Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 73 74 376 (5D, 7F) def2SVP 120 120 C1[X(C12H24BNO3P)] C1[X(C12H24BNO3P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 247.91806099999985 0 2 AuxInfo=1/0/N:19,20,21,38,34,36,32,33,31,13,16,17,18,14;2,5,9,1/E:(1,2,3)(5,6)(7,8)(11,12,13);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;1.3/rA:42nNC3HHCHHHCHHHB4P4HOOOCCCHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s1;s5;s5;s5;s1;s9;s9;s9;;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s13;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s13;/rC:-3.1085,.0194,-.2303;-2.6435,-.9465,-1.1369;-2.7951,-1.9787,-.7926;-2.9898,-.784,-2.166;-2.926,1.3905,-.6495;-3.2956,1.5172,-1.678;-3.503,2.0634,.0043;-1.8631,1.7046,-.6246;-2.7865,-.2213,1.1559;-3.3437,.4788,1.7978;-3.084,-1.2436,1.4364;-1.7058,-.1088,1.3772;1.0663,-.774,-1.109;1.8977,-.1242,.4032;1.315,-.0798,-2.0302;1.4551,1.3731,.7839;1.5964,-.8975,1.7899;3.5285,-.1017,.5097;1.8869,2.0111,1.9751;1.6342,-2.3119,1.8574;4.3095,.2292,-.6259;1.6453,3.0763,1.8743;1.3622,1.5953,2.8476;2.972,1.8915,2.1148;2.6464,-2.6881,1.6404;1.3586,-2.5926,2.8815;.9188,-2.7599,1.15;5.3471,-.0466,-.3983;3.9715,-.3223,-1.5179;4.2636,1.3097,-.837;1.6331,-2.2979,-1.3904;.9031,-3.4047,-.9554;2.8411,-2.48,-2.0634;1.382,-4.6929,-1.193;-.0494,-3.2611,-.425;3.3195,-3.7687,-2.3019;3.4167,-1.6079,-2.4064;2.5901,-4.875,-1.8666;.8068,-5.5654,-.8506;4.2718,-3.912,-2.8327;2.9673,-5.8908,-2.0543;-.1008,-.8079,-.9388; /usr/local/CompChem/Gaussian/g16/g16 Output=8fos_TMA_add2.log chk=8fos_TMA_add2.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 14 12 1 1 12 1 1 1 12 1 1 1 11 31 1 16 16 16 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 30.9737634 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 1 0 1 1 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 2 5 5 5 9 9 9 13 13 13 13 14 14 14 16 17 18 19 19 19 20 20 20 21 21 21 31 31 32 32 33 33 34 34 36 36 38 2 5 9 3 4 42 6 7 8 10 11 12 14 15 31 42 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 38 40 41 1.404 1.4454 1.4433 1.0985 1.098 2.5541 1.1002 1.1014 1.1086 1.1012 1.101 1.1088 1.8439 1.18 1.65 1.18 1.6071 1.6161 1.6345 1.4187 1.4165 1.4174 1.0968 1.0998 1.1006 1.1014 1.097 1.1014 1.0974 1.1018 1.1019 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 1 1 1 10 10 11 14 14 14 15 15 31 13 13 13 16 16 17 14 14 14 16 16 16 22 22 23 17 17 17 25 25 26 18 18 18 28 28 29 13 13 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 9 9 3 4 42 4 42 42 6 7 8 7 8 8 10 11 12 11 12 12 15 31 42 31 42 42 16 17 18 17 18 18 19 20 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 115.0585 115.5649 114.1193 113.4702 113.5127 104.0232 112.9133 99.4458 112.2489 109.7514 109.9512 112.5362 107.9782 108.0879 108.4104 109.9319 109.8285 113.0888 107.7655 108.1981 107.8642 109.7448 108.0877 109.7448 109.7448 109.7504 109.7448 113.4812 116.8075 120.5407 101.025 104.2735 97.8526 122.2833 120.9111 120.0507 107.0107 110.5411 110.9665 109.5705 109.5409 109.1789 110.8696 107.0505 110.9882 109.1168 109.3572 109.4073 107.227 111.2665 111.0656 109.4015 108.9977 108.8378 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0106 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 2 2 42 42 13 13 26 26 -1 -2 190.8623 estimate D2E/DX2|estimate D2E/DX2 172.8933 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 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 15 15 15 31 31 31 42 42 42 14 14 15 15 42 42 13 17 18 13 16 18 13 16 17 14 14 14 14 14 14 14 14 14 13 13 33 33 13 13 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 31 31 31 31 31 31 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 3 4 42 3 4 42 6 7 8 6 7 8 10 11 12 10 11 12 14 15 31 14 15 31 14 15 31 16 17 18 16 17 18 16 17 18 32 33 32 33 32 33 19 19 19 20 20 20 21 21 21 22 23 24 25 26 27 28 29 30 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 -179.9954 -49.3183 72.9756 43.6425 174.3195 -63.3865 49.2684 167.9035 -71.1394 -173.7383 -55.1031 65.8539 -169.6573 -51.2474 69.2972 53.5737 171.9835 -67.4719 25.2458 -96.2315 147.7499 -93.4118 145.111 29.0924 148.0664 26.5891 -89.4295 59.3727 176.3169 -65.2676 179.031 -64.0248 54.3907 -61.3107 55.6335 174.049 97.298 -82.7326 -143.0437 36.9257 -22.3603 157.6091 174.2689 48.4237 -52.7156 45.9453 169.537 -84.1768 38.8247 -90.0388 166.4119 166.9059 -73.8382 47.4459 63.3208 -177.7628 -58.428 -166.8593 -47.2633 74.1505 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.031 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 394 A 376 A 630 394 1552.9513094637 42 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 40 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00107 0.00159 0.00338 0.00520 0.00647 0.00687 0.01033 0.01170 0.01292 0.01336 0.01543 0.01588 0.01715 0.01786 0.02143 0.02156 0.02156 0.02157 0.02162 0.02169 0.02210 0.02366 0.02502 0.02982 0.03235 0.03885 0.04538 0.05053 0.05695 0.06712 0.06858 0.07327 0.07344 0.07659 0.07681 0.08093 0.09443 0.10177 0.10200 0.10375 0.10545 0.10595 0.10637 0.10778 0.13802 0.15833 0.15906 0.15920 0.15964 0.15978 0.15993 0.15996 0.16000 0.16001 0.16007 0.16008 0.16014 0.16015 0.16029 0.16053 0.16101 0.16156 0.16252 0.16411 0.16610 0.17942 0.19268 0.19709 0.20956 0.21492 0.21906 0.22003 0.22118 0.22219 0.23610 0.24221 0.24947 0.25386 0.25817 0.28016 0.30441 0.31927 0.33227 0.33478 0.33522 0.33524 0.33548 0.33566 0.33579 0.33627 0.33662 0.33699 0.33709 0.33723 0.33726 0.33842 0.33876 0.33949 0.33983 0.34028 0.34038 0.34512 0.34665 0.38991 0.39129 0.42035 0.42578 0.42687 0.42870 0.44442 0.44723 0.45106 0.46005 0.46494 0.46575 0.46976 0.47697 0.50129 0.51395 -1.75590383e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.61056 2.72834 2.72555 2.06569 2.06403 6.35170 2.07653 2.08272 2.08993 2.08175 2.07890 2.09229 3.60548 2.31415 3.04607 2.30405 3.03124 3.03330 3.06890 2.68500 2.69456 2.68273 2.07237 2.07751 2.07948 2.07706 2.07264 2.07610 2.07293 2.07774 2.08106 2.65673 2.65323 2.63598 2.07060 2.63688 2.06888 2.63754 2.06589 2.63533 2.06571 2.06503 2.06913 2.05769 2.01070 2.03127 2.03549 1.47891 2.06781 2.30946 1.41516 1.91572 1.91760 1.96372 1.88639 1.88854 1.89001 1.91847 1.91749 1.96021 1.88306 1.89619 1.88652 1.81105 1.83547 1.79519 2.02335 1.96794 1.99783 1.96742 2.08423 2.03402 1.76937 1.84329 1.72780 2.14062 2.17315 2.12360 1.86748 1.92422 1.93900 1.91353 1.91062 1.90855 1.92718 1.85784 1.93251 1.91139 1.91685 1.91723 1.86562 1.94058 1.93983 1.91110 1.90470 1.90143 2.09957 2.13783 2.04399 2.12091 2.07292 2.08911 2.12629 2.08303 2.07386 2.09823 2.09157 2.09339 2.09377 2.09485 2.09456 2.08309 2.10082 2.09925 2.41449 2.76261 -3.12307 -0.54750 0.80115 0.59820 -3.10941 -1.76076 0.65631 2.72837 -1.44767 -3.04984 -0.97778 1.12937 -2.82436 -0.75477 1.34555 0.87792 2.94750 -1.23536 0.69161 -1.35303 2.52696 -1.40168 2.83686 0.43367 2.72757 0.68293 -1.72027 1.35369 -2.85611 -0.78203 -2.79676 -0.72337 1.35071 -0.70004 1.37335 -2.83576 1.66527 -1.40998 -2.62915 0.57878 -0.29167 2.91626 3.04407 0.79498 -0.99952 1.26100 -2.84992 -0.96414 0.76812 -1.43118 3.02685 2.83645 -1.36689 0.75181 0.84162 2.91484 -1.28522 3.05015 -1.14806 0.97336 -3.07020 0.04789 0.00853 3.12662 3.06475 -0.07833 -0.01250 3.12761 0.00276 -3.14087 -3.11511 0.02444 0.00514 -3.14022 -3.13497 0.00285 -0.01045 3.13939 3.13318 -0.00017 0.00658 3.13993 -3.13125 0.00211 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 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-0.00002 0.00009 0.00005 0.00008 0.00004 -0.00013 -0.00009 -0.00011 0.00001 -0.00004 -0.00003 0.00022 0.00025 0.00021 0.00035 0.00034 0.00035 -0.00032 -0.00031 -0.00031 -0.00002 -0.00003 -0.00002 -0.00006 -0.00008 -0.00002 -0.00004 0.00006 0.00004 0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 2.61055 2.72832 2.72552 2.06569 2.06402 6.35150 2.07653 2.08272 2.08994 2.08174 2.07891 2.09228 3.60547 2.31416 3.04608 2.30407 3.03124 3.03328 3.06892 2.68499 2.69454 2.68274 2.07237 2.07752 2.07948 2.07706 2.07264 2.07610 2.07293 2.07774 2.08106 2.65672 2.65324 2.63598 2.07059 2.63688 2.06888 2.63753 2.06589 2.63533 2.06571 2.06503 2.06918 2.05773 2.01076 2.03128 2.03549 1.47884 2.06789 2.30959 1.41495 1.91573 1.91761 1.96373 1.88638 1.88853 1.88999 1.91847 1.91749 1.96022 1.88305 1.89619 1.88651 1.81109 1.83552 1.79512 2.02335 1.96794 1.99781 1.96738 2.08420 2.03406 1.76941 1.84329 1.72781 2.14062 2.17318 2.12351 1.86747 1.92424 1.93900 1.91353 1.91062 1.90855 1.92720 1.85785 1.93249 1.91139 1.91684 1.91724 1.86563 1.94058 1.93983 1.91109 1.90469 1.90143 2.09959 2.13781 2.04398 2.12092 2.07292 2.08910 2.12629 2.08303 2.07386 2.09823 2.09157 2.09339 2.09377 2.09485 2.09456 2.08309 2.10082 2.09925 2.41446 2.76277 -3.12297 -0.54723 0.80114 0.59802 -3.10942 -1.76105 0.65616 2.72822 -1.44782 -3.04973 -0.97767 1.12948 -2.82456 -0.75499 1.34534 0.87745 2.94703 -1.23583 0.69184 -1.35251 2.52724 -1.40145 2.83738 0.43395 2.72781 0.68346 -1.71998 1.35343 -2.85637 -0.78228 -2.79697 -0.72358 1.35050 -0.70028 1.37310 -2.83600 1.66529 -1.41001 -2.62906 0.57884 -0.29159 2.91630 3.04394 0.79489 -0.99963 1.26101 -2.84996 -0.96417 0.76835 -1.43093 3.02707 2.83679 -1.36655 0.75216 0.84130 2.91452 -1.28552 3.05013 -1.14808 0.97334 -3.07026 0.04781 0.00851 3.12658 3.06481 -0.07829 -0.01247 3.12761 0.00277 -3.14086 -3.11509 0.02446 0.00513 -3.14023 -3.13496 0.00286 -0.01044 3.13939 3.13320 -0.00016 0.00656 3.13993 -3.13126 0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001732 0.000441 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.779422e-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 1 1 1 2 2 2 5 5 5 9 9 9 13 13 13 13 14 14 14 16 17 18 19 19 19 20 20 20 21 21 21 31 31 32 32 33 33 34 34 36 36 38 2 5 9 3 4 42 6 7 8 10 11 12 14 15 31 42 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 38 40 41 1.3814 1.4438 1.4423 1.0931 1.0922 3.3612 1.0989 1.1021 1.1059 1.1016 1.1001 1.1072 1.9079 1.2246 1.6119 1.2193 1.6041 1.6052 1.624 1.4208 1.4259 1.4196 1.0967 1.0994 1.1004 1.0991 1.0968 1.0986 1.0969 1.0995 1.1012 1.4059 1.404 1.3949 1.0957 1.3954 1.0948 1.3957 1.0932 1.3946 1.0931 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 1 1 1 10 10 11 14 14 14 15 15 31 13 13 13 16 16 17 14 14 14 16 16 16 22 22 23 17 17 17 25 25 26 18 18 18 28 28 29 13 13 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 9 9 3 4 42 4 42 42 6 7 8 7 8 8 10 11 12 11 12 12 15 31 42 31 42 42 16 17 18 17 18 18 19 20 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 118.5526 117.897 115.2046 116.3832 116.6248 84.7355 118.477 132.3221 81.0826 109.7626 109.8702 112.5128 108.0821 108.2053 108.2897 109.9201 109.8638 112.3119 107.8915 108.6437 108.0898 103.7654 105.1648 102.8566 115.9293 112.7545 114.4674 112.725 119.4178 116.5409 101.3775 105.613 98.9958 122.6483 124.5124 121.6731 106.9985 110.2499 111.0966 109.6373 109.4703 109.3518 110.4193 106.4465 110.7247 109.5148 109.8274 109.849 106.892 111.1871 111.1441 109.498 109.1312 108.9437 120.2963 122.4884 117.1121 121.5194 118.7696 119.6974 121.8274 119.3491 118.8234 120.2196 119.838 119.9422 119.9641 120.0261 120.0094 119.3522 120.3682 120.2779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 2 42 13 26 -1 138.3403 -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 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 15 15 15 31 31 31 42 42 42 14 14 15 15 42 42 13 17 18 13 16 18 13 16 17 14 14 14 14 14 14 14 14 14 13 13 33 33 13 13 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 31 31 31 31 31 31 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 3 4 42 3 4 42 6 7 8 6 7 8 10 11 12 10 11 12 14 15 31 14 15 31 14 15 31 16 17 18 16 17 18 16 17 18 32 33 32 33 32 33 19 19 19 20 20 20 21 21 21 22 23 24 25 26 27 28 29 30 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 -178.9389 -31.3693 45.9027 34.2742 -178.1562 -100.8842 37.6038 156.3238 -82.9452 -174.7428 -56.0228 64.7082 -161.8238 -43.2453 77.0946 50.3009 168.8794 -70.7807 39.6265 -77.5229 144.7841 -80.3102 162.5404 24.8473 156.2781 39.1287 -98.5643 77.5606 -163.6429 -44.8073 -160.2423 -41.4458 77.3898 -40.1092 78.6873 -162.4771 95.413 -80.7861 -150.6391 33.1617 -16.7112 167.0896 174.4122 45.5488 -57.2684 72.2501 -163.2886 -55.2409 44.0101 -82.0007 173.4259 162.5164 -78.3172 43.0755 48.2211 167.0078 -73.6376 174.7609 -65.7789 55.7695 -175.9097 2.7438 0.4888 179.1423 175.5972 -4.4879 -0.7161 179.1988 0.1584 -179.9583 -178.4828 1.4004 0.2945 -179.9215 -179.6208 0.1632 -0.5987 179.8736 179.5182 -0.0096 0.3768 179.905 -179.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0309747352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.91806099999985 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4.963520 2.160176 0.000000 8.252996 7.580410 7.593578 7.806240 8.608014 8.872521 9.566403 7.920481 8.293985 9.239567 8.449670 7.478273 4.805296 5.428562 5.042829 7.019804 5.572112 5.228577 7.970478 4.804333 5.427782 8.898502 8.226471 7.769602 4.454489 5.653350 4.124321 5.738371 4.682073 6.365741 3.431360 3.874520 2.160676 3.401746 4.970104 1.093126 2.470223 2.159762 4.307613 0.000000 7.718821 6.776995 6.473836 7.026213 8.431253 8.648947 9.433449 8.031781 7.782107 8.838088 7.639588 7.185473 5.534613 6.238724 6.202092 7.765381 5.909926 6.554192 8.691585 5.002106 7.156584 9.678693 8.652960 8.691675 5.118447 5.562763 3.989961 7.622546 6.560317 8.025832 3.925144 3.411520 3.408243 2.164333 4.313101 2.162323 4.301816 1.092768 2.493840 2.492245 0.000000 3.514802 3.361176 4.176125 3.369323 3.164149 3.289080 4.130816 2.401914 4.182523 4.898378 4.924524 3.736536 1.219251 2.482344 2.034999 2.957305 3.394521 3.905872 4.321238 4.326379 4.421201 4.842336 4.585229 4.941332 4.846445 5.157966 4.116232 5.490637 4.239554 4.411065 2.390150 2.848087 3.665943 4.241303 2.527491 4.833404 4.001873 5.068958 4.893783 5.791915 6.139443 0.000000 C12H24BNO3P(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 0 247.91806099999985 AuxInfo=1/0/N:19,20,21,38,34,36,32,33,31,13,16,17,18,14;2,5,9,1/E:(1,2,3)(5,6)(7,8)(11,12,13);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;1.3/rA:42nNC3HHCHHHCHHHB4P4HOOOCCCHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s1;s5;s5;s5;s1;s9;s9;s9;;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s13;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s13;/rC:-3.0169,-2.1764,-.1756;-1.9985,-3.0791,-.4128;-1.7186,-3.7262,.4225;-1.9231,-3.4764,-1.4274;-3.4402,-1.3144,-1.2537;-3.4163,-1.8676,-2.2029;-4.4751,-.9777,-1.08;-2.7974,-.4206,-1.3585;-3.117,-1.6034,1.1442;-4.1214,-1.176,1.2927;-2.9668,-2.3852,1.9035;-2.3653,-.8088,1.3156;.4883,.2256,-1.5529;-.2391,1.2824,-.1407;.7822,1.0485,-2.4109;-1.7435,1.7563,-.4329;-.387,.6452,1.3251;.576,2.6315,.25;-2.5271,2.4539,.5251;.7041,.3762,2.2029;1.0864,3.5081,-.7433;-3.3566,2.9219,-.0186;-2.9245,1.754,1.2741;-1.935,3.2315,1.0307;1.368,1.2496,2.2683;.2671,.1735,3.1883;1.2725,-.4991,1.8598;1.5034,4.3763,-.2184;1.8762,3.0223,-1.3342;.2883,3.8461,-1.4227;1.7217,-.5727,-.89;1.5418,-1.8797,-.4045;2.9832,.0132,-.6979;2.5675,-2.5626,.2491;.5635,-2.3578,-.5272;4.0146,-.6593,-.0414;3.1677,1.025,-1.0732;3.8081,-1.952,.4393;2.3977,-3.5787,.6149;4.9851,-.1745,.0931;4.6128,-2.484,.9528;-.4529,-.4784,-1.8774; 0.4142122 0.3112544 0.2137420 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= 393 393 393 393 393 MxSgAt= 42 MxSgA2= 42. 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= 393 393 393 393 393 MxSgAt= 42 MxSgA2= 42. 1 0.7537 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 N C H H C H H H C H H H B P H O O O C C C H H H H H H H H H C C C C H C H C H H H H 14 13 1 1 13 1 1 1 13 1 1 1 11 31 1 17 17 17 13 13 13 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.07568 0.29234 -0.00332 -0.00243 0.00681 0.00148 -0.00010 0.00417 0.00171 0.00019 0.00144 0.00440 0.01726 0.00071 -0.00032 -0.00018 -0.00013 0.00185 -0.00001 0.00001 0.00010 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00109 0.00007 0.00120 -0.00009 0.00002 0.00008 -0.00001 0.00007 0.00000 0.00001 -0.00000 0.00082 24.45291 328.64380 -14.85109 -10.86873 7.65430 6.60582 -0.42488 18.62915 1.91892 0.84928 6.45603 19.65247 24.75368 1.28877 -1.43482 0.10726 0.08103 -1.12177 -0.01494 0.00665 0.11355 -0.00063 0.05438 0.01598 0.00471 -0.00150 0.01672 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0.8543 -0.0525 -0.0081 0.0606 -28.006 -4.318 32.324 -9.993 -1.541 11.534 -9.342 -1.44 10.782 4 H 1 0.5304 0.8291 0.1769 -0.5752 0.1987 0.7935 0.6228 -0.5226 0.5823 -0.0164 -0.0081 0.0245 -2.203 -1.081 3.285 -0.786 -0.386 1.172 -0.735 -0.361 1.096 5 C 13 0.1165 0.9606 0.2525 0.7939 0.0627 -0.6048 0.5968 -0.2709 0.7553 -0.0074 -0.0055 0.013 -3.956 -2.96 6.917 -1.412 -1.056 2.468 -1.32 -0.987 2.307 6 H 1 -0.0874 0.3497 0.9328 0.647 0.7319 -0.2138 0.7575 -0.5848 0.2902 -0.0063 -0.005 0.0113 -3.366 -2.656 6.021 -1.201 -0.948 2.149 -1.123 -0.886 2.008 7 H 1 0.4494 0.5387 0.7126 0.8188 0.0706 -0.5698 -0.3572 0.8395 -0.4094 -0.0071 -0.0053 0.0124 -3.792 -2.838 6.63 -1.353 -1.013 2.366 -1.265 -0.947 2.211 8 H 1 0.4495 0.8652 -0.2224 0.8599 -0.3516 0.3702 -0.2421 0.3576 0.902 -0.015 -0.0071 0.022 -2.011 -0.946 2.957 -0.718 -0.338 1.055 -0.671 -0.316 0.986 9 C 13 0.5344 -0.4929 0.6867 0.6894 0.7242 -0.0167 -0.4891 0.4823 0.7268 -0.0063 -0.0049 0.0112 -3.366 -2.593 5.959 -1.201 -0.925 2.126 -1.123 -0.865 1.988 10 H 1 -0.0015 0.9954 -0.0956 0.988 0.0162 0.1533 -0.1542 0.0942 0.9835 -0.0072 -0.0055 0.0126 -3.83 -2.911 6.74 -1.367 -1.039 2.405 -1.277 -0.971 2.248 11 H 1 0.1123 0.708 -0.6972 0.9913 -0.0312 0.128 -0.0689 0.7055 0.7053 -0.0069 -0.0053 0.0122 -3.657 -2.843 6.5 -1.305 -1.014 2.319 -1.22 -0.948 2.168 12 H 1 -0.5357 0.6399 -0.551 -0.1734 0.5552 0.8134 0.8264 0.5313 -0.1865 -0.0112 -0.0108 0.0221 -1.925 -1.852 3.777 -0.687 -0.661 1.348 -0.642 -0.618 1.26 13 B 11 -0.2762 0.8447 -0.4585 0.5319 0.5317 0.6591 0.8005 -0.0618 -0.5961 -0.0033 -0.0032 0.0065 -0.715 -0.7 1.415 -0.255 -0.25 0.505 -0.238 -0.234 0.472 14 P 31 -0.6339 0.7708 0.0634 0.4409 0.2928 0.8484 0.6354 0.5658 -0.5255 -0.0035 -0.0019 0.0054 -1.865 -1.022 2.887 -0.665 -0.365 1.03 -0.622 -0.341 0.963 15 H 1 0.959 -0.2831 0.016 -0.0311 -0.0488 0.9983 0.2818 0.9579 0.0556 -0.0014 -0.001 0.0024 0.098 0.076 -0.174 0.035 0.027 -0.062 0.033 0.025 -0.058 16 O 17 -0.4195 -0.1687 0.8919 0.7005 -0.6851 0.2 0.5773 0.7087 0.4056 -0.0012 -0.001 0.0021 0.083 0.072 -0.156 0.03 0.026 -0.055 0.028 0.024 -0.052 17 O 17 0.5554 -0.5099 0.6569 0.7164 -0.1078 -0.6894 0.4224 0.8534 0.3054 -0.004 -0.0036 0.0076 0.292 0.262 -0.553 0.104 0.093 -0.197 0.097 0.087 -0.185 18 O 17 0.4372 -0.2279 0.87 0.8798 -0.0925 -0.4663 0.1867 0.9693 0.16 -7.0E-4 -6.0E-4 0.0013 -0.095 -0.085 0.18 -0.034 -0.03 0.064 -0.032 -0.028 0.06 19 C 13 -0.5694 0.8191 -0.0693 -0.5307 -0.302 0.7919 0.6278 0.4877 0.6067 -0.0011 -9.0E-4 0.002 -0.141 -0.126 0.267 -0.05 -0.045 0.095 -0.047 -0.042 0.089 20 C 13 0.6986 -0.5326 0.4778 -0.2971 0.3915 0.8709 0.6509 0.7504 -0.1152 -6.0E-4 -5.0E-4 0.0011 -0.08 -0.067 0.147 -0.028 -0.024 0.052 -0.027 -0.022 0.049 21 C 13 0.1681 -0.0719 0.9832 0.9847 -0.0351 -0.1709 0.0467 0.9968 0.0649 -6.0E-4 -6.0E-4 0.0012 -0.328 -0.298 0.625 -0.117 -0.106 0.223 -0.109 -0.099 0.209 22 H 1 0.4222 -0.3583 0.8327 0.8983 0.0418 -0.4375 0.122 0.9327 0.3395 -7.0E-4 -7.0E-4 0.0014 -0.399 -0.356 0.755 -0.143 -0.127 0.27 -0.133 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8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 0.014088653 -0.006775374 -0.007770143 -0.022561438 0.000839524 0.005525151 0.004763637 0.000449425 0.001114198 0.005885260 0.002231940 -0.001055248 -0.001612079 0.002438958 0.000160340 0.000310601 -0.000079372 0.000287802 0.000079181 -0.000027171 -0.000165318 -0.000221095 -0.000381554 0.000273938 -0.001286500 -0.000731363 0.003002585 0.000142553 -0.000068764 -0.000061821 0.000184843 0.000413169 -0.000313735 0.000479885 0.000511360 -0.000876229 0.011212108 -0.031549650 -0.016592000 0.007064044 0.009444084 0.029035551 0.006891108 0.016212340 -0.010873844 -0.000762921 -0.003696593 -0.003706930 -0.002379959 0.006400437 -0.006254163 -0.009658151 -0.003440926 -0.007531834 0.000284874 0.000521855 0.001232445 -0.001644883 -0.004592632 0.004612372 0.002120428 0.003562953 -0.002173487 0.000031165 -0.000088732 -0.000083422 0.000113009 -0.000077880 -0.000330870 -0.000153957 0.000066742 0.000037919 -0.000634492 -0.000416776 -0.000990799 0.000606857 0.000770884 0.000804780 0.004403755 0.002242843 0.007789977 -0.000248073 -0.000340950 -0.000232744 0.003863758 0.005462549 0.005105359 0.000012603 0.000179291 0.000690276 -0.007263558 0.029398861 0.007254658 0.001798337 -0.010372144 -0.007862206 0.001598970 -0.010671011 -0.002138810 -0.004635139 -0.004154008 0.001881797 0.002611823 -0.000529688 -0.005366376 0.006040552 -0.000769705 -0.003161265 -0.005376613 -0.009028803 -0.002579363 0.003053523 -0.005458728 -0.000842735 0.002458590 0.002905214 -0.001766482 -0.003725077 -0.000196516 0.001876132 -0.001601658 0.004337891 0.000744344 -0.016334524 0.005058021 0.011300201 0.031549650 0.007051890 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7537 0.7538 0.7538 0.7539 0.7539 0.7538 0.7539 0.7539 0.7539 0.7540 0.7540 0.7539 0.7539 0.7539 0.7539 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 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NGot= 1572864000 LenX= 1572543444 LenY= 1572387767 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. 0.7538 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N C H H C H H H C H H H B P H O O O C C C H H H H H H H H H C C C C H C H C H H H H 14 13 1 1 13 1 1 1 13 1 1 1 11 31 1 17 17 17 13 13 13 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.08793 0.19029 -0.00616 -0.00689 -0.00514 0.00116 0.00107 0.00567 -0.00181 0.00044 0.00177 0.00549 0.00174 -0.00046 0.00004 0.00069 0.00517 0.00072 0.00017 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00031 0.01461 0.00152 -0.00020 -0.00054 -0.00019 0.00000 0.00071 0.00009 0.00001 0.00004 0.00058 28.40898 213.92056 -27.52358 -30.79175 -5.77372 5.16946 4.78891 25.33157 -2.04025 1.95273 7.92850 24.54723 2.48866 -0.83913 0.18650 -0.41637 -3.13109 -0.43792 0.19577 -0.00518 0.00921 0.02605 -0.01286 0.00649 0.02072 0.01691 0.03871 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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)|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)|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) 0 2-A -1117.4085206 0.753765 0. 0.75001 9.974E-9 5.017E-6 1.4417794,3.8875261,-5.3293055,2.2291124,-0.6853747,1.2039213 C01 [X(C12H24B1N1O3P1)] 0.9917841 0.908681 1.8719046 0.000013337 0.000001617 0.000004834 -0.000013574 -0.000006918 -0.000006474 0.000002961 0.000003352 0.000004965 0.000005540 0.000006972 0.000000869 -0.000013496 -0.000009079 0.000002996 0.000002591 0.000001933 -0.000000633 0.000002088 0.000002709 -0.000000645 0.000006556 0.000002881 0.000000676 -0.000002777 0.000008248 -0.000012497 0.000000810 0.000000459 0.000000322 0.000001230 -0.000000377 0.000001980 -0.000000514 -0.000001855 0.000000834 -0.000003988 -0.000012744 -0.000000174 0.000008479 0.000003140 0.000009330 0.000001494 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-0.000001133 -0.000001141 0.000002501 247.91806099999985 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Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 120 C1[X(C12H24BNO3P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.91806099999985 AuxInfo=1/0/N:19,20,21,38,34,36,32,33,31,13,16,17,18,14;2,5,9,1/E:(1,2,3)(5,6)(7,8)(11,12,13);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;1.3/rA:42nNC3HHCHHHCHHHB4P4HOOOCCCHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s1;s5;s5;s5;s1;s9;s9;s9;;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s13;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s13;/rC:-2.6524,-.2334,.1252;-2.6794,-1.3575,-.6774;-2.9537,-2.2964,-.1893;-2.9701,-1.208,-1.7195;-2.3187,1.036,-.4762;-2.7584,1.098,-1.4813;-2.733,1.8581,.1298;-1.2269,1.1877,-.5667;-2.2332,-.3928,1.496;-2.5599,.4743,2.0917;-2.6969,-1.2927,1.9265;-1.1346,-.4935,1.5905;1.3997,-.5448,-1.7285;1.7789,-.0321,.0697;2.1807,.1244,-2.3931;1.1437,1.3894,.4558;1.2573,-.9507,1.2782;3.3468,.0634,.4818;1.1969,1.9205,1.7726;1.8003,-2.2249,1.6171;4.3045,.6783,-.3668;.9881,2.9942,1.6939;.4371,1.4419,2.4069;2.1913,1.772,2.2197;2.8971,-2.1733,1.6671;1.4,-2.4801,2.6058;1.496,-2.9846,.884;5.2539,.6935,.1824;4.4298,.1116,-1.3007;4.0128,1.7115,-.612;1.6271,-2.1401,-1.7689;.5397,-3.0159,-1.604;2.9014,-2.7175,-1.8881;.7184,-4.3983,-1.5504;-.4654,-2.5938,-1.494;3.0917,-4.0987,-1.8311;3.7726,-2.0701,-2.0311;1.9977,-4.9459,-1.6576;-.1469,-5.054,-1.422;4.0973,-4.5166,-1.9261;2.1407,-6.0284,-1.6138;.2401,-.1962,-1.8712; 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 14 12 1 1 12 1 1 1 12 1 1 1 11 31 1 16 16 16 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 30.9737634 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 1 0 1 1 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 12.9400000 1.0000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8fos_TMA_add2.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 1 1 1 2 2 2 5 5 5 9 9 9 13 13 13 13 14 14 14 16 17 18 19 19 19 20 20 20 21 21 21 31 31 32 32 33 33 34 34 36 36 38 2 5 9 3 4 42 6 7 8 10 11 12 14 15 31 42 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 38 39 38 40 41 1.3814 1.4438 1.4423 1.0931 1.0922 3.3612 1.0989 1.1021 1.1059 1.1016 1.1001 1.1072 1.9079 1.2246 1.6119 1.2193 1.6041 1.6052 1.624 1.4208 1.4259 1.4196 1.0967 1.0994 1.1004 1.0991 1.0968 1.0986 1.0969 1.0995 1.1012 1.4059 1.404 1.3949 1.0957 1.3954 1.0948 1.3957 1.0932 1.3946 1.0931 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 5 1 1 1 3 3 4 1 1 1 6 6 7 1 1 1 10 10 11 14 14 14 15 15 31 13 13 13 16 16 17 14 14 14 16 16 16 22 22 23 17 17 17 25 25 26 18 18 18 28 28 29 13 13 32 31 31 34 31 31 36 32 32 38 33 33 38 34 34 36 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 38 38 38 5 9 9 3 4 42 4 42 42 6 7 8 7 8 8 10 11 12 11 12 12 15 31 42 31 42 42 16 17 18 17 18 18 19 20 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 32 33 33 34 35 35 36 37 37 38 39 39 38 40 40 36 41 41 118.5526 117.897 115.2046 116.3832 116.6248 84.7355 118.477 132.3221 81.0826 109.7626 109.8702 112.5128 108.0821 108.2053 108.2897 109.9201 109.8638 112.3119 107.8915 108.6437 108.0898 103.7654 105.1648 102.8566 115.9293 112.7545 114.4674 112.725 119.4178 116.5409 101.3775 105.613 98.9958 122.6483 124.5124 121.6731 106.9985 110.2499 111.0966 109.6373 109.4703 109.3518 110.4193 106.4465 110.7247 109.5148 109.8274 109.849 106.892 111.1871 111.1441 109.498 109.1312 108.9437 120.2963 122.4884 117.1121 121.5194 118.7696 119.6974 121.8274 119.3491 118.8234 120.2196 119.838 119.9422 119.9641 120.0261 120.0094 119.3522 120.3682 120.2779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 2 2 42 42 13 13 26 26 -1 -2 138.3403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 158.2861 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 5 5 5 9 9 9 2 2 2 9 9 9 2 2 2 5 5 5 1 1 1 3 3 3 4 4 4 15 15 15 31 31 31 42 42 42 14 14 15 15 42 42 13 17 18 13 16 18 13 16 17 14 14 14 14 14 14 14 14 14 13 13 33 33 13 13 32 32 31 31 35 35 31 31 37 37 32 32 39 39 33 33 40 40 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 2 2 2 2 2 2 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 31 31 31 31 31 31 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 32 32 32 33 33 33 33 34 34 34 34 36 36 36 36 38 38 38 38 38 38 38 38 3 4 42 3 4 42 6 7 8 6 7 8 10 11 12 10 11 12 14 15 31 14 15 31 14 15 31 16 17 18 16 17 18 16 17 18 32 33 32 33 32 33 19 19 19 20 20 20 21 21 21 22 23 24 25 26 27 28 29 30 34 35 34 35 36 37 36 37 38 39 38 39 38 40 38 40 36 41 36 41 34 41 34 41 -178.9389 -31.3693 45.9027 34.2742 -178.1562 -100.8842 37.6038 156.3238 -82.9452 -174.7428 -56.0228 64.7082 -161.8238 -43.2453 77.0946 50.3009 168.8794 -70.7807 39.6265 -77.5229 144.7841 -80.3102 162.5404 24.8473 156.2781 39.1287 -98.5643 77.5606 -163.6429 -44.8073 -160.2423 -41.4458 77.3898 -40.1092 78.6873 -162.4771 95.413 -80.7861 -150.6391 33.1617 -16.7112 167.0896 174.4122 45.5488 -57.2684 72.2501 -163.2886 -55.2409 44.0101 -82.0007 173.4259 162.5164 -78.3172 43.0755 48.2211 167.0078 -73.6376 174.7609 -65.7789 55.7695 -175.9097 2.7438 0.4888 179.1423 175.5972 -4.4879 -0.7161 179.1988 0.1584 -179.9583 -178.4828 1.4004 0.2945 -179.9215 -179.6208 0.1632 -0.5987 179.8736 179.5182 -0.0096 0.3768 179.905 -179.4072 0.121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00080 0.00096 0.00110 0.00130 0.00214 0.00232 0.00324 0.00397 0.00519 0.00635 0.00678 0.00757 0.00822 0.00949 0.01098 0.01392 0.01493 0.01811 0.01848 0.02256 0.02546 0.02605 0.02632 0.02757 0.02917 0.02981 0.03059 0.03197 0.04108 0.05533 0.06013 0.06060 0.06164 0.06228 0.06354 0.06788 0.07587 0.08133 0.08479 0.08526 0.08534 0.08557 0.08585 0.08594 0.10855 0.10958 0.11528 0.12084 0.12222 0.12495 0.12837 0.12882 0.12993 0.13184 0.13405 0.13548 0.13586 0.14691 0.15104 0.15995 0.16225 0.16889 0.17155 0.17345 0.17509 0.18580 0.18834 0.19064 0.19211 0.19264 0.19313 0.19398 0.19453 0.19487 0.19656 0.20184 0.20394 0.20870 0.22272 0.23658 0.24886 0.28836 0.28904 0.32770 0.32893 0.33604 0.33784 0.33970 0.34051 0.34207 0.34448 0.34530 0.34683 0.34865 0.35085 0.35169 0.35234 0.35306 0.35341 0.35721 0.35839 0.36100 0.36146 0.36234 0.36358 0.36550 0.36652 0.39153 0.39633 0.39918 0.41378 0.42180 0.42566 0.42706 0.44194 0.48487 0.48675 0.48770 0.52292 Angle between quadratic step and forces= 76.57 degrees. 1 2 0.00086551 0.00000039 0.00000033 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.61056 2.72834 2.72555 2.06569 2.06403 6.35170 2.07653 2.08272 2.08993 2.08175 2.07890 2.09229 3.60548 2.31415 3.04607 2.30405 3.03124 3.03330 3.06890 2.68500 2.69456 2.68273 2.07237 2.07751 2.07948 2.07706 2.07264 2.07610 2.07293 2.07774 2.08106 2.65673 2.65323 2.63598 2.07060 2.63688 2.06888 2.63754 2.06589 2.63533 2.06571 2.06503 2.06913 2.05769 2.01070 2.03127 2.03549 1.47891 2.06781 2.30946 1.41516 1.91572 1.91760 1.96372 1.88639 1.88854 1.89001 1.91847 1.91749 1.96021 1.88306 1.89619 1.88652 1.81105 1.83547 1.79519 2.02335 1.96794 1.99783 1.96742 2.08423 2.03402 1.76937 1.84329 1.72780 2.14062 2.17315 2.12360 1.86748 1.92422 1.93900 1.91353 1.91062 1.90855 1.92718 1.85784 1.93251 1.91139 1.91685 1.91723 1.86562 1.94058 1.93983 1.91110 1.90470 1.90143 2.09957 2.13783 2.04399 2.12091 2.07292 2.08911 2.12629 2.08303 2.07386 2.09823 2.09157 2.09339 2.09377 2.09485 2.09456 2.08309 2.10082 2.09925 2.41449 2.76261 -3.12307 -0.54750 0.80115 0.59820 -3.10941 -1.76076 0.65631 2.72837 -1.44767 -3.04984 -0.97778 1.12937 -2.82436 -0.75477 1.34555 0.87792 2.94750 -1.23536 0.69161 -1.35303 2.52696 -1.40168 2.83686 0.43367 2.72757 0.68293 -1.72027 1.35369 -2.85611 -0.78203 -2.79676 -0.72337 1.35071 -0.70004 1.37335 -2.83576 1.66527 -1.40998 -2.62915 0.57878 -0.29167 2.91626 3.04407 0.79498 -0.99952 1.26100 -2.84992 -0.96414 0.76812 -1.43118 3.02685 2.83645 -1.36689 0.75181 0.84162 2.91484 -1.28522 3.05015 -1.14806 0.97336 -3.07020 0.04789 0.00853 3.12662 3.06475 -0.07833 -0.01250 3.12761 0.00276 -3.14087 -3.11511 0.02444 0.00514 -3.14022 -3.13497 0.00285 -0.01045 3.13939 3.13318 -0.00017 0.00658 3.13993 -3.13125 0.00211 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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4.842336 4.585229 4.941332 4.846445 5.157966 4.116232 5.490637 4.239554 4.411065 2.390150 2.848087 3.665943 4.241303 2.527491 4.833404 4.001873 5.068958 4.893783 5.791915 6.139443 0.000000 C12H24BNO3P(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 0 247.91806099999985 AuxInfo=1/0/N:19,20,21,38,34,36,32,33,31,13,16,17,18,14;2,5,9,1/E:(1,2,3)(5,6)(7,8)(11,12,13);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;1.3/rA:42nNC3HHCHHHCHHHB4P4HOOOCCCHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s1;s5;s5;s5;s1;s9;s9;s9;;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s13;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s13;/rC:-3.0169,-2.1764,-.1756;-1.9985,-3.0791,-.4128;-1.7186,-3.7262,.4225;-1.9231,-3.4764,-1.4274;-3.4402,-1.3144,-1.2537;-3.4163,-1.8676,-2.2029;-4.4751,-.9777,-1.08;-2.7974,-.4206,-1.3585;-3.117,-1.6034,1.1442;-4.1214,-1.176,1.2927;-2.9668,-2.3852,1.9035;-2.3653,-.8088,1.3156;.4883,.2256,-1.5529;-.2391,1.2824,-.1407;.7822,1.0485,-2.4109;-1.7435,1.7563,-.4329;-.387,.6452,1.3251;.576,2.6315,.25;-2.5271,2.4539,.5251;.7041,.3762,2.2029;1.0864,3.5081,-.7433;-3.3566,2.9219,-.0186;-2.9245,1.754,1.2741;-1.935,3.2315,1.0307;1.368,1.2496,2.2683;.2671,.1735,3.1883;1.2725,-.4991,1.8598;1.5034,4.3763,-.2184;1.8762,3.0223,-1.3342;.2883,3.8461,-1.4227;1.7217,-.5727,-.89;1.5418,-1.8797,-.4045;2.9832,.0132,-.6979;2.5675,-2.5626,.2491;.5635,-2.3578,-.5272;4.0146,-.6593,-.0414;3.1677,1.025,-1.0732;3.8081,-1.952,.4393;2.3977,-3.5787,.6149;4.9851,-.1745,.0931;4.6128,-2.484,.9528;-.4529,-.4784,-1.8774; 0.4142122 0.3112544 0.2137420 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= 393 393 393 393 393 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1117.40852060613 -1117.40852061 1 0.7538 1.108045726709e+03 -5.796443905886e+03 1.980235443728e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572543444 LenY= 1572387767 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. 0.7538 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12685 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 1.71D+02 3.17D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 1.55D+01 4.87D-01. 126 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 3.87D-01 1.02D-01. 126 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 6.44D-03 8.53D-03. 126 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 5.74D-05 6.80D-04. 126 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 5.54D-07 9.69D-05. 123 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 4.14D-09 4.67D-06. 48 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 2.90D-11 3.58D-07. 3 vectors produced by pass 8 Test12= 4.45D-14 1.00D-09 XBig12= 2.73D-13 3.45D-08. 3 vectors produced by pass 9 Test12= 4.45D-14 1.00D-09 XBig12= 2.91D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 933 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.406 -11.993 188.101 8.603 -12.814 145.388 206.692 -3.330 200.969 12.396 -15.673 168.650 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 N C H H C H H H C H H H B P H O O O C C C H H H H H H H H H C C C C H C H C H H H H 14 13 1 1 13 1 1 1 13 1 1 1 11 31 1 17 17 17 13 13 13 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.08792 0.19029 -0.00616 -0.00689 -0.00514 0.00116 0.00107 0.00567 -0.00181 0.00044 0.00177 0.00549 0.00174 -0.00046 0.00004 0.00069 0.00517 0.00072 0.00017 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00031 0.01461 0.00152 -0.00020 -0.00054 -0.00019 0.00000 0.00071 0.00009 0.00001 0.00004 0.00058 28.40891 213.92062 -27.52366 -30.79160 -5.77377 5.16952 4.78888 25.33160 -2.04031 1.95269 7.92858 24.54727 2.48866 -0.83908 0.18651 -0.41637 -3.13111 -0.43792 0.19577 -0.00518 0.00921 0.02605 -0.01286 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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) 0 2-A -1117.4085206 0.753765 0. 0.75001 3.523E-9 5.013E-6 0.3538354 0.3780851 -1117.0304355 -1117.0294913 -1117.1128499 1.4417823,3.8875267,-5.329309,2.2291196,-0.6853661,1.2039205 C01 [X(C12H24B1N1O3P1)] 0.991783 0.9086799 1.871906 -0.412941 0.200632 0.1290461 0.0675024 -0.7663251 -0.1605571 0.0242899 -0.1751105 -0.6398886 -0.3963153 0.1325652 0.075453 -0.0174113 0.3212123 0.185627 -0.0149515 0.1994209 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AuxInfo=1/0/N:19,20,21,38,34,36,32,33,31,13,16,17,18,14;2,5,9,1/E:(1,2,3)(5,6)(7,8)(11,12,13);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;1.3/rA:42nNC3HHCHHHCHHHB4P4HOOOCCCHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s1;s5;s5;s5;s1;s9;s9;s9;;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s13;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s13;/rC:-2.6524,-.2334,.1252;-2.6794,-1.3575,-.6774;-2.9537,-2.2964,-.1893;-2.9701,-1.208,-1.7195;-2.3187,1.036,-.4762;-2.7584,1.098,-1.4813;-2.733,1.8581,.1298;-1.2269,1.1877,-.5667;-2.2332,-.3928,1.496;-2.5599,.4743,2.0917;-2.6969,-1.2927,1.9265;-1.1346,-.4935,1.5905;1.3997,-.5448,-1.7285;1.7789,-.0321,.0697;2.1807,.1244,-2.3931;1.1437,1.3894,.4558;1.2573,-.9507,1.2782;3.3468,.0634,.4818;1.1969,1.9205,1.7726;1.8003,-2.2249,1.6171;4.3045,.6783,-.3668;.9881,2.9942,1.6939;.4371,1.4419,2.4069;2.1913,1.772,2.2197;2.8971,-2.1733,1.6671;1.4,-2.4801,2.6058;1.496,-2.9846,.884;5.2539,.6935,.1824;4.4298,.1116,-1.3007;4.0128,1.7115,-.612;1.6271,-2.1401,-1.7689;.5397,-3.0159,-1.604;2.9014,-2.7175,-1.8881;.7184,-4.3983,-1.5504;-.4654,-2.5938,-1.494;3.0917,-4.0987,-1.8311;3.7726,-2.0701,-2.0311;1.9977,-4.9459,-1.6576;-.1469,-5.054,-1.422;4.0973,-4.5166,-1.9261;2.1407,-6.0284,-1.6138;.2401,-.1962,-1.8712; Gaussian 16 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C12H24BNO3P)] 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 0 247.91806099999985 AuxInfo=1/0/N:19,20,21,38,34,36,32,33,31,13,16,17,18,14;2,5,9,1/E:(1,2,3)(5,6)(7,8)(11,12,13);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;1.3/rA:42nNC3HHCHHHCHHHB4P4HOOOCCCHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s1;s5;s5;s5;s1;s9;s9;s9;;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s13;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s13;/rC:-2.6524,-.2334,.1252;-2.6794,-1.3575,-.6774;-2.9537,-2.2964,-.1893;-2.9701,-1.208,-1.7195;-2.3187,1.036,-.4762;-2.7584,1.098,-1.4813;-2.733,1.8581,.1298;-1.2269,1.1877,-.5667;-2.2332,-.3928,1.496;-2.5599,.4743,2.0917;-2.6969,-1.2927,1.9265;-1.1346,-.4935,1.5905;1.3997,-.5448,-1.7285;1.7789,-.0321,.0697;2.1807,.1244,-2.3931;1.1437,1.3894,.4558;1.2573,-.9507,1.2782;3.3468,.0634,.4818;1.1969,1.9205,1.7726;1.8003,-2.2249,1.6171;4.3045,.6783,-.3668;.9881,2.9942,1.6939;.4371,1.4419,2.4069;2.1913,1.772,2.2197;2.8971,-2.1733,1.6671;1.4,-2.4801,2.6058;1.496,-2.9846,.884;5.2539,.6935,.1824;4.4298,.1116,-1.3007;4.0128,1.7115,-.612;1.6271,-2.1401,-1.7689;.5397,-3.0159,-1.604;2.9014,-2.7175,-1.8881;.7184,-4.3983,-1.5504;-.4654,-2.5938,-1.494;3.0917,-4.0987,-1.8311;3.7726,-2.0701,-2.0311;1.9977,-4.9459,-1.6576;-.1469,-5.054,-1.422;4.0973,-4.5166,-1.9261;2.1407,-6.0284,-1.6138;.2401,-.1962,-1.8712; chk=8fos_TMA_add2.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 14 12 1 1 12 1 1 1 12 1 1 1 11 31 1 16 16 16 12 12 12 1 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 14.0030740 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 30.9737634 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 1 0 1 1 1 0 1 1 1 3 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 4.5500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 12.9400000 1.0000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8fos_TMA_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1020 A 905 A 905 1344 1020 74 73 1590.7881246506 42 42 42 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 -0.0339098074 0.000000 1.381450 0.000000 2.108409 1.093118 0.000000 2.110396 1.092236 1.877883 0.000000 1.443776 2.428888 3.404443 2.646862 0.000000 2.089216 2.584992 3.637210 2.327947 1.098851 0.000000 2.093050 3.315767 4.172506 3.588455 1.102127 1.781556 0.000000 2.128460 2.932581 3.906774 3.179178 1.105943 1.786039 1.789643 0.000000 1.442298 2.419320 2.642480 3.398098 2.436855 3.370860 2.680099 2.786590 0.000000 2.091996 3.322248 3.610313 4.186131 2.639621 3.632444 2.407040 3.058212 1.101613 0.000000 2.090150 2.604707 2.355775 3.657215 3.367320 4.163230 3.627252 3.811728 1.100109 1.780004 0.000000 2.125706 2.876853 3.118856 3.851769 2.830655 3.821738 3.196647 2.736496 1.107194 1.794229 1.786767 0.000000 4.466881 4.290066 4.938569 4.419890 4.230089 4.477700 5.128997 3.354193 4.859818 5.595603 5.540812 4.176255 0.000000 4.436266 4.710801 5.252805 5.209378 4.269537 4.926439 4.892219 3.305732 4.273282 4.813526 5.006993 3.318775 1.907936 0.000000 5.461653 5.362932 6.089314 5.362867 4.974981 5.116073 5.789292 4.009829 5.905520 6.535278 6.667768 5.219474 1.224598 2.500353 0.000000 4.141679 4.842085 5.548851 5.329372 3.603002 4.366202 3.918561 2.589620 3.957440 4.150926 4.909888 3.165971 2.928786 1.604061 3.285166 0.000000 4.138842 4.414458 4.657992 5.188808 4.451139 5.285650 5.013092 3.761377 3.541453 4.154941 4.021581 2.455157 3.037305 1.605154 3.935440 2.483020 0.000000 6.017199 6.299097 6.761375 6.809300 5.827668 6.495997 6.348979 4.825212 5.689732 6.135981 6.360309 4.650030 3.007757 1.623993 3.103063 2.571492 2.455417 0.000000 4.708557 5.636775 6.233637 6.272670 4.265973 5.187349 4.259938 3.447337 4.146453 4.038168 5.050757 3.360977 4.286757 2.655350 4.641919 1.420841 2.914094 3.120416 0.000000 5.100838 5.107300 5.086118 5.909628 5.655189 6.436092 6.279644 5.057540 4.431699 5.150007 4.603247 3.407678 3.765049 2.683895 4.663227 3.852620 1.425899 2.986164 4.191972 0.000000 7.033662 7.281209 7.846136 7.635966 6.633737 7.162582 7.153013 5.558438 6.881744 7.294268 7.626562 5.898160 3.433318 2.659667 2.987150 3.342628 3.826945 1.419642 3.972118 4.316880 0.000000 5.111930 6.165296 6.861068 6.706533 4.413455 5.264378 4.193343 3.644185 4.678410 4.369950 5.657838 4.084160 4.940311 3.524411 5.134416 2.032852 3.975894 3.952480 1.096652 5.282490 4.539700 0.000000 4.190258 5.202127 5.675602 5.971495 4.008921 5.044586 3.925372 3.417013 3.365468 3.165106 4.187026 2.623437 4.687728 3.071674 5.274132 2.075741 2.769689 3.751323 1.099373 3.990925 4.820111 1.794883 0.000000 5.645440 6.473888 6.987599 7.144151 5.305649 6.217052 5.350220 4.448605 4.978605 4.926963 5.777006 4.073111 4.645690 2.836746 4.898296 2.086924 3.028560 2.697147 1.100415 4.060973 3.514553 1.793889 1.794796 0.000000 6.077655 6.104047 6.139475 6.842894 6.488269 7.252485 7.093224 5.770078 5.433115 6.080214 5.668838 4.368323 4.052663 2.896036 4.720013 4.151438 2.082033 2.571077 4.434080 1.099130 3.774863 5.508922 4.434898 4.045871 0.000000 5.255759 5.355436 5.176953 6.278876 5.974103 6.840997 6.483227 5.515244 4.334524 4.967260 4.319272 3.376623 4.746672 3.545140 5.690539 4.434051 2.030195 3.843317 4.483360 1.096792 5.219971 5.564981 4.043331 4.342309 1.793445 0.000000 5.035338 4.745498 4.628833 5.466377 5.706775 6.353146 6.473429 5.189117 4.582427 5.465637 4.640078 3.691220 3.575842 3.075777 4.568831 4.408958 2.085397 3.588536 4.993856 1.098623 4.782098 6.054713 4.799369 4.989239 1.798394 1.796719 0.000000 7.960728 8.239169 8.743177 8.652635 7.608899 8.193204 8.071591 6.542693 7.678684 8.046725 8.378750 6.648707 4.476571 3.551752 4.049910 4.177672 4.458438 2.030680 4.527019 4.743758 1.096945 5.076926 5.358186 3.833188 3.997271 5.549570 5.304935 0.000000 7.232606 7.286154 7.845390 7.528337 6.861235 7.257816 7.510191 5.804791 7.243686 7.777930 7.948423 6.299848 3.129750 2.987650 2.500406 3.939124 4.224253 2.086269 4.813435 4.570212 1.099493 5.396535 5.608703 4.490108 4.046985 5.581866 4.792292 1.793682 0.000000 6.982190 7.362614 8.048184 7.649210 6.368810 6.854212 6.788044 5.265995 6.919774 7.213935 7.777491 6.017352 3.628376 2.914584 3.007888 3.078246 4.272371 2.087101 3.695874 5.035778 1.101247 4.013914 4.687427 3.367523 4.640165 5.894940 5.533967 1.791044 1.791030 0.000000 5.053456 4.511088 4.848038 4.691009 5.227600 5.458979 6.212976 4.545875 5.349190 6.266593 5.750752 4.650171 1.611913 2.801343 2.413330 4.200040 3.291858 3.588725 5.405152 3.391433 4.132494 6.225784 5.628849 5.615339 3.663360 4.393740 2.787152 4.999090 3.625549 4.675926 0.000000 4.574080 3.737891 3.837114 3.949790 5.085294 5.274158 6.121473 4.676232 4.917230 5.953759 5.090157 4.401243 2.619386 3.638702 3.630002 4.900404 3.617583 4.659692 6.016719 3.548204 5.417628 6.870093 5.997455 6.346054 4.119118 4.330045 2.665653 6.258945 5.000571 5.949249 1.405880 0.000000 6.408464 5.870291 6.111068 6.064737 6.582605 6.837833 7.533505 5.834306 6.574112 7.473378 6.922551 5.773720 2.645903 3.507771 2.974998 5.044751 3.981184 3.680825 6.149511 3.706867 3.976691 7.008167 6.466802 6.126464 3.596610 4.743966 3.119406 4.632103 3.268765 4.741203 1.404030 2.397277 0.000000 5.613907 4.642568 4.444667 4.879692 6.317341 6.503973 7.340089 5.996225 5.833984 6.910408 5.779059 5.342867 3.917245 4.776311 4.827312 6.140229 4.491857 5.562851 7.155244 3.990799 6.327077 8.077523 7.060193 7.379378 4.477635 4.627908 2.920533 7.035598 5.845984 7.004415 2.443904 1.394898 2.775659 0.000000 3.602227 2.664029 2.825320 2.871379 4.200674 4.345931 5.253334 3.967260 4.112027 5.163022 4.286252 3.791186 2.780612 3.747585 3.898574 4.717656 3.654065 5.049518 5.814806 3.866234 5.893088 6.595481 5.684864 6.317401 4.634156 4.505598 3.107211 6.806396 5.596369 6.274277 2.158676 1.095714 3.391991 2.158874 0.000000 7.194586 6.492343 6.518496 6.716658 7.581050 7.832668 8.558907 6.942226 7.290857 8.260803 7.449905 6.524304 3.937368 4.676952 4.356565 6.256454 4.789832 4.768434 7.266848 4.131412 5.141398 8.195083 7.463582 7.189198 3.997826 5.016754 3.340548 5.629787 4.449493 6.007654 2.446372 2.781426 1.395375 2.408528 3.876995 0.000000 7.021655 6.630868 6.977571 6.804696 7.012036 7.279572 7.900796 6.144306 7.163953 7.973185 7.623742 6.299395 2.836959 3.541449 2.735073 5.006364 4.304812 3.323874 6.084988 4.150069 3.256715 6.875756 6.569255 5.944037 3.801882 5.224771 3.810102 3.838176 2.392732 4.046173 2.162567 3.395303 1.094806 3.870320 4.303838 2.149112 0.000000 6.856372 5.976036 5.804545 6.217318 7.470624 7.692889 8.477553 7.014953 6.969633 8.012974 6.944868 6.339237 4.442106 5.213221 5.126661 6.732898 5.012858 5.611693 7.717191 4.262170 6.214408 8.677402 7.730427 7.758965 4.421522 4.961236 3.249354 6.766971 5.623249 7.033805 2.832376 2.419420 2.415714 1.395725 3.409735 1.394556 3.400024 0.000000 5.648845 4.542256 4.123408 4.780225 6.534448 6.683584 7.541392 6.391903 5.881627 6.980736 5.644681 5.554207 4.776843 5.581543 5.759877 6.834372 5.108773 6.482179 7.788085 4.585956 7.333940 8.704602 7.562923 8.082292 5.206395 5.024025 3.507058 8.048383 6.902441 7.983084 3.428969 2.158319 3.868853 1.093224 2.481781 3.401206 4.963520 2.160176 0.000000 8.252996 7.580410 7.593578 7.806240 8.608014 8.872521 9.566403 7.920481 8.293985 9.239567 8.449670 7.478273 4.805296 5.428562 5.042829 7.019804 5.572112 5.228577 7.970478 4.804333 5.427782 8.898502 8.226471 7.769602 4.454489 5.653350 4.124321 5.738371 4.682073 6.365741 3.431360 3.874520 2.160676 3.401746 4.970104 1.093126 2.470223 2.159762 4.307613 0.000000 7.718821 6.776995 6.473836 7.026213 8.431253 8.648947 9.433449 8.031781 7.782107 8.838088 7.639588 7.185473 5.534613 6.238724 6.202092 7.765381 5.909926 6.554192 8.691585 5.002106 7.156584 9.678693 8.652960 8.691675 5.118447 5.562763 3.989961 7.622546 6.560317 8.025832 3.925144 3.411520 3.408243 2.164333 4.313101 2.162323 4.301816 1.092768 2.493840 2.492245 0.000000 3.514802 3.361176 4.176125 3.369323 3.164149 3.289080 4.130816 2.401914 4.182523 4.898378 4.924524 3.736536 1.219251 2.482344 2.034999 2.957305 3.394521 3.905872 4.321238 4.326379 4.421201 4.842336 4.585229 4.941332 4.846445 5.157966 4.116232 5.490637 4.239554 4.411065 2.390150 2.848087 3.665943 4.241303 2.527491 4.833404 4.001873 5.068958 4.893783 5.791915 6.139443 0.000000 C12H24BNO3P(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 0 247.91806099999985 AuxInfo=1/0/N:19,20,21,38,34,36,32,33,31,13,16,17,18,14;2,5,9,1/E:(1,2,3)(5,6)(7,8)(11,12,13);(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.4,14.4;1.3/rA:42nNC3HHCHHHCHHHB4P4HOOOCCCHHHHHHHHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s2;s1;s5;s5;s5;s1;s9;s9;s9;;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s13;s31;s31;s32;s32;s33;s33;s34s36;s34;s36;s38;s13;/rC:-3.0169,-2.1764,-.1756;-1.9985,-3.0791,-.4128;-1.7186,-3.7262,.4225;-1.9231,-3.4764,-1.4274;-3.4402,-1.3144,-1.2537;-3.4163,-1.8676,-2.2029;-4.4751,-.9777,-1.08;-2.7974,-.4206,-1.3585;-3.117,-1.6034,1.1442;-4.1214,-1.176,1.2927;-2.9668,-2.3852,1.9035;-2.3653,-.8088,1.3156;.4883,.2256,-1.5529;-.2391,1.2824,-.1407;.7822,1.0485,-2.4109;-1.7435,1.7563,-.4329;-.387,.6452,1.3251;.576,2.6315,.25;-2.5271,2.4539,.5251;.7041,.3762,2.2029;1.0864,3.5081,-.7433;-3.3566,2.9219,-.0186;-2.9245,1.754,1.2741;-1.935,3.2315,1.0307;1.368,1.2496,2.2683;.2671,.1735,3.1883;1.2725,-.4991,1.8598;1.5034,4.3763,-.2184;1.8762,3.0223,-1.3342;.2883,3.8461,-1.4227;1.7217,-.5727,-.89;1.5418,-1.8797,-.4045;2.9832,.0132,-.6979;2.5675,-2.5626,.2491;.5635,-2.3578,-.5272;4.0146,-.6593,-.0414;3.1677,1.025,-1.0732;3.8081,-1.952,.4393;2.3977,-3.5787,.6149;4.9851,-.1745,.0931;4.6128,-2.484,.9528;-.4529,-.4784,-1.8774; 0.4142122 0.3112544 0.2137420 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= 1009 1009 1009 1009 1009 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1117.95786541948 -1118.18028919375 -0.222423774268 -1118.41121910000 -0.230929906252 -1118.41158837147 -0.000369271464 -1118.41164262717 -0.000054255705 -1118.41165549540 -0.000012868225 -1118.41165631983 -0.000000824431 -1118.41165646805 -0.000000148222 -1118.41165650256 -0.000000034510 -1118.41165651481 -0.000000012247 -1118.41165651851 -0.000000003701 -1118.41165651899 -0.000000000477 -1118.41165651903 -0.000000000043 -1118.41165652 13 0.7547 1.113335122788e+03 -5.803824890257e+03 1.981323896107e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570761156 LenY= 1569719736 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. 0.7547 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 N C H H C H H H C H H H B P H O O O C C C H H H H H H H H H C C C C H C H C H H H H 14 13 1 1 13 1 1 1 13 1 1 1 11 31 1 17 17 17 13 13 13 1 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.04364 0.09209 -0.00592 -0.00667 -0.00291 0.00102 0.00114 0.00611 0.00009 0.00044 0.00164 0.00588 0.00115 -0.00044 0.00005 0.00045 0.00424 0.00066 0.00013 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.01110 0.00125 -0.00010 -0.00059 -0.00010 0.00001 0.00053 0.00008 0.00001 0.00005 0.00058 14.10029 103.52487 -26.45330 -29.82540 -3.27378 4.57666 5.11071 27.33241 0.09825 1.95583 7.34238 26.28190 1.64860 -0.79000 0.22433 -0.27261 -2.56837 -0.39968 0.14639 -0.02316 0.00121 0.02395 -0.02142 0.00297 0.00600 -0.00799 -0.00490 -0.00743 -0.00701 -0.00380 -0.06120 12.47786 1.40308 -0.11122 -2.62503 -0.11601 0.03737 0.59359 0.37941 0.04217 0.21408 2.57537 5.03133 36.94025 -9.43919 -10.64245 -1.16816 1.63307 1.82363 9.75288 0.03506 0.69789 2.61994 9.37803 0.58826 -0.28189 0.08005 -0.09728 -0.91646 -0.14261 0.05224 -0.00826 0.00043 0.00855 -0.00764 0.00106 0.00214 -0.00285 -0.00175 -0.00265 -0.00250 -0.00136 -0.02184 4.45241 0.50065 -0.03969 -0.93667 -0.04139 0.01333 0.21181 0.13538 0.01505 0.07639 0.91896 4.70335 34.53218 -8.82387 -9.94868 -1.09201 1.52661 1.70475 9.11711 0.03277 0.65240 2.44915 8.76670 0.54991 -0.26352 0.07483 -0.09093 -0.85672 -0.13332 0.04883 -0.00773 0.00040 0.00799 -0.00715 0.00099 0.00200 -0.00266 -0.00163 -0.00248 -0.00234 -0.00127 -0.02041 4.16217 0.46802 -0.03710 -0.87561 -0.03870 0.01246 0.19800 0.12656 0.01407 0.07141 0.85905 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 0.403068 0.405550 -0.010453 -0.019637 -0.003607 -0.002350 0.002596 -0.004676 -0.007440 -0.000712 -0.004814 -0.005382 0.002226 -0.000426 -0.000190 -0.001310 -0.000997 -0.000427 -0.001027 -0.000034 -0.000185 -0.000646 -0.001215 -0.000618 0.000011 -0.000349 0.000696 -0.000122 -0.000047 -0.000268 0.001674 0.019262 0.001924 0.003185 0.023363 0.001250 0.000480 0.001553 0.002620 0.000583 0.000942 -0.000936 -0.037879 0.021176 -0.000940 -0.022659 -0.001741 -0.004762 0.000866 0.006405 -0.008916 -0.001158 -0.007018 0.002445 0.000683 0.002047 0.000682 0.003316 0.003991 0.001249 0.001900 0.000177 0.000574 0.001410 0.002120 0.001175 0.000265 -0.000136 -0.000393 0.000420 0.000471 0.000666 0.001034 -0.007133 -0.000748 -0.001713 -0.010288 -0.000176 0.000126 -0.000888 -0.001293 -0.000205 -0.000494 0.002945 -0.365189 -0.426727 0.011393 0.042296 0.005349 0.007112 -0.003462 -0.001729 0.016356 0.001870 0.011832 0.002937 -0.002909 -0.001621 -0.000492 -0.002006 -0.002994 -0.000822 -0.000873 -0.000143 -0.000389 -0.000763 -0.000906 -0.000557 -0.000276 0.000485 -0.000303 -0.000298 -0.000425 -0.000398 -0.002707 -0.012129 -0.001176 -0.001472 -0.013075 -0.001075 -0.000606 -0.000665 -0.001327 -0.000377 -0.000448 -0.002009 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 0.498165 0.617822 0.009591 0.024255 -0.010756 -0.003008 -0.007119 -0.003568 -0.007305 -0.004404 -0.000701 -0.001430 0.004246 0.001875 0.001291 0.001304 0.004517 0.000891 -0.000141 0.001211 0.000519 -0.000446 -0.000541 0.000074 0.000826 0.000752 0.001471 0.000352 0.000565 0.000371 0.002843 0.014009 0.001304 -0.000183 0.009650 0.000619 0.000839 0.000623 -0.000951 0.000351 -0.000003 0.004596 -0.042046 -0.009723 0.027134 -0.012254 0.006816 0.006583 0.005164 0.001317 -0.007006 -0.006736 -0.004100 -0.000285 0.000014 0.000758 -0.000648 0.000115 0.001362 0.000087 -0.000057 0.001126 -0.000097 -0.000026 -0.000178 0.000010 0.000562 0.000962 0.001511 0.000004 -0.000103 -0.000062 -0.000129 0.000627 -0.000388 0.002154 -0.000466 0.000299 -0.000164 0.000473 0.001157 0.000089 0.000357 -0.002401 -0.026794 -0.008250 -0.046548 0.032387 -0.012908 -0.005763 -0.004369 -0.006691 0.010809 0.006368 0.002091 0.008967 -0.000880 0.000429 -0.001142 0.000085 0.002754 0.000293 0.000383 0.001195 -0.000090 0.000123 0.001133 0.000418 0.000672 0.001206 0.001225 0.000019 -0.000139 -0.000181 -0.000603 0.001321 0.000068 -0.000897 0.000185 -0.000190 -0.000166 0.000405 -0.000387 0.000017 -0.000008 -0.004281 0.0873 -0.051 0.9949 -0.5399 0.8369 0.0903 0.8372 0.545 -0.0455 -0.3675 -0.3621 0.7296 -14.174 -13.967 28.14 -5.058 -4.984 10.041 -4.728 -4.659 9.387 1 N 14 -0.5871 0.7996 0.126 0.0826 -0.0957 0.992 0.8053 0.5928 -0.0099 -0.4338 -0.4267 0.8605 -58.208 -57.265 115.473 -20.77 -20.433 41.203 -19.416 -19.101 38.518 2 C 13 -0.496 0.6088 0.6192 0.8373 0.5242 0.1554 0.23 -0.5955 0.7697 -0.0561 6.0E-4 0.0555 -29.933 0.312 29.621 -10.681 0.111 10.57 -9.985 0.104 9.881 3 H 1 -0.5961 0.7377 -0.3168 0.8023 0.5623 -0.2001 -0.0305 0.3735 0.9271 -0.0562 4.0E-4 0.0557 -29.969 0.224 29.744 -10.694 0.08 10.614 -9.996 0.075 9.922 4 H 1 0.5597 0.7702 0.3058 0.7003 -0.2423 -0.6714 0.443 -0.59 0.675 -0.0147 -0.0064 0.0211 -1.97 -0.862 2.832 -0.703 -0.307 1.01 -0.657 -0.287 0.945 5 C 13 0.185 0.9379 0.2934 0.8842 -0.0285 -0.4663 0.429 -0.3457 0.8346 -0.0072 -0.0057 0.0129 -3.819 -3.054 6.874 -1.363 -1.09 2.453 -1.274 -1.019 2.293 6 H 1 -0.3895 0.1622 0.9067 0.6131 0.7803 0.1238 0.6873 -0.6041 0.4033 -0.0065 -0.0054 0.0119 -3.448 -2.892 6.34 -1.23 -1.032 2.262 -1.15 -0.965 2.115 7 H 1 0.7118 0.4778 0.5148 -0.6628 0.2145 0.7174 -0.2324 0.8519 -0.4694 -0.0061 -0.0049 0.0111 -3.264 -2.639 5.904 -1.165 -0.942 2.107 -1.089 -0.88 1.969 8 H 1 0.569 0.8091 -0.147 0.7695 -0.4608 0.4423 -0.2901 0.3648 0.8847 -0.016 -0.0071 0.0231 -2.149 -0.952 3.101 -0.767 -0.34 1.107 -0.717 -0.317 1.034 9 C 13 0.4997 -0.4553 0.7369 0.6814 0.7319 -0.0099 -0.5348 0.507 0.6759 -0.0066 -0.0053 0.012 -3.539 -2.852 6.39 -1.263 -1.017 2.28 -1.18 -0.951 2.132 10 H 1 0.1558 0.985 -0.0743 0.9614 -0.134 0.2403 -0.2267 0.1089 0.9679 -0.0073 -0.0057 0.013 -3.888 -3.063 6.951 -1.387 -1.093 2.48 -1.297 -1.022 2.319 11 H 1 0.527 0.6326 -0.5676 0.847 -0.3358 0.4121 -0.0701 0.6979 0.7127 -0.0068 -0.005 0.0117 -3.623 -2.643 6.267 -1.293 -0.943 2.236 -1.209 -0.882 2.09 12 H 1 -0.4062 0.5538 0.7269 0.5029 -0.5286 0.6838 0.7629 0.6433 -0.0638 -0.0036 -0.0022 0.0058 -0.614 -0.38 0.994 -0.219 -0.136 0.355 -0.205 -0.127 0.332 13 B 11 -0.5721 0.1771 0.8008 0.6636 -0.4738 0.5789 0.482 0.8626 0.1535 -0.0021 -0.0011 0.0032 -0.447 -0.239 0.685 -0.159 -0.085 0.245 -0.149 -0.08 0.229 14 P 31 -0.4021 0.6513 0.6435 0.7597 -0.1549 0.6316 0.5111 0.7428 -0.4325 -0.0012 -0.001 0.0022 -0.663 -0.529 1.193 -0.237 -0.189 0.426 -0.221 -0.177 0.398 15 H 1 -0.2291 0.0404 0.9726 0.9396 -0.2517 0.2318 0.2541 0.967 0.0197 -0.002 -0.0016 0.0037 0.147 0.118 -0.265 0.052 0.042 -0.095 0.049 0.039 -0.088 16 O 17 0.3303 -0.4681 0.8196 0.8108 -0.3038 -0.5003 0.4832 0.8298 0.2792 -0.004 -0.0035 0.0075 0.291 0.255 -0.546 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3.62168 3.62549 3.63412 3.63704 3.65018 3.66397 3.66834 3.67455 3.67685 3.68402 3.68671 3.69012 3.69512 3.70424 3.70614 3.71085 3.71732 3.72725 3.73247 3.73547 3.74159 3.75105 3.76187 3.76965 3.78313 3.79446 3.79812 3.80053 3.81070 3.82010 3.82996 3.84724 3.85622 3.86407 3.86669 3.86874 3.87206 3.87889 3.88514 3.89273 3.90015 3.90638 3.91473 3.91945 3.92376 3.93105 3.93589 3.93977 3.94284 3.94678 3.95622 3.95705 3.96071 3.97880 3.98174 3.99219 3.99668 4.00527 4.00815 4.02023 4.02123 4.03256 4.04665 4.05650 4.06446 4.07580 4.08054 4.09015 4.09598 4.10967 4.11977 4.12520 4.12739 4.13048 4.14063 4.14880 4.15235 4.15771 4.16801 4.17050 4.17835 4.18963 4.19424 4.20024 4.21450 4.22019 4.22624 4.23275 4.24521 4.25071 4.26022 4.26844 4.27508 4.27864 4.28457 4.29034 4.29210 4.29297 4.29908 4.30901 4.31300 4.31912 4.32464 4.32563 4.33042 4.33857 4.34252 4.34690 4.35525 4.36215 4.36769 4.37115 4.38372 4.38766 4.39673 4.41520 4.41820 4.44105 4.45856 4.47086 4.47150 4.48250 4.49197 4.49759 4.51055 4.56170 4.56714 4.57040 4.58080 4.58663 4.59688 4.61522 4.62441 4.63247 4.63626 4.63971 4.64629 4.66378 4.67088 4.68608 4.69302 4.70480 4.73250 4.74010 4.75396 4.76000 4.76680 4.78468 4.79699 4.80185 4.81469 4.83113 4.84665 4.85012 4.86175 4.86840 4.87520 4.88325 4.88751 4.89741 4.92483 4.92975 4.94920 4.95677 4.97197 4.98162 4.99114 5.00284 5.00691 5.01153 5.02680 5.03061 5.03573 5.04756 5.05637 5.06601 5.06790 5.08330 5.08912 5.09425 5.10255 5.11033 5.11318 5.11682 5.12013 5.12239 5.13031 5.15552 5.15701 5.16675 5.17426 5.19811 5.21856 5.22450 5.23513 5.24572 5.27073 5.28870 5.29811 5.30950 5.31677 5.32179 5.33243 5.33640 5.34667 5.34979 5.35702 5.36600 5.37653 5.37950 5.38481 5.39074 5.39666 5.40162 5.40634 5.41789 5.41963 5.42304 5.43355 5.45014 5.45133 5.47984 5.49894 5.50875 5.53302 5.54784 5.55286 5.55483 5.56313 5.57366 5.59420 5.60232 5.60908 5.61519 5.63200 5.64682 5.65946 5.66622 5.67076 5.67394 5.69433 5.70480 5.70785 5.71707 5.72671 5.73768 5.75446 5.77536 5.79550 5.79895 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-07-15T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1118.4116565 S2=0.75473 S2-1=0. S2A=0.750014 RMSD=7.516e-09 Dipole=0.9201007,0.8970256,1.8086152 Quadrupole=1.2580183,3.9056228,-5.1636411,1.9436353,-0.7389615,1.2198117 PG=C01[X(C12H24B1N1O3P1)] 0 -2.6524414974 -0.2334277647 0.1251895001 0 -2.6794171002 -1.3575195916 -0.6773644815 0 -2.9537248475 -2.2963686219 -0.1892828869 0 -2.9701156642 -1.2080230756 -1.719537679 0 -2.318674871 1.0359913117 -0.4761945963 0 -2.7583764741 1.0980035231 -1.4813262697 0 -2.733037979 1.858064467 0.1297619929 0 -1.2269284179 1.1876837881 -0.5666900336 0 -2.2331627434 -0.3928355511 1.4959623851 0 -2.5599302425 0.4742942885 2.0916630478 0 -2.6969478759 -1.2927245462 1.9264775029 0 -1.1346151187 -0.4934833605 1.5905219593 0 1.3997269656 -0.5448306404 -1.7284511412 0 1.7789049858 -0.0320621288 0.0697461995 0 2.1807383106 0.124382468 -2.3931421647 0 1.1437031005 1.3893681936 0.4558373944 0 1.2572834401 -0.9507497764 1.2782347371 0 3.3468384416 0.0634392538 0.4818351465 0 1.1968760681 1.9204673972 1.7726123287 0 1.8002880421 -2.2249303423 1.6170545311 0 4.3045068748 0.6782569062 -0.3668418231 0 0.9880881327 2.9941806059 1.6939198118 0 0.4371222366 1.4418646014 2.4069114016 0 2.1913376834 1.7719890736 2.2197296347 0 2.8970642549 -2.1733446888 1.6671348462 0 1.3999736833 -2.4801112649 2.6057829754 0 1.4960487918 -2.9845799423 0.8840167734 0 5.2539290638 0.6935165395 0.1823883639 0 4.4298230601 0.1115697746 -1.3006764478 0 4.0127575623 1.7114561086 -0.6120495868 0 1.6270933341 -2.1401156132 -1.7688912446 0 0.5397435836 -3.0158880336 -1.603995333 0 2.9013526254 -2.7174885118 -1.8880716749 0 0.7184043941 -4.398257872 -1.5503822659 0 -0.4653922609 -2.593768852 -1.4939610607 0 3.0916758834 -4.0986502392 -1.8311415971 0 3.7725587312 -2.0700829266 -2.0311285905 0 1.9977035503 -4.9459332101 -1.6575844781 0 -0.1468716579 -5.053973312 -1.4220364014 0 4.0972698929 -4.5166163831 -1.9260605495 0 2.1406810269 -6.0284234683 -1.6138338026 0 0.2401225704 -0.1962366335 -1.8711888435