Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 107 108 438 (5D, 7F) def2SVP 114 114 C1[X(C10H14BF9O5P)] C1[X(C10H14BF9O5P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 412.87438979999973 0 2 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,32,34,33/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3,4.3,5.1/rA:40nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHC3OO1CHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s28;s32;s32;s33;s35;s35;s35;s26;s26;/rC:.9577,.731,.4788;.3075,-.731,.3031;.1918,1.6703,-.5911;2.3221,.6492,-.4175;-.8263,2.5716,-.2292;-1.7177,2.3672,-.8338;-1.0963,2.484,.8351;.024,-1.2732,-.966;-.8036,-.7277,-1.4418;.9137,-1.2598,-1.6137;3.5665,.2996,.1258;4.342,.7243,-.5249;3.6988,.6907,1.1488;3.7625,-1.2077,.1705;-.3441,3.9861,-.4814;-.3972,-2.7133,-.7686;5.0239,-1.4808,.5048;3.5137,-1.7687,-1.0147;2.9623,-1.784,1.0659;.7636,4.2546,.2124;-.0778,4.2001,-1.7682;-1.2902,4.8507,-.1054;.5712,-3.4509,-.2365;-.7201,-3.2395,-1.9526;-1.4663,-2.8119,.0278;1.0361,1.2268,2.2356;-5.4869,-1.9444,-.1351;-4.5815,-1.0858,-.6047;-5.4614,-2.2756,.9055;-6.2744,-2.3407,-.78;-4.5872,-.7484,-1.6438;-3.4771,-.5182,.2072;-3.5095,-.8852,1.4805;-2.6265,.2116,-.256;-2.4391,-.4459,2.3076;-2.4032,.6525,2.3508;-2.6387,-.8519,3.3046;-1.4816,-.8207,1.9242;.7512,.3921,3.0525;1.4012,2.3547,2.4471; /usr/local/CompChem/Gaussian/g16/g16 Output=3fos_COOMe_add1.log chk=3fos_COOMe_add1.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 35 36 37 38 39 40 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 12 12 1 1 1 12 16 16 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 0 0 1 1 1 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 4 5 5 5 6 8 8 8 9 11 11 11 14 14 14 15 15 15 16 16 16 26 26 27 27 27 28 28 32 32 33 35 35 35 2 3 4 26 8 38 5 11 6 7 15 34 9 10 16 34 12 13 14 17 18 19 20 21 22 23 24 25 39 40 28 29 30 31 32 33 34 35 36 37 38 1.6097 1.6166 1.6345 1.8271 1.4089 2.4159 1.4071 1.4021 1.0963 1.1014 1.5156 2.4097 1.0995 1.1006 1.5134 2.3688 1.0978 1.1032 1.5206 1.3332 1.3347 1.3319 1.3343 1.3314 1.3356 1.3286 1.3352 1.3367 1.2021 1.2042 1.3332 1.0923 1.0923 1.0924 1.4836 1.3255 1.2127 1.4223 1.0998 1.0949 1.0973 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 8 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 8 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 39 28 28 29 27 27 31 28 28 33 32 6 6 9 33 33 33 36 36 37 2 1 1 1 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 27 27 28 28 28 32 32 32 33 34 34 34 35 35 35 35 35 35 38 3 4 26 4 26 26 8 38 38 5 11 6 7 15 7 15 15 34 9 10 16 10 16 16 34 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 39 40 40 29 30 30 31 32 32 33 34 34 35 9 32 32 36 37 38 37 38 38 35 105.3129 103.407 111.6359 93.5338 119.937 120.3332 121.9458 105.0474 116.1772 123.0041 122.7405 109.0887 112.0216 108.9545 108.5857 109.9315 108.2427 109.9488 110.5075 111.2733 107.7436 110.3535 108.6012 108.2589 124.0103 107.5085 112.1712 111.895 109.1385 108.0477 107.9775 109.4154 111.5024 111.7915 108.2284 108.1315 107.6448 111.43 111.9938 109.3845 107.7071 108.1449 108.045 112.1869 109.0691 111.7468 108.2168 107.6591 107.8084 117.0528 115.849 127.0733 120.9995 121.0155 117.9846 122.0293 123.995 113.9707 113.6755 122.9109 123.4136 117.0446 86.817 153.4402 119.4921 110.8447 106.1302 110.3653 109.9096 109.0486 110.5211 150.2139 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|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 3 4 4 26 26 2 4 26 2 3 26 2 2 3 3 4 4 1 1 1 38 38 38 1 8 1 1 1 1 1 1 3 7 15 3 3 3 6 6 6 7 7 7 5 5 2 10 16 2 2 2 9 9 9 10 10 10 8 8 4 4 4 12 12 12 13 13 13 29 29 30 30 27 27 31 31 28 34 28 28 33 33 32 32 32 33 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 11 11 11 11 11 11 11 27 27 27 27 28 28 28 28 32 32 32 32 32 32 33 33 33 35 35 35 2 2 2 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 8 8 8 8 8 8 38 38 5 5 5 11 11 11 6 6 6 15 15 15 15 15 15 15 15 15 34 34 9 9 9 16 16 16 16 16 16 16 16 16 34 34 14 14 14 14 14 14 14 14 14 28 28 28 28 32 32 32 32 33 33 34 34 34 34 35 35 35 38 38 38 8 38 8 38 8 38 5 5 5 11 11 11 39 40 39 40 39 40 9 10 16 9 10 16 35 35 6 7 15 12 13 14 34 34 34 20 21 22 20 21 22 20 21 22 9 32 34 34 34 23 24 25 23 24 25 23 24 25 6 32 17 18 19 17 18 19 17 18 19 31 32 31 32 33 34 33 34 35 35 6 9 6 9 36 37 38 2 2 2 42.063 -92.8458 -55.4623 169.629 173.7638 38.8551 102.4034 -152.6589 -24.3821 -93.4296 159.9084 31.9246 7.9452 -173.7403 131.7439 -49.9416 -113.4608 64.8537 -69.0128 53.9523 172.4809 61.3362 -175.6987 -57.17 62.5415 -75.4182 -125.8139 -5.5636 114.1686 -155.9705 -35.985 85.5467 66.7931 -55.5487 -173.7937 -58.7515 61.9734 -178.2733 -178.2466 -57.5217 62.2316 63.2968 -175.9783 -56.225 -74.1232 113.3623 -33.868 -157.3668 84.1142 -62.3774 177.7422 58.6462 177.9005 58.0201 -61.0759 58.0672 -61.8132 179.0908 110.8609 -72.9763 170.8541 51.1625 -69.3925 52.692 -66.9995 172.4455 -65.2286 175.0799 54.5249 179.5934 0.4596 -0.1878 -179.3215 -3.5816 176.3629 177.222 -2.8334 176.4016 -3.5426 90.8791 -80.5266 -89.1817 99.4126 61.1722 -179.5242 -59.7485 74.6316 -47.3549 -168.2797 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|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 464 A 438 A 760 464 3069.5440408517 40 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 15 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00222 0.00392 0.00475 0.00559 0.00576 0.00609 0.01066 0.01401 0.01495 0.01654 0.01948 0.02047 0.02335 0.02482 0.02683 0.02912 0.02967 0.02977 0.03062 0.03398 0.03664 0.04245 0.04779 0.05158 0.05274 0.05314 0.05619 0.05721 0.06102 0.06240 0.07406 0.07625 0.08393 0.08473 0.08519 0.08647 0.08800 0.08895 0.09012 0.09438 0.09744 0.10352 0.11197 0.11617 0.12001 0.12544 0.13179 0.13349 0.14046 0.14638 0.15283 0.15525 0.15810 0.15991 0.16001 0.16003 0.16068 0.17177 0.17734 0.18768 0.20184 0.22001 0.23412 0.23975 0.24146 0.24384 0.24535 0.24938 0.24981 0.24999 0.25001 0.25024 0.25045 0.25333 0.25887 0.26540 0.29241 0.29811 0.31034 0.31728 0.33022 0.33262 0.33465 0.33558 0.33707 0.33808 0.33881 0.34157 0.34260 0.34389 0.34533 0.34547 0.34550 0.36324 0.41092 0.42164 0.43697 0.44742 0.46335 0.48201 0.48861 0.58184 0.58247 0.58351 0.58402 0.58524 0.58711 0.58762 0.59247 0.59491 0.59737 0.60418 0.94515 -5.35793798e-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 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.04204 3.05384 3.08962 3.45315 2.66219 4.56307 2.65920 2.64946 2.07175 2.08135 2.86404 4.54896 2.07777 2.07979 2.85973 4.47159 2.07457 2.08476 2.87363 2.51940 2.52227 2.51712 2.52146 2.51597 2.52398 2.51064 2.52313 2.52613 2.27167 2.27544 2.51938 2.06421 2.06414 2.06442 2.80369 2.50473 2.29163 2.68778 2.07832 2.06900 2.07368 1.84008 1.80210 1.94775 1.63316 2.09116 2.10307 2.12887 1.83423 2.02878 2.14797 2.14187 1.90387 1.95515 1.90148 1.89540 1.91828 1.88956 1.92078 1.92845 1.94219 1.88025 1.92642 1.89527 1.88965 2.16055 1.87638 1.95763 1.95301 1.90463 1.88587 1.88472 1.90987 1.94595 1.95106 1.88904 1.88726 1.87865 1.94523 1.95457 1.90895 1.87980 1.88746 1.88565 1.95797 1.90376 1.95023 1.88885 1.87900 1.88156 2.04036 2.02306 2.21910 2.11196 2.11209 2.05913 2.12974 2.16426 1.98911 1.98411 2.14512 2.15395 2.04291 1.52006 2.67537 2.08316 1.93436 1.85223 1.92648 1.91834 1.90330 1.92895 2.62292 0.73970 -1.61805 -0.96290 2.96253 3.03664 0.67889 1.78363 -2.67037 -0.42849 -1.63788 2.78178 0.54869 0.17136 -3.00678 2.33249 -0.84565 -1.94548 1.15956 -1.20346 0.94306 3.01191 1.07487 -3.06179 -0.99294 1.10197 -1.30852 -2.19199 -0.09300 1.99709 -2.72493 -0.63111 1.49019 1.16125 -0.97411 -3.03822 -1.02589 1.08133 -3.11205 -3.11106 -1.00384 1.08596 1.10440 -3.07156 -0.98176 -1.29152 1.98374 -0.59313 -2.74881 1.46550 -1.08743 3.10326 1.02469 3.10677 1.01427 -1.06430 1.01482 -1.07768 3.12693 1.93482 -1.27556 2.98312 0.89393 -1.20987 0.92069 -1.16849 3.01090 -1.13730 3.05670 0.95290 3.13481 0.00721 -0.00296 -3.13056 -0.05844 3.08250 3.09614 -0.04611 3.07894 -0.06200 1.58717 -1.40111 -1.55514 1.73976 1.07046 -3.13060 -1.04006 1.29135 -0.83759 -2.94822 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 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-0.00001 -0.00009 -0.00009 -0.00008 -0.00007 -0.00006 -0.00005 -0.00002 -0.00052 -0.00029 -0.00027 -0.00015 -0.00014 -0.00011 -0.00013 -0.00030 -0.00027 -0.00029 -0.00019 -0.00016 -0.00018 -0.00003 0.00025 0.00039 0.00042 0.00040 0.00038 0.00041 0.00039 0.00040 0.00043 0.00041 -0.00001 -0.00002 -0.00001 -0.00001 0.00007 0.00006 0.00006 0.00005 0.00000 0.00001 0.00067 0.00010 0.00066 0.00009 0.00002 0.00002 0.00004 -0.00019 -0.00018 -0.00018 3.04206 3.05384 3.08967 3.45314 2.66218 4.56274 2.65922 2.64945 2.07175 2.08135 2.86403 4.54882 2.07778 2.07980 2.85974 4.47269 2.07458 2.08476 2.87361 2.51939 2.52229 2.51711 2.52146 2.51598 2.52398 2.51064 2.52314 2.52611 2.27168 2.27544 2.51938 2.06421 2.06414 2.06442 2.80369 2.50474 2.29163 2.68777 2.07832 2.06900 2.07368 1.84024 1.80203 1.94767 1.63312 2.09105 2.10324 2.12891 1.83438 2.02897 2.14787 2.14186 1.90393 1.95514 1.90145 1.89538 1.91831 1.88953 1.92117 1.92853 1.94217 1.88029 1.92635 1.89532 1.88957 2.16001 1.87641 1.95765 1.95302 1.90464 1.88583 1.88469 1.90984 1.94596 1.95107 1.88903 1.88728 1.87865 1.94521 1.95457 1.90893 1.87982 1.88747 1.88567 1.95794 1.90374 1.95029 1.88885 1.87898 1.88156 2.04041 2.02309 2.21902 2.11194 2.11209 2.05914 2.12974 2.16425 1.98911 1.98410 2.14513 2.15395 2.04290 1.51992 2.67554 2.08315 1.93438 1.85224 1.92644 1.91833 1.90330 1.92898 2.62304 0.74022 -1.61804 -0.96235 2.96257 3.03708 0.67882 1.78286 -2.67121 -0.42920 -1.63800 2.78152 0.54852 0.17163 -3.00612 2.33282 -0.84493 -1.94517 1.16026 -1.20355 0.94292 3.01168 1.07532 -3.06139 -0.99263 1.10243 -1.30845 -2.19138 -0.09238 1.99765 -2.72472 -0.63085 1.49043 1.16150 -0.97387 -3.03796 -1.02591 1.08131 -3.11206 -3.11115 -1.00393 1.08588 1.10434 -3.07163 -0.98181 -1.29154 1.98323 -0.59342 -2.74907 1.46535 -1.08757 3.10315 1.02455 3.10647 1.01400 -1.06459 1.01463 -1.07784 3.12675 1.93479 -1.27531 2.98351 0.89435 -1.20947 0.92108 -1.16808 3.01129 -1.13690 3.05713 0.95331 3.13480 0.00719 -0.00296 -3.13057 -0.05837 3.08256 3.09620 -0.04606 3.07894 -0.06198 1.58784 -1.40101 -1.55448 1.73985 1.07048 -3.13059 -1.04002 1.29116 -0.83777 -2.94841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001227 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.678926e-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 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 4 5 5 5 6 8 8 8 9 11 11 11 14 14 14 15 15 15 16 16 16 26 26 27 27 27 28 28 32 32 33 35 35 35 2 3 4 26 8 38 5 11 6 7 15 34 9 10 16 34 12 13 14 17 18 19 20 21 22 23 24 25 39 40 28 29 30 31 32 33 34 35 36 37 38 1.6098 1.616 1.635 1.8273 1.4088 2.4147 1.4072 1.402 1.0963 1.1014 1.5156 2.4072 1.0995 1.1006 1.5133 2.3663 1.0978 1.1032 1.5207 1.3332 1.3347 1.332 1.3343 1.3314 1.3356 1.3286 1.3352 1.3368 1.2021 1.2041 1.3332 1.0923 1.0923 1.0924 1.4836 1.3254 1.2127 1.4223 1.0998 1.0949 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 8 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 8 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 39 28 28 29 27 27 31 28 28 33 32 6 6 9 33 33 33 36 36 37 2 1 1 1 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 27 27 28 28 28 32 32 32 33 34 34 34 35 35 35 35 35 35 38 3 4 26 4 26 26 8 38 38 5 11 6 7 15 7 15 15 34 9 10 16 10 16 16 34 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 39 40 40 29 30 30 31 32 32 33 34 34 35 9 32 32 36 37 38 37 38 38 35 105.4291 103.2528 111.5977 93.5733 119.8146 120.4971 121.9754 105.0935 116.2404 123.0698 122.7204 109.0839 112.0218 108.9469 108.5985 109.9096 108.2635 110.0527 110.4918 111.2794 107.7302 110.3757 108.5911 108.2691 123.7905 107.5089 112.164 111.8991 109.127 108.0527 107.9865 109.4275 111.4946 111.7877 108.234 108.132 107.6385 111.4532 111.9886 109.3746 107.7049 108.1436 108.0399 112.1832 109.0772 111.7397 108.2232 107.6586 107.8055 116.9038 115.9127 127.1451 121.0062 121.0139 117.9795 122.0252 124.0029 113.9675 113.6813 122.9064 123.4123 117.0503 87.093 153.2873 119.3561 110.8308 106.1247 110.379 109.9128 109.0511 110.5208 150.2821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 4 4 26 26 2 4 26 2 3 26 2 2 3 3 4 4 1 1 1 38 38 38 1 8 1 1 1 1 1 1 3 7 15 3 3 3 6 6 6 7 7 7 5 5 2 10 16 2 2 2 9 9 9 10 10 10 8 8 4 4 4 12 12 12 13 13 13 29 29 30 30 27 27 31 31 28 34 28 28 33 33 32 32 32 33 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 11 11 11 11 11 11 11 27 27 27 27 28 28 28 28 32 32 32 32 32 32 33 33 33 35 35 2 2 2 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 8 8 8 8 8 8 38 38 5 5 5 11 11 11 6 6 6 15 15 15 15 15 15 15 15 15 34 34 9 9 9 16 16 16 16 16 16 16 16 16 34 34 14 14 14 14 14 14 14 14 14 28 28 28 28 32 32 32 32 33 33 34 34 34 34 35 35 35 38 38 8 38 8 38 8 38 5 5 5 11 11 11 39 40 39 40 39 40 9 10 16 9 10 16 35 35 6 7 15 12 13 14 34 34 34 20 21 22 20 21 22 20 21 22 9 32 34 34 34 23 24 25 23 24 25 23 24 25 6 32 17 18 19 17 18 19 17 18 19 31 32 31 32 33 34 33 34 35 35 6 9 6 9 36 37 38 2 2 42.3818 -92.7076 -55.1702 169.7403 173.9868 38.8974 102.1946 -153.0011 -24.5506 -93.8436 159.3844 31.4377 9.8181 -172.2759 133.6421 -48.4519 -111.4679 66.4381 -68.9533 54.0333 172.5695 61.5857 -175.4277 -56.8914 63.1382 -74.9726 -125.5918 -5.3285 114.4248 -156.127 -36.1598 85.3815 66.5349 -55.8122 -174.0773 -58.7791 61.9556 -178.3075 -178.2505 -57.5158 62.2211 63.2776 -175.9877 -56.2507 -73.9984 113.6601 -33.9841 -157.495 83.9667 -62.3052 177.8034 58.7101 178.0047 58.1134 -60.9799 58.1447 -61.7467 179.16 110.8568 -73.0844 170.92 51.2185 -69.3204 52.7519 -66.9496 172.5116 -65.1626 175.1359 54.597 179.6116 0.4132 -0.1694 -179.3677 -3.3482 176.6144 177.3956 -2.6418 176.4101 -3.5523 90.9383 -80.2779 -89.1027 99.6811 61.333 -179.3704 -59.5909 73.989 -47.9906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0327358426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.87438979999973 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AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,32,34,33/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3,4.3,5.1/rA:40nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHC3OO1CHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s28;s32;s32;s33;s35;s35;s35;s26;s26;/rC:.9605,.7296,.4751;.306,-.7308,.3016;.1938,1.6735,-.5893;2.3202,.6408,-.4284;-.8226,2.5753,-.2234;-1.7163,2.3713,-.8247;-1.0884,2.4878,.8419;.0212,-1.2749,-.9663;-.8041,-.7273,-1.4435;.9113,-1.2669,-1.6135;3.5671,.2943,.1108;4.3395,.7115,-.5484;3.706,.6952,1.1292;3.7609,-1.2128,.169;-.3409,3.9895,-.4782;-.4063,-2.7126,-.7653;5.0234,-1.4851,.4998;3.5054,-1.7846,-1.0097;2.964,-1.7793,1.0735;.7695,4.2584,.2111;-.0795,4.2026,-1.7661;-1.2854,4.8544,-.0992;.5582,-3.4525,-.2291;-.7294,-3.2412,-1.9481;-1.4771,-2.8043,.0296;1.0452,1.2244,2.2321;-5.4836,-1.9381,-.1391;-4.5746,-1.0827,-.6075;-5.4622,-2.2677,.9021;-6.2703,-2.3334,-.7857;-4.5766,-.7469,-1.647;-3.4715,-.5159,.2068;-3.5062,-.8837,1.4797;-2.6202,.2144,-.2543;-2.4372,-.445,2.3091;-2.4034,.6533,2.3553;-2.6372,-.8541,3.3048;-1.4787,-.8171,1.9258;.7938,.3783,3.0482;1.3872,2.3594,2.4432; 0.1752327 0.1600555 0.0973770 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= 457 456 456 456 457 MxSgAt= 40 MxSgA2= 40. 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= 457 457 457 457 457 MxSgAt= 40 MxSgA2= 40. 1 0.7525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P O O O C H H C H H C H H C C C F F F F F F F F F B C C H H H C O O C H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 13 13 1 1 1 13 17 17 13 1 1 1 1 1 -0.05491 0.00562 0.02483 0.03952 0.01703 -0.00010 -0.00046 -0.00163 0.00066 0.00043 0.01363 -0.00019 -0.00024 -0.00070 -0.00088 0.00003 -0.00011 0.00164 0.00382 0.00020 0.00174 -0.00002 0.00002 -0.00008 0.00005 0.07138 0.00003 0.00000 0.00000 0.00000 0.00000 0.00009 0.00027 0.00070 0.00572 0.00031 0.00011 0.00019 -0.00901 -0.00910 -99.43862 -3.40978 -15.05315 -23.95838 19.14216 -0.44596 -2.04902 -1.83044 2.96560 1.94027 15.32236 -0.83284 -1.06288 -0.78942 -0.98947 0.02965 -0.44271 6.88715 16.08076 0.85680 7.30904 -0.07289 0.10276 -0.33845 0.23044 102.38609 0.02892 0.00125 0.00197 0.00614 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-0.000053289 -0.000007885 -0.000008254 -0.000021907 0.000081758 0.000020834 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 open 1 1 1 -2028.55002150423 -2028.55002302191 -0.000001517682 -2028.55002312119 -0.000000099281 -2028.55002312712 -0.000000005926 -2028.55002313036 -0.000000003240 -2028.55002313093 -0.000000000578 -2028.55002313115 -0.000000000215 -2028.55002313116 -0.000000000016 -2028.55002313 8 0.7525 2.015785984766e+03 -1.093302929838e+04 3.818736127524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572422092 LenY= 1572206332 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. 0.7525 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P O O O C H H C H H C H H C C C F F F F F F F F F B C C H H H C O O C H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 13 13 1 1 1 13 17 17 13 1 1 1 1 1 -0.05485 0.00675 0.02330 0.04084 0.01685 -0.00009 -0.00046 -0.00155 0.00065 0.00044 0.01357 -0.00019 -0.00024 -0.00071 -0.00087 0.00006 -0.00010 0.00165 0.00383 0.00008 0.00171 -0.00001 0.00002 -0.00007 0.00005 0.07152 0.00003 0.00000 0.00000 0.00000 0.00000 0.00009 0.00028 0.00071 0.00596 0.00031 0.00011 0.00020 -0.00901 -0.00909 -99.33977 -4.09063 -14.12275 -24.75535 18.94752 -0.39780 -2.03786 -1.74244 2.92743 1.95287 15.25318 -0.84057 -1.08968 -0.80144 -0.97731 0.06247 -0.43405 6.95942 16.12552 0.33127 7.18320 -0.03743 0.10052 -0.28210 0.22868 102.59067 0.02897 0.00271 0.00222 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2.75723 2.76839 2.77313 2.78880 2.79683 2.81548 2.84053 2.87500 2.88169 2.89474 2.90330 2.91769 2.93267 2.96419 2.97868 2.98091 2.99312 3.01624 3.02593 3.05260 3.06274 3.07482 3.07657 3.08104 3.08369 3.11188 3.11544 3.11684 3.12146 3.12230 3.12341 3.12450 3.12508 3.12636 3.12943 3.13058 3.13157 3.13231 3.13308 3.13543 3.13714 3.16586 3.17604 3.18920 3.20404 3.23011 3.25857 3.26555 3.26916 3.27440 3.28294 3.28544 3.28867 3.30229 3.32880 3.33381 3.43454 3.45238 3.47752 3.50027 3.50984 3.51130 3.56008 3.64410 3.65198 3.65337 3.66217 3.66800 3.67170 3.71606 3.76269 3.76883 3.77090 3.79828 3.94140 3.94458 3.94629 3.95297 3.95532 3.96339 2-A. -8.45356315e-01 -2.28574617e-01 -2.67789195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1487 -0.5810 -0.6807 2.3276 -132.5812 -168.1163 -154.0637 8.0681 -1.8773 0.6782 19.0059 -16.5293 -2.4766 8.0681 -1.8773 0.6782 -15.3693 -46.4342 -37.9297 -5.6290 -16.0173 -25.4558 -7.0780 -17.3500 -3.6144 -1.0754 -5589.1996 -4955.0730 -1153.7617 248.8439 51.4819 -80.9801 -40.4982 -60.6020 -68.2573 -1753.4536 -1176.6438 -1005.1996 4.8023 -16.1703 -40.1973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -2028.5500231 0.752513 0. 0.750004 7.654E-9 7.377E-6 14.1194378,-12.2751503,-1.8442875,6.0279484,-1.3813204,0.5105604 C01 [X(C10H14B1F9O5P1)] -0.8448241 -0.2295898 -0.2685992 -0.000006449 -0.000004528 0.000013391 0.000022483 -0.000003050 -0.000003277 0.000016993 0.000012303 -0.000002853 0.000008479 0.000009319 -0.000010084 -0.000008209 0.000005692 -0.000002678 0.000008415 -0.000008583 0.000013275 0.000002172 0.000001291 0.000000367 -0.000013606 0.000003871 0.000019288 0.000011584 -0.000003444 -0.000014520 0.000000791 0.000000406 -0.000002094 -0.000007764 -0.000008803 -0.000005505 0.000001881 -0.000000818 -0.000000344 0.000001112 -0.000003310 0.000001456 -0.000010756 -0.000001072 0.000012528 0.000003313 0.000005986 -0.000001652 -0.000007115 0.000002064 0.000008090 0.000004451 0.000003611 -0.000000341 -0.000000977 -0.000002363 -0.000006615 0.000003908 0.000003454 -0.000007357 0.000000908 -0.000003301 0.000003695 -0.000000953 -0.000002416 -0.000002398 -0.000000994 -0.000003467 0.000001101 -0.000001459 -0.000001771 -0.000001560 -0.000001540 -0.000001596 -0.000003915 0.000006091 -0.000000393 -0.000004181 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Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 114 C1[X(C10H14BF9O5P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.87438979999973 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,32,34,33/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3,4.3,5.1/rA:40nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHC3OO1CHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s28;s32;s32;s33;s35;s35;s35;s26;s26;/rC:.9579,.7312,.4774;.3053,-.7301,.3035;.1912,1.6739,-.588;2.3186,.6437,-.4247;-.8266,2.5746,-.2232;-1.7195,2.3695,-.8253;-1.0933,2.4871,.8418;.0224,-1.2747,-.9645;-.8031,-.7281,-1.4427;.9131,-1.2658,-1.6108;3.5654,.2988,.1159;4.338,.7167,-.5427;3.7029,.7,1.1343;3.7609,-1.2081,.1744;-.3462,3.9894,-.4777;-.4037,-2.7129,-.7638;5.0234,-1.479,.5066;3.5072,-1.7804,-1.0044;2.9637,-1.7753,1.0783;.7632,4.2597,.2126;-.0838,4.2026,-1.7655;-1.2921,4.8532,-.0998;.5611,-3.4515,-.2264;-.7249,-3.242,-1.9468;-1.4752,-2.8056,.0301;1.0403,1.2263,2.2344;-5.4825,-1.9441,-.1428;-4.574,-1.0877,-.6104;-5.4618,-2.2735,.8985;-6.268,-2.3404,-.7901;-4.5753,-.7521,-1.65;-3.4724,-.5195,.2049;-3.5079,-.8871,1.4779;-2.6215,.2117,-.2555;-2.4403,-.4471,2.3082;-2.4078,.6513,2.3543;-2.6408,-.8562,3.3038;-1.4809,-.8181,1.926;.789,.3801,3.0504;1.3808,2.3618,2.4457; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 12 12 1 1 1 12 16 16 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 0 0 1 1 1 0 0 0 0 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_COOMe_add1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 3 4 5 5 5 6 8 8 8 9 11 11 11 14 14 14 15 15 15 16 16 16 26 26 27 27 27 28 28 32 32 33 35 35 35 2 3 4 26 8 38 5 11 6 7 15 34 9 10 16 34 12 13 14 17 18 19 20 21 22 23 24 25 39 40 28 29 30 31 32 33 34 35 36 37 38 1.6098 1.616 1.635 1.8273 1.4088 2.4147 1.4072 1.402 1.0963 1.1014 1.5156 2.4072 1.0995 1.1006 1.5133 2.3663 1.0978 1.1032 1.5207 1.3332 1.3347 1.332 1.3343 1.3314 1.3356 1.3286 1.3352 1.3368 1.2021 1.2041 1.3332 1.0923 1.0923 1.0924 1.4836 1.3254 1.2127 1.4223 1.0998 1.0949 1.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 8 1 1 3 3 3 6 6 7 5 2 2 2 9 9 10 8 4 4 4 12 12 13 11 11 11 17 17 18 5 5 5 20 20 21 8 8 8 23 23 24 1 1 39 28 28 29 27 27 31 28 28 33 32 6 6 9 33 33 33 36 36 37 2 1 1 1 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 8 8 8 8 8 8 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 27 27 27 28 28 28 32 32 32 33 34 34 34 35 35 35 35 35 35 38 3 4 26 4 26 26 8 38 38 5 11 6 7 15 7 15 15 34 9 10 16 10 16 16 34 12 13 14 13 14 14 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 39 40 40 29 30 30 31 32 32 33 34 34 35 9 32 32 36 37 38 37 38 38 35 105.4291 103.2528 111.5977 93.5733 119.8146 120.4971 121.9754 105.0935 116.2404 123.0698 122.7204 109.0839 112.0218 108.9469 108.5985 109.9096 108.2635 110.0527 110.4918 111.2794 107.7302 110.3757 108.5911 108.2691 123.7905 107.5089 112.164 111.8991 109.127 108.0527 107.9865 109.4275 111.4946 111.7877 108.234 108.132 107.6385 111.4532 111.9886 109.3746 107.7049 108.1436 108.0399 112.1832 109.0772 111.7397 108.2232 107.6586 107.8055 116.9038 115.9127 127.1451 121.0062 121.0139 117.9795 122.0252 124.0029 113.9675 113.6813 122.9064 123.4123 117.0503 87.093 153.2873 119.3561 110.8308 106.1247 110.379 109.9128 109.0511 110.5208 150.2821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 3 4 4 26 26 2 4 26 2 3 26 2 2 3 3 4 4 1 1 1 38 38 38 1 8 1 1 1 1 1 1 3 7 15 3 3 3 6 6 6 7 7 7 5 5 2 10 16 2 2 2 9 9 9 10 10 10 8 8 4 4 4 12 12 12 13 13 13 29 29 30 30 27 27 31 31 28 34 28 28 33 33 32 32 32 33 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 11 11 11 11 11 11 11 27 27 27 27 28 28 28 28 32 32 32 32 32 32 33 33 33 35 35 35 2 2 2 2 2 2 3 3 3 4 4 4 26 26 26 26 26 26 8 8 8 8 8 8 38 38 5 5 5 11 11 11 6 6 6 15 15 15 15 15 15 15 15 15 34 34 9 9 9 16 16 16 16 16 16 16 16 16 34 34 14 14 14 14 14 14 14 14 14 28 28 28 28 32 32 32 32 33 33 34 34 34 34 35 35 35 38 38 38 8 38 8 38 8 38 5 5 5 11 11 11 39 40 39 40 39 40 9 10 16 9 10 16 35 35 6 7 15 12 13 14 34 34 34 20 21 22 20 21 22 20 21 22 9 32 34 34 34 23 24 25 23 24 25 23 24 25 6 32 17 18 19 17 18 19 17 18 19 31 32 31 32 33 34 33 34 35 35 6 9 6 9 36 37 38 2 2 2 42.3818 -92.7076 -55.1702 169.7403 173.9868 38.8974 102.1946 -153.0011 -24.5506 -93.8436 159.3844 31.4377 9.8181 -172.2759 133.6421 -48.4519 -111.4679 66.4381 -68.9533 54.0333 172.5695 61.5857 -175.4277 -56.8914 63.1382 -74.9726 -125.5918 -5.3285 114.4248 -156.127 -36.1598 85.3815 66.5349 -55.8122 -174.0773 -58.7791 61.9556 -178.3075 -178.2505 -57.5158 62.2211 63.2776 -175.9877 -56.2507 -73.9984 113.6601 -33.9841 -157.495 83.9667 -62.3052 177.8034 58.7101 178.0047 58.1134 -60.9799 58.1447 -61.7467 179.16 110.8568 -73.0844 170.92 51.2185 -69.3204 52.7519 -66.9496 172.5116 -65.1626 175.1359 54.597 179.6116 0.4132 -0.1694 -179.3677 -3.3482 176.6144 177.3956 -2.6418 176.4101 -3.5523 90.9383 -80.2779 -89.1027 99.6811 61.333 -179.3704 -59.5909 73.989 -47.9906 -168.9208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00032 0.00062 0.00175 0.00185 0.00204 0.00240 0.00279 0.00313 0.00347 0.00366 0.00397 0.00488 0.00549 0.00632 0.00866 0.00972 0.01088 0.01164 0.01359 0.02168 0.02222 0.02662 0.03060 0.03614 0.03723 0.03886 0.04399 0.04533 0.04609 0.04796 0.05066 0.05624 0.05997 0.06034 0.06641 0.06825 0.06829 0.07466 0.08063 0.08087 0.08579 0.09450 0.10015 0.10105 0.10209 0.10348 0.10539 0.10645 0.10796 0.11099 0.11254 0.11592 0.12571 0.12716 0.12926 0.13520 0.14007 0.14112 0.15176 0.16209 0.16619 0.17003 0.18095 0.21495 0.22562 0.22599 0.24072 0.24479 0.24623 0.24686 0.24773 0.24893 0.25109 0.25207 0.26911 0.27885 0.28181 0.28360 0.30789 0.32193 0.32765 0.32952 0.33800 0.33828 0.34192 0.34337 0.35100 0.35198 0.35316 0.35490 0.36424 0.36675 0.36691 0.37130 0.37627 0.38234 0.38446 0.38988 0.39440 0.39595 0.39799 0.39924 0.40227 0.40560 0.42144 0.42437 0.47344 0.47761 0.56382 0.56408 0.56619 0.65773 0.83946 Angle between quadratic step and forces= 76.74 degrees. 1 2 3 0.00411913 0.00000974 0.00000000 0.00000574 0.00000229 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.04204 3.05384 3.08962 3.45315 2.66219 4.56307 2.65920 2.64946 2.07175 2.08135 2.86404 4.54896 2.07777 2.07979 2.85973 4.47159 2.07457 2.08476 2.87363 2.51940 2.52227 2.51712 2.52146 2.51597 2.52398 2.51064 2.52313 2.52613 2.27167 2.27544 2.51938 2.06421 2.06414 2.06442 2.80369 2.50473 2.29163 2.68778 2.07832 2.06900 2.07368 1.84008 1.80210 1.94775 1.63316 2.09116 2.10307 2.12887 1.83423 2.02878 2.14797 2.14187 1.90387 1.95515 1.90148 1.89540 1.91828 1.88956 1.92078 1.92845 1.94219 1.88025 1.92642 1.89527 1.88965 2.16055 1.87638 1.95763 1.95301 1.90463 1.88587 1.88472 1.90987 1.94595 1.95106 1.88904 1.88726 1.87865 1.94523 1.95457 1.90895 1.87980 1.88746 1.88565 1.95797 1.90376 1.95023 1.88885 1.87900 1.88156 2.04036 2.02306 2.21910 2.11196 2.11209 2.05913 2.12974 2.16426 1.98911 1.98411 2.14512 2.15395 2.04291 1.52006 2.67537 2.08316 1.93436 1.85223 1.92648 1.91834 1.90330 1.92895 2.62292 0.73970 -1.61805 -0.96290 2.96253 3.03664 0.67889 1.78363 -2.67037 -0.42849 -1.63788 2.78178 0.54869 0.17136 -3.00678 2.33249 -0.84565 -1.94548 1.15956 -1.20346 0.94306 3.01191 1.07487 -3.06179 -0.99294 1.10197 -1.30852 -2.19199 -0.09300 1.99709 -2.72493 -0.63111 1.49019 1.16125 -0.97411 -3.03822 -1.02589 1.08133 -3.11205 -3.11106 -1.00384 1.08596 1.10440 -3.07156 -0.98176 -1.29152 1.98374 -0.59313 -2.74881 1.46550 -1.08743 3.10326 1.02469 3.10677 1.01427 -1.06430 1.01482 -1.07768 3.12693 1.93482 -1.27556 2.98312 0.89393 -1.20987 0.92069 -1.16849 3.01090 -1.13730 3.05670 0.95290 3.13481 0.00721 -0.00296 -3.13056 -0.05844 3.08250 3.09614 -0.04611 3.07894 -0.06200 1.58717 -1.40111 -1.55514 1.73976 1.07046 -3.13060 -1.04006 1.29135 -0.83759 -2.94822 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -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 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 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 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00010 0.00004 -0.00008 0.00002 -0.00083 0.00012 -0.00000 -0.00003 0.00003 -0.00005 -0.00486 -0.00001 -0.00000 0.00001 0.00034 0.00000 0.00001 -0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00005 -0.00000 -0.00004 0.00001 -0.00000 0.00000 0.00040 -0.00015 -0.00005 -0.00002 -0.00069 0.00057 0.00015 -0.00067 -0.00024 -0.00029 -0.00010 0.00015 -0.00010 -0.00016 0.00005 0.00024 -0.00018 0.00584 0.00014 -0.00004 0.00003 -0.00010 0.00000 -0.00005 0.00098 0.00006 -0.00000 -0.00002 -0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00001 -0.00002 0.00002 0.00038 -0.00012 -0.00026 -0.00005 0.00002 0.00003 0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00010 0.00066 0.00035 -0.00003 0.00003 -0.00005 -0.00006 0.00013 -0.00003 0.00262 0.00209 0.00309 0.00205 0.00305 0.00147 0.00247 -0.00380 -0.00390 -0.00356 -0.00073 -0.00111 -0.00053 0.00298 0.00294 0.00291 0.00287 0.00277 0.00273 -0.00016 -0.00022 -0.00027 -0.00140 -0.00145 -0.00151 0.00432 0.00502 0.00388 0.00399 0.00360 0.00054 0.00056 0.00048 -0.00074 -0.00075 -0.00070 -0.00025 -0.00019 -0.00020 -0.00048 -0.00042 -0.00043 -0.00058 -0.00052 -0.00053 0.00350 -0.00963 -0.00319 -0.00317 -0.00306 -0.00051 -0.00047 -0.00051 -0.00070 -0.00066 -0.00071 -0.00056 -0.00052 -0.00056 -0.00175 0.00505 0.00066 0.00067 0.00070 0.00058 0.00059 0.00062 0.00061 0.00062 0.00065 -0.00010 0.00023 -0.00007 0.00025 -0.00124 -0.00128 -0.00094 -0.00098 -0.00054 -0.00050 0.01440 -0.00066 0.01435 -0.00071 0.00070 0.00063 0.00059 -0.00156 -0.00158 -0.00156 0.00003 -0.00010 0.00004 -0.00008 0.00001 -0.00083 0.00012 -0.00000 -0.00003 0.00003 -0.00005 -0.00486 -0.00001 -0.00000 0.00001 0.00034 0.00000 0.00001 -0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00005 -0.00000 -0.00004 0.00001 -0.00000 0.00000 0.00039 -0.00015 -0.00005 -0.00002 -0.00069 0.00057 0.00015 -0.00066 -0.00025 -0.00030 -0.00010 0.00015 -0.00010 -0.00016 0.00005 0.00024 -0.00018 0.00584 0.00014 -0.00003 0.00004 -0.00010 0.00001 -0.00005 0.00098 0.00006 -0.00000 -0.00002 -0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00001 -0.00002 0.00002 0.00038 -0.00012 -0.00026 -0.00005 0.00002 0.00003 0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00011 0.00064 0.00034 -0.00003 0.00003 -0.00005 -0.00006 0.00013 -0.00003 0.00262 0.00209 0.00309 0.00205 0.00305 0.00147 0.00247 -0.00380 -0.00390 -0.00356 -0.00073 -0.00111 -0.00053 0.00298 0.00294 0.00291 0.00287 0.00277 0.00273 -0.00016 -0.00022 -0.00027 -0.00140 -0.00146 -0.00151 0.00431 0.00502 0.00389 0.00399 0.00360 0.00054 0.00056 0.00048 -0.00074 -0.00075 -0.00070 -0.00025 -0.00019 -0.00020 -0.00048 -0.00042 -0.00043 -0.00058 -0.00052 -0.00053 0.00350 -0.00963 -0.00318 -0.00317 -0.00306 -0.00051 -0.00047 -0.00051 -0.00070 -0.00066 -0.00071 -0.00056 -0.00052 -0.00056 -0.00175 0.00505 0.00066 0.00067 0.00070 0.00058 0.00059 0.00062 0.00061 0.00062 0.00065 -0.00010 0.00023 -0.00007 0.00025 -0.00124 -0.00128 -0.00094 -0.00098 -0.00055 -0.00051 0.01439 -0.00066 0.01435 -0.00071 0.00070 0.00063 0.00059 -0.00156 -0.00158 -0.00157 3.04207 3.05374 3.08966 3.45307 2.66220 4.56224 2.65932 2.64945 2.07172 2.08138 2.86399 4.54410 2.07776 2.07979 2.85974 4.47194 2.07458 2.08477 2.87360 2.51938 2.52231 2.51710 2.52143 2.51596 2.52399 2.51065 2.52313 2.52610 2.27167 2.27547 2.51938 2.06421 2.06414 2.06442 2.80368 2.50478 2.29163 2.68774 2.07833 2.06900 2.07368 1.84048 1.80195 1.94770 1.63315 2.09047 2.10364 2.12902 1.83357 2.02853 2.14768 2.14178 1.90402 1.95505 1.90132 1.89545 1.91853 1.88938 1.92662 1.92859 1.94216 1.88028 1.92632 1.89528 1.88961 2.16153 1.87645 1.95763 1.95299 1.90462 1.88589 1.88467 1.90986 1.94596 1.95103 1.88903 1.88731 1.87863 1.94519 1.95459 1.90889 1.87986 1.88747 1.88567 1.95794 1.90374 1.95029 1.88884 1.87897 1.88158 2.04074 2.02294 2.21884 2.11191 2.11211 2.05917 2.12978 2.16420 1.98913 1.98408 2.14513 2.15397 2.04293 1.51995 2.67600 2.08350 1.93434 1.85226 1.92642 1.91828 1.90343 1.92892 2.62554 0.74179 -1.61496 -0.96086 2.96557 3.03811 0.68136 1.77983 -2.67428 -0.43205 -1.63861 2.78067 0.54816 0.17434 -3.00384 2.33540 -0.84278 -1.94271 1.16230 -1.20363 0.94284 3.01164 1.07347 -3.06325 -0.99445 1.10628 -1.30350 -2.18810 -0.08901 2.00069 -2.72439 -0.63054 1.49067 1.16051 -0.97485 -3.03893 -1.02614 1.08114 -3.11225 -3.11154 -1.00426 1.08553 1.10383 -3.07208 -0.98229 -1.28802 1.97411 -0.59632 -2.75198 1.46244 -1.08794 3.10279 1.02417 3.10607 1.01361 -1.06501 1.01426 -1.07820 3.12637 1.93307 -1.27052 2.98378 0.89460 -1.20917 0.92128 -1.16790 3.01152 -1.13669 3.05732 0.95355 3.13472 0.00744 -0.00303 -3.13031 -0.05968 3.08122 3.09520 -0.04709 3.07839 -0.06251 1.60157 -1.40178 -1.54078 1.73906 1.07116 -3.12997 -1.03947 1.28979 -0.83917 -2.94979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.017440 0.004120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.997366e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 464 A 438 A 438 760 464 108 107 3069.9899072488 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 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6.620710 6.137087 3.908746 4.865788 3.361605 1.520661 2.133608 2.136712 0.000000 3.637124 4.827841 2.379523 4.277563 1.515585 2.151878 2.134560 5.299371 4.836756 5.521448 5.410505 5.714553 5.460182 6.656395 0.000000 3.905857 2.360760 4.430447 4.335029 5.331864 5.250320 5.485710 1.513303 2.135402 2.132034 5.059387 5.856121 5.666887 4.526385 6.708575 0.000000 4.627481 4.781436 5.872679 3.562093 7.154424 7.877219 7.297672 5.216869 6.189611 4.628482 2.332061 2.528137 2.624017 1.333209 7.726796 5.708682 0.000000 3.873340 3.614709 4.806437 2.761348 6.193415 6.676254 6.541040 3.521575 4.458522 2.713285 2.362479 2.671864 3.280929 1.334729 6.958186 4.027716 2.161604 0.000000 3.266031 2.959713 4.728702 2.920102 5.914580 6.537267 5.889289 3.615970 4.652022 3.419956 2.364375 3.275134 2.583898 1.332005 6.827032 3.951139 2.158006 2.152477 0.000000 3.543794 5.011572 2.766622 3.987622 2.357241 3.288398 2.642857 5.706504 5.483730 5.820523 4.852936 5.089474 4.707757 6.235795 1.334299 7.136629 7.153164 6.744910 6.481768 0.000000 4.262187 5.363168 2.802907 4.498318 2.362343 2.630505 3.280288 5.536585 4.993306 5.560656 5.665325 5.761829 5.917404 6.915262 1.331396 6.994953 7.970249 7.019311 7.287651 2.152550 0.000000 4.731511 5.821344 3.542107 5.555485 2.328945 2.622550 2.554391 6.326726 5.761391 6.677486 6.662252 7.000388 6.612314 7.896122 1.335632 7.646966 8.963807 8.237553 7.964802 2.161984 2.158218 0.000000 4.260013 2.784328 5.151484 4.460836 6.183863 6.280465 6.256624 2.360808 3.279868 2.611108 4.817440 5.633725 5.381171 3.928383 7.500198 1.328571 4.933573 3.475260 3.206951 7.726344 7.833892 8.509961 0.000000 4.949216 3.526344 5.181934 5.165158 6.067508 5.808294 6.382369 2.322411 2.565170 2.588757 5.932863 6.578466 6.681138 5.362747 7.388807 1.335184 6.493866 4.575546 4.990840 7.946904 7.474380 8.322631 2.158073 0.000000 4.316126 2.748238 4.819266 5.147609 5.425130 5.251049 5.368185 2.361267 2.633832 3.281437 5.920512 6.821140 6.349857 5.476278 6.906829 1.336768 6.649701 5.190929 4.675920 7.413654 7.367166 7.662143 2.151633 2.158986 0.000000 1.827329 2.845355 2.981126 3.007423 3.367943 4.276145 2.842777 4.186232 4.554042 4.583966 3.424146 4.341270 2.928549 4.191853 4.112498 5.156677 5.115528 5.061210 3.747772 3.655935 5.110871 4.903428 5.307314 6.369024 5.238650 0.000000 7.001449 5.930574 6.743832 8.223984 6.488683 5.764845 6.314211 5.605976 5.006534 6.596929 9.325354 10.182424 9.643272 9.278087 7.854908 5.174090 10.536194 9.032408 8.535691 8.810303 8.340326 7.985264 6.229333 5.251045 4.102514 7.632145 0.000000 5.923973 4.977025 5.507673 7.109196 5.254145 4.488545 5.196449 4.613778 3.878370 5.580424 8.288542 9.093073 8.645581 8.372639 6.608227 4.478415 9.670061 8.120413 7.755098 7.599835 7.034466 6.806337 5.666057 4.608914 3.600544 6.705842 1.333199 0.000000 7.100513 5.999594 7.053211 8.414008 6.800550 6.207561 6.461361 5.877422 5.438089 6.924706 9.419081 10.346659 9.637801 9.312189 8.202821 5.342327 10.522497 9.181877 8.442098 9.050000 8.829447 8.317000 6.239249 5.609911 4.114611 7.504020 1.092333 2.114468 0.000000 7.953298 6.855504 7.607721 9.097760 7.354468 6.547802 7.262553 6.382430 5.735074 7.307376 10.221685 11.040599 10.600267 10.138648 8.673590 5.876257 11.398221 9.793644 9.435861 9.695562 9.055762 8.774039 6.941883 5.733850 4.884724 8.676455 1.092295 2.114516 1.872390 0.000000 6.110867 5.257152 5.452866 7.139791 5.211182 4.310534 5.368977 4.677827 3.778013 5.512604 8.396117 9.101161 8.853787 8.545745 6.460763 4.693924 9.864809 8.173259 8.082584 7.555611 6.688541 6.678501 5.974657 4.594932 4.080509 7.109058 2.124980 1.092445 3.097629 2.475337 0.000000 4.611469 3.784829 4.342994 5.940139 4.093552 3.532767 3.886496 3.761806 3.143769 4.804850 7.085763 7.942847 7.337214 7.266052 5.528899 3.894377 8.555068 7.194935 6.615367 6.385953 6.137028 5.806240 5.005178 4.426096 3.040669 5.247008 2.488166 1.483649 2.741392 3.481572 2.170588 0.000000 4.854177 3.993012 4.950751 6.317568 4.697531 4.371363 4.197588 4.310241 3.983852 5.406377 7.300213 8.259094 7.391325 7.391708 6.131944 4.241980 8.606746 7.494755 6.544469 6.806788 6.938949 6.352187 5.102697 5.001845 3.147787 5.071998 2.764549 2.353234 2.464810 3.856669 3.307773 1.325447 0.000000 3.690386 3.124990 3.187475 4.961865 2.967551 2.407204 2.952418 3.114815 2.366265 4.063667 6.198656 6.983683 6.493632 6.552532 4.415567 3.705402 7.866560 6.487705 6.076318 5.297303 4.964619 4.830677 4.852703 4.287815 3.240311 4.542905 3.584050 2.372065 3.946505 4.482861 2.586724 1.212679 2.235531 0.000000 4.035827 3.411339 4.450991 5.595198 4.259438 4.274567 3.545945 4.178599 4.102346 5.222547 6.436718 7.444939 6.358613 6.602057 5.641689 4.326542 7.747069 6.937167 5.699135 6.066887 6.615707 5.933805 4.945690 5.372097 3.418234 3.862667 4.183742 3.671750 3.801654 5.275979 4.507710 2.344027 1.422314 2.653214 0.000000 3.854475 3.670791 4.056762 5.482891 3.583684 3.679121 2.717596 4.541991 4.346848 5.515976 6.388593 7.341816 6.231432 6.801624 4.838710 5.005633 7.948225 7.223665 6.030722 5.259475 5.914823 4.992343 5.683985 6.040615 4.268726 3.497782 4.735520 4.062764 4.472183 5.808489 4.764693 2.669057 2.084484 2.655161 1.099801 0.000000 4.843476 4.206796 5.437631 6.383416 5.244226 5.320141 4.430988 5.048382 5.091477 6.078813 7.072097 8.122404 6.882648 7.134350 6.560871 4.999691 8.182444 7.563937 6.099862 6.878599 7.604452 6.782440 5.426829 6.077079 3.984468 4.362506 4.597521 4.371677 3.968825 5.667352 5.319147 3.226114 2.021559 3.716081 1.094868 1.796812 0.000000 3.232086 2.414672 3.914831 4.700981 4.069085 4.217491 3.499934 3.289883 3.437401 4.294298 5.476262 6.504576 5.459188 5.540471 5.493336 3.461994 6.690096 5.864704 4.624889 5.809913 6.386377 6.025204 3.967097 4.630892 2.746786 3.260566 4.643299 4.009115 4.361307 5.710585 4.729429 2.648968 2.077052 2.668340 1.097342 1.789298 1.801450 0.000000 2.602339 3.001938 3.907554 3.806009 4.259401 5.027086 3.586156 4.409710 4.893979 4.944830 4.040610 5.061494 3.502028 4.430083 5.173329 5.053369 5.277958 5.338314 3.641987 4.806768 6.210154 5.853564 5.046850 6.354779 4.939396 1.202117 7.411472 6.657158 7.123497 8.482453 7.221639 5.202438 4.747841 4.752764 3.415155 3.282943 3.654662 2.802229 0.000000 2.590768 3.912196 3.330354 3.474323 3.469948 4.506785 2.951153 5.167119 5.425550 5.462021 3.802251 4.514657 3.142241 4.854716 3.765345 6.263956 5.637406 5.795082 4.635873 2.995006 4.823635 4.453236 6.450343 7.425003 6.379186 1.204108 8.505593 7.529813 8.408312 9.543829 7.870612 6.072545 5.949034 5.285590 4.744350 4.157790 5.221610 4.309394 2.154772 0.000000 C10H14BF9O5P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.87438979999973 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,32,34,33/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3,4.3,5.1/rA:40nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHC3OO1CHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s28;s32;s32;s33;s35;s35;s35;s26;s26;/rC:.9605,.7296,.4751;.306,-.7308,.3016;.1938,1.6735,-.5893;2.3202,.6408,-.4284;-.8226,2.5753,-.2234;-1.7163,2.3713,-.8247;-1.0884,2.4878,.8419;.0212,-1.2749,-.9663;-.8041,-.7273,-1.4435;.9113,-1.2669,-1.6135;3.5671,.2943,.1108;4.3395,.7115,-.5484;3.706,.6952,1.1292;3.7609,-1.2128,.169;-.3409,3.9895,-.4782;-.4063,-2.7126,-.7653;5.0234,-1.4851,.4998;3.5054,-1.7846,-1.0097;2.964,-1.7793,1.0735;.7695,4.2584,.2111;-.0795,4.2026,-1.7661;-1.2854,4.8544,-.0992;.5582,-3.4525,-.2291;-.7294,-3.2412,-1.9481;-1.4771,-2.8043,.0296;1.0452,1.2244,2.2321;-5.4836,-1.9381,-.1391;-4.5746,-1.0827,-.6075;-5.4622,-2.2677,.9021;-6.2703,-2.3334,-.7857;-4.5766,-.7469,-1.647;-3.4715,-.5159,.2068;-3.5062,-.8837,1.4797;-2.6202,.2144,-.2543;-2.4372,-.445,2.3091;-2.4034,.6533,2.3553;-2.6372,-.8541,3.3048;-1.4787,-.8171,1.9258;.7938,.3783,3.0482;1.3872,2.3594,2.4432; 0.1752327 0.1600555 0.0973770 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= 457 457 457 457 457 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -2028.55002313115 -2028.55002313 1 0.7525 2.015785983900e+03 -1.093302929954e+04 3.818736129546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572422092 LenY= 1572206332 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. 0.7525 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12187 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.11D-14 1.00D-09 XBig12= 1.19D+02 3.37D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.11D-14 1.00D-09 XBig12= 1.18D+01 4.53D-01. 120 vectors produced by pass 2 Test12= 7.11D-14 1.00D-09 XBig12= 4.00D-01 8.96D-02. 120 vectors produced by pass 3 Test12= 7.11D-14 1.00D-09 XBig12= 5.73D-03 6.60D-03. 120 vectors produced by pass 4 Test12= 7.11D-14 1.00D-09 XBig12= 5.29D-05 5.26D-04. 120 vectors produced by pass 5 Test12= 7.11D-14 1.00D-09 XBig12= 3.47D-07 4.72D-05. 120 vectors produced by pass 6 Test12= 7.11D-14 1.00D-09 XBig12= 2.90D-09 3.50D-06. 65 vectors produced by pass 7 Test12= 7.11D-14 1.00D-09 XBig12= 2.40D-11 4.83D-07. 6 vectors produced by pass 8 Test12= 7.11D-14 1.00D-09 XBig12= 2.02D-13 3.40D-08. 3 vectors produced by pass 9 Test12= 7.11D-14 1.00D-09 XBig12= 2.18D-15 7.45D-09. 1 vectors produced by pass 10 Test12= 7.11D-14 1.00D-09 XBig12= 3.15D-17 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.29D-15 Solved reduced A of dimension 915 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.84 Bohr**3. 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0.0301616 -0.0140568 1.5134383 0.6551933 -0.0489428 0.647115 0.8419543 -0.3093952 0.3989978 0.0138913 1.4929906 -0.7376262 -0.2068883 -0.2541179 -0.1720331 -0.3801105 0.0987504 -0.433448 -0.0304405 -1.3451111 -1.164643 -0.4652211 0.2133525 -0.4953302 -0.7751494 0.2255204 0.0451261 0.0748764 -0.6650487 0.4622319 0.1135635 0.2923222 0.1045463 0.271992 0.1023335 0.2764215 0.0783994 0.5522678 0.045576 0.011482 -0.0814375 -0.0310679 -0.0955044 -0.0522887 -0.0582543 0.0255723 0.0237441 0.0347559 -0.0390725 0.0242231 -0.0348979 0.0573956 0.0607527 -0.0166059 0.0274349 -0.0650448 0.0247186 0.022759 -0.0747741 0.049487 0.0539676 -0.0449591 -0.0247839 -0.0376361 0.0180084 0.0091528 -0.0425455 0.0223213 -0.0419034 -0.0972289 0.0677905 0.0202497 0.0621003 -0.1561874 0.0091619 -0.0582391 -0.007069 -0.0678938 -0.16921 -0.0436884 -0.0146387 -0.0594624 -0.0878124 175.0407247|15.577609|147.2308195|3.9811389|3.8583059|148.2523845 -0.000006307 -0.000004333 0.000013254 0.000022454 -0.000003105 -0.000003247 0.000016978 0.000012271 -0.000002760 0.000008450 0.000009283 -0.000009981 -0.000008209 0.000005649 -0.000002682 0.000008435 -0.000008579 0.000013293 0.000002172 0.000001294 0.000000348 -0.000013629 0.000003812 0.000019176 0.000011600 -0.000003445 -0.000014497 0.000000762 0.000000412 -0.000002057 -0.000007858 -0.000008802 -0.000005547 0.000001874 -0.000000829 -0.000000329 0.000001118 -0.000003310 0.000001460 -0.000010730 -0.000001053 0.000012429 0.000003525 0.000005893 -0.000001695 -0.000007001 0.000002043 0.000007924 0.000004447 0.000003603 -0.000000326 -0.000000967 -0.000002341 -0.000006555 0.000003896 0.000003448 -0.000007336 0.000000833 -0.000003304 0.000003669 -0.000000986 -0.000002411 -0.000002360 -0.000001086 -0.000003388 0.000001133 -0.000001484 -0.000001763 -0.000001539 -0.000001529 -0.000001559 -0.000003833 0.000006014 -0.000000407 -0.000004120 -0.000011152 -0.000011509 -0.000033123 -0.000000038 -0.000004906 0.000000079 0.000000539 0.000002361 -0.000001049 0.000000964 0.000001806 0.000000912 0.000000408 0.000000508 -0.000000010 -0.000001637 0.000001664 0.000000820 0.000007812 -0.000002292 0.000004931 -0.000004363 0.000001190 0.000004634 -0.000022871 0.000002196 -0.000008013 0.000003947 -0.000000600 0.000006411 0.000000880 -0.000000363 -0.000000106 -0.000000338 0.000001378 0.000000373 -0.000008383 -0.000000966 -0.000005845 0.000002543 0.000011128 0.000013504 -0.000001084 -0.000000673 0.000012664 412.87438979999973 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,32,34,33/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3,4.3,5.1/rA:40nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHC3OO1CHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s28;s32;s32;s33;s35;s35;s35;s26;s26;/rC:.9579,.7312,.4774;.3053,-.7301,.3035;.1912,1.6739,-.588;2.3186,.6437,-.4247;-.8266,2.5746,-.2232;-1.7195,2.3695,-.8253;-1.0933,2.4871,.8418;.0224,-1.2747,-.9645;-.8031,-.7281,-1.4427;.9131,-1.2658,-1.6108;3.5654,.2988,.1159;4.338,.7167,-.5427;3.7029,.7,1.1343;3.7609,-1.2081,.1744;-.3462,3.9894,-.4777;-.4037,-2.7129,-.7638;5.0234,-1.479,.5066;3.5072,-1.7804,-1.0044;2.9637,-1.7753,1.0783;.7632,4.2597,.2126;-.0838,4.2026,-1.7655;-1.2921,4.8532,-.0998;.5611,-3.4515,-.2264;-.7249,-3.242,-1.9468;-1.4752,-2.8056,.0301;1.0403,1.2263,2.2344;-5.4825,-1.9441,-.1428;-4.574,-1.0877,-.6104;-5.4618,-2.2735,.8985;-6.268,-2.3404,-.7901;-4.5753,-.7521,-1.65;-3.4724,-.5195,.2049;-3.5079,-.8871,1.4779;-2.6215,.2117,-.2555;-2.4403,-.4471,2.3082;-2.4078,.6513,2.3543;-2.6408,-.8562,3.3038;-1.4809,-.8181,1.926;.789,.3801,3.0504;1.3808,2.3618,2.4457; Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C10H14BF9O5P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.87438979999973 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,32,34,33/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3,4.3,5.1/rA:40nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHC3OO1CHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s28;s32;s32;s33;s35;s35;s35;s26;s26;/rC:.9579,.7312,.4774;.3053,-.7301,.3035;.1912,1.6739,-.588;2.3186,.6437,-.4247;-.8266,2.5746,-.2232;-1.7195,2.3695,-.8253;-1.0933,2.4871,.8418;.0224,-1.2747,-.9645;-.8031,-.7281,-1.4427;.9131,-1.2658,-1.6108;3.5654,.2988,.1159;4.338,.7167,-.5427;3.7029,.7,1.1343;3.7609,-1.2081,.1744;-.3462,3.9894,-.4777;-.4037,-2.7129,-.7638;5.0234,-1.479,.5066;3.5072,-1.7804,-1.0044;2.9637,-1.7753,1.0783;.7632,4.2597,.2126;-.0838,4.2026,-1.7655;-1.2921,4.8532,-.0998;.5611,-3.4515,-.2264;-.7249,-3.242,-1.9468;-1.4752,-2.8056,.0301;1.0403,1.2263,2.2344;-5.4825,-1.9441,-.1428;-4.574,-1.0877,-.6104;-5.4618,-2.2735,.8985;-6.268,-2.3404,-.7901;-4.5753,-.7521,-1.65;-3.4724,-.5195,.2049;-3.5079,-.8871,1.4779;-2.6215,.2117,-.2555;-2.4403,-.4471,2.3082;-2.4078,.6513,2.3543;-2.6408,-.8562,3.3038;-1.4809,-.8181,1.926;.789,.3801,3.0504;1.3808,2.3618,2.4457; chk=3fos_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 31 16 16 16 12 1 1 12 1 1 12 1 1 12 12 12 19 19 19 19 19 19 19 19 19 11 12 12 1 1 1 12 16 16 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 1 1 1 1 1 1 1 1 1 3 0 0 1 1 1 0 0 0 0 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "3fos_COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1158 A 1013 A 1013 1582 1158 108 107 3069.9899072488 40 40 40 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 -0.0327442894 0.000000 1.609778 0.000000 1.616025 2.566539 0.000000 1.634955 2.543852 2.369380 0.000000 2.659594 3.532674 1.407190 3.696136 0.000000 3.398461 3.870618 2.047172 4.409681 1.096325 0.000000 2.724632 3.549107 2.086998 4.079687 1.101403 1.784724 0.000000 2.641566 1.408769 2.977397 3.040484 4.010962 4.041527 4.319587 0.000000 2.986196 2.068344 2.736603 3.558562 3.520765 3.288784 3.954834 1.099509 0.000000 2.889728 2.078768 3.195224 2.651123 4.438580 4.556661 4.911777 1.100579 1.806334 0.000000 2.667749 3.423760 3.711030 1.402032 4.958235 5.753609 5.198067 4.024460 4.750539 3.530434 0.000000 3.530693 4.367130 4.256070 2.024112 5.497878 6.285270 5.877974 4.771607 5.415559 4.098884 1.097817 0.000000 2.822646 3.778697 4.030684 2.085617 5.086532 6.002435 5.126685 4.674435 5.383683 4.379785 1.103207 1.793306 0.000000 3.421928 3.490899 4.650842 2.422492 5.959228 6.620710 6.137087 3.908746 4.865788 3.361605 1.520661 2.133608 2.136712 0.000000 3.637124 4.827841 2.379523 4.277563 1.515585 2.151878 2.134560 5.299371 4.836756 5.521448 5.410505 5.714553 5.460182 6.656395 0.000000 3.905857 2.360760 4.430447 4.335029 5.331864 5.250320 5.485710 1.513303 2.135402 2.132034 5.059387 5.856121 5.666887 4.526385 6.708575 0.000000 4.627481 4.781436 5.872679 3.562093 7.154424 7.877219 7.297672 5.216869 6.189611 4.628482 2.332061 2.528137 2.624017 1.333209 7.726796 5.708682 0.000000 3.873340 3.614709 4.806437 2.761348 6.193415 6.676254 6.541040 3.521575 4.458522 2.713285 2.362479 2.671864 3.280929 1.334729 6.958186 4.027716 2.161604 0.000000 3.266031 2.959713 4.728702 2.920102 5.914580 6.537267 5.889289 3.615970 4.652022 3.419956 2.364375 3.275134 2.583898 1.332005 6.827032 3.951139 2.158006 2.152477 0.000000 3.543794 5.011572 2.766622 3.987622 2.357241 3.288398 2.642857 5.706504 5.483730 5.820523 4.852936 5.089474 4.707757 6.235795 1.334299 7.136629 7.153164 6.744910 6.481768 0.000000 4.262187 5.363168 2.802907 4.498318 2.362343 2.630505 3.280288 5.536585 4.993306 5.560656 5.665325 5.761829 5.917404 6.915262 1.331396 6.994953 7.970249 7.019311 7.287651 2.152550 0.000000 4.731511 5.821344 3.542107 5.555485 2.328945 2.622550 2.554391 6.326726 5.761391 6.677486 6.662252 7.000388 6.612314 7.896122 1.335632 7.646966 8.963807 8.237553 7.964802 2.161984 2.158218 0.000000 4.260013 2.784328 5.151484 4.460836 6.183863 6.280465 6.256624 2.360808 3.279868 2.611108 4.817440 5.633725 5.381171 3.928383 7.500198 1.328571 4.933573 3.475260 3.206951 7.726344 7.833892 8.509961 0.000000 4.949216 3.526344 5.181934 5.165158 6.067508 5.808294 6.382369 2.322411 2.565170 2.588757 5.932863 6.578466 6.681138 5.362747 7.388807 1.335184 6.493866 4.575546 4.990840 7.946904 7.474380 8.322631 2.158073 0.000000 4.316126 2.748238 4.819266 5.147609 5.425130 5.251049 5.368185 2.361267 2.633832 3.281437 5.920512 6.821140 6.349857 5.476278 6.906829 1.336768 6.649701 5.190929 4.675920 7.413654 7.367166 7.662143 2.151633 2.158986 0.000000 1.827329 2.845355 2.981126 3.007423 3.367943 4.276145 2.842777 4.186232 4.554042 4.583966 3.424146 4.341270 2.928549 4.191853 4.112498 5.156677 5.115528 5.061210 3.747772 3.655935 5.110871 4.903428 5.307314 6.369024 5.238650 0.000000 7.001449 5.930574 6.743832 8.223984 6.488683 5.764845 6.314211 5.605976 5.006534 6.596929 9.325354 10.182424 9.643272 9.278087 7.854908 5.174090 10.536194 9.032408 8.535691 8.810303 8.340326 7.985264 6.229333 5.251045 4.102514 7.632145 0.000000 5.923973 4.977025 5.507673 7.109196 5.254145 4.488545 5.196449 4.613778 3.878370 5.580424 8.288542 9.093073 8.645581 8.372639 6.608227 4.478415 9.670061 8.120413 7.755098 7.599835 7.034466 6.806337 5.666057 4.608914 3.600544 6.705842 1.333199 0.000000 7.100513 5.999594 7.053211 8.414008 6.800550 6.207561 6.461361 5.877422 5.438089 6.924706 9.419081 10.346659 9.637801 9.312189 8.202821 5.342327 10.522497 9.181877 8.442098 9.050000 8.829447 8.317000 6.239249 5.609911 4.114611 7.504020 1.092333 2.114468 0.000000 7.953298 6.855504 7.607721 9.097760 7.354468 6.547802 7.262553 6.382430 5.735074 7.307376 10.221685 11.040599 10.600267 10.138648 8.673590 5.876257 11.398221 9.793644 9.435861 9.695562 9.055762 8.774039 6.941883 5.733850 4.884724 8.676455 1.092295 2.114516 1.872390 0.000000 6.110867 5.257152 5.452866 7.139791 5.211182 4.310534 5.368977 4.677827 3.778013 5.512604 8.396117 9.101161 8.853787 8.545745 6.460763 4.693924 9.864809 8.173259 8.082584 7.555611 6.688541 6.678501 5.974657 4.594932 4.080509 7.109058 2.124980 1.092445 3.097629 2.475337 0.000000 4.611469 3.784829 4.342994 5.940139 4.093552 3.532767 3.886496 3.761806 3.143769 4.804850 7.085763 7.942847 7.337214 7.266052 5.528899 3.894377 8.555068 7.194935 6.615367 6.385953 6.137028 5.806240 5.005178 4.426096 3.040669 5.247008 2.488166 1.483649 2.741392 3.481572 2.170588 0.000000 4.854177 3.993012 4.950751 6.317568 4.697531 4.371363 4.197588 4.310241 3.983852 5.406377 7.300213 8.259094 7.391325 7.391708 6.131944 4.241980 8.606746 7.494755 6.544469 6.806788 6.938949 6.352187 5.102697 5.001845 3.147787 5.071998 2.764549 2.353234 2.464810 3.856669 3.307773 1.325447 0.000000 3.690386 3.124990 3.187475 4.961865 2.967551 2.407204 2.952418 3.114815 2.366265 4.063667 6.198656 6.983683 6.493632 6.552532 4.415567 3.705402 7.866560 6.487705 6.076318 5.297303 4.964619 4.830677 4.852703 4.287815 3.240311 4.542905 3.584050 2.372065 3.946505 4.482861 2.586724 1.212679 2.235531 0.000000 4.035827 3.411339 4.450991 5.595198 4.259438 4.274567 3.545945 4.178599 4.102346 5.222547 6.436718 7.444939 6.358613 6.602057 5.641689 4.326542 7.747069 6.937167 5.699135 6.066887 6.615707 5.933805 4.945690 5.372097 3.418234 3.862667 4.183742 3.671750 3.801654 5.275979 4.507710 2.344027 1.422314 2.653214 0.000000 3.854475 3.670791 4.056762 5.482891 3.583684 3.679121 2.717596 4.541991 4.346848 5.515976 6.388593 7.341816 6.231432 6.801624 4.838710 5.005633 7.948225 7.223665 6.030722 5.259475 5.914823 4.992343 5.683985 6.040615 4.268726 3.497782 4.735520 4.062764 4.472183 5.808489 4.764693 2.669057 2.084484 2.655161 1.099801 0.000000 4.843476 4.206796 5.437631 6.383416 5.244226 5.320141 4.430988 5.048382 5.091477 6.078813 7.072097 8.122404 6.882648 7.134350 6.560871 4.999691 8.182444 7.563937 6.099862 6.878599 7.604452 6.782440 5.426829 6.077079 3.984468 4.362506 4.597521 4.371677 3.968825 5.667352 5.319147 3.226114 2.021559 3.716081 1.094868 1.796812 0.000000 3.232086 2.414672 3.914831 4.700981 4.069085 4.217491 3.499934 3.289883 3.437401 4.294298 5.476262 6.504576 5.459188 5.540471 5.493336 3.461994 6.690096 5.864704 4.624889 5.809913 6.386377 6.025204 3.967097 4.630892 2.746786 3.260566 4.643299 4.009115 4.361307 5.710585 4.729429 2.648968 2.077052 2.668340 1.097342 1.789298 1.801450 0.000000 2.602339 3.001938 3.907554 3.806009 4.259401 5.027086 3.586156 4.409710 4.893979 4.944830 4.040610 5.061494 3.502028 4.430083 5.173329 5.053369 5.277958 5.338314 3.641987 4.806768 6.210154 5.853564 5.046850 6.354779 4.939396 1.202117 7.411472 6.657158 7.123497 8.482453 7.221639 5.202438 4.747841 4.752764 3.415155 3.282943 3.654662 2.802229 0.000000 2.590768 3.912196 3.330354 3.474323 3.469948 4.506785 2.951153 5.167119 5.425550 5.462021 3.802251 4.514657 3.142241 4.854716 3.765345 6.263956 5.637406 5.795082 4.635873 2.995006 4.823635 4.453236 6.450343 7.425003 6.379186 1.204108 8.505593 7.529813 8.408312 9.543829 7.870612 6.072545 5.949034 5.285590 4.744350 4.157790 5.221610 4.309394 2.154772 0.000000 C10H14BF9O5P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.87438979999973 AuxInfo=1/0/N:5,8,11,15,16,14,26,20,21,22,23,24,25,17,18,19,3,2,4,1;27,35,28,32,34,33/E:(1,2,3)(4,5,6)(8,9,10,11,12,13,14,15,16)(17,18,19);/CRV:20.4;1.3,3.3,4.3,5.1/rA:40nP4OOOCHHCHHCHHCCCFFFFFFFFFBC3C3HHHC3OO1CHHHHH/rB:s1;s1;s1;s3;s5;s5;s2;s8;s8;s4;s11;s11;s11;s5;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;;s27;s27;s27;s28;s28;s32;s32;s33;s35;s35;s35;s26;s26;/rC:.9605,.7296,.4751;.306,-.7308,.3016;.1938,1.6735,-.5893;2.3202,.6408,-.4284;-.8226,2.5753,-.2234;-1.7163,2.3713,-.8247;-1.0884,2.4878,.8419;.0212,-1.2749,-.9663;-.8041,-.7273,-1.4435;.9113,-1.2669,-1.6135;3.5671,.2943,.1108;4.3395,.7115,-.5484;3.706,.6952,1.1292;3.7609,-1.2128,.169;-.3409,3.9895,-.4782;-.4063,-2.7126,-.7653;5.0234,-1.4851,.4998;3.5054,-1.7846,-1.0097;2.964,-1.7793,1.0735;.7695,4.2584,.2111;-.0795,4.2026,-1.7661;-1.2854,4.8544,-.0992;.5582,-3.4525,-.2291;-.7294,-3.2412,-1.9481;-1.4771,-2.8043,.0296;1.0452,1.2244,2.2321;-5.4836,-1.9381,-.1391;-4.5746,-1.0827,-.6075;-5.4622,-2.2677,.9021;-6.2703,-2.3334,-.7857;-4.5766,-.7469,-1.647;-3.4715,-.5159,.2068;-3.5062,-.8837,1.4797;-2.6202,.2144,-.2543;-2.4372,-.445,2.3091;-2.4034,.6533,2.3553;-2.6372,-.8541,3.3048;-1.4787,-.8171,1.9258;.7938,.3783,3.0482;1.3872,2.3594,2.4432; 0.1752327 0.1600555 0.0973770 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= 1120 1112 1116 1117 1120 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -2029.77955251780 -2029.99996483901 -0.220412321206 -2030.67693249442 -0.676967655409 -2030.67940255025 -0.002470055828 -2030.67943454659 -0.000031996341 -2030.67945289990 -0.000018353313 -2030.67945380648 -0.000000906582 -2030.67945414597 -0.000000339490 -2030.67945421680 -0.000000070827 -2030.67945423716 -0.000000020355 -2030.67945424069 -0.000000003534 -2030.67945424097 -0.000000000284 -2030.67945424109 -0.000000000118 -2030.67945424 13 0.7528 2.023417385095e+03 -1.094458277947e+04 3.820528777179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570157516 LenY= 1568815394 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. 0.7528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 P O O O C H H C H H C H H C C C F F F F F F F F F B C C H H H C O O C H H H H H 31 17 17 17 13 1 1 13 1 1 13 1 1 13 13 13 19 19 19 19 19 19 19 19 19 11 13 13 1 1 1 13 17 17 13 1 1 1 1 1 -0.06866 0.00241 0.01639 0.02845 0.01367 -0.00011 -0.00057 -0.00096 0.00058 0.00041 0.01103 -0.00021 -0.00045 -0.00058 -0.00069 0.00004 -0.00009 0.00133 0.00278 -0.00009 0.00140 -0.00004 0.00000 -0.00004 0.00003 0.01616 0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 0.00037 0.00486 0.00031 0.00010 0.00017 -0.00944 -0.00963 -124.35375 -1.46037 -9.93380 -17.24657 15.37148 -0.47630 -2.55031 -1.08090 2.60132 1.81480 12.40519 -0.94211 -2.01729 -0.65356 -0.77737 0.04083 -0.37794 5.60972 11.69819 -0.37545 5.90890 -0.18315 0.01656 -0.18422 0.14281 23.17491 0.02330 0.00167 0.00208 0.00594 0.00916 0.08278 -0.02965 -0.22159 5.46893 1.37765 0.45042 0.73853 -42.19501 -43.04950 -44.37251 -0.52110 -3.54463 -6.15401 5.48493 -0.16996 -0.91001 -0.38569 0.92822 0.64757 4.42648 -0.33617 -0.71982 -0.23321 -0.27739 0.01457 -0.13486 2.00169 4.17420 -0.13397 2.10844 -0.06535 0.00591 -0.06573 0.05096 8.26938 0.00831 0.00060 0.00074 0.00212 0.00327 0.02954 -0.01058 -0.07907 1.95145 0.49158 0.16072 0.26353 -15.05623 -15.36113 -41.47995 -0.48713 -3.31356 -5.75284 5.12737 -0.15888 -0.85069 -0.36055 0.86771 0.60535 4.13793 -0.31425 -0.67290 -0.21801 -0.25930 0.01362 -0.12607 1.87120 3.90210 -0.12524 1.97100 -0.06109 0.00552 -0.06145 0.04764 7.73032 0.00777 0.00056 0.00069 0.00198 0.00306 0.02761 -0.00989 -0.07392 1.82424 0.45953 0.15024 0.24635 -14.07474 -14.35977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.342367 0.054303 -0.050407 -0.045285 -0.010097 0.001636 0.000855 -0.001918 -0.000925 -0.001850 -0.002129 0.002847 0.010426 0.000837 -0.001964 -0.000882 0.000912 -0.002237 -0.003205 -0.002682 -0.003725 -0.000881 -0.001147 -0.000115 -0.000373 0.317454 0.000471 0.000679 0.000491 0.000302 0.000485 0.001550 0.003480 0.002262 0.002782 0.006234 0.001287 0.002715 0.002501 0.005446 -0.136347 -0.006331 -0.033412 -0.083022 -0.008548 -0.002725 -0.003178 0.000571 -0.000803 -0.000041 -0.006909 -0.003229 -0.009622 0.000146 0.001874 0.001246 0.000064 0.003475 0.007741 0.003660 0.004228 0.001517 0.001748 -0.000117 0.001319 -0.142281 -0.000178 -0.000362 -0.000121 -0.000119 -0.000370 -0.000786 -0.000335 -0.001738 0.001014 -0.002179 -0.000486 0.001801 -0.005865 0.023628 -0.206019 -0.047972 0.083819 0.128307 0.018644 0.001089 0.002323 0.001348 0.001728 0.001892 0.009038 0.000382 -0.000805 -0.000983 0.000090 -0.000365 -0.000976 -0.001238 -0.004536 -0.000978 -0.000502 -0.000636 -0.000601 0.000232 -0.000946 -0.175173 -0.000293 -0.000317 -0.000369 -0.000183 -0.000114 -0.000764 -0.003145 -0.000525 -0.003797 -0.004054 -0.000801 -0.004516 0.003364 -0.029074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.159323 -0.067789 -0.000767 -0.000918 -0.003676 -0.001310 -0.010252 0.001093 0.001194 0.000256 -0.002669 0.000345 -0.002352 -0.003208 -0.001393 0.001007 -0.001281 -0.002027 -0.009587 -0.000152 0.001122 -0.001563 0.000345 0.000352 0.001411 -0.147147 0.000422 0.000523 0.000488 0.000273 0.000342 0.001163 0.004177 0.001305 0.004841 0.002438 0.002045 0.005758 -0.002478 0.006530 0.016582 -0.003542 -0.011238 -0.078968 0.001476 0.003549 0.006653 0.001216 0.002046 0.000197 -0.005364 -0.003371 -0.006709 -0.001927 0.000987 0.000575 -0.000698 -0.001495 -0.004137 0.000117 -0.000361 0.000726 0.000161 0.000390 0.000494 0.017920 0.000256 0.000537 0.000114 0.000193 0.000589 0.001001 0.001038 0.002530 -0.002325 -0.001886 -0.001463 -0.000931 -0.008552 0.005937 -0.024790 0.010225 -0.048331 0.001719 -0.010261 -0.001542 -0.007215 0.003120 0.002166 0.002799 0.010447 0.000230 0.002883 0.001583 -0.002613 0.001705 0.000918 0.003256 0.007389 -0.003448 -0.005354 -0.001774 0.001337 0.000746 0.001050 -0.001224 0.000121 0.000227 0.000067 0.000097 0.000211 0.000419 0.000935 0.000828 -0.001698 0.000006 -0.001047 -0.000242 -0.030951 0.016723 0.1119 0.4837 0.8681 0.2708 0.8256 -0.495 0.9561 -0.2904 0.0386 -0.2177 -0.1737 0.3914 -47.062 -37.559 84.622 -16.793 -13.402 30.195 -15.698 -12.528 28.227 1 P 31 -0.3792 -0.6518 0.6568 0.396 0.5272 0.7519 0.8363 -0.5452 -0.0582 -0.0561 -0.0427 0.0987 4.058 3.087 -7.145 1.448 1.102 -2.549 1.353 1.03 -2.383 2 O 17 0.7186 0.6369 0.279 -0.6921 0.6942 0.1979 -0.0677 -0.3353 0.9397 -0.0555 -0.0464 0.1019 4.012 3.359 -7.372 1.432 1.199 -2.63 1.338 1.121 -2.459 3 O 17 0.0334 0.9994 0.0043 0.9321 -0.0327 0.3608 -0.3608 0.008 0.9326 -0.083 -0.0758 0.1589 6.009 5.487 -11.496 2.144 1.958 -4.102 2.004 1.83 -3.835 4 O 17 0.6027 0.7691 0.2128 0.794 -0.5513 -0.2561 0.0797 -0.3233 0.9429 -0.0143 -0.008 0.0223 -1.914 -1.076 2.991 -0.683 -0.384 1.067 -0.639 -0.359 0.998 5 C 13 0.0258 0.9489 0.3145 0.7066 0.2053 -0.6772 0.7072 -0.2397 0.6652 -0.0033 -0.0021 0.0054 -1.746 -1.145 2.891 -0.623 -0.409 1.032 -0.582 -0.382 0.964 6 H 1 0.5787 0.8038 0.1381 -0.5381 0.2491 0.8052 0.6128 -0.5403 0.5767 -0.0118 -0.0044 0.0162 -6.295 -2.324 8.618 -2.246 -0.829 3.075 -2.1 -0.775 2.875 7 H 1 0.9652 -0.2304 -0.1236 0.088 0.7313 -0.6764 0.2462 0.642 0.7261 -0.0023 -0.0022 0.0045 -0.313 -0.293 0.606 -0.112 -0.105 0.216 -0.105 -0.098 0.202 8 C 13 -0.6128 0.7817 -0.1159 0.6649 0.4307 -0.6103 0.4271 0.451 0.7837 -0.0021 -0.002 0.0041 -1.099 -1.083 2.182 -0.392 -0.386 0.779 -0.367 -0.361 0.728 9 H 1 -0.4065 0.7561 -0.5129 0.9121 0.3029 -0.2764 0.0536 0.5802 0.8127 -0.0021 -0.0018 0.0039 -1.109 -0.974 2.082 -0.396 -0.347 0.743 -0.37 -0.325 0.695 10 H 1 0.0016 0.8965 -0.4431 0.9504 0.1366 0.2796 -0.3112 0.4216 0.8517 -0.0121 -0.0041 0.0162 -1.621 -0.549 2.17 -0.578 -0.196 0.774 -0.541 -0.183 0.724 11 C 13 -0.1697 0.9622 -0.2131 0.5466 0.2718 0.7921 0.82 0.018 -0.5721 -0.0033 -0.0019 0.0052 -1.783 -0.995 2.778 -0.636 -0.355 0.991 -0.595 -0.332 0.927 12 H 1 0.021 0.9621 -0.2719 0.4525 0.2334 0.8607 0.8915 -0.1411 -0.4304 -0.0105 -0.0035 0.014 -5.596 -1.894 7.49 -1.997 -0.676 2.673 -1.867 -0.632 2.498 13 H 1 0.6997 0.7018 0.1341 0.1963 -0.3693 0.9083 0.687 -0.6092 -0.3961 -0.0028 -0.002 0.0048 -0.369 -0.274 0.643 -0.132 -0.098 0.23 -0.123 -0.091 0.215 14 C 13 0.9638 0.2236 -0.1452 -0.0115 0.5789 0.8153 -0.2664 0.7842 -0.5605 -0.0024 -0.0018 0.0042 -0.327 -0.239 0.566 -0.117 -0.085 0.202 -0.109 -0.08 0.189 15 C 13 0.2319 -0.5792 0.7815 0.9228 -0.1231 -0.3651 0.3077 0.8058 0.5059 -0.0015 -0.0012 0.0027 -0.196 -0.167 0.362 -0.07 -0.06 0.129 -0.065 -0.056 0.121 16 C 13 -0.0294 -0.5207 0.8532 0.6677 0.625 0.4045 0.7439 -0.5816 -0.3293 -0.0015 -7.0E-4 0.0022 -0.759 -0.357 1.116 -0.271 -0.127 0.398 -0.253 -0.119 0.372 17 F 19 0.7181 -0.1143 0.6865 0.6314 0.5219 -0.5736 -0.2927 0.8453 0.4469 -0.0033 -0.0026 0.0059 -1.679 -1.283 2.962 -0.599 -0.458 1.057 -0.56 -0.428 0.988 18 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1.98044 1.98533 1.99273 1.99748 2.00381 2.01439 2.02215 2.03009 2.03936 2.04108 2.05530 2.05753 2.06864 2.07277 2.07650 2.08139 2.08483 2.10361 2.11112 2.11688 2.12417 2.13141 2.13555 2.15331 2.16763 2.17652 2.18188 2.18955 2.19374 2.20018 2.20197 2.20300 2.21551 2.22383 2.23343 2.24667 2.25040 2.25813 2.28005 2.28601 2.29150 2.30542 2.32598 2.33037 2.33886 2.34779 2.35319 2.36189 2.37724 2.38433 2.38766 2.38926 2.40241 2.40246 2.41766 2.42304 2.42515 2.42714 2.43772 2.44975 2.45405 2.45989 2.46597 2.46835 2.48193 2.48861 2.49585 2.49952 2.51995 2.52726 2.53794 2.55127 2.56773 2.57456 2.58133 2.58622 2.59180 2.59545 2.60093 2.61239 2.61708 2.62393 2.62907 2.63492 2.63821 2.64401 2.66475 2.67016 2.67555 2.69748 2.70360 2.70932 2.71586 2.72162 2.73207 2.73516 2.74228 2.74842 2.76669 2.76969 2.78360 2.78906 2.78999 2.79542 2.81582 2.81742 2.82953 2.83796 2.85659 2.86202 2.86780 2.87814 2.89200 2.90223 2.90715 2.91735 2.92523 2.92786 2.94124 2.94649 2.95676 2.96849 2.96949 2.97516 2.98073 2.98812 2.99325 2.99569 3.00543 3.01875 3.03343 3.04945 3.05127 3.06686 3.07146 3.07912 3.08119 3.08587 3.09408 3.09629 3.09996 3.11496 3.12019 3.12495 3.12790 3.13516 3.13798 3.13944 3.14888 3.15654 3.16161 3.16895 3.17532 3.17820 3.18696 3.19635 3.19716 3.20634 3.20692 3.21429 3.21524 3.22512 3.23218 3.23771 3.24736 3.25070 3.26076 3.26812 3.27152 3.27769 3.28188 3.28583 3.29421 3.29718 3.30105 3.30485 3.30994 3.31721 3.31992 3.32745 3.33561 3.34282 3.35288 3.36100 3.36817 3.37221 3.38179 3.39404 3.40324 3.41581 3.42193 3.43465 3.45248 3.45787 3.46694 3.47917 3.48786 3.50147 3.50967 3.51380 3.52072 3.53915 3.54714 3.54910 3.55301 3.56369 3.56642 3.56935 3.58031 3.58839 3.59203 3.59636 3.59975 3.61240 3.62526 3.63391 3.63695 3.64274 3.64813 3.65924 3.66686 3.67705 3.69032 3.69601 3.70496 3.72181 3.73091 3.73357 3.73555 3.73752 3.75097 3.75316 3.76499 3.77433 3.78805 3.79245 3.81229 3.81768 3.83097 3.84181 3.84836 3.85155 3.85556 3.85808 3.86005 3.87862 3.88358 3.88601 3.89265 3.89546 3.90194 3.91177 3.91252 3.92162 3.93058 3.94026 3.94317 3.94933 3.95994 3.97480 3.97997 3.99101 3.99323 4.00108 4.00584 4.00770 4.01182 4.01783 4.02339 4.03073 4.03469 4.03640 4.04535 4.04659 4.05201 4.05923 4.06531 4.06899 4.07222 4.07595 4.08471 4.08966 4.10223 4.11014 4.12233 4.13088 4.13546 4.14049 4.15366 4.15756 4.16793 4.16905 4.18302 4.19193 4.20620 4.23442 4.23628 4.24726 4.25267 4.25723 4.28419 4.29413 4.29847 4.30253 4.30405 4.31866 4.32132 4.33220 4.33944 4.35192 4.35330 4.36761 4.37654 4.38238 4.38850 4.39822 4.41387 4.42275 4.43271 4.45228 4.45658 4.48173 4.49533 4.50081 4.54278 4.55815 4.58145 4.59994 4.61420 4.62923 4.63478 4.66531 4.69660 4.70268 4.70929 4.73300 4.75470 4.76077 4.76407 4.78404 4.79414 4.79897 4.81946 4.82817 4.83914 4.85038 4.86826 4.87805 4.88124 4.89240 4.90341 4.92302 4.96579 4.97530 4.98058 4.99859 5.00506 5.01726 5.02361 5.04956 5.09276 5.10157 5.10788 5.11636 5.12737 5.13404 5.15104 5.16713 5.17748 5.19184 5.19711 5.19936 5.21994 5.23002 5.24614 5.27243 5.28159 5.28250 5.29383 5.31071 5.32962 5.34496 5.35788 5.38854 5.40048 5.40647 5.41359 5.41912 5.43399 5.43737 5.45131 5.46022 5.46610 5.46942 5.47743 5.48190 5.48967 5.49865 5.51803 5.52169 5.53907 5.58116 5.59817 5.60041 5.60896 5.61483 5.64621 5.65352 5.67991 5.68388 5.68798 5.70549 5.73339 5.74713 5.76222 5.90029 5.90884 5.94239 5.96768 5.98499 5.99324 6.02486 6.07159 6.12119 6.14259 6.15727 6.20469 6.21532 6.24736 6.30739 6.31661 6.33109 6.38493 6.47818 6.49144 6.55096 6.55215 6.62713 6.65653 6.67813 6.69819 6.70673 6.77097 6.82230 6.82524 6.85691 6.87226 6.87635 6.87856 6.88273 6.91236 6.91434 6.91859 6.92114 6.92216 6.92289 6.92404 6.92712 6.92778 6.92909 6.92980 6.93121 6.93242 6.93400 6.93486 6.93591 6.93649 6.93732 6.93874 6.93947 6.94201 6.94215 6.94679 6.94972 6.95138 7.03460 7.04098 7.04534 7.04738 7.04995 7.05764 7.07238 7.07890 7.08012 7.08413 7.08799 7.10006 7.10977 7.12021 7.13738 7.13975 7.14305 7.14575 7.14981 7.16060 7.18901 7.19992 7.21372 7.21972 7.22813 7.23866 7.29049 7.31663 7.37275 7.39789 7.42037 7.45715 7.45733 7.46423 7.46509 7.46837 7.47062 7.47281 7.47809 7.48190 7.52223 7.58762 7.61313 7.61390 7.62125 7.70695 7.71078 7.71685 7.71859 7.71949 7.72538 8.17193 8.33993 8.36457 8.37183 8.37545 8.38438 8.38821 8.39108 8.39525 8.39737 8.40539 8.47167 8.54371 8.54713 8.54775 8.55140 8.55591 8.56030 8.62445 8.63154 8.63353 8.78000 8.78135 8.78278 8.86190 8.86775 8.86938 8.87591 8.87962 8.88450 8.96526 8.97649 8.97885 9.02096 9.02371 9.03135 9.07320 9.07528 9.07684 9.08999 9.09851 9.12503 9.18269 9.18844 9.19800 9.20629 9.21577 9.22291 15.38548 16.29133 22.91218 22.91627 22.93468 22.97022 23.39575 23.42072 23.47417 23.47928 23.65105 23.78156 44.18030 44.23139 44.33025 44.37452 44.39228 57.29378 57.30637 57.31282 57.31889 57.33955 57.36657 57.38226 57.40615 57.54185 2-A. -2.3159 -0.6053 -0.6221 2.4732 -133.0999 -169.3076 -154.1942 8.8861 -1.9794 0.5049 19.1006 -17.1070 -1.9936 8.8861 -1.9794 0.5049 -20.1751 -46.6770 -37.0218 -5.2887 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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)|Beta|Orbitals: 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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) GINC-NODO02 CECILIA 2025-06-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-2030.6794542 S2=0.752832 S2-1=0. 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