.04D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.94D-14 1.85D-09 XBig12= 4.12D-02 4.88D-02. 48 vectors produced by pass 2 Test12= 1.94D-14 1.85D-09 XBig12= 1.46D-03 6.37D-03. 48 vectors produced by pass 3 Test12= 1.94D-14 1.85D-09 XBig12= 2.61D-05 8.33D-04. 48 vectors produced by pass 4 Test12= 1.94D-14 1.85D-09 XBig12= 4.72D-07 1.66D-04. 48 vectors produced by pass 5 Test12= 1.94D-14 1.85D-09 XBig12= 7.58D-09 1.85D-05. 48 vectors produced by pass 6 Test12= 1.94D-14 1.85D-09 XBig12= 6.88D-11 2.08D-06. 35 vectors produced by pass 7 Test12= 1.94D-14 1.85D-09 XBig12= 6.94D-13 1.34D-07. 5 vectors produced by pass 8 Test12= 1.94D-14 1.85D-09 XBig12= 5.67D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 376 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 118.715 -7.079 80.654 0.475 0.556 68.452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 B H H P F F F C H C H O C H H H H 11 1 1 31 19 19 19 13 1 13 1 17 13 1 1 1 1 0.26439 -0.00539 -0.00545 0.01878 0.00007 0.06355 0.00021 -0.32806 0.01729 0.21070 -0.00536 -0.00366 -0.00155 -0.00048 0.00204 0.00191 0.01363 379.22902 -24.10933 -24.36017 34.01904 0.31265 267.38153 0.87249 -368.79802 77.28065 236.86416 -23.95101 2.21709 -1.74465 -2.12467 9.10777 8.55793 60.94584 135.31834 -8.60281 -8.69232 12.13884 0.11156 95.40838 0.31133 -131.59630 27.57566 84.51902 -8.54631 0.79111 -0.62253 -0.75813 3.24988 3.05368 21.74699 126.49718 -8.04201 -8.12568 11.34753 0.10429 89.18888 0.29103 -123.01778 25.77805 79.00938 -7.98920 0.73954 -0.58195 -0.70871 3.03802 2.85462 20.32934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.100555 -0.000797 -0.000860 -0.119219 0.011079 0.189991 0.012493 -0.210005 0.016764 -0.461130 -0.055459 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-18.079 -17.024 35.103 -6.451 -6.074 12.526 -6.031 -5.679 11.709 1 B 11 0.3282 0.8243 0.4613 0.884 -0.0959 -0.4576 0.333 -0.558 0.7601 -0.0203 -0.0013 0.0215 -10.808 -0.685 11.493 -3.857 -0.244 4.101 -3.605 -0.228 3.834 2 H 1 0.3186 0.7049 -0.6338 0.8911 0.0052 0.4538 -0.3232 0.7093 0.6264 -0.0201 -0.0013 0.0215 -10.747 -0.711 11.458 -3.835 -0.254 4.089 -3.585 -0.237 3.822 3 H 1 0.9983 0.0542 -0.0224 0.0164 0.1087 0.9939 -0.0563 0.9926 -0.1077 -0.1202 -0.0693 0.1895 -25.988 -14.986 40.975 -9.273 -5.347 14.621 -8.669 -4.999 13.668 4 P 31 0.4036 0.6827 -0.6091 0.562 0.3404 0.7539 0.722 -0.6466 -0.2463 -0.025 -0.0102 0.0353 -12.572 -5.148 17.719 -4.486 -1.837 6.323 -4.194 -1.717 5.911 5 F 19 0.0046 0.13 0.9915 -0.0905 0.9875 -0.1291 0.9959 0.0891 -0.0163 -0.0979 -0.0945 0.1923 -49.159 -47.442 96.601 -17.541 -16.929 34.47 -16.398 -15.825 32.223 6 F 19 0.4045 0.8138 0.4172 -0.534 -0.1602 0.8302 0.7425 -0.5586 0.3698 -0.0251 -0.0103 0.0355 -12.626 -5.185 17.811 -4.505 -1.85 6.355 -4.212 -1.729 5.941 7 F 19 0.7795 -0.6159 0.1139 0.175 0.3888 0.9045 0.6014 0.6852 -0.4109 -0.528 0.242 0.286 -70.853 32.471 38.382 -25.282 11.587 13.696 -23.634 10.831 12.803 8 C 13 -0.0428 -0.4488 0.8926 0.7265 -0.6273 -0.2806 0.6859 0.6364 0.3529 -0.0354 0.0034 0.032 -18.867 1.801 17.066 -6.732 0.642 6.09 -6.293 0.601 5.693 9 H 1 0.8516 0.4867 0.1947 -0.5228 0.7611 0.384 0.0387 -0.4288 0.9026 -0.4667 -0.454 0.9207 -62.624 -60.922 123.546 -22.346 -21.739 44.084 -20.889 -20.321 41.21 10 C 13 0.9974 0.0384 -0.0609 0.0719 -0.5802 0.8113 0.0041 0.8136 0.5815 -0.0557 -0.0024 0.0581 -29.739 -1.272 31.011 -10.611 -0.454 11.066 -9.92 -0.424 10.344 11 H 1 0.9135 -0.3555 -0.1978 0.4004 0.8717 0.2826 0.072 -0.3374 0.9386 -0.3931 -0.3049 0.698 28.442 22.065 -50.507 10.149 7.873 -18.022 9.487 7.36 -16.847 12 O 17 -0.1858 -0.5196 0.834 -0.2293 0.8482 0.4774 0.9555 0.1025 0.2767 -0.0104 -0.0041 0.0145 -1.395 -0.552 1.947 -0.498 -0.197 0.695 -0.465 -0.184 0.649 13 C 13 0.0719 0.9498 0.3045 -0.0173 -0.3041 0.9525 0.9973 -0.0738 -0.0054 -0.0051 -0.0035 0.0087 -2.739 -1.889 4.628 -0.977 -0.674 1.651 -0.914 -0.63 1.544 14 H 1 0.2045 0.1319 0.9699 -0.3577 0.9324 -0.0514 0.9112 0.3365 -0.2379 -0.0067 -0.0053 0.012 -3.585 -2.832 6.417 -1.279 -1.011 2.29 -1.196 -0.945 2.14 15 H 1 -0.4376 0.1808 0.8808 -0.1827 0.9413 -0.2839 0.8804 0.2852 0.3788 -0.0056 -0.0047 0.0103 -3.007 -2.505 5.512 -1.073 -0.894 1.967 -1.003 -0.835 1.839 16 H 1 1.24121926e-01 1.12381042e-01 1.98586842e-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 5 1 1 15 9 9 9 6 1 6 1 8 6 1 1 1 1 0.004178952 -0.005835358 -0.002395075 -0.009259218 -0.006174345 -0.000335216 -0.009473135 -0.006041732 -0.001365880 -0.017372744 -0.010104486 -0.001556579 0.000340967 0.002358577 0.000967657 0.004892255 0.001271479 0.000154872 0.000586456 0.002252916 0.000094588 -0.023677547 0.002245457 0.005124886 0.018898591 0.016904380 -0.000960243 0.024751806 -0.003572408 -0.012668668 -0.001768193 -0.000866899 -0.001415711 0.004705500 0.003131067 0.010230677 -0.003115390 0.002122215 0.002149238 0.000363605 -0.000081961 0.000009577 -0.000437136 -0.000364813 -0.000246912 0.000694788 -0.000347152 0.000098004 0.005690445 0.003103064 0.002114784 0.024751806 0.007649047 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.9210 0.8416 0.8060 0.7875 0.7805 0.7793 0.7790 0.7792 0.7784 0.7768 0.7719 0.7725 0.7737 0.7739 0.7746 0.7732 0.7836 0.7736 0.7782 0.7699 0.7873 0.7769 0.7783 0.7772 0.7793 0.7812 0.7804 0.7799 0.7839 0.7763 0.7737 0.7849 0.7790 0.7852 0.7862 0.7869 0.7866 0.7847 0.7819 0.7810 0.7730 0.7773 0.7817 0.7801 0.7798 0.7763 0.7791 0.7801 0.7797 0.7796 0.7796 0.7832 0.7810 0.7805 0.7798 0.7795 0.7797 0.7796 open 1 1 1 -859.406650824286 -859.406651809221 -0.000000984935 -859.406651866312 -0.000000057091 -859.406651869946 -0.000000003634 -859.406651871290 -0.000000001344 -859.406651871435 -0.000000000145 -859.406651871514 -0.000000000079 -859.406651871550 -0.000000000037 -859.406651871574 -0.000000000024 -859.406651871569 0.000000000006 -859.406651871569 -0.000000000000 -859.406651872 11 0.7796 8.544382347482e+02 -3.218162337496e+03 9.114567179212e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572795362 LenY= 1572762880 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. 0.7796 (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 B H H P F F F C H C H O C H H H H 11 1 1 31 19 19 19 13 1 13 1 17 13 1 1 1 1 0.13156 -0.00671 -0.00695 -0.00579 0.02095 0.11578 0.01050 0.00028 0.00406 0.07345 -0.00564 0.03578 -0.00168 -0.00019 0.00109 0.00111 0.00635 188.69967 -30.01000 -31.04907 -10.48882 88.12486 487.12067 44.16183 0.31626 18.16205 82.57275 -25.22374 -21.68946 -1.88710 -0.83309 4.86289 4.95487 28.36546 67.33273 -10.70832 -11.07908 -3.74267 31.44514 173.81677 15.75804 0.11285 6.48067 29.46401 -9.00046 -7.73934 -0.67337 -0.29727 1.73520 1.76802 10.12150 62.94343 -10.01026 -10.35685 -3.49870 29.39529 162.48597 14.73080 0.10549 6.05821 27.54331 -8.41373 -7.23483 -0.62947 -0.27789 1.62208 1.65277 9.46170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.197757 -0.002570 0.003014 0.455727 0.053990 -0.059377 -0.010216 -0.097648 0.005547 0.231326 0.003995 0.200918 -0.000980 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-7.639 -6.837 14.476 -7.141 -6.391 13.532 1 B 11 0.1232 0.9559 0.2668 0.9869 -0.1462 0.0682 -0.1042 -0.2549 0.9613 -0.0224 -0.0026 0.0249 -11.938 -1.37 13.308 -4.26 -0.489 4.749 -3.982 -0.457 4.439 2 H 1 0.194 -0.5703 0.7982 0.8522 -0.3051 -0.4251 0.486 0.7627 0.4268 -0.0224 -0.0029 0.0254 -11.971 -1.568 13.539 -4.272 -0.559 4.831 -3.993 -0.523 4.516 3 H 1 -0.1607 0.9641 -0.2113 0.3034 0.2519 0.9189 0.9392 0.0835 -0.333 -0.2919 -0.2605 0.5524 -63.094 -56.318 119.411 -22.513 -20.095 42.609 -21.046 -18.786 39.831 4 P 31 -0.6055 -0.4992 0.6198 -0.0452 0.7991 0.5995 0.7945 -0.3351 0.5064 -0.0674 -0.0575 0.1248 -33.825 -28.869 62.695 -12.07 -10.301 22.371 -11.283 -9.63 20.913 5 F 19 0.2263 0.3241 0.9186 0.865 0.3667 -0.3425 -0.4478 0.8721 -0.1974 -0.1627 -0.1528 0.3155 -81.711 -76.732 158.443 -29.157 -27.38 56.536 -27.256 -25.595 52.851 6 F 19 0.6597 0.7411 -0.1245 0.5416 -0.354 0.7625 -0.521 0.5705 0.6349 -0.0566 -0.0435 0.1001 -28.407 -21.843 50.25 -10.136 -7.794 17.93 -9.475 -7.286 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2.32570 2.38990 2.43243 2.50252 2.52544 2.65358 2.65400 2.71296 2.73058 2.84975 2.87510 2.92725 2.99994 3.00833 3.05733 3.10058 3.10496 3.10607 3.10851 3.11083 3.11414 3.12321 3.12429 3.12706 3.18931 3.22397 3.29161 3.31756 3.33984 3.45653 3.50690 3.67406 3.67717 3.69102 2-A. 8.80445840e-01 4.20118429e-01 3.19145989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2379 1.0678 0.8112 2.6089 -57.1787 -59.4695 -60.4865 2.2779 3.8802 1.0227 1.8662 -0.4246 -1.4416 2.2779 3.8802 1.0227 6.8900 38.2106 -7.1299 6.7218 19.9156 3.3670 -4.6498 10.1182 -6.4080 -3.6433 -1187.5240 -543.1979 -197.9969 14.0127 34.4077 -29.7462 8.9603 6.1090 14.1560 -288.1206 -232.5712 -124.2855 1.9599 8.4741 -11.3061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -859.4066519 0.779629 0. 0.750137 4.791E-9 3.44E-6 3.4186142,-2.297583,-1.1210312,-1.6409832,-1.1740179,-0.4157929 C01 [X(C3H8B1F3O1P1)] -1.0094557 0.035746 0.1823732 0.000008805 0.000004670 -0.000007578 -0.000000372 -0.000001191 -0.000003024 0.000001132 -0.000003188 -0.000000246 -0.000003603 -0.000005467 0.000012995 -0.000000167 0.000000147 0.000002989 -0.000003009 0.000002333 -0.000003018 0.000000293 0.000000381 0.000003291 -0.000000449 -0.000001050 0.000003443 -0.000002805 0.000001951 0.000003983 0.000005657 -0.000004873 -0.000003030 -0.000001705 -0.000002540 -0.000003657 -0.000000036 0.000004406 -0.000000391 -0.000000361 0.000001318 -0.000001218 -0.000000920 0.000001370 -0.000000554 -0.000002087 0.000001353 -0.000001457 -0.000000425 0.000001321 -0.000001684 0.000000049 -0.000000942 -0.000000844 150.8114706 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.5349,1.135,-.8263;.1256,2.2668,-.8665;1.3797,.6802,-1.5536;.5696,.4611,.8468;.6562,-1.1098,.9485;1.6366,.7671,1.9927;-.7146,.7917,1.7071;-1.3138,-.1004,-1.6541;-1.2491,.5618,-2.5172;-2.4131,-.0267,-.8547;-3.1129,.8173,-.8949;-2.6204,-.9346,.1119;-3.6369,-.6478,1.0408;-3.7032,-1.5042,1.7225;-3.3996,.2564,1.6253;-4.6122,-.5139,.5417;-.7381,-1.0277,-1.6791; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 45 C1[X(C3H8BF3OP)] 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 0 150.8114706 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.5349,1.135,-.8263;.1256,2.2668,-.8665;1.3797,.6802,-1.5536;.5696,.4611,.8468;.6562,-1.1098,.9485;1.6366,.7671,1.9927;-.7146,.7917,1.7071;-1.3138,-.1004,-1.6541;-1.2491,.5618,-2.5172;-2.4131,-.0267,-.8547;-3.1129,.8173,-.8949;-2.6204,-.9346,.1119;-3.6369,-.6478,1.0408;-3.7032,-1.5042,1.7225;-3.3996,.2564,1.6253;-4.6122,-.5139,.5417;-.7381,-1.0277,-1.6791; 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 11 1 1 31 19 19 19 12 1 12 1 16 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 1 0 1 0 0 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PF3_BH2_TS_OMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 4 4 4 8 8 8 10 10 12 13 13 13 2 3 4 8 5 6 7 9 10 17 11 12 13 14 15 16 1.2042 1.204 1.8041 2.3726 1.5766 1.5953 1.5807 1.0897 1.3612 1.0918 1.0971 1.3422 1.4066 1.0966 1.1025 1.1037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 9 9 10 8 8 11 10 12 12 12 14 14 15 1 1 1 1 1 1 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 12 13 13 13 13 13 13 3 4 8 4 8 8 5 6 7 6 7 7 9 10 17 10 17 17 11 12 12 13 14 15 16 15 16 16 124.9907 112.8666 102.2928 113.9261 98.0052 98.2834 115.6643 127.3992 114.265 96.2018 102.5882 96.4488 85.0453 113.3385 92.2599 118.7009 117.8152 119.028 122.3546 120.7322 116.6362 116.6971 107.1591 111.2084 111.3877 108.9047 108.8107 109.2916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 4 4 4 1 1 9 9 17 17 8 11 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 10 10 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 13 13 13 5 6 7 5 6 7 5 6 7 9 10 17 9 10 17 9 10 17 11 12 11 12 11 12 13 13 14 15 16 161.8126 -76.9737 43.0076 -47.9633 73.2504 -166.7683 54.661 175.8747 -64.144 54.957 -64.2252 172.6876 -73.6019 167.2159 44.1286 170.6547 51.4725 -71.6147 82.3801 -91.3695 -15.031 171.2194 -170.8483 15.4021 168.6516 -5.4427 177.3697 -63.7136 58.4653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02055 0.00112 0.00298 0.00348 0.00828 0.00978 0.01631 0.01829 0.02255 0.02720 0.03118 0.03141 0.03555 0.04877 0.05446 0.05725 0.06248 0.06945 0.08589 0.08656 0.10833 0.12619 0.13828 0.18642 0.18786 0.19115 0.20681 0.21189 0.21472 0.23355 0.24409 0.24561 0.27010 0.33460 0.33741 0.33904 0.35437 0.35577 0.36765 0.37304 0.37708 0.41106 0.42109 0.47925 0.55353 R4 D24 D21 D23 D22 1 0.85488 -0.22055 0.19379 -0.15888 0.13212 A14 A15 D4 D5 D6 Angle between quadratic step and forces= 77.99 degrees. 1 2 0.00060876 0.00000031 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.27554 2.27520 3.40918 4.48352 2.97929 3.01475 2.98714 2.05931 2.57239 2.06321 2.07325 2.53632 2.65811 2.07219 2.08346 2.08565 2.18150 1.96989 1.78535 1.98838 1.71051 1.71537 2.01872 2.22354 1.99430 1.67904 1.79050 1.68335 1.48432 1.97813 1.61024 2.07172 2.05626 2.07743 2.13549 2.10717 2.03569 2.03675 1.87028 1.94095 1.94408 1.90074 1.89910 1.90750 2.82416 -1.34344 0.75062 -0.83712 1.27846 -2.91066 0.95401 3.06959 -1.11952 0.95918 -1.12094 3.01397 -1.28460 2.91847 0.77019 2.97849 0.89837 -1.24991 1.43780 -1.59470 -0.26234 2.98834 -2.98187 0.26882 2.94353 -0.09499 3.09569 -1.11201 1.02041 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 -0.00010 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00004 -0.00007 -0.00006 0.00003 0.00002 0.00002 -0.00012 0.00008 0.00004 -0.00000 -0.00001 0.00012 0.00023 -0.00023 -0.00010 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00027 0.00023 0.00019 0.00029 0.00025 0.00021 0.00033 0.00029 0.00025 -0.00096 -0.00093 -0.00092 -0.00097 -0.00094 -0.00093 -0.00093 -0.00090 -0.00088 0.00038 0.00041 0.00015 0.00018 0.00027 0.00030 0.00036 0.00039 0.00014 0.00015 0.00014 -0.00000 0.00001 0.00005 -0.00010 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00004 -0.00007 -0.00006 0.00003 0.00002 0.00002 -0.00012 0.00008 0.00004 -0.00000 -0.00001 0.00012 0.00023 -0.00023 -0.00010 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00027 0.00023 0.00019 0.00029 0.00025 0.00021 0.00033 0.00029 0.00025 -0.00096 -0.00093 -0.00092 -0.00097 -0.00094 -0.00093 -0.00093 -0.00090 -0.00088 0.00038 0.00041 0.00015 0.00018 0.00027 0.00030 0.00036 0.00039 0.00014 0.00015 0.00014 2.27554 2.27521 3.40923 4.48342 2.97927 3.01473 2.98714 2.05931 2.57239 2.06320 2.07325 2.53632 2.65810 2.07219 2.08347 2.08565 2.18152 1.96994 1.78527 1.98833 1.71055 1.71539 2.01874 2.22341 1.99438 1.67908 1.79050 1.68334 1.48444 1.97836 1.61001 2.07162 2.05629 2.07746 2.13548 2.10719 2.03567 2.03674 1.87028 1.94096 1.94408 1.90075 1.89911 1.90749 2.82443 -1.34321 0.75082 -0.83683 1.27871 -2.91044 0.95434 3.06988 -1.11928 0.95822 -1.12187 3.01305 -1.28557 2.91753 0.76926 2.97756 0.89747 -1.25080 1.43819 -1.59428 -0.26219 2.98852 -2.98160 0.26912 2.94389 -0.09461 3.09583 -1.11186 1.02055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002045 0.000609 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.707789e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 179 A 170 A 170 293 179 41 40 592.8705136443 17 17 17 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 -0.0097806896 0.000000 1.204166 0.000000 1.203986 2.135966 0.000000 1.804058 2.528432 2.542832 0.000000 2.864237 3.870018 3.160326 1.576570 0.000000 3.048903 3.564693 3.556615 1.595335 2.360953 0.000000 2.845557 3.083019 3.876937 1.580728 2.463850 2.368599 0.000000 2.372575 2.880221 2.806122 3.180732 3.416651 4.770362 3.528831 0.000000 2.523894 2.742526 2.802293 3.825436 4.293612 5.357967 4.264157 1.089741 0.000000 3.168763 3.421292 3.920912 3.468371 3.720929 5.013731 3.180791 1.361249 2.113127 0.000000 3.662167 3.548112 4.542646 4.089121 4.617127 5.558567 3.538727 2.157573 2.484115 1.097116 0.000000 3.888348 4.329720 4.624051 3.558699 3.386284 4.955313 3.026080 2.349831 3.321378 1.342164 2.079757 0.000000 4.905973 5.127297 5.801801 4.354581 4.318927 5.542373 3.325092 3.599879 4.452455 2.340155 2.483612 1.406610 0.000000 5.605642 5.965124 6.429620 4.783968 4.445159 5.809056 3.768727 4.368223 5.316572 3.238679 3.548061 2.022646 1.096555 0.000000 4.718294 4.762069 5.755555 4.050037 4.332965 5.075352 2.739085 3.902828 4.677375 2.683899 2.597682 2.077536 1.102522 1.789242 0.000000 5.575172 5.671122 6.458991 5.281535 5.317568 6.541641 4.272446 3.983950 4.671679 2.650118 2.466600 2.080611 1.103678 1.789135 1.799356 0.000000 2.650554 3.501475 2.723576 3.210480 2.975804 4.726828 3.844176 1.091802 1.868133 2.118340 3.107828 2.599845 3.993172 4.537600 4.433008 4.494927 0.000000 C3H8BF3OP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-1.0017,-1.7262,.5674;-.8665,-1.8512,1.7574;-1.4789,-2.5549,-.1641;-1.3555,-.0265,.0768;-1.1077,.3111,-1.4431;-2.7442,.7488,.2014;-.4786,1.0596,.8184;1.2363,-1.8477,-.2108;1.2702,-2.7976,.3222;2.0167,-.8229,.2294;2.4879,-.8274,1.2201;2.1421,.3023,-.4914;2.7601,1.3943,.1441;2.8233,2.2041,-.5927;2.1676,1.7415,1.0066;3.7798,1.1396,.4811;.9181,-1.8606,-1.2551; 2.0954572 0.8743911 0.7439674 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= 178 178 178 178 178 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -859.406651871572 -859.406651872 1 0.7796 8.544382344948e+02 -3.218162337271e+03 9.114567179496e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572795362 LenY= 1572762880 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. 0.7796 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5088 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=437109716. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.94D-14 1.85D-09 XBig12= 1.05D+02 5.72D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.94D-14 1.85D-09 XBig12= 8.21D+00 5.50D-01. 51 vectors produced by pass 2 Test12= 1.94D-14 1.85D-09 XBig12= 3.39D-01 9.75D-02. 51 vectors produced by pass 3 Test12= 1.94D-14 1.85D-09 XBig12= 7.61D-03 1.36D-02. 51 vectors produced by pass 4 Test12= 1.94D-14 1.85D-09 XBig12= 1.14D-04 1.10D-03. 51 vectors produced by pass 5 Test12= 1.94D-14 1.85D-09 XBig12= 1.59D-06 1.49D-04. 51 vectors produced by pass 6 Test12= 1.94D-14 1.85D-09 XBig12= 1.42D-08 1.44D-05. 32 vectors produced by pass 7 Test12= 1.94D-14 1.85D-09 XBig12= 1.11D-10 1.15D-06. 6 vectors produced by pass 8 Test12= 1.94D-14 1.85D-09 XBig12= 9.64D-13 1.09D-07. 3 vectors produced by pass 9 Test12= 1.94D-14 1.85D-09 XBig12= 8.13D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 398 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.89 Bohr**3. 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0.158834e+01 0.200944 0.462691 8 0.149869e+01 0.175710 0.404588 9 0.137150e+01 0.137197 0.315908 10 0.127339e+01 0.104961 0.241681 11 0.124856e+01 0.096409 0.221990 12 0.122994e+01 0.089884 0.206966 13 0.112792e+01 0.052277 0.120373 14 0.109324e+01 0.038717 0.089150 15 0.108067e+01 0.033693 0.077582 0.200000e+01 0.301030 0.693147 0.788308e+08 7.896696 18.182815 0.743359e+06 5.871199 13.518935 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2379 1.0678 0.8112 2.6089 -57.1788 -59.4695 -60.4865 2.2779 3.8802 1.0227 1.8662 -0.4246 -1.4416 2.2779 3.8802 1.0227 6.8900 38.2106 -7.1299 6.7218 19.9156 3.3670 -4.6498 10.1182 -6.4080 -3.6433 -1187.5240 -543.1979 -197.9969 14.0127 34.4077 -29.7462 8.9603 6.1090 14.1560 -288.1206 -232.5712 -124.2855 1.9599 8.4741 -11.3061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -859.4066519 0.779629 0. 0.750137 1.316E-9 3.44E-6 0.1161862 0.1278175 -859.2788343 -859.2778901 -859.3299581 3.4186134,-2.2975829,-1.1210306,-1.6409831,-1.1740177,-0.4157927 C01 [X(C3H8B1F3O1P1)] -1.0094555 0.0357461 0.1823732 0.0311245 0.0207425 0.0226605 0.142515 0.0185347 0.0454843 -0.422379 -0.1079277 -0.1771597 -0.0391114 0.0628544 0.0283871 -0.0013324 -0.1876829 0.027532 0.0060039 0.0345987 -0.0468258 -0.0877296 0.0180701 0.0967268 0.0721062 -0.0581514 0.0045385 0.1270671 -0.0164619 -0.0867443 1.6972171 -0.1071835 0.1594386 -0.6014419 1.6970983 -0.3599344 1.171457 0.0807379 2.7806477 -0.366372 0.055958 -0.0881744 0.2894707 -0.9241432 0.2761008 -0.1567569 0.1798313 -0.5088786 -0.7463362 -0.0939183 -0.4626706 0.071363 -0.3081695 0.07448 -0.9416902 -0.1283303 -1.2520506 -0.5556079 0.1014032 0.3380271 0.024858 -0.3131788 -0.0510793 0.0969349 -0.0695018 -0.8169713 -0.1485214 -0.1512675 0.194202 0.0326995 -0.0790873 0.0390637 0.2107527 0.0392165 -0.203058 0.0976284 0.0383885 -0.0117722 0.0144955 0.0635807 0.0085749 0.0260909 0.0367653 0.0222523 0.128729 -0.0426771 -0.3841945 0.6741191 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0.000000294 0.000000380 0.000003291 -0.000000449 -0.000001046 0.000003448 -0.000002806 0.000001944 0.000003992 0.000005669 -0.000004872 -0.000003049 -0.000001707 -0.000002540 -0.000003656 -0.000000036 0.000004401 -0.000000387 -0.000000357 0.000001318 -0.000001221 -0.000000920 0.000001367 -0.000000551 -0.000002087 0.000001356 -0.000001455 -0.000000430 0.000001322 -0.000001686 0.000000044 -0.000000933 -0.000000843 150.8114706 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.5349,1.135,-.8263;.1256,2.2668,-.8665;1.3797,.6802,-1.5536;.5696,.4611,.8468;.6562,-1.1098,.9485;1.6366,.7671,1.9927;-.7146,.7917,1.7071;-1.3138,-.1004,-1.6541;-1.2491,.5618,-2.5172;-2.4131,-.0267,-.8547;-3.1129,.8173,-.8949;-2.6204,-.9346,.1119;-3.6369,-.6478,1.0408;-3.7032,-1.5042,1.7225;-3.3996,.2564,1.6253;-4.6122,-.5139,.5417;-.7381,-1.0277,-1.6791; Gaussian 16 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 C1[X(C3H8BF3OP)] 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 0 150.8114706 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:.5349,1.135,-.8263;.1256,2.2668,-.8665;1.3797,.6802,-1.5536;.5696,.4611,.8468;.6562,-1.1098,.9485;1.6366,.7671,1.9927;-.7146,.7917,1.7071;-1.3138,-.1004,-1.6541;-1.2491,.5618,-2.5172;-2.4131,-.0267,-.8547;-3.1129,.8173,-.8949;-2.6204,-.9346,.1119;-3.6369,-.6478,1.0408;-3.7032,-1.5042,1.7225;-3.3996,.2564,1.6253;-4.6122,-.5139,.5417;-.7381,-1.0277,-1.6791; chk=PF3_BH2_TS_OMe.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 11 1 1 31 19 19 19 12 1 12 1 16 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 1 0 1 0 0 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PF3_BH2_TS_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 456 A 402 A 402 613 456 41 40 592.8705136443 17 17 17 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 -0.0097806896 0.000000 1.204166 0.000000 1.203986 2.135966 0.000000 1.804058 2.528432 2.542832 0.000000 2.864237 3.870018 3.160326 1.576570 0.000000 3.048903 3.564693 3.556615 1.595335 2.360953 0.000000 2.845557 3.083019 3.876937 1.580728 2.463850 2.368599 0.000000 2.372575 2.880221 2.806122 3.180732 3.416651 4.770362 3.528831 0.000000 2.523894 2.742526 2.802293 3.825436 4.293612 5.357967 4.264157 1.089741 0.000000 3.168763 3.421292 3.920912 3.468371 3.720929 5.013731 3.180791 1.361249 2.113127 0.000000 3.662167 3.548112 4.542646 4.089121 4.617127 5.558567 3.538727 2.157573 2.484115 1.097116 0.000000 3.888348 4.329720 4.624051 3.558699 3.386284 4.955313 3.026080 2.349831 3.321378 1.342164 2.079757 0.000000 4.905973 5.127297 5.801801 4.354581 4.318927 5.542373 3.325092 3.599879 4.452455 2.340155 2.483612 1.406610 0.000000 5.605642 5.965124 6.429620 4.783968 4.445159 5.809056 3.768727 4.368223 5.316572 3.238679 3.548061 2.022646 1.096555 0.000000 4.718294 4.762069 5.755555 4.050037 4.332965 5.075352 2.739085 3.902828 4.677375 2.683899 2.597682 2.077536 1.102522 1.789242 0.000000 5.575172 5.671122 6.458991 5.281535 5.317568 6.541641 4.272446 3.983950 4.671679 2.650118 2.466600 2.080611 1.103678 1.789135 1.799356 0.000000 2.650554 3.501475 2.723576 3.210480 2.975804 4.726828 3.844176 1.091802 1.868133 2.118340 3.107828 2.599845 3.993172 4.537600 4.433008 4.494927 0.000000 C3H8BF3OP(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.8114706 AuxInfo=1/0/N:8,13,10,12;1,5,6,7,4/E:;(2,3,4)/CRV:1.3,3.3;5.4/rA:17nBHHP4FFFC3HC3HOCHHHH/rB:s1;s1;s1;s4;s4;s4;;s8;s8;s10;s10;s12;s13;s13;s13;s8;/rC:-1.0017,-1.7262,.5674;-.8665,-1.8512,1.7574;-1.4789,-2.5549,-.1641;-1.3555,-.0265,.0768;-1.1077,.3111,-1.4431;-2.7442,.7488,.2014;-.4786,1.0596,.8184;1.2363,-1.8477,-.2108;1.2702,-2.7976,.3222;2.0167,-.8229,.2294;2.4879,-.8274,1.2201;2.1421,.3023,-.4914;2.7601,1.3943,.1441;2.8233,2.2041,-.5927;2.1676,1.7415,1.0066;3.7798,1.1396,.4811;.9181,-1.8606,-1.2551; 2.0954572 0.8743911 0.7439674 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= 451 451 451 451 451 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -859.853303544247 -859.931926644628 -0.078623100381 -860.174697648731 -0.242771004103 -860.175852442550 -0.001154793819 -860.175876065392 -0.000023622842 -860.175889552181 -0.000013486789 -860.175891127259 -0.000001575078 -860.175891926611 -0.000000799352 -860.175892351271 -0.000000424660 -860.175892530797 -0.000000179526 -860.175892574723 -0.000000043926 -860.175892585886 -0.000000011162 -860.175892588356 -0.000000002470 -860.175892588748 -0.000000000392 -860.175892588794 -0.000000000046 -860.175892589 15 0.7795 8.571576351670e+02 -3.222432715308e+03 9.122384545980e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572438284 LenY= 1572229892 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. 0.7795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 B H H P F F F C H C H O C H H H H 11 1 1 31 19 19 19 13 1 13 1 17 13 1 1 1 1 0.08024 -0.00723 -0.00752 -0.01067 0.01282 0.08628 0.00625 0.01694 0.00407 0.02325 -0.00553 0.01722 -0.00095 -0.00018 0.00099 0.00096 0.00629 115.09526 -32.33928 -33.59194 -19.31683 53.92217 363.01456 26.30970 19.04191 18.19104 26.13677 -24.72838 -10.44139 -1.06895 -0.80948 4.42521 4.30495 28.12741 41.06885 -11.53946 -11.98644 -6.89273 19.24077 129.53262 9.38795 6.79463 6.49102 9.32625 -8.82370 -3.72575 -0.38143 -0.28884 1.57902 1.53611 10.03656 38.39165 -10.78722 -11.20507 -6.44340 17.98650 121.08862 8.77597 6.35170 6.06788 8.71829 -8.24850 -3.48287 -0.35656 -0.27001 1.47609 1.43598 9.38229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.199821 -0.001682 0.003718 0.539649 0.057605 -0.070896 -0.005867 -0.099812 0.004574 0.232257 0.005464 0.203553 -0.000759 -0.000852 -0.001701 0.001648 0.000188 -0.111022 -0.018473 0.007246 -0.333554 -0.039510 0.220813 -0.005494 0.060667 0.001944 -0.136510 -0.025606 -0.108274 0.004480 0.003649 0.004001 0.001112 0.004263 -0.088798 0.020156 -0.010965 -0.206095 -0.018094 -0.149917 0.011362 0.039145 -0.006518 -0.095746 0.020142 -0.095279 -0.003721 -0.002798 -0.002299 -0.002760 -0.004451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.028880 -0.002171 0.011418 0.081247 -0.054625 -0.185044 -0.052785 0.075746 -0.000173 -0.212487 -0.009326 -0.145221 0.006389 0.002692 0.002329 0.004337 0.003846 -0.108443 -0.003509 0.002002 -0.299209 0.074413 0.039837 -0.048906 0.086662 0.004025 -0.241398 0.013004 -0.169330 0.001856 -0.000691 0.000804 0.001163 -0.006341 -0.014805 -0.011987 0.017697 -0.020048 -0.027252 -0.093348 0.054460 -0.022623 0.007647 0.111933 0.004077 0.078322 0.001531 -0.000938 0.002841 0.001172 0.005630 0.2666 0.3526 0.897 -0.1935 0.9313 -0.3086 0.9442 0.0913 -0.3165 -0.1268 -0.1121 0.239 -21.718 -19.196 40.914 -7.75 -6.85 14.599 -7.244 -6.403 13.648 1 B 11 0.1472 0.9487 0.2797 0.9831 -0.1715 0.0643 -0.109 -0.2655 0.9579 -0.0223 -0.0015 0.0239 -11.922 -0.818 12.74 -4.254 -0.292 4.546 -3.977 -0.273 4.25 2 H 1 0.1782 -0.5523 0.8144 0.8602 -0.3145 -0.4015 0.4779 0.772 0.4191 -0.0225 -0.0014 0.0239 -12.02 -0.742 12.763 -4.289 -0.265 4.554 -4.01 -0.248 4.257 3 H 1 -0.159 0.9654 -0.2066 0.3011 0.2467 0.9211 0.9403 0.0842 -0.3299 -0.3426 -0.3093 0.6519 -74.074 -66.856 140.93 -26.431 -23.856 50.287 -24.708 -22.301 47.009 4 P 31 0.5844 0.6029 -0.5432 -0.1029 0.719 0.6873 0.8049 -0.3458 0.4822 -0.0679 -0.0577 0.1257 -34.106 -29.0 63.106 -12.17 -10.348 22.518 -11.376 -9.673 21.05 5 F 19 0.2401 0.3292 0.9132 0.8727 0.3389 -0.3516 -0.4252 0.8813 -0.2059 -0.1731 -0.1588 0.3319 -86.932 -79.759 166.691 -31.02 -28.46 59.48 -28.997 -26.605 55.602 6 F 19 0.602 0.7773 -0.1828 0.5837 -0.2722 0.7649 -0.5449 0.5672 0.6176 -0.0592 -0.0453 0.1045 -29.721 -22.771 52.491 -10.605 -8.125 18.73 -9.914 -7.596 17.509 7 F 19 0.8598 -0.3237 -0.3948 0.1569 -0.5683 0.8077 0.4859 0.7565 0.4379 -0.1681 0.0719 0.0962 -22.561 9.649 12.912 -8.05 3.443 4.607 -7.525 3.218 4.307 8 C 13 -0.2145 -0.4767 0.8525 0.781 -0.6078 -0.1434 0.5865 0.6351 0.5027 -0.0118 0.004 0.0078 -6.3 2.118 4.181 -2.248 0.756 1.492 -2.101 0.707 1.395 9 H 1 0.3535 0.926 -0.1327 0.4513 -0.0445 0.8913 0.8194 -0.375 -0.4336 -0.2337 -0.2236 0.4572 -31.357 -30.0 61.357 -11.189 -10.705 21.894 -10.46 -10.007 20.466 10 C 13 0.3101 0.9374 -0.1586 0.8017 -0.3475 -0.4863 0.511 -0.0237 0.8593 -0.0294 0.0016 0.0278 -15.676 0.863 14.813 -5.594 0.308 5.286 -5.229 0.288 4.941 11 H 1 0.1093 -0.618 0.7785 0.5113 0.7066 0.4892 0.8524 -0.3446 -0.3933 -0.1812 -0.1591 0.3404 13.114 11.515 -24.629 4.68 4.109 -8.788 4.374 3.841 -8.215 12 O 17 0.7752 -0.4292 -0.4636 0.3011 -0.3942 0.8683 0.5554 0.8127 0.1764 -0.0054 -0.0038 0.0092 -0.726 -0.506 1.232 -0.259 -0.181 0.44 -0.242 -0.169 0.411 13 C 13 0.2776 0.0229 0.9604 0.8624 -0.4464 -0.2386 0.4232 0.8946 -0.1437 -0.003 -0.0021 0.0051 -1.611 -1.096 2.707 -0.575 -0.391 0.966 -0.537 -0.365 0.903 14 H 1 0.0865 -0.3807 0.9206 0.9473 -0.2548 -0.1943 0.3085 0.8889 0.3386 -0.0034 -0.0025 0.0059 -1.813 -1.33 3.143 -0.647 -0.475 1.122 -0.605 -0.444 1.048 15 H 1 0.1538 -0.4093 0.8994 0.6817 -0.6149 -0.3964 0.7153 0.6741 0.1844 -0.0031 -0.0029 0.006 -1.651 -1.569 3.22 -0.589 -0.56 1.149 -0.551 -0.523 1.074 16 H 1 PT1106S 2025-06-28T04:29:44.000 -77.39782 -24.85941 -24.85745 -24.84670 -19.29606 -10.35191 -10.34708 -10.28929 -6.83731 -6.82357 -4.97327 -4.97244 -4.96676 -1.38747 -1.34363 -1.33088 -1.19002 -0.88345 -0.80009 -0.79254 -0.69257 -0.66955 -0.66567 -0.65872 -0.61757 -0.59215 -0.58854 -0.58362 -0.57104 -0.56669 -0.55597 -0.54360 -0.53222 -0.50116 -0.48659 -0.45511 -0.44497 -0.43577 -0.43081 -0.35101 -0.23479 0.05986 0.07019 0.10305 0.12457 0.13442 0.13984 0.15694 0.15877 0.16391 0.18349 0.18845 0.19513 0.20283 0.21695 0.22314 0.25567 0.26594 0.27785 0.28454 0.29411 0.30591 0.31118 0.33554 0.34315 0.35520 0.36519 0.37873 0.39194 0.40612 0.41360 0.41633 0.43089 0.45167 0.45366 0.45815 0.48621 0.49671 0.50661 0.51545 0.52393 0.53675 0.55001 0.55684 0.57012 0.57731 0.59246 0.61086 0.62008 0.63098 0.63966 0.64830 0.67600 0.68286 0.69072 0.69334 0.70875 0.71912 0.73756 0.74655 0.77072 0.78185 0.78692 0.80915 0.83203 0.83746 0.84374 0.86729 0.87150 0.88891 0.89788 0.89945 0.92532 0.94538 0.95979 0.97245 0.99572 1.00579 1.01231 1.01808 1.03688 1.05013 1.07837 1.07940 1.09559 1.10972 1.11628 1.14877 1.16167 1.16690 1.18570 1.19942 1.21091 1.23085 1.25484 1.27825 1.29533 1.30105 1.32312 1.33460 1.34342 1.35139 1.36913 1.38703 1.41170 1.42414 1.43138 1.44713 1.45286 1.46333 1.48663 1.49527 1.49694 1.51962 1.53171 1.53303 1.54717 1.56595 1.56837 1.59259 1.61517 1.62540 1.64608 1.66122 1.66882 1.71319 1.77274 1.80631 1.81174 1.83584 1.88951 1.89612 1.92259 1.93634 1.95786 1.98623 2.00518 2.00808 2.02292 2.04657 2.06596 2.07556 2.09490 2.11577 2.13947 2.16244 2.16443 2.19991 2.20474 2.22566 2.24401 2.27218 2.28034 2.29323 2.30869 2.32138 2.36588 2.42271 2.43120 2.46764 2.47169 2.53156 2.55432 2.56271 2.59359 2.60067 2.61341 2.64555 2.65384 2.66315 2.67362 2.69158 2.71895 2.73776 2.73921 2.75283 2.78157 2.78733 2.81350 2.83466 2.83840 2.85686 2.86485 2.88875 2.95234 2.96196 2.97907 2.98984 3.00644 3.00782 3.04401 3.06853 3.09763 3.14250 3.15792 3.17069 3.18607 3.20772 3.24822 3.25748 3.31697 3.32999 3.33586 3.35445 3.37518 3.39717 3.40405 3.41319 3.43242 3.43940 3.44561 3.46894 3.49089 3.51100 3.52001 3.54784 3.56644 3.57523 3.59616 3.61403 3.64307 3.66114 3.69903 3.70560 3.70865 3.73788 3.75827 3.79028 3.80684 3.82037 3.83223 3.86264 3.87615 3.88437 3.90767 3.92379 3.93198 3.96247 3.98458 4.00191 4.04043 4.05513 4.06675 4.09138 4.11130 4.12175 4.14299 4.15844 4.16535 4.20284 4.20367 4.23091 4.25550 4.26497 4.27902 4.31061 4.32620 4.36975 4.39369 4.41759 4.43327 4.45098 4.48046 4.51476 4.53666 4.56240 4.58058 4.60444 4.64870 4.68784 4.71168 4.75878 4.76723 4.79060 4.84539 4.88699 4.94158 4.96548 4.99711 5.04953 5.06347 5.08221 5.11664 5.14023 5.17137 5.22782 5.24245 5.30057 5.32679 5.35290 5.42401 5.49196 5.50609 5.55223 5.63005 5.65395 5.67392 5.69538 5.72571 5.77565 5.87786 5.90169 6.03947 6.13605 6.15043 6.19611 6.22190 6.54136 6.75232 6.76674 6.79440 6.80460 6.84211 6.85223 6.86898 6.89227 6.89391 6.90769 6.90943 6.91212 6.91582 6.91793 6.92345 6.94441 6.95176 7.00285 7.02139 7.03995 7.11550 7.13867 7.15833 7.20578 7.21240 7.35324 7.50049 8.00623 8.07954 8.08387 8.32144 8.32761 8.34459 8.42103 8.44140 8.45716 8.57121 8.59516 8.62076 8.76526 8.81800 8.84579 8.90940 9.29352 9.33178 15.30957 15.84486 23.16168 23.63743 23.65452 44.31486 57.03720 57.06180 57.19421 -77.39697 -24.85905 -24.85699 -24.84498 -19.29432 -10.34734 -10.34713 -10.29095 -6.83360 -6.82277 -4.97279 -4.96952 -4.96619 -1.38552 -1.34270 -1.32734 -1.18521 -0.87802 -0.79561 -0.78792 -0.68673 -0.66462 -0.65987 -0.65213 -0.61485 -0.58922 -0.58568 -0.57723 -0.56506 -0.56185 -0.55517 -0.54060 -0.53007 -0.50026 -0.48533 -0.44307 -0.43687 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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)|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) GINC-NODO01 BPR 2025-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-860.1758926 S2=0.779489 S2-1=0. S2A=0.750158 RMSD=9.093e-09 Dipole=-1.0072054,-0.0003732,0.1319069 Quadrupole=3.0181254,-2.1220912,-0.8960341,-1.6789814,-1.2915574,-0.5470271 PG=C01 [X(C3H8B1F3O1P1)] 0 0.5348554859 1.1350402155 -0.8262875533 0 0.1255555393 2.2667982925 -0.8664617345 0 1.3796847655 0.6801667851 -1.5535666624 0 0.5696058321 0.4611118955 0.8468048132 0 0.656229365 -1.1097884841 0.9484990377 0 1.6365678707 0.7670955659 1.9926935236 0 -0.7146237015 0.7917410839 1.7071181394 0 -1.3138207152 -0.1003736593 -1.6540937822 0 -1.2490638023 0.5617870285 -2.5171605535 0 -2.4131222558 -0.0267167651 -0.8546510925 0 -3.1128591907 0.8173293954 -0.8948805244 0 -2.6203962385 -0.9346250347 0.1118600482 0 -3.6369303532 -0.647845894 1.0408213002 0 -3.7032193488 -1.504203069 1.7225030944 0 -3.3996399198 0.2564134581 1.6252547524 0 -4.6121718281 -0.5139438957 0.5417427254 0 -0.7381388345 -1.0277329885 -1.6791265315