Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 71 72 337 (5D, 7F) def2SVP 102 102 C1[X(C8H19BO7P)] C1[X(C8H19BO7P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 249.86616099999998 0 2 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.7651,1.1958,1.1749;.4373,2.171,.5226;1.3865,1.4624,2.1962;2.0421,.2824,.1367;1.5614,-.0601,-1.3512;3.4373,1.0262,-.1605;2.5962,-1.0992,.7626;4.2893,1.4581,.8882;4.6285,.6022,1.4915;5.1566,1.9375,.4185;3.7788,2.1853,1.5378;2.3444,-.8188,-2.2622;1.6704,-1.1544,-3.059;3.1444,-.196,-2.6868;2.7843,-1.6949,-1.764;1.7407,-2.0003,1.4635;2.3394,-2.8933,1.6816;1.3972,-1.5505,2.4068;.8709,-2.275,.8494;-1.5984,.1136,-.9233;-.7393,.2298,-1.5848;-2.3171,1.3503,-.5926;-1.83,-1.2384,-.4119;-2.2616,2.3313,-1.2965;-.9777,-2.1022,-.4442;-3.0554,-1.4442,.0675;-2.9986,1.296,.5514;-3.6439,2.4932,.9463;-4.1402,2.2731,1.8978;-2.9117,3.3031,1.0785;-4.3831,2.808,.1951;-3.3152,-2.7295,.6015;-4.3606,-2.7188,.9283;-3.1613,-3.5105,-.1576;-2.6551,-2.9381,1.4563;-.1321,.3931,1.3755; /usr/local/CompChem/Gaussian/g16/g16 Output=103_2COOMe_p_2.log chk=103_2COOMe_p_2.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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 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 (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 1 1 1 1 4 4 4 5 5 6 7 8 8 8 12 12 12 16 16 16 19 20 20 20 22 22 23 23 26 27 28 28 28 32 32 32 2 3 4 36 5 6 7 12 21 8 16 9 10 11 13 14 15 17 18 19 25 21 22 23 24 27 25 26 32 28 29 30 31 33 34 35 1.2181 1.2248 1.8823 1.2204 1.6007 1.6088 1.6147 1.4208 2.3306 1.4185 1.4266 1.1007 1.0967 1.1006 1.0963 1.0993 1.0996 1.0969 1.1001 1.0996 2.2628 1.0905 1.4681 1.4639 1.2087 1.3327 1.214 1.3319 1.4159 1.4162 1.0955 1.0998 1.0998 1.0954 1.0999 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 12 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 16 21 21 22 5 20 20 24 20 20 25 19 23 22 27 27 27 29 29 30 26 26 26 33 33 34 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 19 20 20 20 21 22 22 22 23 23 23 25 26 27 28 28 28 28 28 28 32 32 32 32 32 32 3 4 36 4 36 36 5 6 7 6 7 7 12 21 21 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 25 22 23 23 20 24 27 27 25 26 26 23 32 28 29 30 31 30 31 31 33 34 35 34 35 35 114.1269 106.0065 114.6247 102.785 112.2767 105.6784 114.3767 117.7685 115.7356 100.8153 106.2762 99.7682 123.0061 111.2883 123.1045 121.6677 121.6785 110.7078 106.9438 111.0351 109.3245 109.4673 109.3099 106.9016 110.2539 110.8221 109.8839 109.3522 109.5864 106.5344 110.5036 110.9579 109.4381 109.8439 109.5139 161.1591 115.6295 115.7822 128.4519 134.7164 122.0094 114.1652 123.8096 122.4688 114.4567 123.0649 127.7796 116.4118 115.9705 106.1873 110.6483 110.9627 110.1927 110.2539 108.5916 106.1844 111.016 110.8011 110.2662 110.0411 108.5279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 36 36 36 1 1 6 6 7 7 1 5 7 1 5 6 4 4 4 21 21 21 4 12 4 4 4 4 4 4 7 17 18 16 22 23 21 21 23 23 21 21 22 22 20 24 20 26 20 25 23 23 23 22 22 22 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 16 16 16 19 20 20 20 20 20 20 20 20 20 20 22 22 23 23 23 23 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 21 21 8 8 8 16 16 16 19 19 19 25 21 21 22 22 22 22 23 23 23 23 27 27 25 25 26 26 32 32 32 28 28 28 5 6 7 5 6 7 5 6 7 12 21 12 21 12 21 8 8 8 16 16 16 13 14 15 13 14 15 20 20 9 10 11 17 18 19 25 25 25 23 5 5 24 27 24 27 25 26 25 26 28 28 19 19 32 32 33 34 35 29 30 31 -53.4758 64.65 -177.5319 -173.5521 -55.4263 62.3918 68.5802 -173.2939 -55.4758 -175.8596 -13.671 56.7449 -141.0665 -46.8891 115.2995 58.5752 -176.2919 -67.4825 38.5767 -89.5972 166.0071 163.0208 -77.5716 43.9368 2.9125 122.3201 -116.1716 -32.253 129.915 61.5612 -179.4266 -60.2485 173.9822 -67.2255 54.4513 -53.8872 -171.4175 68.3671 -31.7529 114.0538 -62.0638 22.7112 -155.8926 -161.754 19.6422 16.8933 -162.0116 -158.6358 22.4593 176.5146 -2.0605 73.6315 -107.5579 -178.59 2.5124 -179.1505 -59.2906 61.3793 -179.49 -59.9195 60.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 354 A 337 A 570 354 1503.5250826697 36 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 120 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00132 0.00151 0.00191 0.00277 0.00366 0.00416 0.00648 0.00778 0.00993 0.01080 0.01369 0.01399 0.01643 0.01985 0.02625 0.03229 0.03364 0.03726 0.04304 0.05066 0.05761 0.05980 0.06245 0.06632 0.07232 0.07529 0.07862 0.08325 0.08880 0.09778 0.10160 0.10254 0.10388 0.10585 0.10682 0.10701 0.11131 0.12148 0.12355 0.13763 0.14247 0.14722 0.15493 0.15887 0.15931 0.15971 0.15996 0.16013 0.16062 0.16090 0.16159 0.16308 0.16484 0.16692 0.17138 0.17447 0.18006 0.20349 0.20667 0.21905 0.22856 0.23072 0.23584 0.24302 0.24758 0.25627 0.26555 0.27139 0.30141 0.32604 0.33081 0.33583 0.33604 0.33666 0.33687 0.33719 0.33755 0.33791 0.33839 0.33849 0.34057 0.34124 0.34188 0.34200 0.34278 0.35650 0.35996 0.38233 0.41469 0.42541 0.43222 0.43315 0.45185 0.46683 0.47991 0.49569 0.53109 0.58798 0.61350 0.96269 1.00816 -3.83114735e-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 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 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 2.30222 2.31601 3.55242 2.30225 3.02572 3.04203 3.05050 2.69305 6.30201 2.68062 2.69702 2.08014 2.07237 2.08027 2.07857 2.07200 2.07643 2.07250 2.07874 2.07781 4.40111 2.06125 2.77292 2.77545 2.29169 2.50667 2.29338 2.50250 2.68146 2.67490 2.06934 2.07868 2.07778 2.06923 2.07777 2.07787 1.98809 1.84383 2.00045 1.79160 1.96774 1.84807 1.99391 2.05426 2.02363 1.75479 1.85200 1.74859 2.15364 2.11848 1.55763 2.11708 2.13137 1.93206 1.86720 1.93818 1.90769 1.91049 1.90751 1.92860 1.85108 1.92333 1.92600 1.91238 1.92185 1.85820 1.93090 1.94806 1.91072 1.91363 1.90181 2.72359 2.01126 2.01822 2.24769 1.18135 2.12434 1.99254 2.16587 2.11541 2.00464 2.16309 1.99130 2.03302 2.03227 1.85125 1.91964 1.93869 1.92032 1.93035 1.90330 1.85085 1.93552 1.92265 1.92842 1.92117 1.90491 -1.04526 1.00697 3.07568 -3.13298 -1.08075 0.98796 1.08349 3.13572 -1.07875 3.11410 -1.20458 0.89684 2.86135 -0.91735 1.04716 1.03714 -3.06945 -1.17267 0.52840 -1.70584 2.75862 0.93808 3.02556 -1.17795 -1.29517 0.79231 2.87198 1.29231 -2.72983 1.08154 -3.12464 -1.04441 3.13092 -1.07763 1.04324 -1.84455 2.38401 0.29308 1.43824 1.10389 -1.93049 0.15758 -2.95373 -3.10809 0.06379 0.40244 -2.72871 -2.61466 0.53737 2.97984 -0.13064 1.07236 -2.08065 -3.05407 0.09828 -3.11965 -1.02560 1.08516 -3.13658 -1.06059 1.04823 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00003 -0.00000 0.00044 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00053 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00007 -0.00002 0.00003 0.00002 0.00000 0.00004 -0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00002 -0.00004 0.00003 -0.00013 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00042 0.00002 0.00004 -0.00006 -0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00003 -0.00000 0.00026 -0.00000 -0.00000 0.00000 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0.00026 -0.00029 -0.00024 0.00044 0.00045 0.00044 0.00019 0.00018 0.00016 0.00034 0.00032 0.00036 -0.00055 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00035 0.00035 0.00035 0.00035 -0.00006 -0.00007 0.00014 0.00014 -0.00011 -0.00011 0.00035 0.00036 0.00035 0.00047 0.00048 0.00047 2.30223 2.31601 3.55240 2.30225 3.02570 3.04203 3.05053 2.69305 6.30247 2.68060 2.69700 2.08014 2.07237 2.08028 2.07856 2.07199 2.07643 2.07250 2.07875 2.07781 4.40066 2.06125 2.77292 2.77546 2.29169 2.50667 2.29337 2.50250 2.68146 2.67489 2.06934 2.07868 2.07779 2.06923 2.07777 2.07787 1.98802 1.84372 2.00046 1.79170 1.96778 1.84811 1.99386 2.05425 2.02373 1.75480 1.85195 1.74859 2.15369 2.11851 1.55759 2.11712 2.13136 1.93205 1.86721 1.93820 1.90770 1.91048 1.90748 1.92860 1.85108 1.92332 1.92601 1.91236 1.92186 1.85821 1.93093 1.94804 1.91069 1.91366 1.90179 2.72387 2.01124 2.01829 2.24763 1.18126 2.12434 1.99253 2.16588 2.11545 2.00462 2.16307 1.99152 2.03301 2.03227 1.85124 1.91964 1.93869 1.92033 1.93035 1.90330 1.85085 1.93552 1.92266 1.92843 1.92117 1.90489 -1.04539 1.00680 3.07557 -3.13303 -1.08084 0.98794 1.08333 3.13552 -1.07888 3.11410 -1.20456 0.89688 2.86141 -0.91730 1.04723 1.03765 -3.06900 -1.17227 0.52806 -1.70615 2.75832 0.93835 3.02585 -1.17765 -1.29494 0.79256 2.87224 1.29202 -2.73008 1.08198 -3.12418 -1.04397 3.13111 -1.07745 1.04340 -1.84421 2.38433 0.29343 1.43770 1.10387 -1.93051 0.15754 -2.95377 -3.10812 0.06375 0.40279 -2.72837 -2.61431 0.53772 2.97978 -0.13071 1.07250 -2.08051 -3.05418 0.09817 -3.11930 -1.02524 1.08551 -3.13611 -1.06011 1.04870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001736 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.808213e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 4 4 4 5 5 6 7 8 8 8 12 12 12 16 16 16 19 20 20 20 22 22 23 23 26 27 28 28 28 32 32 32 2 3 4 36 5 6 7 12 21 8 16 9 10 11 13 14 15 17 18 19 25 21 22 23 24 27 25 26 32 28 29 30 31 33 34 35 1.2183 1.2256 1.8799 1.2183 1.6011 1.6098 1.6143 1.4251 3.3349 1.4185 1.4272 1.1008 1.0966 1.1008 1.0999 1.0965 1.0988 1.0967 1.1 1.0995 2.329 1.0908 1.4674 1.4687 1.2127 1.3265 1.2136 1.3243 1.419 1.4155 1.095 1.1 1.0995 1.095 1.0995 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 12 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 16 21 21 22 5 20 20 24 20 20 25 19 23 22 27 27 27 29 29 30 26 26 26 33 33 34 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 19 20 20 20 21 22 22 22 23 23 23 25 26 27 28 28 28 28 28 28 32 32 32 32 32 32 3 4 36 4 36 36 5 6 7 6 7 7 12 21 21 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 25 22 23 23 20 24 27 27 25 26 26 23 32 28 29 30 31 30 31 31 33 34 35 34 35 35 113.9093 105.6434 114.6175 102.6513 112.7431 105.8864 114.2425 117.7005 115.9457 100.5422 106.1117 100.1866 123.3947 121.3798 89.2458 121.2998 122.1184 110.6989 106.9824 111.0495 109.3024 109.4632 109.2921 110.5004 106.0588 110.1986 110.3515 109.5714 110.1136 106.4668 110.6325 111.6157 109.476 109.643 108.9659 156.0503 115.2365 115.6355 128.7829 67.6862 121.7158 114.1641 124.0955 121.2041 114.8573 123.9357 114.0929 116.4836 116.4403 106.0689 109.9872 111.0786 110.0261 110.6009 109.0513 106.0457 110.8972 110.1599 110.4904 110.075 109.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2 2 2 3 3 3 36 36 36 1 1 6 6 7 7 1 5 7 1 5 6 4 4 4 21 21 21 4 12 4 4 4 4 4 4 7 17 18 16 22 23 21 21 23 23 21 21 22 22 20 24 20 26 20 25 23 23 23 22 22 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 16 16 16 19 20 20 20 20 20 20 20 20 20 20 22 22 23 23 23 23 26 26 26 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 21 21 8 8 8 16 16 16 19 19 19 25 21 21 22 22 22 22 23 23 23 23 27 27 25 25 26 26 32 32 32 28 28 5 6 7 5 6 7 5 6 7 12 21 12 21 12 21 8 8 8 16 16 16 13 14 15 13 14 15 20 20 9 10 11 17 18 19 25 25 25 23 5 5 24 27 24 27 25 26 25 26 28 28 19 19 32 32 33 34 35 29 30 -59.8889 57.6952 176.2234 -179.5065 -61.9224 56.6059 62.0796 179.6637 -61.808 178.4246 -69.0174 51.3854 163.9434 -52.5603 59.9977 59.4238 -175.8665 -67.1893 30.2751 -97.7376 158.0573 53.7482 173.3518 -67.4916 -74.2077 45.3959 164.5526 74.0438 -156.408 61.9679 -179.0284 -59.8402 179.3884 -61.7435 59.7731 -105.6849 136.5937 16.792 82.4053 63.2484 -110.6088 9.0284 -169.2362 -178.0807 3.6547 23.0581 -156.3437 -149.809 30.7891 170.7322 -7.4851 61.4415 -119.2127 -174.9854 5.6313 -178.7427 -58.7627 62.1751 -179.7129 -60.7671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0240350782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.7651,1.1958,1.1749;.4373,2.171,.5227;1.3865,1.4624,2.1962;2.0421,.2824,.1367;1.5614,-.0601,-1.3512;3.4373,1.0262,-.1605;2.5961,-1.0992,.7626;4.2893,1.4581,.8882;4.6286,.6022,1.4915;5.1566,1.9375,.4186;3.7788,2.1853,1.5378;2.3444,-.8188,-2.2622;1.6704,-1.1545,-3.059;3.1444,-.196,-2.6868;2.7843,-1.6949,-1.764;1.7407,-2.0003,1.4635;2.3394,-2.8933,1.6816;1.3972,-1.5505,2.4068;.8708,-2.2749,.8493;-1.5984,.1136,-.9233;-.7393,.2298,-1.5848;-2.3171,1.3503,-.5926;-1.83,-1.2384,-.4119;-2.2616,2.3313,-1.2965;-.9777,-2.1022,-.4442;-3.0554,-1.4442,.0675;-2.9986,1.296,.5514;-3.6439,2.4932,.9463;-4.1402,2.2731,1.8978;-2.9117,3.3031,1.0785;-4.3831,2.808,.1951;-3.3151,-2.7295,.6015;-4.3606,-2.7188,.9283;-3.1613,-3.5105,-.1576;-2.6551,-2.9381,1.4563;-.1321,.3931,1.3755; 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3.664861 3.183210 4.680982 4.416877 5.014670 5.110215 3.471468 1.090767 0.000000 4.213890 4.132144 5.418725 4.000614 2.792159 5.131164 4.879755 6.453831 6.897902 7.113259 6.639869 3.456859 4.106677 2.975566 4.261799 5.179538 6.050977 5.644806 4.468938 1.467366 2.169734 0.000000 3.887062 4.398052 4.818680 4.185509 3.789323 5.752829 4.462801 6.787018 6.908892 7.717928 6.826422 4.724387 4.860682 4.652261 5.714886 3.994873 4.828286 4.227079 3.033898 1.468707 2.175565 2.647657 0.000000 5.102432 4.937783 6.293183 4.549263 3.074018 5.413292 5.402521 6.809775 7.292763 7.323366 7.132732 3.257915 3.994214 2.460201 3.948418 5.884858 6.658222 6.487237 5.226380 2.344099 2.575245 1.212708 3.726334 0.000000 4.156513 4.938550 4.857505 4.333094 4.203085 5.925964 4.174086 6.825384 6.753026 7.812790 6.907098 5.036931 4.912378 5.113978 6.056080 3.363573 4.039232 3.598418 2.328967 2.340268 2.601497 3.679432 1.213607 4.657845 0.000000 3.953378 4.229048 4.882449 4.758005 4.489493 6.282849 5.313157 7.248376 7.488863 8.181422 7.101476 5.602478 5.907816 5.518855 6.494772 4.886807 5.813353 4.871279 4.054435 2.354984 3.288162 3.010116 1.324266 4.188131 2.240743 0.000000 3.620670 3.259036 4.838486 3.925865 3.080430 5.015746 5.097053 6.223887 6.793035 6.898611 6.200798 4.094512 4.856496 3.845893 4.722491 5.426077 6.423739 5.655677 4.843045 2.346537 3.303338 1.326475 2.932006 2.243591 4.050321 2.763528 0.000000 4.143391 3.401150 5.307274 4.387121 3.520998 5.078298 5.791011 6.262222 7.015699 6.755108 6.208574 4.391300 5.349099 4.126519 4.720091 6.379942 7.381372 6.592743 5.954596 3.645337 4.476904 2.331362 4.340427 2.653751 5.431167 4.092857 1.415498 0.000000 4.038951 3.098809 5.102773 4.691737 4.164524 5.341220 6.177365 6.357723 7.164216 6.864993 6.115604 5.201229 6.137951 5.083806 5.462441 6.719422 7.773225 6.757840 6.369444 4.355924 5.295525 3.217150 4.751394 3.716942 5.823908 4.243061 2.015152 1.095046 0.000000 3.980854 3.240702 5.090640 3.854445 2.931748 4.271058 5.310468 5.488685 6.292447 5.873453 5.545511 3.662237 4.697318 3.505136 3.803144 6.116981 7.069369 6.407905 5.831727 3.944692 4.622129 2.637154 4.764698 2.700506 5.732175 4.754694 2.068342 1.099992 1.798359 0.000000 5.228249 4.497859 6.402043 5.365751 4.311659 6.005620 6.708097 7.235998 7.997497 7.660611 7.237778 4.951015 5.927588 4.465283 5.265197 7.286098 8.252132 7.568966 6.778963 4.055853 4.788047 2.648474 4.913098 2.616454 6.062752 4.651346 2.081358 1.099515 1.804257 1.791224 0.000000 4.224537 4.629963 4.868366 5.371371 5.473446 6.907678 5.776208 7.661686 7.812369 8.666037 7.368918 6.675185 6.883746 6.737331 7.539671 5.106632 5.991903 4.813652 4.382814 3.659073 4.489240 4.392009 2.333042 5.586088 2.649996 1.418968 3.991754 5.213207 5.136618 5.868929 5.849764 0.000000 4.697699 4.869330 5.330461 6.044719 6.135402 7.501329 6.636203 8.229108 8.479185 9.199818 7.831911 7.390487 7.713920 7.410488 8.192811 6.068063 6.995154 5.703669 5.404258 4.371116 5.292162 4.845547 3.217537 6.023367 3.712626 2.017773 4.217062 5.266154 5.007466 6.048441 5.834586 1.094992 0.000000 5.098282 5.630388 5.663835 6.083317 6.152994 7.665528 6.246986 8.411302 8.450978 9.441873 8.177513 7.245514 7.324203 7.270098 8.183145 5.379624 6.125537 5.127305 4.569129 4.038035 4.676836 5.012962 2.639211 6.155535 2.604356 2.082160 4.835648 6.132688 6.146697 6.782957 6.696330 1.099509 1.803002 0.000000 3.504163 4.076663 3.955285 4.787816 5.196053 6.288642 5.123513 6.891732 6.986054 7.929220 6.539004 6.464617 6.618721 6.705269 7.265741 4.417696 5.321163 3.951665 3.875168 3.989144 4.790371 4.704797 2.651979 5.909475 2.706860 2.073151 4.238301 5.389442 5.248248 5.889914 6.183581 1.099561 1.798498 1.791894 0.000000 1.218298 2.050611 2.034891 2.504382 3.184924 3.939027 3.224450 4.606063 4.833693 5.610901 4.333734 4.553199 4.818063 5.027683 5.178320 3.110987 4.198299 2.798654 2.918331 3.488508 4.262112 3.789726 2.836878 4.847986 3.076609 2.866308 3.285860 4.176439 4.141636 4.273361 5.186398 3.062160 3.660237 3.892896 2.368196 0.000000 C8H19BO7P(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 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.8158,.8571,-1.7545;.6524,-.0952,-2.4964;1.6022,1.6929,-2.1848;1.7175,.1793,-.2507;.921,-.9686,.5313;3.1297,-.5546,-.4928;2.1474,1.2651,.8638;4.2198,.1251,-1.0943;4.5304,.9834,-.4791;5.0471,-.5918,-1.1604;3.9591,.4737,-2.1054;1.4372,-1.64,1.6775;1.7403,-.9133,2.4456;.623,-2.2722,2.051;2.2995,-2.2607,1.3973;1.3946,2.4556,1.0934;1.9033,2.9941,1.9022;1.3762,3.083,.19;.361,2.2299,1.3927;-2.0278,-.288,1.156;-1.8661,-.2965,2.2347;-1.8049,-1.5711,.4799;-2.299,1.0286,.5645;-1.6235,-2.5963,1.1017;-1.9444,2.0504,1.115;-2.9577,.9979,-.584;-1.7854,-1.4911,-.844;-1.3746,-2.6534,-1.5397;-1.4162,-2.4,-2.6042;-.3454,-2.9177,-1.2553;-2.0375,-3.5021,-1.3178;-3.1421,2.2419,-1.2411;-3.7179,2.0235,-2.1466;-3.6882,2.9477,-.5987;-2.1685,2.6772,-1.5087;-.2133,1.3529,-1.3308; 0.5234217 0.3126593 0.2558881 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= 354 354 354 354 354 MxSgAt= 36 MxSgA2= 36. 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= 353 352 352 353 353 MxSgAt= 36 MxSgA2= 36. 1 0.7596 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 B H H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 0.00639 0.00035 0.00130 -0.00132 -0.00006 0.00018 -0.00013 0.00005 -0.00000 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00093 0.00004 -0.00001 -0.00002 0.16287 -0.01228 -0.05342 -0.05134 0.04618 0.04587 0.00323 -0.00090 -0.00038 0.00005 0.00089 0.00063 -0.00077 0.00002 0.00092 0.00089 0.00297 9.16831 1.57554 5.80739 -2.38974 0.03630 -0.10623 0.07850 0.05580 -0.00119 0.00036 0.00876 0.05882 0.06156 0.04548 0.03945 1.04676 0.15717 -0.05313 -0.07796 183.09610 -54.87970 -60.05058 -57.71317 -27.99406 -27.80627 -1.95944 0.54590 -0.42703 0.22998 3.98265 2.82537 -0.86623 0.10793 4.12060 3.99860 13.29185 3.27148 0.56219 2.07222 -0.85272 0.01295 -0.03791 0.02801 0.01991 -0.00043 0.00013 0.00313 0.02099 0.02197 0.01623 0.01408 0.37351 0.05608 -0.01896 -0.02782 65.33324 -19.58244 -21.42754 -20.59349 -9.98898 -9.92197 -0.69918 0.19479 -0.15237 0.08206 1.42111 1.00816 -0.30909 0.03851 1.47033 1.42680 4.74286 3.05822 0.52554 1.93714 -0.79713 0.01211 -0.03544 0.02618 0.01861 -0.00040 0.00012 0.00292 0.01962 0.02053 0.01517 0.01316 0.34916 0.05242 -0.01772 -0.02600 61.07429 -18.30590 -20.03072 -19.25104 -9.33781 -9.27517 -0.65360 0.18209 -0.14244 0.07671 1.32847 0.94244 -0.28894 0.03600 1.37448 1.33379 4.43368 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 0.005741 0.000152 0.000317 0.004980 0.008216 0.001913 0.002117 0.000934 0.000808 0.000679 0.000814 0.002494 0.001531 0.001509 0.001845 0.001705 0.000569 0.000152 0.002199 0.071789 0.033730 -0.029072 0.003165 0.019163 -0.131530 -0.028250 0.044678 0.002290 0.000053 -0.001807 0.001230 -0.000891 0.000664 -0.000331 -0.001011 -0.000533 -0.002570 0.001786 -0.001390 -0.002260 -0.004191 -0.001013 -0.001166 -0.000492 -0.000459 -0.000311 -0.000406 -0.001418 -0.001348 -0.000932 -0.000797 -0.001231 -0.000180 -0.000820 -0.001048 -0.455437 -0.056054 0.032581 0.037957 -0.044738 -0.038595 -0.045674 -0.038254 -0.001781 -0.000666 0.001477 -0.000190 -0.000552 0.000082 0.002765 0.000614 -0.005329 -0.003171 -0.001939 0.001073 -0.002720 -0.004025 -0.000900 -0.000951 -0.000442 -0.000348 -0.000368 -0.000408 -0.001075 -0.000183 -0.000578 -0.001048 -0.000474 -0.000389 0.000669 -0.001151 0.383648 0.022323 -0.003509 -0.041123 0.025575 0.170125 0.073925 -0.006424 -0.000509 0.000613 0.000329 -0.001040 0.001444 -0.000745 -0.002434 0.000397 0.005862 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 -0.006751 -0.004547 -0.001117 -0.001225 0.000528 -0.000750 0.000615 -0.000317 -0.000097 -0.000294 -0.000530 0.000793 0.001032 0.000093 0.001001 0.001285 0.000996 0.000805 0.002813 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0.7204 0.3211 0.6147 -0.3025 -0.6522 0.6951 -0.6241 0.6867 0.3727 -0.0045 -0.0025 0.007 -2.42 -1.324 3.745 -0.864 -0.473 1.336 -0.807 -0.442 1.249 2 H 1 0.4743 0.8795 0.0388 0.6224 -0.3661 0.6918 -0.6226 0.304 0.721 -0.0019 -0.0016 0.0035 -1.037 -0.847 1.883 -0.37 -0.302 0.672 -0.346 -0.282 0.628 3 H 1 0.2531 0.4528 0.855 0.0295 0.8797 -0.4746 0.967 -0.1453 -0.2093 -0.0034 -0.0022 0.0056 -0.732 -0.47 1.202 -0.261 -0.168 0.429 -0.244 -0.157 0.401 4 P 31 -0.1532 0.4503 0.8796 0.0319 0.8919 -0.451 0.9877 0.0411 0.151 -0.0044 -0.0042 0.0085 0.315 0.302 -0.617 0.112 0.108 -0.22 0.105 0.101 -0.206 5 O 17 0.222 0.9267 0.3033 -0.0765 -0.2935 0.9529 0.972 -0.2347 0.0057 -0.0012 -9.0E-4 0.0021 0.089 0.063 -0.152 0.032 0.022 -0.054 0.03 0.021 -0.051 6 O 17 0.2597 0.3434 0.9026 -0.2691 0.9234 -0.2739 0.9275 0.1718 -0.3322 -0.0014 -0.0013 0.0027 0.102 0.092 -0.194 0.036 0.033 -0.069 0.034 0.031 -0.065 7 O 17 0.037 0.8017 -0.5965 0.3076 0.5588 0.7702 0.9508 -0.212 -0.2259 -6.0E-4 -5.0E-4 0.0011 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-0.000000000003 -1208.03451012682 -0.000000000011 -1208.03451013 10 0.7599 1.199252859361e+03 -5.955784102203e+03 1.989808403075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572604388 LenY= 1572478631 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. 0.7599 (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 B H H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 -0.00009 -0.00001 0.00002 -0.00037 0.01252 0.00063 -0.00006 0.00004 -0.00000 -0.00000 -0.00000 0.00006 0.00003 0.00006 0.00006 0.00003 0.00000 -0.00000 0.00002 0.16586 -0.01226 -0.05362 -0.05237 0.04502 0.04827 0.00317 -0.00176 -0.00180 0.00004 0.00120 0.00074 0.00017 0.00002 0.00070 0.00080 0.00001 -0.12302 -0.03060 0.07390 -0.67087 -7.59216 -0.38097 0.03904 0.04039 -0.00430 -0.00378 -0.00438 0.06433 0.13631 0.26281 0.28310 0.03660 0.01487 -0.00231 0.09179 186.46090 -54.78058 -60.28320 -58.87379 -27.28948 -29.26033 -1.92466 1.06923 -2.02844 0.18030 5.37427 3.31323 0.18954 0.07779 3.13818 3.57660 0.05885 -0.04390 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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)|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) 0 2-A -1208.0345101 0.759878 0. 0.750077 7.698E-9 5.759E-6 7.573055,-0.8824164,-6.6906385,2.1464943,-2.2947045,0.1477418 C01 [X(C8H19B1O7P1)] 0.8410526 -0.0080343 0.0605399 0.000004089 -0.000007059 -0.000000364 0.000000729 0.000004039 -0.000002472 -0.000004632 0.000003740 0.000003121 -0.000004383 -0.000004388 0.000023473 -0.000001157 -0.000010338 -0.000010715 -0.000001866 0.000009199 0.000003627 -0.000000748 -0.000004012 -0.000020710 0.000000998 -0.000006115 -0.000008236 0.000000387 -0.000000766 -0.000000271 0.000000263 -0.000000160 0.000001308 0.000000906 -0.000000075 0.000001593 -0.000001806 0.000002597 -0.000005436 0.000004109 0.000002403 0.000001964 -0.000000306 0.000000768 0.000002898 0.000003124 -0.000001972 -0.000000587 0.000011816 -0.000004249 -0.000009043 0.000003170 0.000000382 0.000003495 -0.000003185 -0.000005547 -0.000000103 -0.000009147 0.000017272 0.000017159 0.000010177 -0.000004374 0.000000039 -0.000007856 0.000002744 0.000001225 0.000006132 0.000000162 0.000006524 -0.000011759 0.000008747 -0.000002809 -0.000002300 0.000001329 -0.000001915 0.000003097 -0.000009890 -0.000000525 0.000009138 0.000001775 0.000001723 -0.000005569 0.000003010 -0.000000144 0.000004498 -0.000002057 0.000001818 0.000002294 -0.000001672 0.000001035 0.000001109 -0.000001021 -0.000002262 -0.000001303 0.000001975 0.000000893 -0.000004200 -0.000001765 -0.000002555 -0.000000263 0.000000015 -0.000000469 0.000001938 0.000000004 0.000000313 -0.000001191 0.000001139 0.000000855 -0.000006303 0.000004159 -0.000004446 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.4101,.2392,2.0136;-.0633,1.3553,2.1337;1.178,-.0743,2.9159;1.5463,.3286,.5186;.8104,.7392,-.8428;2.7374,1.4111,.5477;2.3853,-1.0103,.1881;3.7326,1.3849,1.5581;4.3029,.4442,1.5182;4.4081,2.2268,1.3643;3.2849,1.5003,2.5572;1.4902,.8966,-2.0853;2.072,-.0061,-2.3232;.7107,1.0576,-2.8393;2.1607,1.7662,-2.0434;1.8885,-2.3124,.4955;2.6506,-3.0241,.1559;1.7392,-2.4244,1.5796;.9381,-2.5151,-.0189;-1.7688,-.8548,-1.4395;-1.3512,-1.3148,-2.3361;-1.9025,.6056,-1.4899;-1.9865,-1.7599,-.3035;-1.7222,1.2273,-2.5154;-1.3666,-2.798,-.1989;-2.9033,-1.3559,.5624;-2.196,1.1645,-.3233;-2.1372,2.5778,-.2689;-2.4013,2.8529,.7576;-1.118,2.9208,-.5005;-2.8393,3.0305,-.9837;-3.0642,-2.1473,1.7292;-3.8687,-1.6778,2.3048;-3.3307,-3.1815,1.4679;-2.1338,-2.1517,2.3152;-.403,-.6327,1.7629; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 102 C1[X(C8H19BO7P)] 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 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.4101,.2392,2.0136;-.0633,1.3553,2.1337;1.178,-.0743,2.9159;1.5463,.3286,.5186;.8104,.7392,-.8428;2.7374,1.4111,.5477;2.3853,-1.0103,.1881;3.7326,1.3849,1.5581;4.3029,.4442,1.5182;4.4081,2.2268,1.3643;3.2849,1.5003,2.5572;1.4902,.8966,-2.0853;2.072,-.0061,-2.3232;.7107,1.0576,-2.8393;2.1607,1.7662,-2.0434;1.8885,-2.3124,.4955;2.6506,-3.0241,.1559;1.7392,-2.4244,1.5796;.9381,-2.5151,-.0189;-1.7688,-.8548,-1.4395;-1.3512,-1.3148,-2.3361;-1.9025,.6056,-1.4899;-1.9865,-1.7599,-.3035;-1.7222,1.2273,-2.5154;-1.3666,-2.798,-.1989;-2.9033,-1.3559,.5624;-2.196,1.1645,-.3233;-2.1372,2.5778,-.2689;-2.4013,2.8529,.7576;-1.118,2.9208,-.5005;-2.8393,3.0305,-.9837;-3.0642,-2.1473,1.7292;-3.8687,-1.6778,2.3048;-3.3307,-3.1815,1.4679;-2.1338,-2.1517,2.3152;-.403,-.6327,1.7629; 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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 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: "103_2COOMe_p_2.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 1 1 1 1 4 4 4 5 5 6 7 8 8 8 12 12 12 16 16 16 19 20 20 20 22 22 23 23 26 27 28 28 28 32 32 32 2 3 4 36 5 6 7 12 21 8 16 9 10 11 13 14 15 17 18 19 25 21 22 23 24 27 25 26 32 28 29 30 31 33 34 35 1.2183 1.2256 1.8799 1.2183 1.6011 1.6098 1.6143 1.4251 3.3349 1.4185 1.4272 1.1008 1.0966 1.1008 1.0999 1.0965 1.0988 1.0967 1.1 1.0995 2.329 1.0908 1.4674 1.4687 1.2127 1.3265 1.2136 1.3243 1.419 1.4155 1.095 1.1 1.0995 1.095 1.0995 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 12 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 16 21 21 22 5 20 20 24 20 20 25 19 23 22 27 27 27 29 29 30 26 26 26 33 33 34 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 19 20 20 20 21 22 22 22 23 23 23 25 26 27 28 28 28 28 28 28 32 32 32 32 32 32 3 4 36 4 36 36 5 6 7 6 7 7 12 21 21 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 25 22 23 23 20 24 27 27 25 26 26 23 32 28 29 30 31 30 31 31 33 34 35 34 35 35 113.9093 105.6434 114.6175 102.6513 112.7431 105.8864 114.2425 117.7005 115.9457 100.5422 106.1117 100.1866 123.3947 121.3798 89.2458 121.2998 122.1184 110.6989 106.9824 111.0495 109.3024 109.4632 109.2921 110.5004 106.0588 110.1986 110.3515 109.5714 110.1136 106.4668 110.6325 111.6157 109.476 109.643 108.9659 156.0503 115.2365 115.6355 128.7829 67.6862 121.7158 114.1641 124.0955 121.2041 114.8573 123.9357 114.0929 116.4836 116.4403 106.0689 109.9872 111.0786 110.0261 110.6009 109.0513 106.0457 110.8972 110.1599 110.4904 110.075 109.1434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 36 36 36 1 1 6 6 7 7 1 5 7 1 5 6 4 4 4 21 21 21 4 12 4 4 4 4 4 4 7 17 18 16 22 23 21 21 23 23 21 21 22 22 20 24 20 26 20 25 23 23 23 22 22 22 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 16 16 16 19 20 20 20 20 20 20 20 20 20 20 22 22 23 23 23 23 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 12 12 12 12 12 12 21 21 8 8 8 16 16 16 19 19 19 25 21 21 22 22 22 22 23 23 23 23 27 27 25 25 26 26 32 32 32 28 28 28 5 6 7 5 6 7 5 6 7 12 21 12 21 12 21 8 8 8 16 16 16 13 14 15 13 14 15 20 20 9 10 11 17 18 19 25 25 25 23 5 5 24 27 24 27 25 26 25 26 28 28 19 19 32 32 33 34 35 29 30 31 -59.8889 57.6952 176.2234 -179.5065 -61.9224 56.6059 62.0796 179.6637 -61.808 178.4246 -69.0174 51.3854 163.9434 -52.5603 59.9977 59.4238 -175.8665 -67.1893 30.2751 -97.7376 158.0573 53.7482 173.3518 -67.4916 -74.2077 45.3959 164.5526 74.0438 -156.408 61.9679 -179.0284 -59.8402 179.3884 -61.7435 59.7731 -105.6849 136.5937 16.792 82.4053 63.2484 -110.6088 9.0284 -169.2362 -178.0807 3.6547 23.0581 -156.3437 -149.809 30.7891 170.7322 -7.4851 61.4415 -119.2127 -174.9854 5.6313 -178.7427 -58.7627 62.1751 -179.7129 -60.7671 60.0589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00106 0.00128 0.00137 0.00144 0.00149 0.00246 0.00264 0.00272 0.00325 0.00343 0.00386 0.00570 0.01024 0.01156 0.01509 0.01821 0.01992 0.02405 0.02714 0.03029 0.03913 0.04104 0.04471 0.05053 0.05987 0.06228 0.06429 0.06658 0.07338 0.07613 0.08179 0.08193 0.08368 0.08391 0.08556 0.08652 0.09190 0.09219 0.09810 0.10363 0.11003 0.12354 0.12647 0.13250 0.13416 0.13473 0.13701 0.14370 0.14725 0.14975 0.16688 0.16862 0.17621 0.18403 0.18921 0.18982 0.19067 0.19140 0.19184 0.19195 0.19317 0.19437 0.21195 0.22113 0.22774 0.23766 0.24103 0.24767 0.25011 0.25628 0.27521 0.32749 0.32939 0.33983 0.34163 0.34308 0.34469 0.34571 0.34598 0.34654 0.34716 0.34894 0.35053 0.35233 0.35404 0.35480 0.35786 0.35828 0.36319 0.36699 0.37531 0.39442 0.39839 0.40420 0.40932 0.42579 0.43631 0.51352 0.52266 0.86842 0.88896 Angle between quadratic step and forces= 66.26 degrees. 1 2 3 0.00181159 0.00000742 0.00000000 0.00000339 0.00000058 0.00000058 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 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 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 2.30222 2.31601 3.55242 2.30225 3.02572 3.04203 3.05050 2.69305 6.30201 2.68062 2.69702 2.08014 2.07237 2.08027 2.07857 2.07200 2.07643 2.07250 2.07874 2.07781 4.40111 2.06125 2.77292 2.77545 2.29169 2.50667 2.29338 2.50250 2.68146 2.67490 2.06934 2.07868 2.07778 2.06923 2.07777 2.07787 1.98809 1.84383 2.00045 1.79160 1.96774 1.84807 1.99391 2.05426 2.02363 1.75479 1.85200 1.74859 2.15364 2.11848 1.55763 2.11708 2.13137 1.93206 1.86720 1.93818 1.90769 1.91049 1.90751 1.92860 1.85108 1.92333 1.92600 1.91238 1.92185 1.85820 1.93090 1.94806 1.91072 1.91363 1.90181 2.72359 2.01126 2.01822 2.24769 1.18135 2.12434 1.99254 2.16587 2.11541 2.00464 2.16309 1.99130 2.03302 2.03227 1.85125 1.91964 1.93869 1.92032 1.93035 1.90330 1.85085 1.93552 1.92265 1.92842 1.92117 1.90491 -1.04526 1.00697 3.07568 -3.13298 -1.08075 0.98796 1.08349 3.13572 -1.07875 3.11410 -1.20458 0.89684 2.86135 -0.91735 1.04716 1.03714 -3.06945 -1.17267 0.52840 -1.70584 2.75862 0.93808 3.02556 -1.17795 -1.29517 0.79231 2.87198 1.29231 -2.72983 1.08154 -3.12464 -1.04441 3.13092 -1.07763 1.04324 -1.84455 2.38401 0.29308 1.43824 1.10389 -1.93049 0.15758 -2.95373 -3.10809 0.06379 0.40244 -2.72871 -2.61466 0.53737 2.97984 -0.13064 1.07236 -2.08065 -3.05407 0.09828 -3.11965 -1.02560 1.08516 -3.13658 -1.06059 1.04823 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00001 0.00000 0.00004 0.00002 -0.00000 0.00111 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00218 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00007 -0.00025 -0.00004 0.00022 0.00015 -0.00000 -0.00009 -0.00002 0.00016 -0.00004 -0.00013 0.00010 0.00001 0.00015 0.00029 -0.00002 -0.00013 -0.00002 0.00002 0.00002 0.00003 -0.00000 -0.00006 -0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00008 0.00001 -0.00003 0.00006 0.00002 0.00742 0.00004 0.00005 -0.00008 -0.00029 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00011 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00004 -0.00002 -0.00000 -0.00007 -0.00021 0.00005 0.00001 -0.00013 0.00013 -0.00025 -0.00040 -0.00013 -0.00035 0.00024 -0.00025 0.00034 -0.00032 0.00028 0.00187 0.00171 0.00159 -0.00194 -0.00183 -0.00179 -0.00003 -0.00000 0.00000 -0.00047 -0.00044 -0.00044 -0.00056 -0.00025 0.00077 0.00081 0.00077 -0.00329 -0.00336 -0.00337 0.00115 0.00109 0.00107 -0.00172 -0.00011 -0.00015 -0.00013 -0.00012 -0.00007 -0.00007 0.00065 0.00063 0.00059 0.00057 -0.00036 -0.00036 0.00314 0.00316 -0.00009 -0.00011 0.00121 0.00127 0.00125 0.00138 0.00139 0.00141 0.00003 -0.00002 -0.00000 0.00001 0.00000 0.00004 0.00002 -0.00000 0.00111 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00218 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00007 -0.00025 -0.00004 0.00022 0.00015 -0.00000 -0.00009 -0.00002 0.00016 -0.00004 -0.00013 0.00010 0.00001 0.00015 0.00029 -0.00002 -0.00013 -0.00002 0.00002 0.00002 0.00003 -0.00000 -0.00006 -0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00008 0.00001 -0.00003 0.00006 0.00002 0.00742 0.00004 0.00005 -0.00008 -0.00029 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00011 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00004 -0.00002 -0.00000 -0.00007 -0.00021 0.00005 0.00001 -0.00013 0.00013 -0.00026 -0.00040 -0.00013 -0.00035 0.00024 -0.00025 0.00034 -0.00032 0.00028 0.00187 0.00171 0.00159 -0.00194 -0.00183 -0.00179 -0.00004 -0.00000 -0.00000 -0.00047 -0.00044 -0.00044 -0.00056 -0.00025 0.00077 0.00081 0.00077 -0.00329 -0.00336 -0.00337 0.00115 0.00109 0.00107 -0.00172 -0.00011 -0.00015 -0.00013 -0.00012 -0.00007 -0.00007 0.00065 0.00063 0.00060 0.00058 -0.00036 -0.00036 0.00314 0.00316 -0.00009 -0.00011 0.00121 0.00127 0.00125 0.00138 0.00139 0.00141 2.30225 2.31599 3.55241 2.30226 3.02572 3.04208 3.05052 2.69305 6.30312 2.68060 2.69704 2.08013 2.07237 2.08029 2.07856 2.07199 2.07643 2.07249 2.07876 2.07780 4.39893 2.06124 2.77292 2.77545 2.29169 2.50667 2.29340 2.50248 2.68147 2.67489 2.06934 2.07868 2.07780 2.06923 2.07776 2.07788 1.98802 1.84357 2.00041 1.79183 1.96789 1.84807 1.99381 2.05424 2.02379 1.75476 1.85187 1.74869 2.15366 2.11862 1.55792 2.11706 2.13124 1.93204 1.86721 1.93820 1.90772 1.91049 1.90745 1.92859 1.85106 1.92334 1.92604 1.91235 1.92185 1.85821 1.93082 1.94807 1.91069 1.91369 1.90184 2.73102 2.01129 2.01827 2.24760 1.18106 2.12436 1.99252 2.16588 2.11542 2.00463 2.16308 1.99119 2.03304 2.03227 1.85122 1.91965 1.93869 1.92034 1.93034 1.90331 1.85085 1.93554 1.92261 1.92846 1.92115 1.90491 -1.04533 1.00676 3.07573 -3.13297 -1.08088 0.98809 1.08324 3.13533 -1.07888 3.11374 -1.20434 0.89659 2.86169 -0.91767 1.04743 1.03901 -3.06774 -1.17108 0.52646 -1.70767 2.75683 0.93805 3.02556 -1.17795 -1.29564 0.79187 2.87155 1.29175 -2.73008 1.08232 -3.12382 -1.04364 3.12763 -1.08099 1.03986 -1.84340 2.38510 0.29415 1.43653 1.10379 -1.93063 0.15745 -2.95385 -3.10817 0.06372 0.40309 -2.72808 -2.61407 0.53795 2.97948 -0.13100 1.07550 -2.07749 -3.05416 0.09818 -3.11844 -1.02434 1.08641 -3.13520 -1.05919 1.04963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.011860 0.001810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.518296e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 354 A 337 A 337 570 354 72 71 1558.7148581460 36 36 36 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 -0.0265285051 0.000000 1.218285 0.000000 1.225580 2.048547 0.000000 1.879858 2.500637 2.458680 0.000000 2.927330 3.162599 3.863287 1.601141 0.000000 2.989757 3.219072 3.201127 1.609775 2.469448 0.000000 2.965643 3.921325 3.126449 1.614252 2.569824 2.473121 0.000000 3.543873 3.839421 3.240260 2.641253 3.836762 1.418524 3.070631 0.000000 3.929483 4.502475 3.462295 2.934483 4.225985 2.080311 2.749822 1.100760 0.000000 4.511764 4.620065 4.258705 3.536696 4.475259 2.030659 3.994183 1.096649 1.792307 0.000000 3.185937 3.377995 2.654714 2.924237 4.273416 2.084654 3.567146 1.100832 1.797503 1.792252 0.000000 4.289547 4.519258 5.104205 2.665779 1.425102 2.958487 3.099349 4.305961 4.593595 4.709923 5.013756 0.000000 4.650777 5.126024 5.315287 2.909341 2.082953 3.270004 2.722726 4.444885 4.464982 4.903153 5.249573 1.099929 0.000000 4.930668 5.041684 5.884134 3.536351 2.024254 3.962883 4.030642 5.345756 5.680551 5.719190 5.995410 1.096453 1.803028 0.000000 4.675038 4.750082 5.380404 3.001384 2.078368 2.678136 3.569155 3.948108 4.361419 4.108035 4.743409 1.098800 1.796364 1.799494 0.000000 3.316729 4.465957 3.372253 2.663174 3.502240 3.819415 1.427199 4.266122 3.804464 5.263784 4.553800 4.137280 3.646618 4.885205 4.811963 0.000000 4.372657 5.518708 4.299722 3.548514 4.306601 4.453357 2.031514 4.751432 4.076134 5.667523 5.161271 4.662831 3.948351 5.421758 5.293777 1.096718 0.000000 3.008192 4.223932 2.761033 2.956628 4.091311 4.095389 2.086473 4.299359 3.847694 5.366797 4.329886 4.952020 4.603314 5.719160 5.555583 1.100024 1.793687 0.000000 3.463552 4.540534 3.824693 2.957320 3.359451 4.355911 2.098098 5.050395 4.737305 6.036562 5.316713 4.026789 3.590368 4.557507 4.891114 1.099528 1.795126 1.790309 0.000000 4.227107 4.534377 5.316213 4.027957 3.090140 5.421134 4.464289 6.653357 6.877517 7.450606 6.859982 3.755768 4.031441 3.429935 4.761832 4.386818 5.175175 4.887133 3.478762 0.000000 4.943391 5.363451 5.959796 4.387008 3.334879 5.697661 4.519542 6.949713 7.065301 7.707514 7.304944 3.609324 3.664861 3.183210 4.680982 4.416877 5.014670 5.110215 3.471468 1.090767 0.000000 4.213890 4.132144 5.418725 4.000614 2.792159 5.131164 4.879755 6.453831 6.897902 7.113259 6.639869 3.456859 4.106677 2.975566 4.261799 5.179538 6.050977 5.644806 4.468938 1.467366 2.169734 0.000000 3.887062 4.398052 4.818680 4.185509 3.789323 5.752829 4.462801 6.787018 6.908892 7.717928 6.826422 4.724387 4.860682 4.652261 5.714886 3.994873 4.828286 4.227079 3.033898 1.468707 2.175565 2.647657 0.000000 5.102432 4.937783 6.293183 4.549263 3.074018 5.413292 5.402521 6.809775 7.292763 7.323366 7.132732 3.257915 3.994214 2.460201 3.948418 5.884858 6.658222 6.487237 5.226380 2.344099 2.575245 1.212708 3.726334 0.000000 4.156513 4.938550 4.857505 4.333094 4.203085 5.925964 4.174086 6.825384 6.753026 7.812790 6.907098 5.036931 4.912378 5.113978 6.056080 3.363573 4.039232 3.598418 2.328967 2.340268 2.601497 3.679432 1.213607 4.657845 0.000000 3.953378 4.229048 4.882449 4.758005 4.489493 6.282849 5.313157 7.248376 7.488863 8.181422 7.101476 5.602478 5.907816 5.518855 6.494772 4.886807 5.813353 4.871279 4.054435 2.354984 3.288162 3.010116 1.324266 4.188131 2.240743 0.000000 3.620670 3.259036 4.838486 3.925865 3.080430 5.015746 5.097053 6.223887 6.793035 6.898611 6.200798 4.094512 4.856496 3.845893 4.722491 5.426077 6.423739 5.655677 4.843045 2.346537 3.303338 1.326475 2.932006 2.243591 4.050321 2.763528 0.000000 4.143391 3.401150 5.307274 4.387121 3.520998 5.078298 5.791011 6.262222 7.015699 6.755108 6.208574 4.391300 5.349099 4.126519 4.720091 6.379942 7.381372 6.592743 5.954596 3.645337 4.476904 2.331362 4.340427 2.653751 5.431167 4.092857 1.415498 0.000000 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1.791894 0.000000 1.218298 2.050611 2.034891 2.504382 3.184924 3.939027 3.224450 4.606063 4.833693 5.610901 4.333734 4.553199 4.818063 5.027683 5.178320 3.110987 4.198299 2.798654 2.918331 3.488508 4.262112 3.789726 2.836878 4.847986 3.076609 2.866308 3.285860 4.176439 4.141636 4.273361 5.186398 3.062160 3.660237 3.892896 2.368196 0.000000 C8H19BO7P(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 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.8158,.8571,-1.7545;.6524,-.0952,-2.4964;1.6022,1.6929,-2.1848;1.7175,.1793,-.2507;.921,-.9686,.5313;3.1297,-.5546,-.4928;2.1474,1.2651,.8638;4.2198,.1251,-1.0943;4.5304,.9834,-.4791;5.0471,-.5918,-1.1604;3.9591,.4737,-2.1054;1.4372,-1.64,1.6775;1.7403,-.9133,2.4456;.623,-2.2722,2.051;2.2995,-2.2607,1.3973;1.3946,2.4556,1.0934;1.9033,2.9941,1.9022;1.3762,3.083,.19;.361,2.2299,1.3927;-2.0278,-.288,1.156;-1.8661,-.2965,2.2347;-1.8049,-1.5711,.4799;-2.299,1.0286,.5645;-1.6235,-2.5963,1.1017;-1.9444,2.0504,1.115;-2.9577,.9979,-.584;-1.7854,-1.4911,-.844;-1.3746,-2.6534,-1.5397;-1.4162,-2.4,-2.6042;-.3454,-2.9177,-1.2553;-2.0375,-3.5021,-1.3178;-3.1421,2.2419,-1.2411;-3.7179,2.0235,-2.1466;-3.6882,2.9477,-.5987;-2.1685,2.6772,-1.5087;-.2133,1.3529,-1.3308; 0.5234217 0.3126593 0.2558881 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= 353 352 352 353 353 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1208.03451012682 -1208.03451013 1 0.7599 1.199252859174e+03 -5.955784100851e+03 1.989808401910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572604388 LenY= 1572478631 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. 0.7599 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10876 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.80D-14 1.00D-09 XBig12= 1.16D+02 3.19D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.80D-14 1.00D-09 XBig12= 1.84D+01 7.88D-01. 108 vectors produced by pass 2 Test12= 3.80D-14 1.00D-09 XBig12= 8.71D-01 2.50D-01. 108 vectors produced by pass 3 Test12= 3.80D-14 1.00D-09 XBig12= 1.65D-02 1.80D-02. 108 vectors produced by pass 4 Test12= 3.80D-14 1.00D-09 XBig12= 1.90D-04 1.28D-03. 108 vectors produced by pass 5 Test12= 3.80D-14 1.00D-09 XBig12= 1.70D-06 1.06D-04. 107 vectors produced by pass 6 Test12= 3.80D-14 1.00D-09 XBig12= 1.53D-08 1.16D-05. 50 vectors produced by pass 7 Test12= 3.80D-14 1.00D-09 XBig12= 1.34D-10 6.73D-07. 7 vectors produced by pass 8 Test12= 3.80D-14 1.00D-09 XBig12= 1.15D-12 8.10D-08. 3 vectors produced by pass 9 Test12= 3.80D-14 1.00D-09 XBig12= 9.40D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 815 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.937 -4.502 147.128 3.792 -1.903 136.855 133.282 -1.712 158.419 6.157 -1.969 150.134 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 B H H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 -0.00009 -0.00001 0.00002 -0.00037 0.01252 0.00063 -0.00006 0.00004 -0.00000 -0.00000 -0.00000 0.00006 0.00003 0.00006 0.00006 0.00003 0.00000 -0.00000 0.00002 0.16586 -0.01226 -0.05362 -0.05237 0.04502 0.04827 0.00318 -0.00176 -0.00180 0.00004 0.00120 0.00074 0.00017 0.00002 0.00070 0.00080 0.00001 -0.12302 -0.03060 0.07390 -0.67088 -7.59216 -0.38097 0.03904 0.04039 -0.00430 -0.00378 -0.00438 0.06433 0.13631 0.26281 0.28310 0.03660 0.01487 -0.00231 0.09179 186.46094 -54.78061 -60.28325 -58.87361 -27.28951 -29.26005 -1.92481 1.06925 -2.02844 0.18031 5.37426 3.31323 0.18952 0.07779 3.13820 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Gaussian 16 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C8H19BO7P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.4101,.2392,2.0136;-.0633,1.3553,2.1337;1.178,-.0743,2.9159;1.5463,.3286,.5186;.8104,.7392,-.8428;2.7374,1.4111,.5477;2.3853,-1.0103,.1881;3.7326,1.3849,1.5581;4.3029,.4442,1.5182;4.4081,2.2268,1.3643;3.2849,1.5003,2.5572;1.4902,.8966,-2.0853;2.072,-.0061,-2.3232;.7107,1.0576,-2.8393;2.1607,1.7662,-2.0434;1.8885,-2.3124,.4955;2.6506,-3.0241,.1559;1.7392,-2.4244,1.5796;.9381,-2.5151,-.0189;-1.7688,-.8548,-1.4395;-1.3512,-1.3148,-2.3361;-1.9025,.6056,-1.4899;-1.9865,-1.7599,-.3035;-1.7222,1.2273,-2.5154;-1.3666,-2.798,-.1989;-2.9033,-1.3559,.5624;-2.196,1.1645,-.3233;-2.1372,2.5778,-.2689;-2.4013,2.8529,.7576;-1.118,2.9208,-.5005;-2.8393,3.0305,-.9837;-3.0642,-2.1473,1.7292;-3.8687,-1.6778,2.3048;-3.3307,-3.1815,1.4679;-2.1338,-2.1517,2.3152;-.403,-.6327,1.7629; chk=103_2COOMe_p_2.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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 2.7500000 1.0000000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 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: "103_2COOMe_p_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 909 A 804 A 804 1208 909 72 71 1558.7148581460 36 36 36 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 -0.0265285051 0.000000 1.218285 0.000000 1.225580 2.048547 0.000000 1.879858 2.500637 2.458680 0.000000 2.927330 3.162599 3.863287 1.601141 0.000000 2.989757 3.219072 3.201127 1.609775 2.469448 0.000000 2.965643 3.921325 3.126449 1.614252 2.569824 2.473121 0.000000 3.543873 3.839421 3.240260 2.641253 3.836762 1.418524 3.070631 0.000000 3.929483 4.502475 3.462295 2.934483 4.225985 2.080311 2.749822 1.100760 0.000000 4.511764 4.620065 4.258705 3.536696 4.475259 2.030659 3.994183 1.096649 1.792307 0.000000 3.185937 3.377995 2.654714 2.924237 4.273416 2.084654 3.567146 1.100832 1.797503 1.792252 0.000000 4.289547 4.519258 5.104205 2.665779 1.425102 2.958487 3.099349 4.305961 4.593595 4.709923 5.013756 0.000000 4.650777 5.126024 5.315287 2.909341 2.082953 3.270004 2.722726 4.444885 4.464982 4.903153 5.249573 1.099929 0.000000 4.930668 5.041684 5.884134 3.536351 2.024254 3.962883 4.030642 5.345756 5.680551 5.719190 5.995410 1.096453 1.803028 0.000000 4.675038 4.750082 5.380404 3.001384 2.078368 2.678136 3.569155 3.948108 4.361419 4.108035 4.743409 1.098800 1.796364 1.799494 0.000000 3.316729 4.465957 3.372253 2.663174 3.502240 3.819415 1.427199 4.266122 3.804464 5.263784 4.553800 4.137280 3.646618 4.885205 4.811963 0.000000 4.372657 5.518708 4.299722 3.548514 4.306601 4.453357 2.031514 4.751432 4.076134 5.667523 5.161271 4.662831 3.948351 5.421758 5.293777 1.096718 0.000000 3.008192 4.223932 2.761033 2.956628 4.091311 4.095389 2.086473 4.299359 3.847694 5.366797 4.329886 4.952020 4.603314 5.719160 5.555583 1.100024 1.793687 0.000000 3.463552 4.540534 3.824693 2.957320 3.359451 4.355911 2.098098 5.050395 4.737305 6.036562 5.316713 4.026789 3.590368 4.557507 4.891114 1.099528 1.795126 1.790309 0.000000 4.227107 4.534377 5.316213 4.027957 3.090140 5.421134 4.464289 6.653357 6.877517 7.450606 6.859982 3.755768 4.031441 3.429935 4.761832 4.386818 5.175175 4.887133 3.478762 0.000000 4.943391 5.363451 5.959796 4.387008 3.334879 5.697661 4.519542 6.949713 7.065301 7.707514 7.304944 3.609324 3.664861 3.183210 4.680982 4.416877 5.014670 5.110215 3.471468 1.090767 0.000000 4.213890 4.132144 5.418725 4.000614 2.792159 5.131164 4.879755 6.453831 6.897902 7.113259 6.639869 3.456859 4.106677 2.975566 4.261799 5.179538 6.050977 5.644806 4.468938 1.467366 2.169734 0.000000 3.887062 4.398052 4.818680 4.185509 3.789323 5.752829 4.462801 6.787018 6.908892 7.717928 6.826422 4.724387 4.860682 4.652261 5.714886 3.994873 4.828286 4.227079 3.033898 1.468707 2.175565 2.647657 0.000000 5.102432 4.937783 6.293183 4.549263 3.074018 5.413292 5.402521 6.809775 7.292763 7.323366 7.132732 3.257915 3.994214 2.460201 3.948418 5.884858 6.658222 6.487237 5.226380 2.344099 2.575245 1.212708 3.726334 0.000000 4.156513 4.938550 4.857505 4.333094 4.203085 5.925964 4.174086 6.825384 6.753026 7.812790 6.907098 5.036931 4.912378 5.113978 6.056080 3.363573 4.039232 3.598418 2.328967 2.340268 2.601497 3.679432 1.213607 4.657845 0.000000 3.953378 4.229048 4.882449 4.758005 4.489493 6.282849 5.313157 7.248376 7.488863 8.181422 7.101476 5.602478 5.907816 5.518855 6.494772 4.886807 5.813353 4.871279 4.054435 2.354984 3.288162 3.010116 1.324266 4.188131 2.240743 0.000000 3.620670 3.259036 4.838486 3.925865 3.080430 5.015746 5.097053 6.223887 6.793035 6.898611 6.200798 4.094512 4.856496 3.845893 4.722491 5.426077 6.423739 5.655677 4.843045 2.346537 3.303338 1.326475 2.932006 2.243591 4.050321 2.763528 0.000000 4.143391 3.401150 5.307274 4.387121 3.520998 5.078298 5.791011 6.262222 7.015699 6.755108 6.208574 4.391300 5.349099 4.126519 4.720091 6.379942 7.381372 6.592743 5.954596 3.645337 4.476904 2.331362 4.340427 2.653751 5.431167 4.092857 1.415498 0.000000 4.038951 3.098809 5.102773 4.691737 4.164524 5.341220 6.177365 6.357723 7.164216 6.864993 6.115604 5.201229 6.137951 5.083806 5.462441 6.719422 7.773225 6.757840 6.369444 4.355924 5.295525 3.217150 4.751394 3.716942 5.823908 4.243061 2.015152 1.095046 0.000000 3.980854 3.240702 5.090640 3.854445 2.931748 4.271058 5.310468 5.488685 6.292447 5.873453 5.545511 3.662237 4.697318 3.505136 3.803144 6.116981 7.069369 6.407905 5.831727 3.944692 4.622129 2.637154 4.764698 2.700506 5.732175 4.754694 2.068342 1.099992 1.798359 0.000000 5.228249 4.497859 6.402043 5.365751 4.311659 6.005620 6.708097 7.235998 7.997497 7.660611 7.237778 4.951015 5.927588 4.465283 5.265197 7.286098 8.252132 7.568966 6.778963 4.055853 4.788047 2.648474 4.913098 2.616454 6.062752 4.651346 2.081358 1.099515 1.804257 1.791224 0.000000 4.224537 4.629963 4.868366 5.371371 5.473446 6.907678 5.776208 7.661686 7.812369 8.666037 7.368918 6.675185 6.883746 6.737331 7.539671 5.106632 5.991903 4.813652 4.382814 3.659073 4.489240 4.392009 2.333042 5.586088 2.649996 1.418968 3.991754 5.213207 5.136618 5.868929 5.849764 0.000000 4.697699 4.869330 5.330461 6.044719 6.135402 7.501329 6.636203 8.229108 8.479185 9.199818 7.831911 7.390487 7.713920 7.410488 8.192811 6.068063 6.995154 5.703669 5.404258 4.371116 5.292162 4.845547 3.217537 6.023367 3.712626 2.017773 4.217062 5.266154 5.007466 6.048441 5.834586 1.094992 0.000000 5.098282 5.630388 5.663835 6.083317 6.152994 7.665528 6.246986 8.411302 8.450978 9.441873 8.177513 7.245514 7.324203 7.270098 8.183145 5.379624 6.125537 5.127305 4.569129 4.038035 4.676836 5.012962 2.639211 6.155535 2.604356 2.082160 4.835648 6.132688 6.146697 6.782957 6.696330 1.099509 1.803002 0.000000 3.504163 4.076663 3.955285 4.787816 5.196053 6.288642 5.123513 6.891732 6.986054 7.929220 6.539004 6.464617 6.618721 6.705269 7.265741 4.417696 5.321163 3.951665 3.875168 3.989144 4.790371 4.704797 2.651979 5.909475 2.706860 2.073151 4.238301 5.389442 5.248248 5.889914 6.183581 1.099561 1.798498 1.791894 0.000000 1.218298 2.050611 2.034891 2.504382 3.184924 3.939027 3.224450 4.606063 4.833693 5.610901 4.333734 4.553199 4.818063 5.027683 5.178320 3.110987 4.198299 2.798654 2.918331 3.488508 4.262112 3.789726 2.836878 4.847986 3.076609 2.866308 3.285860 4.176439 4.141636 4.273361 5.186398 3.062160 3.660237 3.892896 2.368196 0.000000 C8H19BO7P(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 0 249.86616099999998 AuxInfo=1/0/N:28,32,20,22,23,24,25,27,26;8,12,16,1,6,5,7,4/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)(5,6,7)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,8.4/rA:36nB4HHP4OOOCHHHCHHHCHHHC3HC3C3O1O1OOCHHHCHHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;;s20;s20;s20;s22;s23;s23;s22;s27;s28;s28;s28;s26;s32;s32;s32;s1;/rC:.8158,.8571,-1.7545;.6524,-.0952,-2.4964;1.6022,1.6929,-2.1848;1.7175,.1793,-.2507;.921,-.9686,.5313;3.1297,-.5546,-.4928;2.1474,1.2651,.8638;4.2198,.1251,-1.0943;4.5304,.9834,-.4791;5.0471,-.5918,-1.1604;3.9591,.4737,-2.1054;1.4372,-1.64,1.6775;1.7403,-.9133,2.4456;.623,-2.2722,2.051;2.2995,-2.2607,1.3973;1.3946,2.4556,1.0934;1.9033,2.9941,1.9022;1.3762,3.083,.19;.361,2.2299,1.3927;-2.0278,-.288,1.156;-1.8661,-.2965,2.2347;-1.8049,-1.5711,.4799;-2.299,1.0286,.5645;-1.6235,-2.5963,1.1017;-1.9444,2.0504,1.115;-2.9577,.9979,-.584;-1.7854,-1.4911,-.844;-1.3746,-2.6534,-1.5397;-1.4162,-2.4,-2.6042;-.3454,-2.9177,-1.2553;-2.0375,-3.5021,-1.3178;-3.1421,2.2419,-1.2411;-3.7179,2.0235,-2.1466;-3.6882,2.9477,-.5987;-2.1685,2.6772,-1.5087;-.2133,1.3529,-1.3308; 0.5234217 0.3126593 0.2558881 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= 901 900 900 900 901 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -1208.66331688325 -1208.78724961855 -0.123932735294 -1209.17036381632 -0.383114197768 -1209.17198684386 -0.001623027546 -1209.17202139824 -0.000034554378 -1209.17205367300 -0.000032274757 -1209.17205487503 -0.000001202031 -1209.17205518219 -0.000000307164 -1209.17205527736 -0.000000095164 -1209.17205532478 -0.000000047426 -1209.17205534615 -0.000000021371 -1209.17205535114 -0.000000004992 -1209.17205535218 -0.000000001038 -1209.17205535220 -0.000000000014 -1209.17205535 14 0.7596 1.204282634429e+03 -5.962955097120e+03 1.990812077698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571191858 LenY= 1570364668 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. 0.7596 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 B H H P O O O C H H H C H H H C H H H C H C C O O O O C H H H C H H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 -0.00008 -0.00001 0.00002 -0.00040 0.00866 0.00055 -0.00006 0.00002 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00006 0.00007 -0.00002 0.00000 -0.00000 0.00001 0.05661 -0.01216 -0.03711 -0.03679 0.01352 0.01628 0.00021 -0.00465 -0.00144 0.00003 0.00133 0.00089 0.00010 0.00001 0.00079 0.00096 0.00000 -0.10932 -0.03847 0.07104 -0.71887 -5.25218 -0.33356 0.03921 0.02511 -0.00302 -0.00494 -0.00548 -0.03067 0.04778 0.24908 0.32549 -0.02650 0.01028 -0.00600 0.04191 63.64418 -54.35435 -41.71552 -41.35770 -8.19877 -9.87120 -0.12524 2.81783 -1.62128 0.12682 5.95983 3.99926 0.11354 0.05309 3.51100 4.30625 0.02093 -0.03901 -0.01373 0.02535 -0.25651 -1.87411 -0.11902 0.01399 0.00896 -0.00108 -0.00176 -0.00196 -0.01094 0.01705 0.08888 0.11614 -0.00946 0.00367 -0.00214 0.01496 22.70983 -19.39498 -14.88513 -14.75746 -2.92552 -3.52229 -0.04469 1.00547 -0.57851 0.04525 2.12661 1.42703 0.04052 0.01894 1.25281 1.53658 0.00747 -0.03646 -0.01283 0.02370 -0.23979 -1.75194 -0.11126 0.01308 0.00838 -0.00101 -0.00165 -0.00183 -0.01023 0.01594 0.08309 0.10857 -0.00884 0.00343 -0.00200 0.01398 21.22941 -18.13066 -13.91480 -13.79544 -2.73481 -3.29268 -0.04177 0.93993 -0.54080 0.04230 1.98798 1.33401 0.03787 0.01771 1.17114 1.43641 0.00698 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 0.000401 -0.000066 0.000331 0.003210 0.026690 0.001907 0.002757 0.000858 0.000778 0.000615 0.000567 0.004658 0.003123 0.003278 0.002080 0.001971 0.000964 0.000906 0.003507 0.907245 -0.006283 -0.054548 -0.036096 0.524777 0.409293 0.051442 0.077442 0.000216 -0.001639 -0.000878 -0.002551 -0.001638 -0.000919 -0.000966 -0.001990 -0.000989 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2024-12-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1209.1720554 S2=0.759612 S2-1=0. S2A=0.750074 RMSD=4.589e-09 Dipole=0.8052616,0.0285467,0.0945183 Quadrupole=7.7787416,-1.1805006,-6.598241,2.0989732,-2.6696426,0.4050849 PG=C01 [X(C8H19B1O7P1)] 0 0.4101281167 0.2391866555 2.0136325729 0 -0.0633047063 1.355282196 2.1336719351 0 1.177961455 -0.0743497318 2.9159486814 0 1.5463006543 0.3286111824 0.5186471665 0 0.810368975 0.7392251716 -0.8427689499 0 2.737390381 1.4111256676 0.5476668456 0 2.3853398876 -1.0102627687 0.1881311895 0 3.7326183466 1.3848797868 1.5581330581 0 4.3028647118 0.444188131 1.5182417897 0 4.4081206042 2.2267705591 1.3643417548 0 3.2848999593 1.500321198 2.5571589697 0 1.4902458323 0.8966279936 -2.0853102518 0 2.071971403 -0.006069522 -2.3231700267 0 0.7106726189 1.0575739572 -2.8393462102 0 2.1607102868 1.7661601524 -2.0434343669 0 1.8884737674 -2.3123882426 0.4955253756 0 2.6506458549 -3.0241212398 0.1559376975 0 1.7391856322 -2.424353192 1.5796059485 0 0.9380923281 -2.5151310411 -0.0188980455 0 -1.76876391 -0.8548161655 -1.4394849015 0 -1.3512284036 -1.3147883438 -2.3360684729 0 -1.9024821581 0.6055757433 -1.4898600133 0 -1.9864928048 -1.759916352 -0.3034880525 0 -1.7221890992 1.2272838103 -2.515352126 0 -1.3666143761 -2.7980148158 -0.1988760479 0 -2.903336849 -1.3558535878 0.5624278491 0 -2.1960043718 1.1645272975 -0.3232613001 0 -2.1371612462 2.577757629 -0.2689296727 0 -2.4012795398 2.852879196 0.7575571903 0 -1.1180104428 2.9208180348 -0.5004967882 0 -2.8393430416 3.0305460032 -0.9836720884 0 -3.064156913 -2.1472623302 1.7291670298 0 -3.8687288624 -1.6778429939 2.3047677916 0 -3.33067922 -3.1814842036 1.4678792273 0 -2.1338200631 -2.1517364109 2.3152457557 0 -0.4029868074 -0.6327114238 1.7628594861