Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 83 84 424 (5D, 7F) def2SVP 138 138 C1[X(C11H28BN3O4P)] C1[X(C11H28BN3O4P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 279.920161 0 2 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;38,39,30,32,33,34,36,35,37/E:(1,2,3,4,5,6)(8,9,10);(1,2)(4,5)(6,7)(8,9)/CRV:11.4;4.3,5.3,6.1,7.1/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBCHC3C3O1OO1OCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s30;s30;s32;s32;s33;s33;s35;s37;s38;s38;s38;s39;s39;s39;s30;s29;s29;/rC:.0463,-.0916,.4918;-1.3607,-.7079,-.2117;.0462,1.4924,-.1811;1.4532,-.7081,-.2119;1.2481,2.2805,.0513;1.2659,3.1312,-.6485;1.293,2.6815,1.0826;2.1482,1.6766,-.115;-1.1557,2.2804,.0515;-1.1745,3.1304,-.6491;-2.0558,1.676,-.1133;-1.1998,2.6824,1.0825;-1.6492,-.5494,-1.6225;-1.1309,.3296,-2.025;-1.3459,-1.4369,-2.2104;-2.7331,-.4039,-1.7729;-2.0665,-1.8103,.411;-3.1561,-1.6483,.3454;-1.8364,-2.7754,-.0796;-1.7921,-1.8874,1.4707;2.1601,-1.8094,.4114;1.884,-1.8876,1.4706;1.9328,-2.7746,-.0804;3.2496,-1.6453,.3478;1.7424,-.549,-1.6225;1.441,-1.437,-2.2106;1.2227,.3291,-2.0253;2.826,-.4016,-1.7722;.0463,-.2653,2.4139;-3.447,2.1679,3.5144;-4.199,2.1272,2.7543;-3.9635,1.3523,4.6111;-3.0183,3.5758,3.5612;-4.4076,.2288,4.4481;-3.8816,1.9124,5.8222;-3.1495,4.3332,2.6277;-2.4137,3.9252,4.7023;-4.3435,1.1397,6.9088;-1.9456,5.2574,4.7711;-4.2665,1.7794,7.7952;-5.3859,.8215,6.7601;-3.7224,.2409,7.0498;-1.492,5.3723,5.7623;-1.1978,5.4535,3.9884;-2.7705,5.9747,4.6472;-2.6041,1.629,3.1349;.6962,.4669,3.0726;-.6036,-1.1039,2.9306; /usr/local/CompChem/Gaussian/g16/g16 Output=4fos_2COOMe_add1.log chk=4fos_2COOMe_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 41 42 43 44 45 46 47 48 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 12 13 13 13 17 17 17 21 21 21 25 25 25 29 29 30 30 30 30 32 32 33 33 35 37 38 38 38 39 39 39 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 46 14 15 16 18 19 20 22 23 24 26 27 28 47 48 31 32 33 46 34 35 36 37 38 39 40 41 42 43 44 45 1.6895 1.721 1.6895 1.93 1.4487 1.4495 1.4559 1.4559 1.4495 1.4487 1.1017 1.1075 1.0966 1.1017 1.0966 1.1075 2.7008 1.097 1.107 1.1038 1.1035 1.1069 1.0974 1.0974 1.1069 1.1035 1.107 1.097 1.1039 1.18 1.18 1.07 1.4611 1.4724 1.07 1.2191 1.3369 1.2092 1.3379 1.4111 1.4137 1.0959 1.1 1.1015 1.0961 1.1001 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 9 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 47 31 31 31 32 32 33 30 30 34 30 30 36 32 33 35 35 35 40 40 41 37 37 37 43 43 44 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 30 30 30 30 30 30 32 32 32 33 33 33 35 37 38 38 38 38 38 38 39 39 39 39 39 39 46 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 46 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 47 48 48 32 33 46 33 46 46 34 35 35 36 37 37 38 39 40 41 42 41 42 42 43 44 45 44 45 45 30 99.9558 112.763 112.4482 99.9652 118.1814 112.4564 122.1025 120.2661 113.8686 115.8346 115.8335 111.2824 120.281 122.1199 113.8787 109.2661 112.2178 110.8123 108.1371 108.398 107.899 109.2725 110.8084 112.2162 108.3986 108.1387 107.8959 125.913 110.5415 112.0148 110.0343 108.5505 107.9629 107.6039 110.0968 111.807 110.2781 107.8644 108.337 108.3541 110.2739 111.7976 110.1071 108.357 108.3364 107.8657 112.0124 110.5424 110.0411 108.5486 107.6005 107.9628 120.0 120.0 120.0 105.2796 105.2796 106.4093 127.7948 105.2796 105.2796 122.8806 115.1172 121.9777 122.8744 114.1017 122.9496 116.622 115.9292 106.27 111.3795 111.1516 110.1639 109.464 108.3966 106.2494 111.0044 111.1395 110.084 110.1061 108.2606 118.8607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 3 3 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 3 10 11 9 31 31 33 33 46 46 31 31 32 32 46 46 31 32 33 30 34 30 36 32 32 32 33 33 33 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 12 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 33 33 35 35 35 37 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 12 12 12 46 32 32 32 32 32 32 33 33 33 33 33 33 46 46 46 35 35 37 37 38 38 38 39 39 39 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 47 48 47 48 47 48 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 46 46 46 30 34 35 34 35 34 35 36 37 36 37 36 37 12 12 12 38 38 39 39 40 41 42 43 44 45 46.5884 -156.6071 -58.7303 98.0742 172.839 -30.3565 -171.2075 55.7572 -55.7594 171.2053 66.5251 -66.5101 -98.1556 58.7766 156.5317 -46.5361 30.2708 -172.7969 -155.1923 24.8077 -39.4975 140.5026 76.2165 -103.7835 -24.8943 96.3016 -144.0505 176.9445 -61.8595 57.7884 139.8907 -100.2265 20.3974 -61.5076 58.3751 178.999 163.6471 -76.4207 44.2711 -61.2663 58.6659 179.3577 -163.5722 -44.1939 76.4903 61.3406 -179.281 -58.5969 -20.1996 100.4188 -139.696 -178.9206 -58.3022 61.583 -96.4373 24.7553 143.9161 61.845 -176.9624 -57.8016 -99.0387 140.366 23.3137 -111.6115 49.2143 -132.553 173.1028 -8.6644 -63.0087 115.2241 -23.3488 159.7028 -147.2374 35.8143 88.8741 -88.0742 69.3775 -179.2003 -42.0447 -178.5988 -0.3485 177.9403 0.9945 -176.0323 -56.0403 64.948 179.5409 -60.7859 59.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 444 A 424 A 708 444 1852.0118295717 48 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 46 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00077 0.00143 0.00174 0.00244 0.00381 0.00444 0.00509 0.00703 0.00809 0.00891 0.01073 0.01150 0.01333 0.01452 0.01476 0.01531 0.01655 0.01919 0.02330 0.02452 0.02516 0.03370 0.04043 0.04639 0.04830 0.05397 0.05723 0.06365 0.06747 0.07047 0.07224 0.07277 0.07298 0.07325 0.07380 0.07448 0.07526 0.07541 0.07556 0.07608 0.07783 0.08309 0.09139 0.10244 0.10284 0.10634 0.10668 0.11418 0.11474 0.14094 0.14588 0.15041 0.15561 0.15815 0.15893 0.15921 0.15967 0.15990 0.15997 0.16001 0.16002 0.16003 0.16005 0.16009 0.16016 0.16026 0.16030 0.16043 0.16060 0.16090 0.16159 0.16183 0.16268 0.16551 0.17072 0.17106 0.18712 0.18870 0.21306 0.21848 0.22836 0.23465 0.24295 0.24406 0.25060 0.25196 0.25412 0.26126 0.26242 0.26321 0.27415 0.27831 0.31591 0.32872 0.32916 0.32927 0.32928 0.32953 0.33176 0.33241 0.33276 0.33286 0.33357 0.33481 0.33497 0.33522 0.33658 0.33671 0.33685 0.33987 0.34022 0.34045 0.34097 0.34120 0.34141 0.34220 0.34386 0.35147 0.35970 0.36311 0.37123 0.37366 0.38078 0.38164 0.38369 0.38449 0.38775 0.39809 0.40403 0.43526 0.43778 0.45599 0.57137 0.57868 0.94866 1.00372 1.24261 -2.80110577e-09 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 R42 R43 R44 R45 R46 R47 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.19745 3.21581 3.20214 3.51675 2.73933 2.74535 2.74848 2.74877 2.73589 2.73543 2.08282 2.09120 2.07273 2.08133 2.07203 2.09264 5.14680 2.07430 2.09190 2.08364 2.08268 2.09196 2.07287 2.07832 2.09016 2.08689 2.09045 2.07354 2.08708 2.28805 2.27883 2.07263 2.85143 2.84461 2.09630 2.27194 2.52163 2.27416 2.52337 2.68079 2.67618 2.06998 2.07757 2.07738 2.07033 2.07868 2.07807 1.77807 1.93233 1.98041 1.76057 1.99699 1.99282 2.11213 2.07456 1.98871 2.04218 2.04927 1.95903 2.10012 2.15616 2.00354 1.91156 1.95606 1.92863 1.88781 1.89220 1.88602 1.90789 1.93441 1.95673 1.88462 1.88737 1.89085 1.73904 1.92750 1.96557 1.91110 1.89474 1.88203 1.88050 1.90989 1.96164 1.93918 1.88032 1.86875 1.90083 1.91712 1.95446 1.92812 1.89257 1.88681 1.88299 1.95965 1.92727 1.92150 1.89576 1.87838 1.87882 1.96715 2.13408 2.16793 1.87926 1.89582 1.87512 2.02901 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0.00008 0.00000 0.00001 0.00002 -0.00006 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 -0.00008 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 -0.00014 -0.00006 -0.00006 -0.00007 0.00016 0.00003 0.00003 0.00006 0.00005 0.00000 -0.00000 -0.00003 -0.00002 -0.00006 -0.00005 -0.00004 -0.00003 0.00003 0.00006 0.00004 0.00001 0.00001 -0.00000 0.00001 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00008 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00004 -0.00005 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00016 0.00021 0.00008 0.00022 0.00009 0.00025 0.00011 -0.00002 -0.00006 -0.00001 -0.00005 -0.00002 -0.00006 -0.00001 0.00011 0.00000 0.00012 -0.00003 0.00009 -0.00021 -0.00021 -0.00020 -0.00020 -0.00020 -0.00020 -0.00027 -0.00026 -0.00026 -0.00014 -0.00013 -0.00014 0.00020 0.00019 0.00020 0.00007 0.00005 0.00007 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00007 -0.00007 -0.00006 0.00011 0.00011 0.00011 -0.00000 -0.00000 -0.00001 -0.00020 -0.00019 -0.00019 -0.00008 -0.00008 -0.00008 0.00007 0.00008 0.00007 -0.00012 0.00015 0.00013 0.00019 0.00016 0.00013 0.00010 0.00003 0.00004 -0.00001 -0.00000 0.00005 0.00007 -0.00005 -0.00002 -0.00007 0.00005 0.00002 0.00001 0.00002 -0.00014 -0.00015 -0.00015 -0.00010 -0.00010 -0.00010 3.19745 3.21581 3.20215 3.51674 2.73934 2.74535 2.74847 2.74876 2.73589 2.73543 2.08283 2.09120 2.07273 2.08133 2.07204 2.09264 5.14637 2.07430 2.09190 2.08364 2.08268 2.09196 2.07287 2.07832 2.09015 2.08689 2.09044 2.07354 2.08709 2.28805 2.27883 2.07263 2.85143 2.84461 2.09630 2.27194 2.52162 2.27416 2.52337 2.68080 2.67618 2.06998 2.07757 2.07738 2.07033 2.07868 2.07807 1.77806 1.93235 1.98040 1.76056 1.99703 1.99279 2.11208 2.07456 1.98869 2.04219 2.04928 1.95903 2.10013 2.15620 2.00352 1.91156 1.95607 1.92863 1.88780 1.89219 1.88601 1.90789 1.93440 1.95675 1.88462 1.88736 1.89086 1.73912 1.92750 1.96558 1.91109 1.89474 1.88203 1.88050 1.90986 1.96165 1.93919 1.88032 1.86875 1.90083 1.91713 1.95446 1.92813 1.89257 1.88681 1.88299 1.95964 1.92728 1.92151 1.89577 1.87838 1.87881 1.96719 2.13403 2.16793 1.87929 1.89583 1.87514 2.02900 1.85992 1.91878 2.15515 1.97038 2.15766 2.17995 1.94759 2.15513 2.03221 2.02934 1.85386 1.93342 1.93166 1.92469 1.92480 1.89554 1.85514 1.93477 1.93365 1.92348 1.92368 1.89332 1.80971 0.89681 -2.75618 -0.96362 1.66658 3.05222 -0.60077 -2.94012 0.93467 -0.94856 2.92624 1.19895 -1.20945 -1.86051 1.03847 2.55068 -0.83353 0.40025 -2.98396 -2.55377 0.76009 -0.52345 2.79041 1.49289 -1.47644 -0.55789 1.56358 -2.62778 3.07181 -1.08991 1.00192 2.69040 -1.50453 0.63051 -0.92798 1.16027 -2.98786 2.74067 -1.44730 0.65730 -1.09784 0.99737 3.10198 -2.82810 -0.75283 1.36246 1.01347 3.08874 -1.07915 -0.24997 1.85397 -2.32988 3.11402 -1.06522 1.03411 -1.77368 0.34485 2.41710 1.13746 -3.02720 -0.95494 -1.44522 2.73340 0.69495 -1.53136 0.92669 -2.21314 3.05713 -0.08270 -1.08078 2.06258 0.31076 -2.79724 -1.81094 1.36424 2.35801 -0.75000 1.45649 -2.81643 -0.60360 -3.12610 0.01727 -3.12437 0.05025 3.13733 -1.05564 1.04795 -3.13842 -1.04814 1.05487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001005 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.296327e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 12 13 13 13 17 17 17 21 21 21 25 25 25 29 29 30 30 30 30 32 32 33 33 35 37 38 38 38 39 39 39 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 46 14 15 16 18 19 20 22 23 24 26 27 28 47 48 31 32 33 46 34 35 36 37 38 39 40 41 42 43 44 45 1.692 1.7017 1.6945 1.861 1.4496 1.4528 1.4544 1.4546 1.4478 1.4475 1.1022 1.1066 1.0968 1.1014 1.0965 1.1074 2.7236 1.0977 1.107 1.1026 1.1021 1.107 1.0969 1.0998 1.1061 1.1043 1.1062 1.0973 1.1044 1.2108 1.2059 1.0968 1.5089 1.5053 1.1093 1.2023 1.3344 1.2034 1.3353 1.4186 1.4162 1.0954 1.0994 1.0993 1.0956 1.1 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 9 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 47 31 31 31 32 32 33 30 30 34 30 30 36 32 33 35 35 35 40 40 41 37 37 37 43 43 44 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 30 30 30 30 30 30 32 32 32 33 33 33 35 37 38 38 38 38 38 38 39 39 39 39 39 39 46 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 46 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 47 48 48 32 33 46 33 46 46 34 35 35 36 37 37 38 39 40 41 42 41 42 42 43 44 45 44 45 45 30 101.876 110.7145 113.4692 100.8731 114.4188 114.1801 121.0159 118.8633 113.9445 117.008 117.4147 112.2439 120.3283 123.5391 114.7942 109.5241 112.0742 110.5022 108.1633 108.4148 108.0609 109.3143 110.8334 112.1125 107.9806 108.1384 108.338 99.6398 110.4374 112.6188 109.498 108.5605 107.8326 107.7446 109.4285 112.394 111.1069 107.7344 107.0715 108.9097 109.8431 111.9825 110.4733 108.4363 108.1061 107.8873 112.2795 110.4243 110.094 108.6193 107.6233 107.6482 112.7093 122.2738 124.2132 107.6737 108.6223 107.4363 116.254 106.5676 109.9388 123.4808 112.8944 123.6247 124.9013 111.5891 123.4801 116.437 116.2726 106.2183 110.777 110.6763 110.277 110.2827 108.6064 106.2917 110.8545 110.7902 110.2072 110.2183 108.4794 103.6793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 3 3 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 3 10 11 9 31 31 33 33 46 46 31 31 32 32 46 46 31 32 33 30 34 30 36 32 32 32 33 33 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 12 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 33 33 35 35 35 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 12 12 12 46 32 32 32 32 32 32 33 33 33 33 33 33 46 46 46 35 35 37 37 38 38 38 39 39 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 47 48 47 48 47 48 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 46 46 46 30 34 35 34 35 34 35 36 37 36 37 36 37 12 12 12 38 38 39 39 40 41 42 43 44 51.371 -157.9219 -55.2242 95.4829 174.865 -34.4279 -168.4552 53.5564 -54.3477 167.6639 68.6959 -69.2925 -106.5987 59.4937 146.1431 -47.7644 22.9343 -170.9733 -146.3081 43.5619 -29.9796 159.8904 85.5478 -84.5822 -31.9493 89.6012 -150.5455 176.0099 -62.4396 57.4137 154.1371 -86.2144 36.114 -53.1729 66.4756 -171.196 157.0297 -82.9236 37.6613 -62.903 57.1437 177.7286 -162.0367 -43.132 78.0643 58.0716 176.9763 -61.8274 -14.3286 106.2183 -133.4987 178.4204 -61.0326 59.2503 -101.6132 19.7694 138.5009 65.1764 -173.441 -54.7095 -82.8092 156.608 39.8132 -87.7337 53.0866 -126.8107 175.15 -4.7473 -61.9315 118.1712 17.8038 -160.2724 -103.7583 78.1654 135.1008 -42.9754 83.4532 -161.3684 -34.5801 -179.1147 0.9882 -179.0137 2.8779 179.7639 -60.475 60.0515 -179.8127 -60.0484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0357887608 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 0 0 0 0 0 0 0 0 279.920161 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5.635028 5.003281 5.266618 1.210785 4.058127 4.595531 4.783600 4.608529 5.052865 5.556751 5.625070 4.228520 6.543659 5.251431 7.207067 7.208241 6.243416 5.205509 5.434033 6.213161 2.964828 0.000000 2.704454 3.355512 4.086748 3.655810 4.759813 5.822678 4.636865 4.781224 4.591668 5.675874 4.565948 4.396262 4.789234 5.259554 5.219935 5.365025 3.121032 3.985779 3.541750 2.258298 3.601567 2.740787 4.081676 4.444007 5.059198 5.480535 5.423187 5.722678 1.205903 3.668195 4.029049 3.891053 4.819096 3.659370 4.934229 5.872495 4.835786 5.664615 6.155903 6.551893 6.098238 5.238417 6.308231 6.522451 6.898339 2.693929 2.135917 0.000000 C11H28BN3O4P(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 0 0 0 0 0 0 0 0 279.920161 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;38,39,30,32,33,34,36,35,37/E:(1,2,3,4,5,6)(8,9,10);(1,2)(4,5)(6,7)(8,9)/CRV:11.4;4.3,5.3,6.1,7.1/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBCHC3C3O1OO1OCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s30;s30;s32;s32;s33;s33;s35;s37;s38;s38;s38;s39;s39;s39;s30;s29;s29;/rC:-1.9501,-.1644,-.3501;-1.4259,-.921,1.0697;-1.9652,1.4736,.1111;-3.6028,-.4409,-.6015;-2.6168,2.4083,-.7929;-2.9244,3.3073,-.2343;-1.9484,2.7255,-1.6158;-3.5107,1.9535,-1.2369;-.7438,2.02,.6817;-.9781,2.9529,1.2183;-.3009,1.319,1.399;.0125,2.2492,-.094;-2.0721,-.6558,2.3398;-2.4461,.3757,2.3716;-2.9166,-1.3431,2.5395;-1.3412,-.7753,3.1567;-.8208,-2.2387,.9798;-.1437,-2.3904,1.836;-1.5733,-3.0504,.9971;-.2157,-2.3343,.0698;-4.0421,-1.3565,-1.6334;-3.2074,-1.581,-2.3134;-4.415,-2.3083,-1.211;-4.8572,-.9067,-2.2275;-4.6319,-.0436,.3358;-4.9959,-.893,.9438;-4.2548,.7346,1.0112;-5.4981,.3748,-.2067;-.8813,-.5379,-1.8271;1.9031,-.2613,.3541;1.4354,-.5477,1.304;2.8382,-1.3744,-.0501;2.5208,1.1021,.5143;2.5021,-2.5258,-.1326;4.0762,-.946,-.3037;2.7691,1.6259,1.5689;2.7275,1.6897,-.6668;5.0141,-1.9297,-.71;3.327,2.9722,-.6325;5.9594,-1.4014,-.8752;5.1371,-2.6963,.0684;4.6849,-2.4206,-1.6368;3.4157,3.298,-1.6748;2.7051,3.6801,-.0649;4.3202,2.9264,-.1628;1.1027,-.2262,-.4132;-.8049,.3939,-2.5964;-.4786,-1.6492,-2.0659; 0.4645662 0.1763264 0.1521851 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= 440 440 440 440 440 MxSgAt= 48 MxSgA2= 48. 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= 441 440 441 441 441 MxSgAt= 48 MxSgA2= 48. 1 0.7531 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 41 42 43 44 45 46 47 48 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B C H C C O O O O C C H H H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 1 -0.06631 0.02198 0.01550 0.05925 -0.00087 0.00040 0.00019 0.00003 0.00484 0.00001 0.00008 0.00013 -0.00094 0.00009 0.00088 0.00012 -0.00114 -0.00007 -0.00007 0.00016 0.02663 -0.00062 -0.00019 -0.00005 0.00422 0.00010 0.00035 0.00038 0.07942 0.00509 -0.00007 -0.00023 -0.00023 0.00017 0.00033 0.00018 0.00010 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00026 -0.00923 -0.00943 -120.09345 7.10059 5.00820 19.14274 -0.97290 1.78637 0.82933 0.14629 5.44181 0.04247 0.34817 0.57247 -1.06199 0.42290 3.93567 0.54005 -1.27769 -0.31443 -0.32341 0.69494 29.94195 -2.79270 -0.82718 -0.22733 4.74803 0.45017 1.57651 1.71947 113.91178 5.72209 -0.31609 -0.26043 -0.25783 -0.10098 -0.20157 -0.11199 -0.06299 -0.00593 -0.00775 -0.00087 0.02154 0.03625 -0.00116 0.02593 0.01201 -1.17487 -41.25853 -42.13902 -42.85233 2.53367 1.78705 6.83061 -0.34716 0.63742 0.29593 0.05220 1.94177 0.01515 0.12424 0.20427 -0.37894 0.15090 1.40434 0.19270 -0.45591 -0.11220 -0.11540 0.24797 10.68403 -0.99650 -0.29516 -0.08112 1.69421 0.16063 0.56254 0.61355 40.64655 2.04179 -0.11279 -0.09293 -0.09200 -0.03603 -0.07192 -0.03996 -0.02248 -0.00212 -0.00277 -0.00031 0.00768 0.01293 -0.00041 0.00925 0.00429 -0.41922 -14.72207 -15.03625 -40.05886 2.36850 1.67056 6.38533 -0.32453 0.59587 0.27663 0.04880 1.81519 0.01417 0.11614 0.19096 -0.35424 0.14106 1.31280 0.18014 -0.42619 -0.10488 -0.10788 0.23181 9.98756 -0.93154 -0.27592 -0.07583 1.58377 0.15016 0.52587 0.57355 37.99688 1.90869 -0.10544 -0.08687 -0.08600 -0.03368 -0.06724 -0.03735 -0.02101 -0.00198 -0.00258 -0.00029 0.00718 0.01209 -0.00039 0.00865 0.00401 -0.39189 -13.76237 -14.05606 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 41 42 43 44 45 46 47 48 0.036938 0.035802 -0.008537 0.030578 -0.001938 -0.001158 -0.002850 -0.000552 -0.001814 -0.001516 -0.003212 -0.002281 0.000146 -0.000241 0.000323 -0.001080 -0.002139 -0.002047 -0.001233 -0.004847 0.024851 0.020626 0.004608 0.003668 0.007709 0.002047 0.000951 0.001727 0.094157 0.008137 0.000927 0.002125 0.001401 0.000992 0.001082 0.001404 0.001332 0.000925 0.000584 0.000721 0.000655 0.000975 0.000516 0.000321 0.000399 0.008346 -0.004438 -0.007210 -0.032440 -0.013078 0.011284 -0.016875 0.004434 0.002266 0.005843 0.002746 -0.000681 0.000874 -0.001718 0.002378 -0.002368 -0.001395 -0.001301 -0.001530 0.000785 0.000323 0.001044 0.005709 -0.013491 -0.012455 -0.001217 -0.002830 -0.004020 -0.001200 -0.000602 -0.000689 -0.154419 -0.005702 -0.001926 -0.001309 -0.000482 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-0.000029 0.000034 0.000046 0.000020 -0.000050 0.000082 -0.000069 0.000083 0.000114 0.000932 -0.022249 0.010643 -0.6561 0.3386 0.6745 0.0158 0.8997 -0.4363 0.7545 0.2756 0.5956 -0.1081 -0.0385 0.1466 -23.363 -8.329 31.692 -8.336 -2.972 11.309 -7.793 -2.778 10.571 1 P 31 -0.4379 0.8718 -0.2196 -0.1822 0.1532 0.9713 0.8804 0.4654 0.0917 -0.0322 -0.0229 0.0551 -1.242 -0.884 2.127 -0.443 -0.316 0.759 -0.414 -0.295 0.709 2 N 14 -0.2288 -0.6883 0.6884 0.8587 0.1903 0.4758 -0.4585 0.7 0.5475 -0.0259 -0.0239 0.0498 -0.998 -0.923 1.922 -0.356 -0.33 0.686 -0.333 -0.308 0.641 3 N 14 0.1644 0.8513 -0.4982 -0.0365 0.51 0.8594 0.9857 -0.1231 0.1149 -0.0194 -0.0126 0.032 -0.75 -0.486 1.235 -0.267 -0.173 0.441 -0.25 -0.162 0.412 4 N 14 0.6617 0.1068 0.7422 0.6944 0.2863 -0.6602 -0.283 0.9522 0.1153 -0.0028 -0.0023 0.0051 -0.382 -0.307 0.689 -0.136 -0.11 0.246 -0.127 -0.103 0.23 5 C 13 0.9413 0.2386 0.2388 -0.1631 -0.2979 0.9406 -0.2956 0.9243 0.2415 -0.0016 -0.0013 0.0029 -0.828 -0.716 1.545 -0.296 -0.256 0.551 -0.276 -0.239 0.515 6 H 1 0.7287 0.0873 -0.6793 0.6727 0.0946 0.7338 -0.1284 0.9917 -0.0102 -0.003 -0.003 0.006 -1.617 -1.58 3.197 -0.577 -0.564 1.141 -0.539 -0.527 1.066 7 H 1 0.723 0.4385 -0.5338 0.4616 0.2683 0.8455 -0.514 0.8578 0.0084 -0.0025 -0.0021 0.0046 -1.355 -1.097 2.452 -0.484 -0.392 0.875 -0.452 -0.366 0.818 8 H 1 -0.3727 0.6893 -0.6213 0.8871 0.4611 -0.0205 -0.2724 0.5588 0.7833 -0.0054 -0.0021 0.0075 -0.73 -0.275 1.005 -0.26 -0.098 0.359 -0.243 -0.092 0.335 9 C 13 0.0053 -0.6922 0.7217 0.9999 -0.0027 -0.0099 0.0087 0.7217 0.6922 -0.002 -0.0015 0.0035 -1.078 -0.809 1.887 -0.385 -0.289 0.673 -0.36 -0.27 0.629 10 H 1 0.9006 -0.4099 0.1448 0.4341 0.8306 -0.3489 0.0228 0.3771 0.9259 -0.0033 -0.003 0.0063 -1.745 -1.592 3.337 -0.623 -0.568 1.191 -0.582 -0.531 1.113 11 H 1 0.3057 -0.6453 0.7001 0.9239 0.0233 -0.3819 0.2301 0.7636 0.6033 -0.0052 -0.0026 0.0078 -2.792 -1.379 4.171 -0.996 -0.492 1.488 -0.931 -0.46 1.391 12 H 1 0.5097 0.7891 0.3427 0.6264 -0.6135 0.4809 -0.5897 0.0305 0.807 -0.0026 -0.0019 0.0046 -0.354 -0.26 0.614 -0.126 -0.093 0.219 -0.118 -0.087 0.205 13 C 13 0.6596 -0.4805 0.5779 0.5257 0.8445 0.1021 -0.5371 0.2365 0.8097 -0.0018 -0.0016 0.0034 -0.949 -0.88 1.828 -0.338 -0.314 0.652 -0.316 -0.293 0.61 14 H 1 -0.5207 0.8039 -0.2874 0.563 0.5764 0.5923 -0.6418 -0.1466 0.7527 -0.0015 -0.0012 0.0027 -0.793 -0.64 1.433 -0.283 -0.228 0.511 -0.264 -0.214 0.478 15 H 1 -0.582 0.8046 -0.1183 0.7566 0.589 0.284 -0.2982 -0.0758 0.9515 -0.0017 -0.0014 0.003 -0.881 -0.737 1.618 -0.314 -0.263 0.577 -0.294 -0.246 0.54 16 H 1 -0.0862 0.7449 0.6615 0.9529 -0.1322 0.273 -0.2909 -0.6539 0.6984 -0.0032 -0.0029 0.0061 -0.424 -0.388 0.812 -0.151 -0.139 0.29 -0.141 -0.13 0.271 17 C 13 0.4963 0.6605 0.5635 0.8665 -0.4168 -0.2746 -0.0535 -0.6245 0.7792 -0.0023 -0.002 0.0043 -1.229 -1.06 2.289 -0.438 -0.378 0.817 -0.41 -0.354 0.763 18 H 1 0.9152 -0.3188 0.2466 0.0145 0.6374 0.7704 0.4028 0.7014 -0.588 -0.0023 -0.0018 0.0041 -1.211 -0.987 2.198 -0.432 -0.352 0.784 -0.404 -0.329 0.733 19 H 1 -0.6054 0.4955 0.6229 0.7844 0.2387 0.5725 0.135 0.8352 -0.5331 -0.0065 -0.0043 0.0108 -3.462 -2.313 5.774 -1.235 -0.825 2.06 -1.155 -0.771 1.926 20 H 1 0.0697 0.817 -0.5724 0.397 0.5036 0.7673 0.9152 -0.2807 -0.2893 -0.019 -0.0133 0.0323 -2.543 -1.791 4.334 -0.907 -0.639 1.546 -0.848 -0.597 1.446 21 C 13 0.0601 0.8353 -0.5465 -0.1831 0.5474 0.8166 0.9813 0.051 0.1858 -0.0151 -0.0066 0.0217 -8.05 -3.533 11.583 -2.872 -1.261 4.133 -2.685 -1.179 3.864 22 H 1 0.0762 0.0543 0.9956 -0.3969 0.9176 -0.0197 0.9147 0.3937 -0.0915 -0.0035 -0.0025 0.006 -1.851 -1.355 3.206 -0.661 -0.484 1.144 -0.618 -0.452 1.07 23 H 1 0.2133 0.9514 0.2222 -0.4722 -0.0987 0.876 0.8553 -0.2917 0.4282 -0.0037 -0.0023 0.0059 -1.953 -1.214 3.167 -0.697 -0.433 1.13 -0.651 -0.405 1.056 24 H 1 0.0419 0.7883 -0.6138 0.3727 0.5577 0.7417 0.927 -0.2599 -0.2705 -0.0054 -0.0043 0.0097 -0.719 -0.58 1.299 -0.256 -0.207 0.464 -0.24 -0.194 0.433 25 C 13 0.3881 0.3771 0.8409 -0.1105 0.9249 -0.3638 0.915 -0.0482 -0.4006 -0.0016 -0.0011 0.0028 -0.859 -0.61 1.468 -0.306 -0.217 0.524 -0.286 -0.203 0.49 26 H 1 0.0975 0.7722 -0.6278 0.7218 0.3794 0.5788 0.6852 -0.5097 -0.5204 -0.0022 -0.0012 0.0034 -1.175 -0.641 1.816 -0.419 -0.229 0.648 -0.392 -0.214 0.606 27 H 1 0.4598 0.8495 0.2589 -0.0713 -0.2553 0.9642 0.8852 -0.4618 -0.0569 -0.0016 -0.001 0.0027 -0.879 -0.537 1.416 -0.314 -0.192 0.505 -0.293 -0.179 0.472 28 H 1 0.0269 0.9236 -0.3825 0.7085 -0.2875 -0.6444 0.7052 0.2537 0.6621 -0.1914 -0.188 0.3794 -32.778 -32.189 64.967 -11.696 -11.486 23.182 -10.934 -10.737 21.671 29 B 11 -0.0935 0.9956 0.0106 -0.4278 -0.0498 0.9025 0.899 0.0798 0.4306 -0.0058 -0.0056 0.0114 -0.78 -0.749 1.529 -0.278 -0.267 0.546 -0.26 -0.25 0.51 30 C 13 -0.1356 0.9856 0.1009 0.6996 0.1673 -0.6946 0.7015 0.0236 0.7123 -0.002 -0.0012 0.0031 -1.041 -0.625 1.665 -0.371 -0.223 0.594 -0.347 -0.208 0.556 31 H 1 0.3401 0.7433 -0.5761 -0.1726 0.6516 0.7387 0.9244 -0.1518 0.3499 -0.0016 -0.0011 0.0027 -0.217 -0.152 0.368 -0.077 -0.054 0.131 -0.072 -0.051 0.123 32 C 13 -0.4131 0.063 0.9085 -0.3123 0.9273 -0.2062 0.8555 0.3689 0.3634 -0.0014 -9.0E-4 0.0024 -0.194 -0.125 0.319 -0.069 -0.044 0.114 -0.065 -0.042 0.106 33 C 13 0.4945 0.8605 -0.1226 -0.3904 0.3459 0.8532 0.7765 -0.3741 0.507 -0.0016 -9.0E-4 0.0025 0.117 0.066 -0.183 0.042 0.024 -0.065 0.039 0.022 -0.061 34 O 17 0.1243 0.9882 -0.0893 -0.4001 0.1323 0.9069 0.908 -0.077 0.4118 -0.0013 0.0 0.0013 0.097 -0.0 -0.097 0.035 -0.0 -0.035 0.032 -0.0 -0.032 35 O 17 -0.522 -0.1702 0.8358 -0.1472 0.9832 0.1082 0.8402 0.0665 0.5382 -0.0019 -8.0E-4 0.0028 0.139 0.06 -0.2 0.05 0.021 -0.071 0.047 0.02 -0.067 36 O 17 -0.3682 0.585 0.7226 -0.2079 0.7057 -0.6773 0.9062 0.3996 0.1382 -0.0011 -7.0E-4 0.0018 0.081 0.052 -0.134 0.029 0.019 -0.048 0.027 0.017 -0.045 37 O 17 0.2187 0.7538 -0.6196 0.1581 0.5992 0.7848 0.9629 -0.2696 0.0119 -6.0E-4 -5.0E-4 0.001 -0.075 -0.064 0.139 -0.027 -0.023 0.05 -0.025 -0.021 0.047 38 C 13 -0.3136 0.3537 0.8812 -0.484 0.7389 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-0.001748723 -0.006536915 -0.000573165 -0.002872104 0.004006323 0.001714314 0.002373361 0.000886600 -0.000132513 0.000453312 -0.000183983 0.000358202 0.000172593 -0.000453159 -0.000553921 0.000600967 -0.001265614 -0.000126170 -0.000029925 -0.000236685 -0.000025950 -0.000098579 0.000099255 -0.000016307 -0.000529938 0.000025144 0.019376425 -0.015093369 -0.011525381 0.011265707 0.011212207 0.001831912 -0.007961670 -0.010148786 0.003270100 0.036723217 0.007299010 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7532 0.7541 0.7532 0.7531 0.7532 0.7532 0.7532 0.7534 0.7534 0.7533 0.7533 0.7533 0.7532 0.7532 0.7531 0.7531 0.7531 0.7532 0.7531 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 0.7532 open 1 1 1 -1266.29746093895 -1266.29746184613 -0.000000907181 -1266.29746190337 -0.000000057235 -1266.29746190531 -0.000000001945 -1266.29746190701 -0.000000001698 -1266.29746190708 -0.000000000074 -1266.29746190710 -0.000000000018 -1266.29746191 7 0.7532 1.255725874316e+03 -6.863943100922e+03 2.392240294733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572458348 LenY= 1572260768 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. 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AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;38,39,30,32,33,34,36,35,37/E:(1,2,3,4,5,6)(8,9,10);(1,2)(4,5)(6,7)(8,9)/CRV:11.4;4.3,5.3,6.1,7.1/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBCHC3C3O1OO1OCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s30;s30;s32;s32;s33;s33;s35;s37;s38;s38;s38;s39;s39;s39;s30;s29;s29;/rC:.044,.1663,.7925;-1.5375,-.2566,.3646;.1849,1.7225,.1184;1.1675,-.6903,-.1431;1.5176,2.3029,.0696;1.5553,3.0731,-.7178;1.8004,2.7763,1.029;2.2636,1.5331,-.1627;-.8294,2.7017,.4762;-.8111,3.5279,-.2519;-1.8296,2.253,.454;-.6607,3.1271,1.4846;-1.9949,-.1473,-1.0066;-1.4918,.6866,-1.5131;-1.8182,-1.0717,-1.5894;-3.0787,.0552,-1.018;-2.2224,-1.2805,1.1347;-3.3112,-1.1242,1.0657;-2.0043,-2.3015,.7668;-1.9552,-1.2208,2.1969;1.9324,-1.7716,.4413;1.8524,-1.7355,1.5376;1.5792,-2.7617,.0973;2.9994,-1.6796,.1719;1.228,-.6154,-1.5875;.7626,-1.4938,-2.0728;.7234,.2909,-1.9454;2.2797,-.5671,-1.9212;.3617,.0898,2.6245;-2.8745,1.4791,3.0532;-3.3653,1.1138,2.1429;-3.4735,.7402,4.2246;-2.9815,2.9802,3.0876;-3.5362,-.4586,4.2907;-3.9274,1.5575,5.1767;-3.7578,3.6303,2.4372;-2.0739,3.5188,3.9057;-4.4895,.9403,6.3237;-2.1005,4.9293,4.0298;-4.7992,1.7541,6.9883;-5.3562,.3222,6.0487;-3.7476,.3014,6.8236;-1.2973,5.1917,4.7271;-1.9307,5.4113,3.0558;-3.0702,5.2684,4.4222;-1.8085,1.1769,3.0003;1.1463,.9327,2.9985;-.03,-.8229,3.3084; 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 41 42 43 44 45 46 47 48 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 12.9400000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4fos_2COOMe_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 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 5 5 9 9 9 12 13 13 13 17 17 17 21 21 21 25 25 25 29 29 30 30 30 30 32 32 33 33 35 37 38 38 38 39 39 39 2 3 4 29 13 17 5 9 21 25 6 7 8 10 11 12 46 14 15 16 18 19 20 22 23 24 26 27 28 47 48 31 32 33 46 34 35 36 37 38 39 40 41 42 43 44 45 1.692 1.7017 1.6945 1.861 1.4496 1.4528 1.4544 1.4546 1.4478 1.4475 1.1022 1.1066 1.0968 1.1014 1.0965 1.1074 2.7236 1.0977 1.107 1.1026 1.1021 1.107 1.0969 1.0998 1.1061 1.1043 1.1062 1.0973 1.1044 1.2108 1.2059 1.0968 1.5089 1.5053 1.1093 1.2023 1.3344 1.2034 1.3353 1.4186 1.4162 1.0954 1.0994 1.0993 1.0956 1.1 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 3 3 4 1 1 13 1 1 5 1 1 21 3 3 3 6 6 7 3 3 3 10 10 11 9 2 2 2 14 14 15 2 2 2 18 18 19 4 4 4 22 22 23 4 4 4 26 26 27 1 1 47 31 31 31 32 32 33 30 30 34 30 30 36 32 33 35 35 35 40 40 41 37 37 37 43 43 44 12 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 12 13 13 13 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 30 30 30 30 30 30 32 32 32 33 33 33 35 37 38 38 38 38 38 38 39 39 39 39 39 39 46 3 4 29 4 29 29 13 17 17 5 9 9 21 25 25 6 7 8 7 8 8 10 11 12 11 12 12 46 14 15 16 15 16 16 18 19 20 19 20 20 22 23 24 23 24 24 26 27 28 27 28 28 47 48 48 32 33 46 33 46 46 34 35 35 36 37 37 38 39 40 41 42 41 42 42 43 44 45 44 45 45 30 101.876 110.7145 113.4692 100.8731 114.4188 114.1801 121.0159 118.8633 113.9445 117.008 117.4147 112.2439 120.3283 123.5391 114.7942 109.5241 112.0742 110.5022 108.1633 108.4148 108.0609 109.3143 110.8334 112.1125 107.9806 108.1384 108.338 99.6398 110.4374 112.6188 109.498 108.5605 107.8326 107.7446 109.4285 112.394 111.1069 107.7344 107.0715 108.9097 109.8431 111.9825 110.4733 108.4363 108.1061 107.8873 112.2795 110.4243 110.094 108.6193 107.6233 107.6482 112.7093 122.2738 124.2132 107.6737 108.6223 107.4363 116.254 106.5676 109.9388 123.4808 112.8944 123.6247 124.9013 111.5891 123.4801 116.437 116.2726 106.2183 110.777 110.6763 110.277 110.2827 108.6064 106.2917 110.8545 110.7902 110.2072 110.2183 108.4794 103.6793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 29 2 2 4 4 29 29 2 2 3 3 29 29 2 2 3 3 4 4 1 1 1 17 17 17 1 1 1 13 13 13 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 25 25 25 1 1 1 21 21 21 3 10 11 9 31 31 33 33 46 46 31 31 32 32 46 46 31 32 33 30 34 30 36 32 32 32 33 33 33 1 1 1 1 1 1 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 12 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 33 33 35 35 35 37 37 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 21 21 21 21 21 21 25 25 25 25 25 25 12 12 12 46 32 32 32 32 32 32 33 33 33 33 33 33 46 46 46 35 35 37 37 38 38 38 39 39 39 13 17 13 17 13 17 5 9 5 9 5 9 21 25 21 25 21 25 47 48 47 48 47 48 14 15 16 14 15 16 18 19 20 18 19 20 6 7 8 6 7 8 10 11 12 10 11 12 22 23 24 22 23 24 26 27 28 26 27 28 46 46 46 30 34 35 34 35 34 35 36 37 36 37 36 37 12 12 12 38 38 39 39 40 41 42 43 44 45 51.371 -157.9219 -55.2242 95.4829 174.865 -34.4279 -168.4552 53.5564 -54.3477 167.6639 68.6959 -69.2925 -106.5987 59.4937 146.1431 -47.7644 22.9343 -170.9733 -146.3081 43.5619 -29.9796 159.8904 85.5478 -84.5822 -31.9493 89.6012 -150.5455 176.0099 -62.4396 57.4137 154.1371 -86.2144 36.114 -53.1729 66.4756 -171.196 157.0297 -82.9236 37.6613 -62.903 57.1437 177.7286 -162.0367 -43.132 78.0643 58.0716 176.9763 -61.8274 -14.3286 106.2183 -133.4987 178.4204 -61.0326 59.2503 -101.6132 19.7694 138.5009 65.1764 -173.441 -54.7095 -82.8092 156.608 39.8132 -87.7337 53.0866 -126.8107 175.15 -4.7473 -61.9315 118.1712 17.8038 -160.2724 -103.7583 78.1654 135.1008 -42.9754 83.4532 -161.3684 -34.5801 -179.1147 0.9882 -179.0137 2.8779 179.7639 -60.475 60.0515 -179.8127 -60.0484 60.4453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00033 0.00102 0.00132 0.00147 0.00189 0.00236 0.00253 0.00258 0.00289 0.00319 0.00480 0.00483 0.00509 0.00646 0.00723 0.00875 0.01027 0.01245 0.01658 0.02030 0.02132 0.02568 0.03401 0.04075 0.04297 0.04422 0.04882 0.05004 0.05182 0.05476 0.05644 0.05940 0.06029 0.06091 0.06101 0.06132 0.06169 0.06177 0.06210 0.06233 0.06291 0.06433 0.06936 0.07682 0.07775 0.08201 0.08210 0.08418 0.08440 0.09640 0.10424 0.11384 0.12482 0.12687 0.12801 0.12964 0.13148 0.13314 0.13398 0.13932 0.14719 0.14869 0.15153 0.15770 0.16593 0.16714 0.16777 0.16963 0.17391 0.17576 0.17652 0.17909 0.18169 0.18470 0.18928 0.19017 0.19033 0.19064 0.19090 0.19804 0.20245 0.20818 0.20927 0.21473 0.21825 0.22295 0.23673 0.24101 0.24752 0.25391 0.25590 0.25633 0.27379 0.29834 0.30853 0.32308 0.32381 0.32409 0.32577 0.32646 0.32819 0.32921 0.33152 0.33194 0.33601 0.33686 0.33792 0.33837 0.34486 0.34561 0.34580 0.34615 0.34679 0.34983 0.35223 0.35299 0.35443 0.35590 0.35654 0.35761 0.35900 0.35974 0.37041 0.37489 0.37891 0.38763 0.38873 0.39129 0.39779 0.40199 0.40299 0.40314 0.49367 0.49733 0.71781 0.93690 0.94662 Angle between quadratic step and forces= 82.76 degrees. 1 2 3 0.00342325 0.00000600 0.00000000 0.00000469 0.00000005 0.00000005 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 R42 R43 R44 R45 R46 R47 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.19745 3.21581 3.20214 3.51675 2.73933 2.74535 2.74848 2.74877 2.73589 2.73543 2.08282 2.09120 2.07273 2.08133 2.07203 2.09264 5.14680 2.07430 2.09190 2.08364 2.08268 2.09196 2.07287 2.07832 2.09016 2.08689 2.09045 2.07354 2.08708 2.28805 2.27883 2.07263 2.85143 2.84461 2.09630 2.27194 2.52163 2.27416 2.52337 2.68079 2.67618 2.06998 2.07757 2.07738 2.07033 2.07868 2.07807 1.77807 1.93233 1.98041 1.76057 1.99699 1.99282 2.11213 2.07456 1.98871 2.04218 2.04927 1.95903 2.10012 2.15616 2.00354 1.91156 1.95606 1.92863 1.88781 1.89220 1.88602 1.90789 1.93441 1.95673 1.88462 1.88737 1.89085 1.73904 1.92750 1.96557 1.91110 1.89474 1.88203 1.88050 1.90989 1.96164 1.93918 1.88032 1.86875 1.90083 1.91712 1.95446 1.92812 1.89257 1.88681 1.88299 1.95965 1.92727 1.92150 1.89576 1.87838 1.87882 1.96715 2.13408 2.16793 1.87926 1.89582 1.87512 2.02901 1.85996 1.91879 2.15515 1.97038 2.15766 2.17994 1.94760 2.15513 2.03221 2.02934 1.85386 1.93342 1.93167 1.92470 1.92480 1.89554 1.85514 1.93478 1.93365 1.92348 1.92367 1.89332 1.80955 0.89659 -2.75626 -0.96384 1.66649 3.05197 -0.60088 -2.94010 0.93474 -0.94855 2.92629 1.19897 -1.20938 -1.86050 1.03836 2.55068 -0.83365 0.40028 -2.98405 -2.55356 0.76030 -0.52324 2.79061 1.49309 -1.47624 -0.55762 1.56384 -2.62751 3.07195 -1.08978 1.00206 2.69020 -1.50472 0.63031 -0.92804 1.16022 -2.98793 2.74069 -1.44729 0.65731 -1.09786 0.99735 3.10195 -2.82807 -0.75280 1.36248 1.01354 3.08882 -1.07909 -0.25008 1.85386 -2.32999 3.11402 -1.06522 1.03411 -1.77349 0.34504 2.41730 1.13754 -3.02712 -0.95486 -1.44529 2.73333 0.69487 -1.53124 0.92654 -2.21326 3.05694 -0.08286 -1.08091 2.06248 0.31074 -2.79728 -1.81092 1.36424 2.35795 -0.75006 1.45653 -2.81641 -0.60354 -3.12614 0.01725 -3.12438 0.05023 3.13747 -1.05549 1.04810 -3.13832 -1.04804 1.05497 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 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7.788799 6.803710 8.084029 4.443600 1.505303 2.126806 2.559734 0.000000 5.044355 4.410204 6.000962 6.468145 7.140322 7.967565 7.041469 7.578724 5.644833 6.629708 4.998519 5.385150 5.525735 6.258985 6.156472 5.353055 3.515917 3.300590 4.261577 2.732119 6.815203 6.184385 7.004050 7.821091 7.567993 7.748901 7.589117 8.510196 4.274375 2.392441 2.667305 1.202258 3.685142 0.000000 6.076915 5.670935 6.521118 7.701375 7.502425 8.191671 7.176113 8.175479 5.744681 6.562296 5.214247 5.173649 6.698847 7.172499 7.559194 6.430551 5.224857 4.946887 6.167513 4.526348 8.236754 7.582392 8.647514 9.138272 8.778029 9.157654 8.599958 9.665513 5.202309 2.371504 3.117208 1.334388 2.698722 2.236684 0.000000 5.399775 4.932900 4.955941 7.041544 5.932708 6.204327 5.797017 6.885825 3.644576 3.990572 3.089918 3.279059 5.407197 5.422671 6.487237 5.018102 5.307520 4.968498 6.407165 5.180722 8.095796 7.815008 8.649660 8.887411 7.686459 8.187223 7.102129 8.547773 5.435058 2.405656 2.563874 3.409982 1.203435 4.494805 3.439489 0.000000 5.041519 5.203953 4.761594 6.679522 5.393794 5.894674 4.882291 6.269668 3.738673 4.345176 3.684566 2.830573 6.130031 6.142012 7.164779 6.103231 5.543801 5.581588 6.613182 5.039604 7.486039 6.973591 8.203321 8.167222 7.626872 8.301503 7.244323 8.342722 4.396757 2.351204 3.249495 3.127484 1.335307 4.255145 2.982900 2.237017 0.000000 7.193461 6.757077 7.808183 8.745289 8.778143 9.522212 8.424221 9.382383 7.119813 7.966483 6.576577 6.546654 7.819161 8.394419 8.590715 7.528233 6.082528 5.770338 6.896739 5.303151 9.121258 8.383660 9.450012 10.039545 9.884145 10.198577 9.796652 10.773680 6.159637 3.687084 4.332791 2.340646 4.111867 2.645526 1.418615 4.782912 4.281434 0.000000 6.145320 6.375280 5.550289 7.724788 5.972570 6.272986 5.371856 6.939467 4.382400 4.686090 4.474569 3.434898 7.151773 7.006793 8.225963 7.084780 6.852561 6.848092 7.933553 6.419003 8.604835 8.139726 9.389169 9.196199 8.565976 9.311033 8.074183 9.209249 5.608705 3.668320 4.440486 4.412640 2.337238 5.581981 4.002745 2.640095 1.416172 5.184746 0.000000 8.022790 7.652123 8.487482 9.614206 9.384612 10.074919 8.950531 10.053256 7.685289 8.454068 7.194695 7.021562 8.683172 9.184339 9.510375 8.363426 7.079035 6.750957 7.935152 6.316285 10.030311 9.280627 10.419339 10.911991 10.746375 11.116916 10.604283 11.613643 6.960356 4.389154 5.093502 3.228537 4.474624 3.710547 2.019988 5.031568 4.477007 1.095384 5.110515 0.000000 7.537498 6.872181 8.236071 9.051080 9.323174 10.055977 9.079442 9.904982 7.563465 8.404261 6.889493 7.123608 7.829197 8.499845 8.532321 7.429449 6.044560 5.577130 6.783668 5.365086 9.431330 8.749131 9.645215 10.409613 10.126273 10.329411 10.043323 11.073227 6.668794 4.058326 4.454852 2.654557 4.633780 2.648142 2.080300 5.151804 5.058057 1.099402 5.991700 1.800903 0.000000 7.125211 6.849448 7.902124 8.583518 8.794573 9.626875 8.395368 9.298362 7.386884 8.312376 6.932447 6.783662 8.036507 8.645101 8.739899 7.873925 6.098530 5.947768 6.819062 5.190005 8.791646 7.965568 9.110509 9.679454 9.815444 10.134647 9.843040 10.656153 5.879031 4.045360 4.766027 2.650012 4.660474 2.652933 2.078990 5.506503 4.654759 1.099302 5.651128 1.800883 1.785603 0.000000 6.521831 6.983753 5.955838 8.024405 6.161195 6.501728 5.394888 7.069253 4.948567 5.272080 5.213251 3.896267 7.865501 7.698964 8.910592 7.909689 7.459879 7.573106 8.504824 6.924873 8.791212 8.250944 9.641858 9.296540 8.942728 9.755881 8.521912 9.495113 5.762092 4.367244 5.252023 4.980375 3.227228 6.093353 4.508568 3.706129 2.018986 5.551059 1.095571 5.403114 6.475588 5.857825 0.000000 6.044175 6.286703 5.168312 7.553872 5.519964 5.644405 4.997179 6.556744 3.899834 3.967555 4.093175 3.049383 6.885133 6.587172 7.976196 6.826574 6.968222 6.969912 8.045704 6.687525 8.564646 8.227581 9.373940 9.105164 8.237610 9.013160 7.633809 8.845259 5.810293 4.043935 4.621718 5.056280 2.648715 6.209583 4.830903 2.625445 2.079578 6.100626 1.099990 6.088402 6.825767 6.603715 1.800773 0.000000 6.993128 7.024144 6.456897 8.620050 6.984748 7.254941 6.437892 7.963823 5.213362 5.475376 5.135888 4.361143 7.743192 7.662370 8.826243 7.534784 7.376566 7.224199 8.473581 6.950105 9.509696 9.033620 10.237391 10.157737 9.445044 10.129278 8.928217 10.144554 6.467367 4.033723 4.747905 4.550382 2.650382 5.747400 3.882625 2.663821 2.078542 4.935866 1.099666 4.682364 5.686457 5.558443 1.800629 1.784952 0.000000 3.054046 3.012522 3.546305 4.714188 4.573759 5.360509 4.412220 5.168445 3.107123 4.135007 2.764387 2.723572 4.224129 4.550982 5.110876 4.360995 3.112953 3.360927 4.138417 2.532941 5.407030 4.901342 5.951194 6.266987 5.786166 6.283265 5.626293 6.631378 2.456117 1.109316 1.778392 2.112342 2.153002 2.706505 3.061330 3.183670 2.524818 4.276591 3.901973 5.018144 4.754977 4.375452 4.400161 4.236543 4.511512 0.000000 2.582444 3.943936 3.137319 3.536168 3.254756 4.308101 2.775836 3.406120 3.659826 4.596859 4.132022 3.220627 5.203276 5.232104 5.818433 5.895145 4.440714 5.275943 5.036581 3.859928 3.804013 3.122833 4.717352 4.271790 4.840914 5.635028 5.003281 5.266618 1.210785 4.058127 4.595531 4.783600 4.608529 5.052865 5.556751 5.625070 4.228520 6.543659 5.251431 7.207067 7.208241 6.243416 5.205509 5.434033 6.213161 2.964828 0.000000 2.704454 3.355512 4.086748 3.655810 4.759813 5.822678 4.636865 4.781224 4.591668 5.675874 4.565948 4.396262 4.789234 5.259554 5.219935 5.365025 3.121032 3.985779 3.541750 2.258298 3.601567 2.740787 4.081676 4.444007 5.059198 5.480535 5.423187 5.722678 1.205903 3.668195 4.029049 3.891053 4.819096 3.659370 4.934229 5.872495 4.835786 5.664615 6.155903 6.551893 6.098238 5.238417 6.308231 6.522451 6.898339 2.693929 2.135917 0.000000 C11H28BN3O4P(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 0 0 0 0 0 0 0 0 279.920161 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;38,39,30,32,33,34,36,35,37/E:(1,2,3,4,5,6)(8,9,10);(1,2)(4,5)(6,7)(8,9)/CRV:11.4;4.3,5.3,6.1,7.1/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBCHC3C3O1OO1OCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s30;s30;s32;s32;s33;s33;s35;s37;s38;s38;s38;s39;s39;s39;s30;s29;s29;/rC:-1.9501,-.1644,-.3501;-1.4259,-.921,1.0697;-1.9652,1.4736,.1111;-3.6028,-.4409,-.6015;-2.6168,2.4083,-.7929;-2.9244,3.3073,-.2343;-1.9484,2.7255,-1.6158;-3.5107,1.9535,-1.2369;-.7438,2.02,.6817;-.9781,2.9529,1.2183;-.3009,1.319,1.399;.0125,2.2492,-.094;-2.0721,-.6558,2.3398;-2.4461,.3757,2.3716;-2.9166,-1.3431,2.5395;-1.3412,-.7753,3.1567;-.8208,-2.2387,.9798;-.1437,-2.3904,1.836;-1.5733,-3.0504,.9971;-.2157,-2.3343,.0698;-4.0421,-1.3565,-1.6334;-3.2074,-1.581,-2.3134;-4.415,-2.3083,-1.211;-4.8572,-.9067,-2.2275;-4.6319,-.0436,.3358;-4.9959,-.893,.9438;-4.2548,.7346,1.0112;-5.4981,.3748,-.2067;-.8813,-.5379,-1.8271;1.9031,-.2613,.3541;1.4354,-.5477,1.304;2.8382,-1.3744,-.0501;2.5208,1.1021,.5143;2.5021,-2.5258,-.1326;4.0762,-.946,-.3037;2.7691,1.6259,1.5689;2.7275,1.6897,-.6668;5.0141,-1.9297,-.71;3.327,2.9722,-.6325;5.9594,-1.4014,-.8752;5.1371,-2.6963,.0684;4.6849,-2.4206,-1.6368;3.4157,3.298,-1.6748;2.7051,3.6801,-.0649;4.3202,2.9264,-.1628;1.1027,-.2262,-.4132;-.8049,.3939,-2.5964;-.4786,-1.6492,-2.0659; 0.4645662 0.1763264 0.1521851 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= 441 440 441 441 441 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1266.29746190716 -1266.29746191 1 0.7532 1.255725876966e+03 -6.863943098881e+03 2.392240290042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572458348 LenY= 1572260768 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. 0.7532 Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14557 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= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.69D-14 1.00D-09 XBig12= 1.46D+02 2.46D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.69D-14 1.00D-09 XBig12= 1.55D+01 7.09D-01. 144 vectors produced by pass 2 Test12= 5.69D-14 1.00D-09 XBig12= 3.40D-01 6.71D-02. 144 vectors produced by pass 3 Test12= 5.69D-14 1.00D-09 XBig12= 3.88D-03 6.58D-03. 144 vectors produced by pass 4 Test12= 5.69D-14 1.00D-09 XBig12= 3.09D-05 6.03D-04. 144 vectors produced by pass 5 Test12= 5.69D-14 1.00D-09 XBig12= 3.18D-07 6.95D-05. 144 vectors produced by pass 6 Test12= 5.69D-14 1.00D-09 XBig12= 2.71D-09 3.59D-06. 59 vectors produced by pass 7 Test12= 5.69D-14 1.00D-09 XBig12= 2.14D-11 2.66D-07. 5 vectors produced by pass 8 Test12= 5.69D-14 1.00D-09 XBig12= 2.00D-13 2.97D-08. 3 vectors produced by pass 9 Test12= 5.69D-14 1.00D-09 XBig12= 2.26D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.56D-15 Solved reduced A of dimension 1075 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.455 2.837 183.655 -1.904 0.488 170.292 198.061 4.675 196.816 -0.727 3.978 197.101 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 41 42 43 44 45 46 47 48 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B C H C C O O O O C C H H H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 1 -0.05854 0.03785 0.00647 0.08120 0.00039 0.00058 0.00023 0.00010 0.00363 0.00006 0.00003 0.00012 0.00070 0.00021 0.00079 -0.00010 -0.00008 -0.00008 -0.00007 -0.00008 0.02259 -0.00070 -0.00024 -0.00010 0.00559 0.00042 0.00048 0.00019 0.08317 0.03227 -0.00063 -0.00178 -0.00158 0.00074 0.00220 0.00202 -0.00031 0.00003 -0.00001 -0.00000 0.00003 0.00004 0.00001 0.00001 -0.00000 -0.00267 -0.00917 -0.00963 -106.01306 12.22945 2.08933 26.23463 0.44070 2.61341 1.01750 0.43319 4.08588 0.25571 0.11506 0.54257 0.78136 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0554 21.1876 27.1969 31.8463 35.2768 52.5407 55.2416 65.5207 73.3698 90.4479 94.3378 105.7710 107.4122 119.6950 130.3397 137.6159 144.2943 153.2164 183.1321 188.3452 197.0870 197.9090 207.2874 211.1759 223.8433 244.1974 248.7898 280.5274 285.8551 289.3910 312.9314 317.9302 348.0326 365.6965 367.2707 381.9409 395.9590 437.5148 441.1798 444.3004 478.9721 487.5686 597.7919 605.3625 627.5323 678.7721 725.0659 726.0912 766.0509 804.8613 819.2366 888.7990 918.9301 989.8947 1005.4853 1009.2501 1024.7659 1083.9739 1086.4064 1090.1731 1108.2416 1114.3877 1117.9067 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Gaussian 16 28-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 138 C1[X(C11H28BN3O4P)] 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 0 0 0 0 0 0 0 0 279.920161 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;38,39,30,32,33,34,36,35,37/E:(1,2,3,4,5,6)(8,9,10);(1,2)(4,5)(6,7)(8,9)/CRV:11.4;4.3,5.3,6.1,7.1/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBCHC3C3O1OO1OCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s30;s30;s32;s32;s33;s33;s35;s37;s38;s38;s38;s39;s39;s39;s30;s29;s29;/rC:.044,.1663,.7925;-1.5375,-.2566,.3646;.1849,1.7225,.1184;1.1675,-.6903,-.1431;1.5176,2.3029,.0696;1.5553,3.0731,-.7178;1.8004,2.7763,1.029;2.2636,1.5331,-.1627;-.8294,2.7017,.4762;-.8111,3.5279,-.2519;-1.8296,2.253,.454;-.6607,3.1271,1.4846;-1.9949,-.1473,-1.0066;-1.4918,.6866,-1.5131;-1.8182,-1.0717,-1.5894;-3.0787,.0552,-1.018;-2.2224,-1.2805,1.1347;-3.3112,-1.1242,1.0657;-2.0043,-2.3015,.7668;-1.9552,-1.2208,2.1969;1.9324,-1.7716,.4413;1.8524,-1.7355,1.5376;1.5792,-2.7617,.0973;2.9994,-1.6796,.1719;1.228,-.6154,-1.5875;.7626,-1.4938,-2.0728;.7234,.2909,-1.9454;2.2797,-.5671,-1.9212;.3617,.0898,2.6245;-2.8745,1.4791,3.0532;-3.3653,1.1138,2.1429;-3.4735,.7402,4.2246;-2.9815,2.9802,3.0876;-3.5362,-.4586,4.2907;-3.9274,1.5575,5.1767;-3.7578,3.6303,2.4372;-2.0739,3.5188,3.9057;-4.4895,.9403,6.3237;-2.1005,4.9293,4.0298;-4.7992,1.7541,6.9883;-5.3562,.3222,6.0487;-3.7476,.3014,6.8236;-1.2973,5.1917,4.7271;-1.9307,5.4113,3.0558;-3.0702,5.2684,4.4222;-1.8085,1.1769,3.0003;1.1463,.9327,2.9985;-.03,-.8229,3.3084; chk=4fos_2COOMe_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 41 42 43 44 45 46 47 48 31 14 14 14 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 1 1 1 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 2 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 12.9400000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "4fos_2COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1152 A 1023 A 1023 1514 1152 84 83 1949.7225927095 48 48 48 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 -0.0431227437 0.000000 1.692017 0.000000 1.701735 2.635136 0.000000 1.694501 2.786131 2.618229 0.000000 2.694289 3.996449 1.454430 3.021081 0.000000 3.607633 4.671644 2.098015 3.826750 1.102183 0.000000 3.154868 4.558679 2.132999 3.713738 1.106615 1.788806 0.000000 2.776203 4.234313 2.106159 2.478985 1.096844 1.783720 1.783333 0.000000 2.700209 3.043925 1.454584 3.984556 2.415139 2.692720 2.688324 3.367594 0.000000 3.622438 3.902550 2.094912 4.660393 2.650824 2.454354 3.004280 3.666201 1.101395 0.000000 2.824791 2.528177 2.110103 4.242907 3.369614 3.674746 3.712367 4.201591 1.096474 1.777896 0.000000 3.121262 3.670556 2.134192 4.534816 2.725207 3.124842 2.527406 3.715681 1.107377 1.788504 1.786777 0.000000 2.737134 1.449590 3.084316 3.322759 4.415777 4.801903 5.205317 4.655178 3.416703 3.934145 2.814646 4.325275 0.000000 2.818716 2.101766 2.558601 3.293067 3.764881 3.951371 4.654944 4.079683 2.908135 3.182310 2.537254 3.953952 1.097673 0.000000 3.267013 2.135658 3.838781 3.339311 5.026694 5.414780 5.895545 5.047935 4.413970 4.894807 3.902502 5.330994 1.106985 1.789930 0.000000 3.611254 2.093811 3.836974 4.398950 5.230788 5.538256 5.949839 5.608582 3.781039 4.217640 2.925346 4.641852 1.102616 1.778183 1.784708 0.000000 2.710469 1.452774 3.980664 3.670457 5.287967 6.054513 5.714155 5.451943 4.269886 5.199495 3.619871 4.689188 2.433362 3.378477 2.761799 2.674223 0.000000 3.605141 2.095316 4.606912 4.659156 6.004538 6.669464 6.429906 6.296714 4.598310 5.443204 3.738326 5.027378 2.642286 3.638608 3.046511 2.405611 1.102107 0.000000 3.207207 2.135750 4.626613 3.672060 5.838709 6.615288 6.350505 5.812339 5.147550 6.036835 4.568646 5.638357 2.790320 3.793328 2.664294 3.145452 1.107015 1.784205 0.000000 2.809420 2.112225 4.190780 3.938015 5.385312 6.265527 5.607555 5.563216 4.428747 5.463975 3.888537 4.592080 3.378831 4.197253 3.791669 3.636754 1.096915 1.768517 1.793255 0.000000 2.728539 3.786966 3.920021 1.447770 4.112401 4.995754 4.587637 3.375749 5.257318 6.007651 5.509158 5.640080 4.489809 4.646265 4.322067 5.529704 4.240757 5.320131 3.985478 4.300980 0.000000 2.728063 3.879976 4.092922 2.094412 4.309938 5.319608 4.540656 3.707249 5.292179 6.164364 5.535312 5.473898 4.878199 5.133910 4.867391 5.835493 4.119821 5.220961 3.973458 3.898313 1.099797 0.000000 3.378402 4.007614 4.696007 2.125615 5.065058 5.891566 5.620209 4.356763 5.982829 6.737547 6.074164 6.451418 4.563791 4.890345 4.152504 5.556524 4.209819 5.247410 3.674449 4.390318 1.106063 1.789505 0.000000 3.539363 4.758706 4.415701 2.105716 4.250487 5.046367 4.693367 3.312843 5.826534 6.466647 6.234177 6.182621 5.355330 5.348746 5.165305 6.431817 5.324768 6.397692 5.077133 5.372034 1.104334 1.784381 1.786970 0.000000 2.770755 3.403958 3.076305 1.447529 3.368434 3.803791 4.321760 2.778273 4.415318 4.807112 4.663115 5.197274 3.308057 3.016276 3.080132 4.395591 4.444944 5.282243 4.339693 4.981992 2.439073 3.377967 2.751076 2.714001 0.000000 3.388560 3.572389 3.934416 2.129138 4.424370 4.829223 5.378897 3.881238 5.160876 5.568620 5.209943 6.002875 3.248635 3.185858 2.659382 4.274042 4.386789 5.155838 4.046157 5.068664 2.786858 3.779067 2.642701 3.174338 1.106217 0.000000 2.823677 3.278321 2.568810 2.099499 2.956234 3.152782 4.023019 2.663376 3.753381 3.962441 4.015656 4.661058 2.909022 2.291455 2.905703 3.920669 4.542468 5.229463 4.638620 5.159311 3.378149 4.184737 3.771363 3.680448 1.097269 1.789638 0.000000 3.591688 4.460018 3.713500 2.100862 3.575042 3.901805 4.484637 2.739263 5.108738 5.395200 5.520979 5.821763 4.391402 3.995291 4.142112 5.469454 5.487797 6.363136 5.346554 5.943039 2.674506 3.675741 3.062868 2.477225 1.104436 1.784174 1.777240 0.000000 1.860982 2.972245 2.996260 2.986288 3.572338 4.636451 3.439892 3.670012 3.585520 4.633539 3.767309 3.401492 4.335295 4.572956 4.884445 5.010532 3.282469 4.170555 3.842854 2.695949 3.270842 2.595232 4.000080 4.012977 4.357622 4.973312 4.588646 4.977340 0.000000 3.918154 3.468299 4.246460 5.591104 5.373198 6.032026 5.256892 6.061783 3.509705 4.402151 2.906297 3.174496 4.461053 4.836469 5.401473 4.317878 3.423631 3.304249 4.503145 2.977874 6.363597 5.913885 6.823340 7.265151 6.538601 6.952917 6.272417 7.449648 3.547796 0.000000 3.787379 2.895032 4.131921 5.387597 5.436440 6.019553 5.539742 6.097191 3.424875 4.252827 2.551144 3.435323 3.658914 4.130233 4.593433 3.345762 2.838175 2.484347 3.925622 2.727909 6.267853 5.975655 6.606983 7.224742 6.164704 6.450671 5.840270 7.155939 3.894947 1.096789 0.000000 4.947851 4.431858 5.586537 6.531594 6.679581 7.426918 6.493933 7.265743 4.988856 5.907473 4.382694 4.595269 5.508103 6.070512 6.310694 5.301862 3.898170 3.671615 4.833960 3.203467 7.060152 6.458612 7.404604 8.011131 7.597457 7.911546 7.475602 8.519295 4.206150 1.508913 2.117698 0.000000 4.726438 4.469583 4.519330 6.412809 5.459770 5.922248 5.210172 6.337958 3.395352 4.020335 2.965048 2.824397 5.245704 5.352291 6.296479 5.041990 4.748019 4.587286 5.851337 4.415298 7.329996 6.928665 7.919095 8.123212 7.246009 7.788799 6.803710 8.084029 4.443600 1.505303 2.126806 2.559734 0.000000 5.044355 4.410204 6.000962 6.468145 7.140322 7.967565 7.041469 7.578724 5.644833 6.629708 4.998519 5.385150 5.525735 6.258985 6.156472 5.353055 3.515917 3.300590 4.261577 2.732119 6.815203 6.184385 7.004050 7.821091 7.567993 7.748901 7.589117 8.510196 4.274375 2.392441 2.667305 1.202258 3.685142 0.000000 6.076915 5.670935 6.521118 7.701375 7.502425 8.191671 7.176113 8.175479 5.744681 6.562296 5.214247 5.173649 6.698847 7.172499 7.559194 6.430551 5.224857 4.946887 6.167513 4.526348 8.236754 7.582392 8.647514 9.138272 8.778029 9.157654 8.599958 9.665513 5.202309 2.371504 3.117208 1.334388 2.698722 2.236684 0.000000 5.399775 4.932900 4.955941 7.041544 5.932708 6.204327 5.797017 6.885825 3.644576 3.990572 3.089918 3.279059 5.407197 5.422671 6.487237 5.018102 5.307520 4.968498 6.407165 5.180722 8.095796 7.815008 8.649660 8.887411 7.686459 8.187223 7.102129 8.547773 5.435058 2.405656 2.563874 3.409982 1.203435 4.494805 3.439489 0.000000 5.041519 5.203953 4.761594 6.679522 5.393794 5.894674 4.882291 6.269668 3.738673 4.345176 3.684566 2.830573 6.130031 6.142012 7.164779 6.103231 5.543801 5.581588 6.613182 5.039604 7.486039 6.973591 8.203321 8.167222 7.626872 8.301503 7.244323 8.342722 4.396757 2.351204 3.249495 3.127484 1.335307 4.255145 2.982900 2.237017 0.000000 7.193461 6.757077 7.808183 8.745289 8.778143 9.522212 8.424221 9.382383 7.119813 7.966483 6.576577 6.546654 7.819161 8.394419 8.590715 7.528233 6.082528 5.770338 6.896739 5.303151 9.121258 8.383660 9.450012 10.039545 9.884145 10.198577 9.796652 10.773680 6.159637 3.687084 4.332791 2.340646 4.111867 2.645526 1.418615 4.782912 4.281434 0.000000 6.145320 6.375280 5.550289 7.724788 5.972570 6.272986 5.371856 6.939467 4.382400 4.686090 4.474569 3.434898 7.151773 7.006793 8.225963 7.084780 6.852561 6.848092 7.933553 6.419003 8.604835 8.139726 9.389169 9.196199 8.565976 9.311033 8.074183 9.209249 5.608705 3.668320 4.440486 4.412640 2.337238 5.581981 4.002745 2.640095 1.416172 5.184746 0.000000 8.022790 7.652123 8.487482 9.614206 9.384612 10.074919 8.950531 10.053256 7.685289 8.454068 7.194695 7.021562 8.683172 9.184339 9.510375 8.363426 7.079035 6.750957 7.935152 6.316285 10.030311 9.280627 10.419339 10.911991 10.746375 11.116916 10.604283 11.613643 6.960356 4.389154 5.093502 3.228537 4.474624 3.710547 2.019988 5.031568 4.477007 1.095384 5.110515 0.000000 7.537498 6.872181 8.236071 9.051080 9.323174 10.055977 9.079442 9.904982 7.563465 8.404261 6.889493 7.123608 7.829197 8.499845 8.532321 7.429449 6.044560 5.577130 6.783668 5.365086 9.431330 8.749131 9.645215 10.409613 10.126273 10.329411 10.043323 11.073227 6.668794 4.058326 4.454852 2.654557 4.633780 2.648142 2.080300 5.151804 5.058057 1.099402 5.991700 1.800903 0.000000 7.125211 6.849448 7.902124 8.583518 8.794573 9.626875 8.395368 9.298362 7.386884 8.312376 6.932447 6.783662 8.036507 8.645101 8.739899 7.873925 6.098530 5.947768 6.819062 5.190005 8.791646 7.965568 9.110509 9.679454 9.815444 10.134647 9.843040 10.656153 5.879031 4.045360 4.766027 2.650012 4.660474 2.652933 2.078990 5.506503 4.654759 1.099302 5.651128 1.800883 1.785603 0.000000 6.521831 6.983753 5.955838 8.024405 6.161195 6.501728 5.394888 7.069253 4.948567 5.272080 5.213251 3.896267 7.865501 7.698964 8.910592 7.909689 7.459879 7.573106 8.504824 6.924873 8.791212 8.250944 9.641858 9.296540 8.942728 9.755881 8.521912 9.495113 5.762092 4.367244 5.252023 4.980375 3.227228 6.093353 4.508568 3.706129 2.018986 5.551059 1.095571 5.403114 6.475588 5.857825 0.000000 6.044175 6.286703 5.168312 7.553872 5.519964 5.644405 4.997179 6.556744 3.899834 3.967555 4.093175 3.049383 6.885133 6.587172 7.976196 6.826574 6.968222 6.969912 8.045704 6.687525 8.564646 8.227581 9.373940 9.105164 8.237610 9.013160 7.633809 8.845259 5.810293 4.043935 4.621718 5.056280 2.648715 6.209583 4.830903 2.625445 2.079578 6.100626 1.099990 6.088402 6.825767 6.603715 1.800773 0.000000 6.993128 7.024144 6.456897 8.620050 6.984748 7.254941 6.437892 7.963823 5.213362 5.475376 5.135888 4.361143 7.743192 7.662370 8.826243 7.534784 7.376566 7.224199 8.473581 6.950105 9.509696 9.033620 10.237391 10.157737 9.445044 10.129278 8.928217 10.144554 6.467367 4.033723 4.747905 4.550382 2.650382 5.747400 3.882625 2.663821 2.078542 4.935866 1.099666 4.682364 5.686457 5.558443 1.800629 1.784952 0.000000 3.054046 3.012522 3.546305 4.714188 4.573759 5.360509 4.412220 5.168445 3.107123 4.135007 2.764387 2.723572 4.224129 4.550982 5.110876 4.360995 3.112953 3.360927 4.138417 2.532941 5.407030 4.901342 5.951194 6.266987 5.786166 6.283265 5.626293 6.631378 2.456117 1.109316 1.778392 2.112342 2.153002 2.706505 3.061330 3.183670 2.524818 4.276591 3.901973 5.018144 4.754977 4.375452 4.400161 4.236543 4.511512 0.000000 2.582444 3.943936 3.137319 3.536168 3.254756 4.308101 2.775836 3.406120 3.659826 4.596859 4.132022 3.220627 5.203276 5.232104 5.818433 5.895145 4.440714 5.275943 5.036581 3.859928 3.804013 3.122833 4.717352 4.271790 4.840914 5.635028 5.003281 5.266618 1.210785 4.058127 4.595531 4.783600 4.608529 5.052865 5.556751 5.625070 4.228520 6.543659 5.251431 7.207067 7.208241 6.243416 5.205509 5.434033 6.213161 2.964828 0.000000 2.704454 3.355512 4.086748 3.655810 4.759813 5.822678 4.636865 4.781224 4.591668 5.675874 4.565948 4.396262 4.789234 5.259554 5.219935 5.365025 3.121032 3.985779 3.541750 2.258298 3.601567 2.740787 4.081676 4.444007 5.059198 5.480535 5.423187 5.722678 1.205903 3.668195 4.029049 3.891053 4.819096 3.659370 4.934229 5.872495 4.835786 5.664615 6.155903 6.551893 6.098238 5.238417 6.308231 6.522451 6.898339 2.693929 2.135917 0.000000 C11H28BN3O4P(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 0 0 0 0 0 0 0 0 279.920161 AuxInfo=1/0/N:5,9,13,17,21,25,29,3,2,4,1;38,39,30,32,33,34,36,35,37/E:(1,2,3,4,5,6)(8,9,10);(1,2)(4,5)(6,7)(8,9)/CRV:11.4;4.3,5.3,6.1,7.1/rA:48nP4NNNCHHHCHHHCHHHCHHHCHHHCHHHBCHC3C3O1OO1OCCHHHHHHHHH/rB:s1;s1;s1;s3;s5;s5;s5;s3;s9;s9;s9;s2;s13;s13;s13;s2;s17;s17;s17;s4;s21;s21;s21;s4;s25;s25;s25;s1;;s30;s30;s30;s32;s32;s33;s33;s35;s37;s38;s38;s38;s39;s39;s39;s30;s29;s29;/rC:-1.9501,-.1644,-.3501;-1.4259,-.921,1.0697;-1.9652,1.4736,.1111;-3.6028,-.4409,-.6015;-2.6168,2.4083,-.7929;-2.9244,3.3073,-.2343;-1.9484,2.7255,-1.6158;-3.5107,1.9535,-1.2369;-.7438,2.02,.6817;-.9781,2.9529,1.2183;-.3009,1.319,1.399;.0125,2.2492,-.094;-2.0721,-.6558,2.3398;-2.4461,.3757,2.3716;-2.9166,-1.3431,2.5395;-1.3412,-.7753,3.1567;-.8208,-2.2387,.9798;-.1437,-2.3904,1.836;-1.5733,-3.0504,.9971;-.2157,-2.3343,.0698;-4.0421,-1.3565,-1.6334;-3.2074,-1.581,-2.3134;-4.415,-2.3083,-1.211;-4.8572,-.9067,-2.2275;-4.6319,-.0436,.3358;-4.9959,-.893,.9438;-4.2548,.7346,1.0112;-5.4981,.3748,-.2067;-.8813,-.5379,-1.8271;1.9031,-.2613,.3541;1.4354,-.5477,1.304;2.8382,-1.3744,-.0501;2.5208,1.1021,.5143;2.5021,-2.5258,-.1326;4.0762,-.946,-.3037;2.7691,1.6259,1.5689;2.7275,1.6897,-.6668;5.0141,-1.9297,-.71;3.327,2.9722,-.6325;5.9594,-1.4014,-.8752;5.1371,-2.6963,.0684;4.6849,-2.4206,-1.6368;3.4157,3.298,-1.6748;2.7051,3.6801,-.0649;4.3202,2.9264,-.1628;1.1027,-.2262,-.4132;-.8049,.3939,-2.5964;-.4786,-1.6492,-2.0659; 0.4645662 0.1763264 0.1521851 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= 1128 1123 1126 1128 1128 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1266.93572838948 -1267.06470459069 -0.128976201209 -1267.46435720373 -0.399652613039 -1267.46557545994 -0.001218256212 -1267.46565643443 -0.000080974495 -1267.46568462690 -0.000028192471 -1267.46568637536 -0.000001748452 -1267.46568678103 -0.000000405677 -1267.46568683883 -0.000000057799 -1267.46568685005 -0.000000011217 -1267.46568685281 -0.000000002757 -1267.46568685299 -0.000000000187 -1267.46568685307 -0.000000000078 -1267.46568685 13 0.7535 1.261849619994e+03 -6.872273458836e+03 2.393278682023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570184884 LenY= 1568856628 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. 0.7535 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 41 42 43 44 45 46 47 48 P N N N C H H H C H H H C H H H C H H H C H H H C H H H B C H C C O O O O C C H H H H H H H H H 31 14 14 14 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 1 1 1 -0.06630 0.03023 0.00460 0.06703 0.00045 0.00063 0.00022 0.00008 0.00332 0.00006 -0.00000 0.00006 0.00058 0.00019 0.00086 -0.00011 -0.00028 -0.00007 -0.00008 -0.00010 0.01760 -0.00068 -0.00027 -0.00006 0.00444 0.00049 0.00046 0.00019 0.02287 0.02468 -0.00067 -0.00143 -0.00108 0.00033 0.00171 0.00110 -0.00008 0.00002 -0.00001 -0.00000 0.00003 0.00004 0.00000 0.00001 -0.00000 -0.00307 -0.00956 -0.01015 -120.07976 9.76592 1.48694 21.65897 0.50128 2.79789 0.98441 0.34924 3.73645 0.26457 -0.01536 0.24645 0.65574 0.85534 3.84203 -0.48632 -0.31667 -0.32454 -0.34456 -0.44492 19.78918 -3.06010 -1.22666 -0.24766 4.99351 2.20216 2.04470 0.85961 32.81005 27.74071 -2.97629 -1.60895 -1.21470 -0.19886 -1.03908 -0.66687 0.04660 0.02510 -0.00722 -0.00729 0.11276 0.20057 0.02187 0.05513 -0.01318 -13.71670 -42.74495 -45.35479 -42.84745 3.48472 0.53058 7.72846 0.17887 0.99836 0.35126 0.12462 1.33326 0.09441 -0.00548 0.08794 0.23398 0.30521 1.37093 -0.17353 -0.11300 -0.11581 -0.12295 -0.15876 7.06127 -1.09192 -0.43770 -0.08837 1.78181 0.78579 0.72960 0.30673 11.70744 9.89858 -1.06202 -0.57411 -0.43344 -0.07096 -0.37077 -0.23796 0.01663 0.00895 -0.00258 -0.00260 0.04024 0.07157 0.00780 0.01967 -0.00470 -4.89446 -15.25246 -16.18372 -40.05430 3.25756 0.49599 7.22465 0.16721 0.93327 0.32836 0.11650 1.24635 0.08825 -0.00512 0.08221 0.21873 0.28531 1.28156 -0.16222 -0.10563 -0.10826 -0.11493 -0.14841 6.60096 -1.02074 -0.40917 -0.08261 1.66565 0.73456 0.68204 0.28674 10.94426 9.25331 -0.99278 -0.53669 -0.40518 -0.06633 -0.34660 -0.22245 0.01554 0.00837 -0.00241 -0.00243 0.03761 0.06690 0.00729 0.01839 -0.00440 -4.57540 -14.25818 -15.12873 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 41 42 43 44 45 46 47 48 0.070152 0.004647 0.001168 0.036447 -0.001418 -0.000641 -0.002050 0.000896 -0.004207 -0.001595 -0.003021 -0.003095 -0.001392 -0.000958 -0.000538 -0.001394 -0.003298 -0.001523 -0.002157 -0.005361 0.019444 0.016899 0.002132 0.005210 0.007835 0.001135 0.000403 0.002354 0.195240 0.016944 0.000338 0.001735 -0.000242 -0.002788 -0.001264 -0.000798 0.001124 0.001132 0.000582 0.000927 0.000758 0.001115 0.000466 0.000068 0.000558 0.022226 -0.006585 0.001516 -0.056835 0.009306 0.003994 -0.015828 0.004487 0.001774 0.005071 0.001883 0.001414 0.001592 -0.000617 0.005209 -0.003612 -0.001491 -0.001279 -0.001667 -0.000516 -0.000349 0.001590 0.005449 -0.015210 -0.008275 0.000614 -0.003531 -0.006492 -0.001036 -0.001039 -0.001498 -0.156910 -0.028068 -0.005313 -0.002618 0.001334 -0.003224 -0.004307 0.008240 -0.000027 -0.000505 0.000235 -0.000457 -0.000255 -0.000446 0.000298 0.000628 -0.000014 -0.021663 0.001831 0.020700 -0.013317 -0.013953 -0.005162 -0.020619 -0.003069 -0.001133 -0.003020 -0.002779 0.002792 0.000003 0.003638 -0.002114 0.005004 0.002449 0.001817 0.003061 0.003814 0.001872 0.000567 -0.000088 -0.004234 -0.008624 -0.002746 -0.001679 -0.001343 -0.000099 0.000637 -0.000856 -0.038330 0.011124 0.004975 0.000884 -0.001092 0.006013 0.005571 -0.007442 -0.001097 -0.000627 -0.000818 -0.000470 -0.000504 -0.000670 -0.000764 -0.000695 -0.000544 -0.000563 0.004754 -0.022216 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 41 42 43 44 45 46 47 48 0.071772 0.035931 -0.013815 0.024521 -0.003573 -0.001624 -0.002343 -0.004024 -0.000161 -0.000085 0.000678 0.002377 -0.000390 -0.000532 0.000579 0.000136 -0.000392 -0.000759 0.000991 -0.001955 -0.001567 0.010121 0.003725 -0.000325 -0.001517 0.000225 -0.001126 -0.001298 0.124813 -0.001307 0.000170 -0.001434 0.000816 -0.002045 -0.000544 -0.011481 0.003126 -0.000684 0.001259 -0.000230 -0.000604 -0.000738 0.001168 0.001115 0.000842 0.001426 0.014785 -0.013497 0.146620 -0.016660 -0.010066 -0.015250 -0.000375 -0.000451 0.000288 -0.000275 -0.001448 -0.000133 0.001037 0.000372 -0.003667 -0.001817 -0.001498 -0.000321 -0.002537 0.000931 -0.000735 0.001408 -0.019291 -0.001206 -0.001909 0.001844 -0.008321 -0.002108 -0.002232 -0.000985 0.241168 0.040900 0.002983 0.002060 0.001718 0.001544 -0.000580 0.001164 0.001239 -0.000011 0.000239 0.000033 0.000293 -0.000128 -0.000108 0.000339 0.000229 0.029121 0.011791 0.010826 0.021403 -0.015762 0.012736 -0.002814 0.001051 0.001037 -0.000515 0.000503 0.005680 0.002479 0.004374 0.004629 -0.000115 0.001179 -0.000642 -0.000265 -0.004247 -0.002940 -0.003095 -0.008918 0.004716 0.003882 -0.001088 -0.000362 0.001638 -0.000687 0.001959 0.000029 0.080502 -0.001205 -0.001783 0.000704 0.001335 -0.003040 -0.000750 0.002318 0.000586 0.000134 0.000165 0.000014 -0.000116 0.000114 -0.000135 0.000369 0.000142 0.001115 -0.028095 0.020793 -0.6221 0.3845 0.682 0.0358 0.8841 -0.4658 0.7822 0.2654 0.5637 -0.135 -0.0652 0.2002 -29.179 -14.096 43.276 -10.412 -5.03 15.442 -9.733 -4.702 14.435 1 P 31 0.7546 -0.6343 0.1681 0.0957 0.3599 0.9281 0.6492 0.6842 -0.3323 -0.0293 -0.0218 0.051 -1.129 -0.84 1.969 -0.403 -0.3 0.703 -0.376 -0.28 0.657 2 N 14 0.0636 -0.5408 0.8388 0.8117 0.517 0.2718 -0.5806 0.6636 0.4718 -0.0141 -0.011 0.0251 -0.545 -0.424 0.969 -0.195 -0.151 0.346 -0.182 -0.142 0.323 3 N 14 -0.4063 0.6947 -0.5936 -0.0611 0.6275 0.7762 0.9117 0.3516 -0.2125 -0.0278 -0.0217 0.0495 -1.071 -0.837 1.908 -0.382 -0.299 0.681 -0.357 -0.279 0.636 4 N 14 -0.4455 -0.3186 0.8367 0.7897 0.3005 0.5349 -0.4218 0.899 0.1177 -0.0033 -0.003 0.0063 -0.439 -0.407 0.846 -0.157 -0.145 0.302 -0.146 -0.136 0.282 5 C 13 -0.5738 -0.4904 0.656 0.6976 0.127 0.7051 -0.4291 0.8622 0.2692 -0.0015 -0.0014 0.0029 -0.807 -0.743 1.551 -0.288 -0.265 0.553 -0.269 -0.248 0.517 6 H 1 -0.3451 -0.0398 0.9377 0.8935 0.2918 0.3412 -0.2872 0.9556 -0.0651 -0.0031 -0.0027 0.0058 -1.656 -1.444 3.1 -0.591 -0.515 1.106 -0.552 -0.482 1.034 7 H 1 -0.3303 -0.37 0.8683 0.6744 0.5511 0.4914 -0.6604 0.7479 0.0675 -0.0029 -0.0026 0.0055 -1.542 -1.383 2.925 -0.55 -0.494 1.044 -0.514 -0.461 0.976 8 H 1 0.8295 -0.3624 0.4249 0.5498 0.6634 -0.5075 -0.098 0.6546 0.7496 -0.0049 -0.0031 0.0079 -0.655 -0.411 1.066 -0.234 -0.147 0.38 -0.218 -0.137 0.356 9 C 13 0.2534 -0.5644 0.7857 0.9669 0.1724 -0.188 -0.0294 0.8073 0.5894 -0.0018 -0.0016 0.0034 -0.971 -0.845 1.817 -0.347 -0.302 0.648 -0.324 -0.282 0.606 10 H 1 -0.1371 0.8489 -0.5105 0.9822 0.0496 -0.1813 0.1286 0.5262 0.8406 -0.0034 -0.0032 0.0065 -1.791 -1.696 3.487 -0.639 -0.605 1.244 -0.598 -0.566 1.163 11 H 1 0.4942 -0.4605 0.7374 0.8448 0.0543 -0.5322 0.205 0.886 0.4159 -0.0048 -0.0032 0.0079 -2.537 -1.695 4.232 -0.905 -0.605 1.51 -0.846 -0.565 1.412 12 H 1 0.4264 0.8847 0.1886 0.8042 -0.4662 0.3688 -0.4142 0.0056 0.9102 -0.0038 -0.0028 0.0067 -0.513 -0.382 0.895 -0.183 -0.136 0.319 -0.171 -0.127 0.299 13 C 13 0.3037 0.9437 -0.1311 0.8711 -0.2193 0.4394 -0.3859 0.2477 0.8887 -0.0018 -0.0017 0.0036 -0.974 -0.929 1.903 -0.348 -0.331 0.679 -0.325 -0.31 0.635 14 H 1 -0.5767 0.8108 -0.1 0.6891 0.5485 0.4736 -0.4388 -0.2042 0.8751 -0.0016 -0.0011 0.0027 -0.86 -0.59 1.45 -0.307 -0.211 0.517 -0.287 -0.197 0.484 15 H 1 -0.3538 0.9349 0.0281 0.9325 0.3502 0.0885 -0.0729 -0.0575 0.9957 -0.0017 -0.0014 0.0031 -0.921 -0.733 1.654 -0.329 -0.261 0.59 -0.307 -0.244 0.552 16 H 1 0.7529 0.4832 0.4468 -0.6284 0.7294 0.2702 -0.1953 -0.4843 0.8528 -0.0051 -0.0018 0.0068 -0.678 -0.235 0.913 -0.242 -0.084 0.326 -0.226 -0.078 0.305 17 C 13 0.1449 0.8292 0.5398 0.9677 -0.005 -0.2521 0.2063 -0.5589 0.8032 -0.0024 -0.0018 0.0042 -1.278 -0.94 2.218 -0.456 -0.335 0.791 -0.426 -0.314 0.74 18 H 1 0.9584 -0.2801 -0.0548 0.2189 0.5978 0.7712 0.1832 0.7511 -0.6342 -0.0024 -0.002 0.0044 -1.283 -1.089 2.372 -0.458 -0.388 0.846 -0.428 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-06-28T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1267.4656869 S2=0.753486 S2-1=0. S2A=0.750008 RMSD=4.175e-09 Dipole=0.386374,0.3076526,-0.9428733 Quadrupole=-5.0486997,-2.0874989,7.1361987,2.6118161,-9.4006297,8.4476727 PG=C01 [X(C11H28B1N3O4P1)] 0 0.0439639274 0.1662959169 0.7924778958 0 -1.5374825748 -0.2566080257 0.3645753424 0 0.1849027076 1.7224653647 0.1184034149 0 1.1674530287 -0.6902732184 -0.1431470153 0 1.5176026514 2.3028951103 0.0696192102 0 1.5553112915 3.073142679 -0.7178483471 0 1.8003984474 2.7763079795 1.0290483162 0 2.2636180098 1.5331044934 -0.1626524315 0 -0.8294161104 2.7017111939 0.4762427432 0 -0.8111165904 3.5278654738 -0.2519084025 0 -1.8296422136 2.2530372075 0.4540184967 0 -0.6607285203 3.1271431863 1.4846257244 0 -1.9948730622 -0.1472733845 -1.0066107307 0 -1.4918285852 0.6865552855 -1.5131306767 0 -1.8181769257 -1.0717216936 -1.5893530527 0 -3.0786880413 0.0551569475 -1.0180059341 0 -2.2223771523 -1.2804981632 1.1347187841 0 -3.3111664203 -1.1242366975 1.0657282508 0 -2.0042751403 -2.3015444303 0.7667802601 0 -1.9551547102 -1.2207654717 2.1969082933 0 1.9323848856 -1.7716134123 0.4413373555 0 1.8523724734 -1.7354770889 1.5376250319 0 1.5792431666 -2.7617120572 0.0972877439 0 2.9993833998 -1.6796308019 0.1718793183 0 1.2279660092 -0.6154103845 -1.5874713742 0 0.762600464 -1.4938086097 -2.0728237845 0 0.7234212519 0.290857339 -1.9453994368 0 2.2796684278 -0.5670996262 -1.9211873968 0 0.3616704397 0.0898026479 2.6245438532 0 -2.874526652 1.479093028 3.0532091181 0 -3.365268887 1.1137902121 2.142894363 0 -3.4735095794 0.7402028749 4.2245671175 0 -2.9814945564 2.9801954959 3.0876440933 0 -3.5362270819 -0.4585978057 4.2906575235 0 -3.9274204383 1.5574920025 5.1767201446 0 -3.7577629372 3.6302886279 2.4372278176 0 -2.0739092935 3.5188011079 3.9057141221 0 -4.4895378878 0.9402646759 6.3236820383 0 -2.1005133079 4.9292764275 4.0297900397 0 -4.7992098975 1.7540843714 6.9882627457 0 -5.356189479 0.3222132464 6.0487036709 0 -3.7476180426 0.3014265042 6.8235872107 0 -1.2972563607 5.191668315 4.7270731477 0 -1.9306733569 5.4113367672 3.0557523457 0 -3.0702213544 5.2683699347 4.4221512802 0 -1.808473282 1.1769202222 3.0002625018 0 1.1462825693 0.9327457748 2.998484205 0 -0.0300200795 -0.8229267321 3.3084337924