Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 89 90 386 (5D, 7F) def2SVP 96 96 C1[X(C11H10BF6N4O2)] C1[X(C11H10BF6N4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 344.94471919999984 0 2 AuxInfo=1/0/N:19,20,1,2,18,28,27,3,32,33,34,29,30,31,23,25,17,16;4,12,7,9,11,10/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,17.2,18.2;1.3,3.3,4.3,5.1/rA:34nC3C3BC3HHC3HC3OO1CHHHN2N2C3C3C3HHNHNHCCFFFFFF/rB:s1;;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s2s3;s1s3;s3;;s19;s19;s20;s18s19;s23;s18s20;s25;s2;s1;s27;s27;s27;s28;s28;s28;/rC:-1.1916,-.0024,-.8736;-1.4064,.9861,.1874;.6776,.9777,-.3928;2.945,-3.4533,1.1843;1.8595,-3.4867,1.0133;3.577,-4.1417,.614;3.5068,-2.5631,2.0064;4.5908,-2.4797,2.124;2.7441,-1.5669,2.8056;1.4416,-1.8315,2.8441;3.2594,-.6296,3.3694;.5926,-.8782,3.4586;.5253,.0276,2.8383;-.3975,-1.3421,3.5099;.9608,-.6163,4.4616;-.2932,1.5923,.5135;.0539,-.0173,-1.2691;2.2439,1.2063,-.2657;4.0263,2.6187,-.2941;4.2567,1.6669,-1.2172;4.6815,3.4279,.0248;5.1439,1.5174,-1.8306;2.669,2.5689,.0794;2.4339,2.8343,1.0283;3.0524,.9769,-1.4693;3.1296,-.0056,-1.7077;-2.688,1.2597,.9205;-2.2174,-.9198,-1.4742;-3.764,1.2045,.1148;-2.6974,2.4602,1.5005;-2.9183,.3613,1.9077;-3.0457,-.2941,-2.3314;-3.0054,-1.4744,-.5285;-1.6613,-1.9282,-2.1492; /usr/local/CompChem/Gaussian/g16/g16 Output=13_adduct_COOMe_neutro.log chk=13_adduct_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 0 0 1 1 2 1 2 1 0 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 3 4 4 4 7 7 9 9 10 12 12 12 13 18 18 19 19 19 20 20 23 25 27 27 27 28 28 28 2 17 28 16 27 16 17 18 5 6 7 8 9 10 11 12 13 14 15 16 23 25 20 21 23 22 25 24 26 29 30 31 32 33 34 1.4659 1.3069 1.5015 1.3088 1.5016 1.4634 1.4652 1.5879 1.0994 1.0947 1.3357 1.0936 1.4876 1.3297 1.2091 1.4168 1.1 1.0946 1.1001 2.9193 1.4685 1.468 1.3457 1.089 1.4086 1.0889 1.4107 1.013 1.014 1.3454 1.3333 1.3544 1.3463 1.3501 1.3348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 17 1 1 16 16 16 17 5 5 6 4 4 8 7 7 10 9 10 10 10 13 13 14 12 2 2 3 1 3 3 23 20 20 21 19 19 22 18 18 19 18 18 20 2 2 2 29 29 30 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 10 12 12 12 12 12 12 13 16 16 16 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 17 28 28 16 27 27 17 18 18 6 7 7 8 9 9 10 11 11 12 13 14 15 14 15 15 16 3 13 13 3 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 29 30 31 30 31 31 32 33 34 33 34 34 111.4907 126.972 121.5365 111.5925 126.961 121.3261 111.9094 122.9776 124.438 118.0327 122.0888 119.7922 122.2777 124.1524 113.5352 112.6114 123.4505 123.9328 117.7521 110.2501 106.0884 110.7941 108.6712 109.7962 111.1646 155.1809 102.4434 100.8722 94.7095 102.531 115.9756 117.0727 100.2669 128.5694 108.775 121.8919 128.5343 108.8065 121.8518 104.4441 113.3326 117.5654 104.3121 112.7125 116.8035 112.5024 112.4879 112.3403 106.9626 105.8591 106.2011 113.022 111.6892 112.2875 106.1267 106.5839 106.6786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 17 17 28 28 2 28 2 2 2 17 17 17 1 1 27 27 1 1 1 16 16 16 17 17 18 18 16 18 16 16 17 17 5 5 6 6 4 4 8 8 7 11 9 9 9 10 14 15 12 12 3 3 25 25 3 3 23 23 21 21 23 23 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 9 9 10 10 10 12 12 12 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 2 2 2 2 17 17 28 28 28 28 28 28 16 16 16 16 27 27 27 27 27 27 16 16 16 16 17 17 18 18 18 18 7 7 7 7 9 9 9 9 10 10 12 12 12 13 13 13 16 16 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 25 16 27 16 27 3 3 32 33 34 32 33 34 3 13 3 13 29 30 31 29 30 31 2 13 2 13 1 1 23 25 23 25 8 9 8 9 10 11 10 11 12 12 13 14 15 16 16 16 2 3 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 26 -1.8081 -177.8249 177.869 1.8523 1.791 -177.9063 76.0008 -43.5899 -163.3803 -104.3517 136.0576 16.2673 0.7838 -96.5701 177.0582 79.7043 -38.9546 -159.8364 80.3885 145.3819 24.5 -95.275 0.3167 102.5557 -170.6385 -68.3995 -1.3584 169.4404 -39.5449 -157.6884 150.6413 32.4978 -175.5026 2.2134 1.0517 178.7677 13.5401 -167.2706 -168.5661 10.6232 -173.6046 7.2107 70.1823 -172.3312 -51.5693 70.579 -45.2987 -167.0799 29.1283 -74.5211 -161.3831 69.4538 -34.316 -163.4791 160.6931 -71.6246 34.3606 162.043 -0.117 -169.8238 169.8724 0.1656 22.3235 148.8953 -166.8877 -40.3159 -22.5832 -147.7061 166.8881 41.7652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 410 A 386 A 670 410 2153.3921401608 34 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. local minimum Step number 47 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00169 0.00333 0.00522 0.00567 0.00866 0.00985 0.01064 0.01179 0.01275 0.01315 0.01390 0.01637 0.02023 0.02090 0.02219 0.02391 0.02600 0.02879 0.02982 0.03142 0.03401 0.03973 0.04009 0.05299 0.07191 0.07475 0.07841 0.09618 0.10669 0.10960 0.11019 0.11627 0.12315 0.12534 0.15873 0.15933 0.15957 0.16000 0.16021 0.16099 0.16192 0.16656 0.17717 0.21815 0.22091 0.22650 0.24327 0.24608 0.24770 0.24886 0.25030 0.25052 0.25071 0.25314 0.25718 0.26787 0.26924 0.27762 0.28047 0.30916 0.32569 0.32683 0.33312 0.33715 0.33870 0.34267 0.34322 0.34410 0.34547 0.34921 0.34938 0.35140 0.35763 0.36749 0.37077 0.40861 0.42785 0.43639 0.45400 0.45897 0.49369 0.49972 0.53688 0.55264 0.55705 0.56777 0.57773 0.58951 0.59740 0.59922 0.61472 0.65171 0.75091 1.00698 1.05420 -2.40556090e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.79797 2.46221 2.85161 2.46459 2.85169 2.73385 2.73528 2.93676 2.06410 2.06611 2.52258 2.06720 2.81244 2.50770 2.28705 2.68548 2.07570 2.06892 2.07831 5.11533 2.53414 2.53394 2.57328 2.05012 2.59800 2.05000 2.59659 1.91830 1.92109 2.52718 2.50853 2.54108 2.52427 2.53495 2.51916 1.94542 2.21034 2.12739 1.94503 2.21312 2.12181 1.99869 2.13600 2.13788 2.05996 2.11385 2.10892 2.13341 2.15558 1.99263 1.97032 2.14651 2.16623 2.05172 1.93559 1.85373 1.92553 1.91537 1.90549 1.92786 2.31770 1.76743 1.52557 1.44329 1.76763 2.21594 2.21960 1.84397 2.28220 1.85605 2.14492 2.28097 1.85733 2.14488 1.93361 2.12166 2.22590 1.93347 2.11936 2.22253 1.95033 1.95065 1.93542 1.88230 1.86867 1.87254 1.95580 1.93575 1.94694 1.87391 1.87416 1.87329 -0.02245 -3.07828 3.11030 0.05448 0.03017 -3.10306 1.29990 -0.79404 -2.88125 -1.85138 2.33787 0.25065 0.00140 -1.43014 3.06239 1.63085 -0.71116 -2.82243 1.37225 2.52416 0.41289 -1.67562 0.01827 1.51699 -2.97078 -1.47206 -0.03124 2.95763 -0.01299 3.02308 -2.98993 0.04614 -3.08868 -0.01078 0.02006 3.09795 0.45104 -2.67348 -2.74960 0.40906 -3.05694 0.06737 0.80201 2.88212 -1.31144 1.23405 -0.80861 -2.92390 0.48297 -1.29221 3.03198 -0.04619 -0.02234 -3.10051 -3.02822 -0.01145 0.02586 3.04263 0.00404 3.14122 -3.13179 0.00539 0.01061 3.08404 -3.12579 -0.05235 -0.01975 -3.02733 3.11785 0.11027 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00044 -0.00048 -0.00044 -0.00040 -0.00044 0.00001 -0.00023 0.00011 -0.00013 -0.00005 -0.00015 0.00007 -0.00011 0.00018 -0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00005 -0.00008 -0.00005 -0.00008 0.00011 0.00014 -0.00042 -0.00038 -0.00039 0.00022 0.00019 0.00021 0.00003 0.00000 -0.00011 -0.00017 0.00004 -0.00002 0.00009 0.00025 -0.00005 0.00010 0.00000 -0.00003 0.00000 -0.00003 -0.00000 0.00006 -0.00000 0.00006 0.00005 -0.00011 0.00002 -0.00013 2.79795 2.46223 2.85160 2.46460 2.85170 2.73384 2.73526 2.93678 2.06410 2.06610 2.52258 2.06720 2.81242 2.50770 2.28705 2.68545 2.07569 2.06892 2.07831 5.11552 2.53414 2.53395 2.57328 2.05012 2.59800 2.05000 2.59659 1.91830 1.92109 2.52722 2.50855 2.54102 2.52426 2.53494 2.51920 1.94542 2.21038 2.12736 1.94503 2.21312 2.12182 1.99871 2.13602 2.13783 2.05998 2.11382 2.10894 2.13343 2.15558 1.99261 1.97030 2.14651 2.16623 2.05175 1.93559 1.85374 1.92553 1.91539 1.90546 1.92785 2.31780 1.76742 1.52535 1.44327 1.76762 2.21595 2.21957 1.84397 2.28220 1.85606 2.14492 2.28096 1.85733 2.14488 1.93360 2.12165 2.22592 1.93346 2.11934 2.22257 1.95030 1.95064 1.93545 1.88229 1.86867 1.87255 1.95577 1.93579 1.94693 1.87391 1.87417 1.87327 -0.02254 -3.07833 3.11043 0.05465 0.03025 -3.10320 1.30004 -0.79390 -2.88112 -1.85100 2.33824 0.25102 0.00144 -1.43003 3.06240 1.63093 -0.71164 -2.82287 1.37177 2.52372 0.41248 -1.67606 0.01828 1.51676 -2.97067 -1.47218 -0.03129 2.95748 -0.01292 3.02297 -2.98975 0.04614 -3.08871 -0.01080 0.02006 3.09797 0.45099 -2.67357 -2.74965 0.40898 -3.05683 0.06750 0.80159 2.88175 -1.31183 1.23427 -0.80843 -2.92370 0.48300 -1.29221 3.03187 -0.04636 -0.02231 -3.10053 -3.02812 -0.01120 0.02581 3.04273 0.00405 3.14119 -3.13178 0.00536 0.01060 3.08410 -3.12579 -0.05229 -0.01970 -3.02744 3.11787 0.11014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000906 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.156035e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 3 4 4 4 7 7 9 9 10 12 12 12 13 18 18 19 19 19 20 20 23 25 27 27 27 28 28 28 2 17 28 16 27 16 17 18 5 6 7 8 9 10 11 12 13 14 15 16 23 25 20 21 23 22 25 24 26 29 30 31 32 33 34 1.4806 1.3029 1.509 1.3042 1.5091 1.4467 1.4474 1.5541 1.0923 1.0933 1.3349 1.0939 1.4883 1.327 1.2103 1.4211 1.0984 1.0948 1.0998 2.7069 1.341 1.3409 1.3617 1.0849 1.3748 1.0848 1.3741 1.0151 1.0166 1.3373 1.3275 1.3447 1.3358 1.3414 1.3331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 17 1 1 16 16 16 17 5 5 6 4 4 8 7 7 10 9 10 10 10 13 13 14 12 2 2 3 1 3 3 23 20 20 21 19 19 22 18 18 19 18 18 20 2 2 2 29 29 30 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 10 12 12 12 12 12 12 13 16 16 16 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 17 28 28 16 27 27 17 18 18 6 7 7 8 9 9 10 11 11 12 13 14 15 14 15 15 16 3 13 13 3 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 29 30 31 30 31 31 32 33 34 33 34 34 111.4643 126.6434 121.8903 111.442 126.8027 121.5709 114.5167 122.3839 122.4913 118.0271 121.1147 120.8324 122.2353 123.5058 114.169 112.8908 122.9858 124.1156 117.5548 110.9009 106.2109 110.325 109.7424 109.1765 110.4584 132.7945 101.2661 87.4089 82.6945 101.2779 126.9639 127.1738 105.6515 130.7607 106.3437 122.8947 130.6897 106.4173 122.8926 110.7875 121.5621 127.5346 110.7795 121.4302 127.3416 111.7455 111.7638 110.8913 107.848 107.067 107.2884 112.0589 110.9104 111.5517 107.3672 107.3815 107.3313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 17 17 28 28 2 28 2 2 2 17 17 17 1 1 27 27 1 1 1 16 16 16 17 17 18 18 16 18 16 16 17 17 5 5 6 6 4 4 8 8 7 11 9 9 9 10 14 15 12 12 3 3 25 25 3 3 23 23 21 21 23 23 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 9 9 10 10 10 12 12 12 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 2 2 2 2 17 17 28 28 28 28 28 28 16 16 16 16 27 27 27 27 27 27 16 16 16 16 17 17 18 18 18 18 7 7 7 7 9 9 9 9 10 10 12 12 12 13 13 13 16 16 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 16 27 16 27 3 3 32 33 34 32 33 34 3 13 3 13 29 30 31 29 30 31 2 13 2 13 1 1 23 25 23 25 8 9 8 9 10 11 10 11 12 12 13 14 15 16 16 16 2 3 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 -1.2866 -176.3722 178.2069 3.1213 1.7288 -177.7925 74.4787 -45.4949 -165.0837 -106.0765 133.9498 14.3611 0.0801 -81.9412 175.4623 93.441 -40.7464 -161.7135 78.6239 144.6237 23.6567 -96.0059 1.0468 86.9172 -170.2131 -84.3426 -1.7898 169.4595 -0.7442 173.2096 -171.3103 2.6435 -176.9682 -0.6176 1.1491 177.4997 25.8428 -153.1794 -157.5403 23.4375 -175.1495 3.8598 45.9518 165.1335 -75.1402 70.7059 -46.3302 -167.5274 27.6723 -74.0383 173.7196 -2.6463 -1.2802 -177.6461 -173.5041 -0.6558 1.4818 174.3301 0.2317 179.9784 -179.4382 0.3085 0.6078 176.7026 -179.0944 -2.9996 -1.1318 -173.4531 178.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0208718224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.94471919999984 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5.770203 6.510302 4.859796 4.225214 4.424724 5.575138 2.729333 4.629220 5.338447 6.972891 7.513951 7.584852 8.574517 5.603008 5.007840 6.611887 6.947267 1.327458 4.539232 2.153784 0.000000 3.265722 2.352152 4.247435 6.619648 5.816226 7.628172 6.575239 7.544476 5.476718 4.463676 5.757180 3.457924 3.278730 2.693933 4.097084 3.200210 4.329575 5.567662 7.340681 7.663411 8.050123 8.641452 6.062693 5.669366 6.663684 6.807065 1.344683 3.653881 2.156887 2.152037 0.000000 2.361243 3.245637 4.342585 5.548547 4.523804 6.106991 6.311481 7.344221 6.120982 5.293440 6.926936 5.449719 5.503025 4.786537 6.480405 4.361550 3.286294 5.795965 8.031085 7.739485 9.035658 8.501451 6.926398 7.039135 6.385681 6.000175 3.600617 1.335788 2.932958 4.715517 4.239028 0.000000 2.349785 3.023212 4.371629 5.046288 3.994874 5.834296 5.587913 6.680487 5.110389 3.970783 5.953750 3.907165 4.266044 3.021522 4.790395 4.217398 3.446726 5.801990 7.929534 7.723403 8.881452 8.502706 6.827917 6.872573 6.450165 6.130857 3.119868 1.341439 2.885606 4.443816 3.019742 2.157202 0.000000 2.352042 3.755455 4.093619 3.625659 2.557181 4.146370 4.559093 5.595730 4.660843 3.888579 5.688032 4.523691 4.868936 4.053985 5.495435 4.626279 2.706244 5.277101 7.410488 6.861771 8.462303 7.459115 6.535515 6.882097 5.518720 4.914863 4.557003 1.333080 4.407997 5.808271 4.799836 2.150661 2.154526 0.000000 C11H10BF6N4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.94471919999984 AuxInfo=1/0/N:19,20,1,2,18,28,27,3,32,33,34,29,30,31,23,25,17,16;4,12,7,9,11,10/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,17.2,18.2;1.3,3.3,4.3,5.1/rA:34nC3C3BC3HHC3HC3OO1CHHHN2N2C3C3C3HHNHNHCCFFFFFF/rB:s1;;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s2s3;s1s3;s3;;s19;s19;s20;s18s19;s23;s18s20;s25;s2;s1;s27;s27;s27;s28;s28;s28;/rC:1.1819,-.3133,.7687;1.4428,1.0433,.2361;-.5885,.8656,.8468;-1.9422,-3.0676,.2244;-.8601,-2.9345,.2918;-2.4075,-3.8238,.8624;-2.6818,-2.3059,-.5847;-3.7715,-2.3903,-.6308;-2.1179,-1.2241,-1.4372;-.8426,-1.4221,-1.746;-2.7599,-.2606,-1.7896;-.1744,-.3972,-2.4689;-.3858,.5897,-2.0354;.8956,-.6147,-2.3891;-.4907,-.4043,-3.5222;.3703,1.7844,.2729;-.0503,-.4378,1.1732;-2.1093,1.18,.9076;-4.0866,2.1642,.5636;-4.3226,.9283,1.0842;-4.773,2.9442,.2516;-5.2552,.4223,1.3103;-2.7207,2.2923,.4749;-2.1963,3.0703,.0872;-3.092,.3556,1.2983;-2.8984,-.598,1.5925;2.7235,1.5376,-.3907;2.1668,-1.4536,.8502;3.8004,1.0886,.2628;2.7825,2.8636,-.4095;2.8291,1.1148,-1.6628;3.0584,-1.2774,1.8292;2.851,-1.5782,-.2969;1.5532,-2.6156,1.0748; 0.3492932 0.1846639 0.1563510 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= 406 406 406 406 406 MxSgAt= 34 MxSgA2= 34. 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= 408 408 408 408 408 MxSgAt= 34 MxSgA2= 34. 1 0.7673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C B C H H C H C O O C H H H N N C C C H H N H N H C C F F F F F F 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 0.02649 0.02854 0.06534 0.00003 0.00001 -0.00000 0.00012 -0.00000 0.00002 0.00027 0.00024 0.00064 0.00002 0.00002 -0.00000 -0.01696 -0.01439 -0.05354 0.00103 0.00144 -0.00051 -0.00059 0.10319 0.00099 0.09072 0.00126 -0.01337 -0.01211 0.00658 0.00068 0.01072 0.01162 0.00567 -0.00007 29.77729 32.08684 93.72007 0.03742 0.04324 -0.00320 0.13463 -0.01302 0.01867 -0.16602 -0.14644 0.71840 0.11001 0.07925 -0.00240 -5.48023 -4.65011 -60.19167 1.15724 1.61913 -2.29979 -2.63087 33.34275 4.43447 29.31077 5.63673 -15.02968 -13.61892 27.67817 2.86701 45.09549 48.87852 23.85565 -0.31427 10.62528 11.44938 33.44165 0.01335 0.01543 -0.00114 0.04804 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Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517858 LenY= 1572349317 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. 0.7578 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C B C H H C H C O O C H H H N N C C C H H N H N H C C F F F F F F 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 0.03305 0.03448 0.04284 -0.00015 0.00000 -0.00000 0.00024 -0.00000 -0.00000 0.00067 0.00125 0.00075 -0.00007 0.00020 0.00001 -0.01466 -0.01361 -0.03198 -0.00034 -0.00009 -0.00030 -0.00032 0.01961 -0.00100 0.01925 -0.00096 -0.01681 -0.01635 0.00840 0.00058 0.01641 0.01610 0.01058 -0.00025 37.15956 38.76254 61.45328 -0.16867 0.01498 -0.00483 0.27146 -0.01252 -0.00287 -0.40453 -0.76029 0.84513 -0.32752 0.88538 0.06448 -4.73699 -4.39730 -35.95208 -0.38251 -0.10414 -1.35387 -1.42365 6.33567 -4.46941 6.22128 -4.27940 -18.89226 -18.37882 35.32918 2.43714 69.04429 67.73703 44.52662 -1.05392 13.25945 13.83144 21.92806 -0.06019 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1.85489 1.86244 1.87556 1.88279 1.89470 1.89562 1.90678 1.91158 1.91389 1.91746 1.92462 1.93680 1.94250 1.94835 1.96381 1.97771 1.98360 1.99600 2.00325 2.01312 2.02251 2.02824 2.04383 2.06280 2.07089 2.07508 2.07936 2.08858 2.10185 2.11434 2.13619 2.14636 2.17895 2.18655 2.20174 2.21475 2.22975 2.24226 2.27778 2.28946 2.32513 2.33669 2.34468 2.35882 2.39522 2.41428 2.43085 2.43237 2.44457 2.44996 2.46252 2.49222 2.52060 2.52381 2.54097 2.56441 2.57607 2.58237 2.64882 2.72147 2.72765 2.73515 2.76246 2.76586 2.77118 2.78954 2.79394 2.81217 2.81893 2.85297 2.85598 2.87769 2.88800 2.89958 2.93422 2.93986 2.95815 2.96333 3.01068 3.05077 3.07764 3.08663 3.08999 3.10529 3.10847 3.12256 3.13743 3.14212 3.14666 3.14878 3.15131 3.15468 3.15594 3.15725 3.16106 3.16397 3.17946 3.20182 3.20320 3.23429 3.26610 3.28197 3.28632 3.29011 3.30136 3.31385 3.34523 3.37154 3.40292 3.49344 3.53189 3.55314 3.56267 3.61009 3.64396 3.67295 3.67672 3.68745 3.72186 3.76062 3.77663 3.77939 3.79202 3.95182 3.95651 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0.25267 0.25673 0.26845 0.28173 0.29649 0.30521 0.31424 0.33004 0.33151 0.34958 0.35304 0.35980 0.36395 0.37207 0.38610 0.39776 0.40764 0.41007 0.42192 0.44221 0.45173 0.45910 0.46148 0.47706 0.48975 0.50299 0.51214 0.51650 0.51960 0.52662 0.53713 0.54181 0.54528 0.55167 0.56697 0.56977 0.57932 0.58880 0.60847 0.61212 0.62323 0.62773 0.64479 0.64907 0.65900 0.67199 0.67585 0.69246 0.70083 0.70294 0.72213 0.72311 0.72833 0.72921 0.73854 0.74306 0.75437 0.76159 0.76543 0.77024 0.77520 0.78824 0.79462 0.81291 0.81979 0.82865 0.83128 0.83751 0.84317 0.86191 0.87579 0.89418 0.91655 0.92491 0.94561 0.96488 0.97075 1.01162 1.02523 1.02997 1.03662 1.04127 1.06294 1.08598 1.08812 1.09144 1.11127 1.13769 1.14182 1.15440 1.17686 1.18064 1.19300 1.20772 1.21755 1.22138 1.22517 1.22817 1.24462 1.24619 1.25633 1.26417 1.27285 1.28752 1.31025 1.31222 1.32018 1.32993 1.33237 1.34930 1.35193 1.37499 1.37722 1.39020 1.41749 1.41939 1.44233 1.45065 1.45614 1.46367 1.48748 1.49219 1.50704 1.51358 1.53047 1.54095 1.55127 1.55617 1.56856 1.57362 1.58572 1.59771 1.62416 1.62969 1.63590 1.64252 1.65417 1.66170 1.66683 1.68900 1.70987 1.73486 1.73959 1.76439 1.77194 1.77516 1.79153 1.79961 1.82747 1.83269 1.85688 1.86450 1.87679 1.88431 1.89679 1.89750 1.90737 1.91481 1.91747 1.91825 1.92743 1.93809 1.94334 1.94972 1.96584 1.97837 1.98454 1.99839 2.00521 2.01375 2.02374 2.02950 2.04556 2.06494 2.07224 2.07575 2.08188 2.08937 2.10683 2.11634 2.13726 2.14781 2.18035 2.18763 2.20186 2.21484 2.22998 2.24361 2.27799 2.29062 2.33246 2.33920 2.34598 2.35996 2.39687 2.41679 2.43134 2.43313 2.44787 2.45243 2.46675 2.49589 2.52424 2.52730 2.54120 2.56648 2.57951 2.58268 2.65605 2.72167 2.73088 2.73973 2.76379 2.76780 2.77343 2.79043 2.79720 2.81314 2.82151 2.85481 2.86248 2.88082 2.89083 2.90098 2.93514 2.94240 2.95963 2.96392 3.01076 3.05083 3.07790 3.08839 3.09143 3.10564 3.10883 3.12268 3.13799 3.14246 3.14701 3.14906 3.15157 3.15501 3.15645 3.15764 3.16151 3.16434 3.18086 3.20257 3.20389 3.23493 3.26700 3.28259 3.28646 3.29072 3.30222 3.31390 3.34628 3.37157 3.40384 3.49488 3.53212 3.55315 3.56328 3.61112 3.64438 3.67345 3.67745 3.68782 3.72188 3.76125 3.77679 3.77961 3.79245 3.95218 3.95688 3.96418 4.01013 2-A. -3.89707344e+00 5.39318125e-01 5.32848991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.9054 1.3708 1.3544 10.0911 -113.5182 -125.0725 -132.9130 -9.0409 -12.7644 0.1952 10.3163 -1.2379 -9.0784 -9.0409 -12.7644 0.1952 -78.9683 12.7521 -21.2279 -39.8639 24.8441 44.2854 30.1291 -5.2442 1.1805 9.9221 -4403.7585 -2095.1878 -1131.5572 -139.2926 -175.4591 -119.7908 -81.4603 1.8102 -40.0216 -1027.5160 -1052.2020 -577.8008 -19.4623 0.9792 28.9658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1417.1019123 0.757775 0. 0.750044 6.083E-9 4.94E-6 7.0191846,0.2408366,-7.2600212,7.9398245,-8.589707,-0.1940533 C01 [X(C11H10B1F6N4O2)] 3.854808 0.8702934 -0.3808128 -0.000007165 0.000000154 0.000016514 0.000000606 0.000005576 -0.000007178 -0.000009582 -0.000001558 -0.000000056 0.000001006 -0.000000710 0.000002230 -0.000001383 -0.000001435 0.000001359 -0.000002353 -0.000001472 0.000001600 -0.000007432 -0.000001728 0.000001856 -0.000000518 -0.000000278 0.000002289 0.000003383 0.000000632 -0.000009949 -0.000002001 0.000001601 0.000006864 0.000000143 0.000000707 0.000003448 -0.000003525 -0.000000765 -0.000000903 0.000001198 -0.000000656 -0.000003816 0.000000065 0.000001442 -0.000002145 -0.000002308 0.000002244 0.000001668 0.000007889 -0.000001817 -0.000001809 0.000005166 0.000002449 -0.000009082 -0.000002013 0.000003986 -0.000008051 -0.000002364 0.000001847 0.000001982 0.000002125 -0.000004953 -0.000005819 0.000002229 -0.000003563 0.000001172 0.000001174 -0.000002526 0.000001055 0.000004351 0.000000985 0.000004537 0.000001628 0.000001346 -0.000002506 0.000007332 -0.000011478 0.000010497 -0.000000491 -0.000000395 -0.000002352 0.000007443 -0.000000520 0.000016917 -0.000003939 0.000001988 0.000011674 -0.000005516 -0.000000281 -0.000007156 0.000001930 0.000003590 -0.000000753 -0.000001046 0.000004056 -0.000011064 -0.000002562 0.000004185 -0.000002287 0.000002706 0.000002616 -0.000011080 0.000003826 -0.000005270 0.000000343 344.94471919999984 AuxInfo=1/0/N:19,20,1,2,18,28,27,3,32,33,34,29,30,31,23,25,17,16;4,12,7,9,11,10/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,17.2,18.2;1.3,3.3,4.3,5.1/rA:34nC3C3BC3HHC3HC3OO1CHHHN2N2C3C3C3HHNHNHCCFFFFFF/rB:s1;;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s2s3;s1s3;s3;;s19;s19;s20;s18s19;s23;s18s20;s25;s2;s1;s27;s27;s27;s28;s28;s28;/rC:-.8954,-.3712,-.3202;-1.2741,.9216,.2942;.7791,.9418,-.2671;2.4202,-2.9104,.13;1.333,-2.8558,.0398;2.9584,-3.583,-.5433;3.0784,-2.1521,1.0096;4.1699,-2.1563,1.0819;2.4113,-1.178,1.9157;1.1483,-1.4935,2.173;2.9675,-.195,2.3506;.3849,-.5748,2.9429;.529,.4528,2.5829;-.6626,-.8672,2.8174;.6753,-.6305,4.0023;-.2621,1.743,.3386;.3523,-.3732,-.6958;2.2716,1.3746,-.262;4.1573,2.4806,.205;4.5015,1.3051,-.39;4.773,3.2873,.5886;5.4759,.8886,-.6219;2.7838,2.4977,.262;2.1911,3.2049,.6853;3.3249,.6565,-.6781;3.2135,-.2865,-1.041;-2.6042,1.2723,.9148;-1.786,-1.5749,-.5068;-3.6267,.7888,.2013;-2.767,2.5855,1.0206;-2.7071,.7559,2.1521;-2.6648,-1.4,-1.4975;-2.4859,-1.8302,.6088;-1.0783,-2.6684,-.7906; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 96 C1[X(C11H10BF6N4O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.94471919999984 AuxInfo=1/0/N:19,20,1,2,18,28,27,3,32,33,34,29,30,31,23,25,17,16;4,12,7,9,11,10/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,17.2,18.2;1.3,3.3,4.3,5.1/rA:34nC3C3BC3HHC3HC3OO1CHHHN2N2C3C3C3HHNHNHCCFFFFFF/rB:s1;;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s2s3;s1s3;s3;;s19;s19;s20;s18s19;s23;s18s20;s25;s2;s1;s27;s27;s27;s28;s28;s28;/rC:-.8954,-.3712,-.3202;-1.2741,.9216,.2942;.7791,.9418,-.2671;2.4202,-2.9104,.13;1.333,-2.8558,.0398;2.9584,-3.583,-.5433;3.0784,-2.1521,1.0096;4.1699,-2.1563,1.0819;2.4113,-1.178,1.9157;1.1483,-1.4935,2.173;2.9675,-.195,2.3506;.3849,-.5748,2.9429;.529,.4528,2.5829;-.6626,-.8672,2.8174;.6753,-.6305,4.0023;-.2621,1.743,.3386;.3523,-.3732,-.6958;2.2716,1.3746,-.262;4.1573,2.4806,.205;4.5015,1.3051,-.39;4.773,3.2873,.5886;5.4759,.8886,-.6219;2.7838,2.4977,.262;2.1911,3.2049,.6853;3.3249,.6565,-.6781;3.2135,-.2865,-1.041;-2.6042,1.2723,.9148;-1.786,-1.5749,-.5068;-3.6267,.7888,.2013;-2.767,2.5855,1.0206;-2.7071,.7559,2.1521;-2.6648,-1.4,-1.4975;-2.4859,-1.8302,.6088;-1.0783,-2.6684,-.7906; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 0 0 1 1 2 1 2 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "13_adduct_COOMe_neutro.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 3 4 4 4 7 7 9 9 10 12 12 12 13 18 18 19 19 19 20 20 23 25 27 27 27 28 28 28 2 17 28 16 27 16 17 18 5 6 7 8 9 10 11 12 13 14 15 16 23 25 20 21 23 22 25 24 26 29 30 31 32 33 34 1.4806 1.3029 1.509 1.3042 1.5091 1.4467 1.4474 1.5541 1.0923 1.0933 1.3349 1.0939 1.4883 1.327 1.2103 1.4211 1.0984 1.0948 1.0998 2.7069 1.341 1.3409 1.3617 1.0849 1.3748 1.0848 1.3741 1.0151 1.0166 1.3373 1.3275 1.3447 1.3358 1.3414 1.3331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 17 1 1 16 16 16 17 5 5 6 4 4 8 7 7 10 9 10 10 10 13 13 14 12 2 2 3 1 3 3 23 20 20 21 19 19 22 18 18 19 18 18 20 2 2 2 29 29 30 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 10 12 12 12 12 12 12 13 16 16 16 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 17 28 28 16 27 27 17 18 18 6 7 7 8 9 9 10 11 11 12 13 14 15 14 15 15 16 3 13 13 3 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 29 30 31 30 31 31 32 33 34 33 34 34 111.4643 126.6434 121.8903 111.442 126.8027 121.5709 114.5167 122.3839 122.4913 118.0271 121.1147 120.8324 122.2353 123.5058 114.169 112.8908 122.9858 124.1156 117.5548 110.9009 106.2109 110.325 109.7424 109.1765 110.4584 132.7945 101.2661 87.4089 82.6945 101.2779 126.9639 127.1738 105.6515 130.7607 106.3437 122.8947 130.6897 106.4173 122.8926 110.7875 121.5621 127.5346 110.7795 121.4302 127.3416 111.7455 111.7638 110.8913 107.848 107.067 107.2884 112.0589 110.9104 111.5517 107.3672 107.3815 107.3313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 17 17 28 28 2 28 2 2 2 17 17 17 1 1 27 27 1 1 1 16 16 16 17 17 18 18 16 18 16 16 17 17 5 5 6 6 4 4 8 8 7 11 9 9 9 10 14 15 12 12 3 3 25 25 3 3 23 23 21 21 23 23 20 20 21 21 19 19 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 9 9 10 10 10 12 12 12 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 2 2 2 2 17 17 28 28 28 28 28 28 16 16 16 16 27 27 27 27 27 27 16 16 16 16 17 17 18 18 18 18 7 7 7 7 9 9 9 9 10 10 12 12 12 13 13 13 16 16 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 25 16 27 16 27 3 3 32 33 34 32 33 34 3 13 3 13 29 30 31 29 30 31 2 13 2 13 1 1 23 25 23 25 8 9 8 9 10 11 10 11 12 12 13 14 15 16 16 16 2 3 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 26 -1.2866 -176.3722 178.2069 3.1213 1.7288 -177.7925 74.4787 -45.4949 -165.0837 -106.0765 133.9498 14.3611 0.0801 -81.9412 175.4623 93.441 -40.7464 -161.7135 78.6239 144.6237 23.6567 -96.0059 1.0468 86.9172 -170.2131 -84.3426 -1.7898 169.4595 -0.7442 173.2096 -171.3103 2.6435 -176.9682 -0.6176 1.1491 177.4997 25.8428 -153.1794 -157.5403 23.4375 -175.1495 3.8598 45.9518 165.1335 -75.1402 70.7059 -46.3302 -167.5274 27.6723 -74.0383 173.7196 -2.6463 -1.2802 -177.6461 -173.5041 -0.6558 1.4818 174.3301 0.2317 179.9784 -179.4382 0.3085 0.6078 176.7026 -179.0944 -2.9996 -1.1318 -173.4531 178.6395 6.3182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00081 0.00205 0.00297 0.00356 0.00484 0.00735 0.00758 0.00856 0.00962 0.00983 0.01161 0.01270 0.01313 0.01553 0.01878 0.02126 0.02190 0.02547 0.03138 0.03456 0.03869 0.04311 0.04615 0.04755 0.05536 0.06216 0.06642 0.07693 0.07914 0.09865 0.10304 0.10336 0.10589 0.10744 0.10953 0.11312 0.12125 0.12643 0.12857 0.13076 0.13470 0.13816 0.14782 0.15343 0.16785 0.17817 0.18168 0.20715 0.21305 0.22028 0.22641 0.23339 0.24277 0.24673 0.24816 0.25217 0.25550 0.25900 0.26925 0.27916 0.28730 0.30744 0.32367 0.33896 0.34118 0.35326 0.35895 0.36269 0.36444 0.36775 0.36944 0.37485 0.37655 0.38409 0.38543 0.38669 0.38847 0.38929 0.40007 0.41427 0.43039 0.43315 0.46203 0.47082 0.47698 0.49576 0.50411 0.51815 0.53995 0.56153 0.56350 0.59574 0.64932 0.65244 0.73278 0.90693 Angle between quadratic step and forces= 69.44 degrees. 1 2 0.00040489 0.00000017 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.79797 2.46221 2.85161 2.46459 2.85169 2.73385 2.73528 2.93676 2.06410 2.06611 2.52258 2.06720 2.81244 2.50770 2.28705 2.68548 2.07570 2.06892 2.07831 5.11533 2.53414 2.53394 2.57328 2.05012 2.59800 2.05000 2.59659 1.91830 1.92109 2.52718 2.50853 2.54108 2.52427 2.53495 2.51916 1.94542 2.21034 2.12739 1.94503 2.21312 2.12181 1.99869 2.13600 2.13788 2.05996 2.11385 2.10892 2.13341 2.15558 1.99263 1.97032 2.14651 2.16623 2.05172 1.93559 1.85373 1.92553 1.91537 1.90549 1.92786 2.31770 1.76743 1.52557 1.44329 1.76763 2.21594 2.21960 1.84397 2.28220 1.85605 2.14492 2.28097 1.85733 2.14488 1.93361 2.12166 2.22590 1.93347 2.11936 2.22253 1.95033 1.95065 1.93542 1.88230 1.86867 1.87254 1.95580 1.93575 1.94694 1.87391 1.87416 1.87329 -0.02245 -3.07828 3.11030 0.05448 0.03017 -3.10306 1.29990 -0.79404 -2.88125 -1.85138 2.33787 0.25065 0.00140 -1.43014 3.06239 1.63085 -0.71116 -2.82243 1.37225 2.52416 0.41289 -1.67562 0.01827 1.51699 -2.97078 -1.47206 -0.03124 2.95763 -0.01299 3.02308 -2.98993 0.04614 -3.08868 -0.01078 0.02006 3.09795 0.45104 -2.67348 -2.74960 0.40906 -3.05694 0.06737 0.80201 2.88212 -1.31144 1.23405 -0.80861 -2.92390 0.48297 -1.29221 3.03198 -0.04619 -0.02234 -3.10051 -3.02822 -0.01145 0.02586 3.04263 0.00404 3.14122 -3.13179 0.00539 0.01061 3.08404 -3.12579 -0.05235 -0.01975 -3.02733 3.11785 0.11027 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00010 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00008 -0.00007 -0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00035 0.00000 -0.00048 -0.00009 -0.00001 0.00004 -0.00005 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00000 0.00001 -0.00006 0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00005 0.00029 0.00030 0.00006 -0.00027 0.00015 0.00015 0.00011 0.00053 0.00053 0.00049 0.00002 0.00022 0.00001 0.00020 -0.00073 -0.00071 -0.00074 -0.00072 -0.00069 -0.00072 0.00001 -0.00050 0.00017 -0.00034 -0.00005 -0.00019 0.00000 -0.00023 0.00016 -0.00007 -0.00001 -0.00005 0.00001 -0.00003 0.00015 0.00012 0.00011 0.00009 0.00026 0.00029 -0.00059 -0.00058 -0.00059 0.00047 0.00047 0.00047 -0.00003 -0.00010 -0.00017 -0.00020 0.00003 -0.00000 0.00014 0.00027 -0.00005 0.00008 -0.00003 -0.00007 0.00001 -0.00003 0.00000 0.00004 0.00004 0.00007 0.00005 -0.00009 0.00001 -0.00012 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00010 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00008 -0.00007 -0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00035 0.00000 -0.00048 -0.00009 -0.00001 0.00004 -0.00005 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00000 0.00001 -0.00006 0.00008 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00005 0.00029 0.00030 0.00006 -0.00027 0.00015 0.00015 0.00011 0.00053 0.00053 0.00049 0.00002 0.00022 0.00001 0.00020 -0.00073 -0.00071 -0.00074 -0.00072 -0.00069 -0.00072 0.00001 -0.00050 0.00017 -0.00034 -0.00005 -0.00019 0.00000 -0.00023 0.00016 -0.00007 -0.00001 -0.00005 0.00001 -0.00003 0.00015 0.00012 0.00011 0.00009 0.00026 0.00029 -0.00059 -0.00058 -0.00059 0.00047 0.00047 0.00047 -0.00003 -0.00010 -0.00017 -0.00020 0.00003 -0.00000 0.00014 0.00027 -0.00005 0.00008 -0.00003 -0.00007 0.00001 -0.00003 0.00000 0.00004 0.00004 0.00007 0.00005 -0.00009 0.00001 -0.00012 2.79797 2.46224 2.85161 2.46459 2.85170 2.73384 2.73526 2.93678 2.06410 2.06610 2.52258 2.06721 2.81243 2.50770 2.28705 2.68547 2.07569 2.06892 2.07831 5.11523 2.53414 2.53395 2.57328 2.05012 2.59800 2.05000 2.59658 1.91830 1.92109 2.52722 2.50853 2.54105 2.52429 2.53491 2.51918 1.94541 2.21042 2.12732 1.94503 2.21309 2.12184 1.99870 2.13603 2.13782 2.05996 2.11383 2.10894 2.13342 2.15556 1.99263 1.97029 2.14652 2.16624 2.05175 1.93556 1.85373 1.92555 1.91538 1.90549 1.92785 2.31806 1.76743 1.52510 1.44320 1.76763 2.21598 2.21955 1.84396 2.28220 1.85605 2.14492 2.28096 1.85733 2.14489 1.93360 2.12167 2.22589 1.93347 2.11935 2.22255 1.95029 1.95065 1.93545 1.88230 1.86867 1.87254 1.95574 1.93583 1.94693 1.87390 1.87416 1.87328 -0.02251 -3.07832 3.11059 0.05478 0.03023 -3.10334 1.30005 -0.79389 -2.88115 -1.85085 2.33840 0.25114 0.00142 -1.42993 3.06240 1.63105 -0.71189 -2.82314 1.37151 2.52344 0.41220 -1.67634 0.01828 1.51649 -2.97061 -1.47240 -0.03129 2.95743 -0.01299 3.02284 -2.98977 0.04607 -3.08869 -0.01083 0.02007 3.09793 0.45119 -2.67336 -2.74949 0.40915 -3.05667 0.06765 0.80142 2.88154 -1.31203 1.23452 -0.80814 -2.92343 0.48295 -1.29231 3.03181 -0.04639 -0.02231 -3.10051 -3.02808 -0.01117 0.02581 3.04272 0.00401 3.14114 -3.13178 0.00535 0.01061 3.08408 -3.12575 -0.05228 -0.01970 -3.02741 3.11786 0.11015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001586 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.641483e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 3 4 4 4 7 7 9 9 10 12 12 12 13 18 18 19 19 19 20 20 23 25 27 27 27 28 28 28 2 17 28 16 27 16 17 18 5 6 7 8 9 10 11 12 13 14 15 16 23 25 20 21 23 22 25 24 26 29 30 31 32 33 34 1.4806 1.3029 1.509 1.3042 1.5091 1.4467 1.4474 1.5541 1.0923 1.0933 1.3349 1.0939 1.4883 1.327 1.2103 1.4211 1.0984 1.0948 1.0998 2.7069 1.341 1.3409 1.3617 1.0849 1.3748 1.0848 1.3741 1.0151 1.0166 1.3373 1.3275 1.3447 1.3358 1.3414 1.3331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 17 1 1 16 16 16 17 5 5 6 4 4 8 7 7 10 9 10 10 10 13 13 14 12 2 2 3 1 3 3 23 20 20 21 19 19 22 18 18 19 18 18 20 2 2 2 29 29 30 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 10 12 12 12 12 12 12 13 16 16 16 17 18 18 18 19 19 19 20 20 20 23 23 23 25 25 25 27 27 27 27 27 27 28 28 28 28 28 28 17 28 28 16 27 27 17 18 18 6 7 7 8 9 9 10 11 11 12 13 14 15 14 15 15 16 3 13 13 3 23 25 25 21 23 23 22 25 25 19 24 24 20 26 26 29 30 31 30 31 31 32 33 34 33 34 34 111.4643 126.6434 121.8903 111.442 126.8027 121.5709 114.5167 122.3839 122.4913 118.0271 121.1147 120.8324 122.2353 123.5058 114.169 112.8908 122.9858 124.1156 117.5548 110.9009 106.2109 110.325 109.7424 109.1765 110.4584 132.7945 101.2661 87.4089 82.6945 101.2779 126.9639 127.1738 105.6515 130.7607 106.3437 122.8947 130.6897 106.4173 122.8926 110.7875 121.5621 127.5346 110.7795 121.4302 127.3416 111.7455 111.7638 110.8913 107.848 107.067 107.2884 112.0589 110.9104 111.5517 107.3672 107.3815 107.3313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 17 17 28 28 2 28 2 2 2 17 17 17 1 1 27 27 1 1 1 16 16 16 17 17 18 18 16 18 16 16 17 17 5 5 6 6 4 4 8 8 7 11 9 9 9 10 14 15 12 12 3 3 25 25 3 3 23 23 21 21 23 23 20 20 21 21 19 19 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 9 9 10 10 10 12 12 12 13 13 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 2 2 2 2 17 17 28 28 28 28 28 28 16 16 16 16 27 27 27 27 27 27 16 16 16 16 17 17 18 18 18 18 7 7 7 7 9 9 9 9 10 10 12 12 12 13 13 13 16 16 23 23 23 23 25 25 25 25 20 20 20 20 23 23 23 23 25 25 25 16 27 16 27 3 3 32 33 34 32 33 34 3 13 3 13 29 30 31 29 30 31 2 13 2 13 1 1 23 25 23 25 8 9 8 9 10 11 10 11 12 12 13 14 15 16 16 16 2 3 19 24 19 24 20 26 20 26 22 25 22 25 18 24 18 24 18 26 18 -1.2866 -176.3722 178.2069 3.1213 1.7288 -177.7925 74.4787 -45.4949 -165.0837 -106.0765 133.9498 14.3611 0.0801 -81.9412 175.4623 93.441 -40.7464 -161.7135 78.6239 144.6237 23.6567 -96.0059 1.0468 86.9172 -170.2131 -84.3426 -1.7898 169.4595 -0.7442 173.2096 -171.3103 2.6435 -176.9682 -0.6176 1.1491 177.4997 25.8428 -153.1794 -157.5403 23.4375 -175.1495 3.8598 45.9518 165.1335 -75.1402 70.7059 -46.3302 -167.5274 27.6723 -74.0383 173.7196 -2.6463 -1.2802 -177.6461 -173.5041 -0.6558 1.4818 174.3301 0.2317 179.9784 -179.4382 0.3085 0.6078 176.7026 -179.0944 -2.9996 -1.1318 -173.4531 178.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 410 A 386 A 386 670 410 90 89 2306.2006336759 34 34 34 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 -0.0304971025 0.000000 1.480619 0.000000 2.128482 2.128637 0.000000 4.200337 5.325300 4.205986 0.000000 3.356857 4.596794 3.850066 1.092273 0.000000 5.021614 6.237524 5.029855 1.093336 1.873699 0.000000 4.553074 5.376212 4.060700 1.334893 2.117055 2.115037 0.000000 5.550570 6.303228 4.787010 2.129881 3.102129 2.478859 1.093916 0.000000 4.072402 4.540941 3.452935 2.488032 2.738049 3.482866 1.488277 2.178249 0.000000 3.413468 3.902603 3.467128 2.792689 2.537756 3.875650 2.347844 3.280190 1.327016 0.000000 4.699538 4.844248 3.596375 3.550229 3.884731 4.455716 2.375063 2.627128 1.210252 2.242143 0.000000 3.511223 3.465195 3.572139 4.184478 3.811779 5.275009 3.671540 4.504457 2.350579 1.421094 2.676728 0.000000 3.337037 2.951125 2.902478 4.572175 4.249798 5.653600 3.969938 4.724019 2.578348 2.083208 2.533761 1.098411 0.000000 3.185067 3.152825 3.855570 4.571681 3.956208 5.637489 4.349016 5.294003 3.218494 2.021597 3.721247 1.094826 1.793763 0.000000 4.606271 4.467538 4.550913 4.820486 4.591860 5.881494 4.128690 4.802975 2.768967 2.077207 2.858698 1.099793 1.791556 1.802751 0.000000 2.303256 1.304204 1.446693 5.375177 4.876789 6.286165 5.175066 5.949740 4.262279 3.978584 4.270162 3.545962 2.706915 3.621937 4.464861 0.000000 1.302947 2.302554 1.447446 3.375717 2.768834 4.137367 3.674860 4.573141 3.421634 3.180954 4.018899 3.644484 3.385784 3.690076 4.716186 2.434312 0.000000 3.616769 3.617604 1.554068 4.305451 4.343810 5.012836 3.834804 4.228048 3.358257 3.926441 3.126250 4.199025 3.461224 4.808177 4.975252 2.629892 2.631898 0.000000 5.825598 5.651417 3.742078 5.664451 6.039974 6.226130 4.824275 4.719055 4.400006 5.359101 3.630084 5.573355 4.788564 6.423687 6.018499 4.482485 4.840829 2.235396 0.000000 5.651611 5.828620 3.742121 4.730001 5.247635 5.128212 3.992103 3.775934 3.981336 5.064074 3.480530 5.620384 5.034393 6.455577 6.138291 4.838830 4.486217 2.234586 1.361719 0.000000 6.807377 6.500053 4.710095 6.645090 7.062037 7.195471 5.712806 5.499005 5.222756 6.205168 4.300028 6.301877 5.479280 7.195360 6.617656 5.272501 5.881447 3.261696 1.084878 2.227173 0.000000 6.501599 6.811985 4.710512 4.933044 5.623351 5.132153 4.201902 3.725546 4.483526 5.675715 4.037556 6.384967 5.910383 7.252117 6.836438 5.880248 5.277206 3.260829 2.226490 1.084811 2.777294 0.000000 4.701651 4.353350 2.592240 5.421947 5.551095 6.136317 4.718794 4.924754 4.047776 4.717657 3.412706 4.731012 3.827804 5.452577 5.312375 3.138895 3.882227 1.341007 1.374803 2.190428 2.164971 3.258589 0.000000 4.829646 4.168230 2.832401 6.144712 6.155086 6.940717 5.439677 5.728410 4.557640 5.037383 3.864586 4.758730 3.733262 5.410342 5.292495 2.876692 4.253385 2.062480 2.149664 3.178544 2.585012 4.226591 1.015121 0.000000 4.358287 4.708121 2.594499 3.767540 4.101178 4.257475 3.285965 3.423916 3.305718 4.181905 3.166272 4.824019 4.300264 5.517261 5.530126 3.883365 3.145953 1.340904 2.190881 1.374057 3.259183 2.164215 2.136950 3.104555 0.000000 4.172441 4.835380 2.834431 2.980846 3.362441 3.343610 2.775610 2.986230 3.190725 4.006439 3.401740 4.894478 4.570120 5.499896 5.656476 4.254649 2.883255 2.062318 3.178096 2.148507 4.226073 2.583588 3.103952 4.026808 1.016597 0.000000 2.673289 1.509052 3.598982 6.584476 5.771353 7.526113 6.635315 7.594155 5.671112 4.828442 5.937877 4.057142 3.642963 3.459396 4.889619 2.457439 3.747330 5.016889 6.905156 7.224556 7.654366 8.233876 5.563976 5.175167 6.170119 6.332498 0.000000 1.509007 2.671385 3.601530 4.458788 3.415786 5.151959 5.127835 6.191481 4.862503 3.974648 5.715307 4.196904 4.360908 3.579539 5.223168 3.747798 2.460120 5.022372 7.230263 6.916714 8.237809 7.669243 6.169318 6.331284 5.579426 5.190408 3.285919 0.000000 3.012946 2.358182 4.433268 7.088981 6.156923 7.939150 7.366159 8.380661 6.577648 5.647717 7.005063 5.046719 4.801555 4.286270 5.913441 3.500033 4.241156 5.945472 7.965739 8.166028 8.771991 9.140317 6.634651 6.318150 7.008256 7.034769 1.337325 3.078427 0.000000 3.747370 2.350506 4.115144 7.609502 6.883280 8.560128 7.524175 8.402847 6.463738 5.770203 6.510302 4.859796 4.225214 4.424724 5.575138 2.729333 4.629220 5.338447 6.972891 7.513951 7.584852 8.574517 5.603008 5.007840 6.611887 6.947267 1.327458 4.539232 2.153784 0.000000 3.265722 2.352152 4.247435 6.619648 5.816226 7.628172 6.575239 7.544476 5.476718 4.463676 5.757180 3.457924 3.278730 2.693933 4.097084 3.200210 4.329575 5.567662 7.340681 7.663411 8.050123 8.641452 6.062693 5.669366 6.663684 6.807065 1.344683 3.653881 2.156887 2.152037 0.000000 2.361243 3.245637 4.342585 5.548547 4.523804 6.106991 6.311481 7.344221 6.120982 5.293440 6.926936 5.449719 5.503025 4.786537 6.480405 4.361550 3.286294 5.795965 8.031085 7.739485 9.035658 8.501451 6.926398 7.039135 6.385681 6.000175 3.600617 1.335788 2.932958 4.715517 4.239028 0.000000 2.349785 3.023212 4.371629 5.046288 3.994874 5.834296 5.587913 6.680487 5.110389 3.970783 5.953750 3.907165 4.266044 3.021522 4.790395 4.217398 3.446726 5.801990 7.929534 7.723403 8.881452 8.502706 6.827917 6.872573 6.450165 6.130857 3.119868 1.341439 2.885606 4.443816 3.019742 2.157202 0.000000 2.352042 3.755455 4.093619 3.625659 2.557181 4.146370 4.559093 5.595730 4.660843 3.888579 5.688032 4.523691 4.868936 4.053985 5.495435 4.626279 2.706244 5.277101 7.410488 6.861771 8.462303 7.459115 6.535515 6.882097 5.518720 4.914863 4.557003 1.333080 4.407997 5.808271 4.799836 2.150661 2.154526 0.000000 C11H10BF6N4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.94471919999984 AuxInfo=1/0/N:19,20,1,2,18,28,27,3,32,33,34,29,30,31,23,25,17,16;4,12,7,9,11,10/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,17.2,18.2;1.3,3.3,4.3,5.1/rA:34nC3C3BC3HHC3HC3OO1CHHHN2N2C3C3C3HHNHNHCCFFFFFF/rB:s1;;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s2s3;s1s3;s3;;s19;s19;s20;s18s19;s23;s18s20;s25;s2;s1;s27;s27;s27;s28;s28;s28;/rC:1.1819,-.3133,.7687;1.4428,1.0433,.2361;-.5885,.8656,.8468;-1.9422,-3.0676,.2244;-.8601,-2.9345,.2918;-2.4075,-3.8238,.8624;-2.6818,-2.3059,-.5847;-3.7715,-2.3903,-.6308;-2.1179,-1.2241,-1.4372;-.8426,-1.4221,-1.746;-2.7599,-.2606,-1.7896;-.1744,-.3972,-2.4689;-.3858,.5897,-2.0354;.8956,-.6147,-2.3891;-.4907,-.4043,-3.5222;.3703,1.7844,.2729;-.0503,-.4378,1.1732;-2.1093,1.18,.9076;-4.0866,2.1642,.5636;-4.3226,.9283,1.0842;-4.773,2.9442,.2516;-5.2552,.4223,1.3103;-2.7207,2.2923,.4749;-2.1963,3.0703,.0872;-3.092,.3556,1.2983;-2.8984,-.598,1.5925;2.7235,1.5376,-.3907;2.1668,-1.4536,.8502;3.8004,1.0886,.2628;2.7825,2.8636,-.4095;2.8291,1.1148,-1.6628;3.0584,-1.2774,1.8292;2.851,-1.5782,-.2969;1.5532,-2.6156,1.0748; 0.3492932 0.1846639 0.1563510 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= 408 408 408 408 408 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1417.10191234488 -1417.10191234 1 0.7578 1.406268207551e+03 -7.945898517506e+03 2.816358261036e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572517858 LenY= 1572349317 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. 0.7578 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10273 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.31D-14 1.00D-09 XBig12= 1.99D+02 5.70D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.31D-14 1.00D-09 XBig12= 2.68D+01 9.69D-01. 102 vectors produced by pass 2 Test12= 5.31D-14 1.00D-09 XBig12= 1.21D+00 3.29D-01. 102 vectors produced by pass 3 Test12= 5.31D-14 1.00D-09 XBig12= 3.09D-02 3.82D-02. 102 vectors produced by pass 4 Test12= 5.31D-14 1.00D-09 XBig12= 6.07D-04 4.49D-03. 102 vectors produced by pass 5 Test12= 5.31D-14 1.00D-09 XBig12= 7.95D-06 3.05D-04. 102 vectors produced by pass 6 Test12= 5.31D-14 1.00D-09 XBig12= 8.09D-08 2.82D-05. 86 vectors produced by pass 7 Test12= 5.31D-14 1.00D-09 XBig12= 8.67D-10 2.86D-06. 21 vectors produced by pass 8 Test12= 5.31D-14 1.00D-09 XBig12= 7.84D-12 2.26D-07. 3 vectors produced by pass 9 Test12= 5.31D-14 1.00D-09 XBig12= 6.40D-14 2.18D-08. 1 vectors produced by pass 10 Test12= 5.31D-14 1.00D-09 XBig12= 7.22D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 825 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.209 -15.066 148.442 -9.891 -17.883 113.159 213.482 -17.745 177.350 -4.357 -26.528 136.000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C B C H H C H C O O C H H H N N C C C H H N H N H C C F F F F F F 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 0.03305 0.03448 0.04284 -0.00015 0.00000 -0.00000 0.00024 -0.00000 -0.00000 0.00067 0.00125 0.00075 -0.00007 0.00020 0.00001 -0.01466 -0.01361 -0.03198 -0.00034 -0.00009 -0.00030 -0.00032 0.01961 -0.00100 0.01925 -0.00096 -0.01681 -0.01635 0.00840 0.00058 0.01641 0.01610 0.01058 -0.00025 37.15975 38.76224 61.45318 -0.16867 0.01498 -0.00482 0.27147 -0.01252 -0.00289 -0.40452 -0.76031 0.84512 -0.32752 0.88538 0.06448 -4.73689 -4.39730 -35.95192 -0.38247 -0.10416 -1.35387 -1.42364 6.33561 -4.46937 6.22124 -4.27937 -18.89220 -18.37888 35.32915 2.43708 69.04429 67.73696 44.52680 -1.05391 13.25952 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Gaussian 16 23-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H10BF6N4O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.94471919999984 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chk=13_adduct_COOMe_neutro.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 11 12 1 1 12 1 12 16 16 12 1 1 1 14 14 12 12 12 1 1 14 1 14 1 12 12 19 19 19 19 19 19 12.0000000 12.0000000 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 0 0 3 0 1 1 0 1 0 0 0 0 1 1 1 2 2 0 0 0 1 1 2 1 2 1 0 0 1 1 1 1 1 1 3.6000000 3.6000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "13_adduct_COOMe_neutro.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1014 A 884 A 884 1394 1014 90 89 2306.2006336759 34 34 34 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 -0.0304971025 0.000000 1.480619 0.000000 2.128482 2.128637 0.000000 4.200337 5.325300 4.205986 0.000000 3.356857 4.596794 3.850066 1.092273 0.000000 5.021614 6.237524 5.029855 1.093336 1.873699 0.000000 4.553074 5.376212 4.060700 1.334893 2.117055 2.115037 0.000000 5.550570 6.303228 4.787010 2.129881 3.102129 2.478859 1.093916 0.000000 4.072402 4.540941 3.452935 2.488032 2.738049 3.482866 1.488277 2.178249 0.000000 3.413468 3.902603 3.467128 2.792689 2.537756 3.875650 2.347844 3.280190 1.327016 0.000000 4.699538 4.844248 3.596375 3.550229 3.884731 4.455716 2.375063 2.627128 1.210252 2.242143 0.000000 3.511223 3.465195 3.572139 4.184478 3.811779 5.275009 3.671540 4.504457 2.350579 1.421094 2.676728 0.000000 3.337037 2.951125 2.902478 4.572175 4.249798 5.653600 3.969938 4.724019 2.578348 2.083208 2.533761 1.098411 0.000000 3.185067 3.152825 3.855570 4.571681 3.956208 5.637489 4.349016 5.294003 3.218494 2.021597 3.721247 1.094826 1.793763 0.000000 4.606271 4.467538 4.550913 4.820486 4.591860 5.881494 4.128690 4.802975 2.768967 2.077207 2.858698 1.099793 1.791556 1.802751 0.000000 2.303256 1.304204 1.446693 5.375177 4.876789 6.286165 5.175066 5.949740 4.262279 3.978584 4.270162 3.545962 2.706915 3.621937 4.464861 0.000000 1.302947 2.302554 1.447446 3.375717 2.768834 4.137367 3.674860 4.573141 3.421634 3.180954 4.018899 3.644484 3.385784 3.690076 4.716186 2.434312 0.000000 3.616769 3.617604 1.554068 4.305451 4.343810 5.012836 3.834804 4.228048 3.358257 3.926441 3.126250 4.199025 3.461224 4.808177 4.975252 2.629892 2.631898 0.000000 5.825598 5.651417 3.742078 5.664451 6.039974 6.226130 4.824275 4.719055 4.400006 5.359101 3.630084 5.573355 4.788564 6.423687 6.018499 4.482485 4.840829 2.235396 0.000000 5.651611 5.828620 3.742121 4.730001 5.247635 5.128212 3.992103 3.775934 3.981336 5.064074 3.480530 5.620384 5.034393 6.455577 6.138291 4.838830 4.486217 2.234586 1.361719 0.000000 6.807377 6.500053 4.710095 6.645090 7.062037 7.195471 5.712806 5.499005 5.222756 6.205168 4.300028 6.301877 5.479280 7.195360 6.617656 5.272501 5.881447 3.261696 1.084878 2.227173 0.000000 6.501599 6.811985 4.710512 4.933044 5.623351 5.132153 4.201902 3.725546 4.483526 5.675715 4.037556 6.384967 5.910383 7.252117 6.836438 5.880248 5.277206 3.260829 2.226490 1.084811 2.777294 0.000000 4.701651 4.353350 2.592240 5.421947 5.551095 6.136317 4.718794 4.924754 4.047776 4.717657 3.412706 4.731012 3.827804 5.452577 5.312375 3.138895 3.882227 1.341007 1.374803 2.190428 2.164971 3.258589 0.000000 4.829646 4.168230 2.832401 6.144712 6.155086 6.940717 5.439677 5.728410 4.557640 5.037383 3.864586 4.758730 3.733262 5.410342 5.292495 2.876692 4.253385 2.062480 2.149664 3.178544 2.585012 4.226591 1.015121 0.000000 4.358287 4.708121 2.594499 3.767540 4.101178 4.257475 3.285965 3.423916 3.305718 4.181905 3.166272 4.824019 4.300264 5.517261 5.530126 3.883365 3.145953 1.340904 2.190881 1.374057 3.259183 2.164215 2.136950 3.104555 0.000000 4.172441 4.835380 2.834431 2.980846 3.362441 3.343610 2.775610 2.986230 3.190725 4.006439 3.401740 4.894478 4.570120 5.499896 5.656476 4.254649 2.883255 2.062318 3.178096 2.148507 4.226073 2.583588 3.103952 4.026808 1.016597 0.000000 2.673289 1.509052 3.598982 6.584476 5.771353 7.526113 6.635315 7.594155 5.671112 4.828442 5.937877 4.057142 3.642963 3.459396 4.889619 2.457439 3.747330 5.016889 6.905156 7.224556 7.654366 8.233876 5.563976 5.175167 6.170119 6.332498 0.000000 1.509007 2.671385 3.601530 4.458788 3.415786 5.151959 5.127835 6.191481 4.862503 3.974648 5.715307 4.196904 4.360908 3.579539 5.223168 3.747798 2.460120 5.022372 7.230263 6.916714 8.237809 7.669243 6.169318 6.331284 5.579426 5.190408 3.285919 0.000000 3.012946 2.358182 4.433268 7.088981 6.156923 7.939150 7.366159 8.380661 6.577648 5.647717 7.005063 5.046719 4.801555 4.286270 5.913441 3.500033 4.241156 5.945472 7.965739 8.166028 8.771991 9.140317 6.634651 6.318150 7.008256 7.034769 1.337325 3.078427 0.000000 3.747370 2.350506 4.115144 7.609502 6.883280 8.560128 7.524175 8.402847 6.463738 5.770203 6.510302 4.859796 4.225214 4.424724 5.575138 2.729333 4.629220 5.338447 6.972891 7.513951 7.584852 8.574517 5.603008 5.007840 6.611887 6.947267 1.327458 4.539232 2.153784 0.000000 3.265722 2.352152 4.247435 6.619648 5.816226 7.628172 6.575239 7.544476 5.476718 4.463676 5.757180 3.457924 3.278730 2.693933 4.097084 3.200210 4.329575 5.567662 7.340681 7.663411 8.050123 8.641452 6.062693 5.669366 6.663684 6.807065 1.344683 3.653881 2.156887 2.152037 0.000000 2.361243 3.245637 4.342585 5.548547 4.523804 6.106991 6.311481 7.344221 6.120982 5.293440 6.926936 5.449719 5.503025 4.786537 6.480405 4.361550 3.286294 5.795965 8.031085 7.739485 9.035658 8.501451 6.926398 7.039135 6.385681 6.000175 3.600617 1.335788 2.932958 4.715517 4.239028 0.000000 2.349785 3.023212 4.371629 5.046288 3.994874 5.834296 5.587913 6.680487 5.110389 3.970783 5.953750 3.907165 4.266044 3.021522 4.790395 4.217398 3.446726 5.801990 7.929534 7.723403 8.881452 8.502706 6.827917 6.872573 6.450165 6.130857 3.119868 1.341439 2.885606 4.443816 3.019742 2.157202 0.000000 2.352042 3.755455 4.093619 3.625659 2.557181 4.146370 4.559093 5.595730 4.660843 3.888579 5.688032 4.523691 4.868936 4.053985 5.495435 4.626279 2.706244 5.277101 7.410488 6.861771 8.462303 7.459115 6.535515 6.882097 5.518720 4.914863 4.557003 1.333080 4.407997 5.808271 4.799836 2.150661 2.154526 0.000000 C11H10BF6N4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.94471919999984 AuxInfo=1/0/N:19,20,1,2,18,28,27,3,32,33,34,29,30,31,23,25,17,16;4,12,7,9,11,10/E:(1,2)(3,4)(6,7)(9,10,11,12,13,14)(15,16)(17,18);/CRV:1.3,2.3,3.3,4.3,5.3,17.2,18.2;1.3,3.3,4.3,5.1/rA:34nC3C3BC3HHC3HC3OO1CHHHN2N2C3C3C3HHNHNHCCFFFFFF/rB:s1;;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s2s3;s1s3;s3;;s19;s19;s20;s18s19;s23;s18s20;s25;s2;s1;s27;s27;s27;s28;s28;s28;/rC:1.1819,-.3133,.7687;1.4428,1.0433,.2361;-.5885,.8656,.8468;-1.9422,-3.0676,.2244;-.8601,-2.9345,.2918;-2.4075,-3.8238,.8624;-2.6818,-2.3059,-.5847;-3.7715,-2.3903,-.6308;-2.1179,-1.2241,-1.4372;-.8426,-1.4221,-1.746;-2.7599,-.2606,-1.7896;-.1744,-.3972,-2.4689;-.3858,.5897,-2.0354;.8956,-.6147,-2.3891;-.4907,-.4043,-3.5222;.3703,1.7844,.2729;-.0503,-.4378,1.1732;-2.1093,1.18,.9076;-4.0866,2.1642,.5636;-4.3226,.9283,1.0842;-4.773,2.9442,.2516;-5.2552,.4223,1.3103;-2.7207,2.2923,.4749;-2.1963,3.0703,.0872;-3.092,.3556,1.2983;-2.8984,-.598,1.5925;2.7235,1.5376,-.3907;2.1668,-1.4536,.8502;3.8004,1.0886,.2628;2.7825,2.8636,-.4095;2.8291,1.1148,-1.6628;3.0584,-1.2774,1.8292;2.851,-1.5782,-.2969;1.5532,-2.6156,1.0748; 0.3492932 0.1846639 0.1563510 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= 1002 1002 1002 1002 1002 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1418.01618301471 -1418.19029898523 -0.174115970519 -1418.72597641881 -0.535677433576 -1418.72721275826 -0.001236339448 -1418.72725461506 -0.000041856805 -1418.72728020427 -0.000025589207 -1418.72728177038 -0.000001566106 -1418.72728244737 -0.000000676999 -1418.72728262668 -0.000000179307 -1418.72728270724 -0.000000080556 -1418.72728272292 -0.000000015686 -1418.72728272569 -0.000000002768 -1418.72728272607 -0.000000000378 -1418.72728272616 -0.000000000093 -1418.72728272620 -0.000000000035 -1418.72728273 15 0.7581 1.412964384195e+03 -7.955208993751e+03 2.817347190257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570786146 LenY= 1569756936 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. 0.7581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C B C H H C H C O O C H H H N N C C C H H N H N H C C F F F F F F 13 13 11 13 1 1 13 1 13 17 17 13 1 1 1 14 14 13 13 13 1 1 14 1 14 1 13 13 19 19 19 19 19 19 0.00573 0.00620 0.00995 -0.00011 0.00000 -0.00000 0.00018 -0.00000 -0.00002 0.00049 0.00055 0.00022 -0.00010 0.00024 0.00002 -0.01021 -0.00978 -0.02164 -0.00159 -0.00153 -0.00033 -0.00034 0.00842 -0.00098 0.00845 -0.00094 -0.01325 -0.01294 0.00594 0.00011 0.01145 0.01146 0.00755 -0.00040 6.44697 6.97031 14.27117 -0.12190 0.01924 -0.00754 0.20652 -0.00811 -0.02086 -0.29858 -0.33143 0.24413 -0.42501 1.08725 0.10590 -3.30017 -3.16102 -24.33205 -1.78963 -1.71721 -1.46015 -1.50674 2.71902 -4.36101 2.72987 -4.18563 -14.89523 -14.54822 24.98317 0.44830 48.18284 48.22494 31.77348 -1.66341 2.30044 2.48718 5.09231 -0.04350 0.00687 -0.00269 0.07369 -0.00289 -0.00744 -0.10654 -0.11826 0.08711 -0.15166 0.38796 0.03779 -1.17758 -1.12793 -8.68228 -0.63858 -0.61274 -0.52102 -0.53764 0.97021 -1.55612 0.97408 -1.49354 -5.31499 -5.19117 8.91462 0.15996 17.19284 17.20786 11.33757 -0.59355 2.15048 2.32504 4.76035 -0.04066 0.00642 -0.00251 0.06889 -0.00270 -0.00696 -0.09960 -0.11055 0.08143 -0.14177 0.36267 0.03533 -1.10082 -1.05440 -8.11630 -0.59696 -0.57280 -0.48705 -0.50260 0.90697 -1.45467 0.91059 -1.39618 -4.96852 -4.85276 8.33349 0.14954 16.07207 16.08611 10.59849 -0.55485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.118560 -0.113337 -0.101027 -0.000234 -0.001138 -0.000212 0.000140 0.000453 0.000340 -0.002562 0.002290 -0.000373 -0.002822 -0.002138 -0.001165 -0.030952 -0.030647 0.024616 -0.008523 -0.008671 0.000520 0.002223 -0.068675 -0.001235 -0.065652 -0.001940 -0.000841 -0.004366 0.030470 -0.009314 0.018899 0.029061 0.037724 -0.005771 -0.111040 -0.110416 -0.070655 0.001789 0.003357 0.001166 0.001275 0.000350 -0.000327 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-23T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1418.7272827 S2=0.758106 S2-1=0. S2A=0.750048 RMSD=5.362e-09 Dipole=3.8625237,0.7978791,-0.3922303 Quadrupole=7.2084526,0.3228184,-7.5312711,7.8886194,-8.6871269,-0.3051138 PG=C01 [X(C11H10B1F6N4O2)] 0 -0.8953514167 -0.3711863759 -0.3201940441 0 -1.2741192266 0.9215941261 0.294205877 0 0.7790675968 0.9418026636 -0.267141726 0 2.4201573571 -2.9103976165 0.1299626592 0 1.3329773583 -2.8558211562 0.0398491348 0 2.9583546391 -3.5830030228 -0.5433352393 0 3.0783526233 -2.1521417101 1.0096029804 0 4.1698696908 -2.1562638192 1.0818989892 0 2.4113290994 -1.1779906767 1.9157368763 0 1.1482855975 -1.4934798718 2.1729506979 0 2.9675070836 -0.1949827654 2.3505611004 0 0.3849373148 -0.5748314099 2.9429450041 0 0.5290074639 0.4528464335 2.5829055795 0 -0.6626204528 -0.8672399451 2.8173872996 0 0.6752727949 -0.6305342234 4.0022598478 0 -0.2620935921 1.743044757 0.3385933908 0 0.3522781317 -0.3731861573 -0.6958095438 0 2.2716452459 1.3745989281 -0.2620295082 0 4.157279069 2.4805931704 0.2050431207 0 4.5014822515 1.3051257499 -0.3900013866 0 4.7729977168 3.2872621008 0.588626452 0 5.4758962074 0.8885516231 -0.6219460791 0 2.7837628213 2.4977319384 0.2619995913 0 2.1911077056 3.2048814113 0.6852836248 0 3.3248867637 0.656524827 -0.6780514171 0 3.213477521 -0.2865004713 -1.0410402505 0 -2.6041971015 1.2723346224 0.9147790764 0 -1.7860101276 -1.5749319999 -0.5068067801 0 -3.626723561 0.788763514 0.2013114826 0 -2.7669573074 2.5855194019 1.0206129623 0 -2.7071326775 0.7559013779 2.1520638159 0 -2.6647672061 -1.4000338366 -1.4975263078 0 -2.4858609762 -1.8302326891 0.6087595101 0 -1.0783261879 -2.6684291982 -0.7906177003