Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 41 41 79 80 389 (5D, 7F) def2SVP 117 117 C1[X(C13H21BO5P)] C1[X(C13H21BO5P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 277.9208609999999 0 2 AuxInfo=1/0/N:38,7,11,15,26,22,24,20,21,31,30,19,35,1,37,36,5,4,6,3/E:(2,3,4)(6,7)(8,9)(17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.4,15.1,20.4/rA:41nB4HP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHCC3HHHC3OO1CHHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;s1;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s1;s30;s30;s30;s31;s31;s35;s35;s36;s38;s38;s38;/rC:-.1423,-1.1704,1.9131;.9085,-1.2026,2.4488;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1524,-.2801;-.7915,-.6562,-.8735;2.2676,-.9308,-.6783;1.8603,-1.4172,-1.5781;3.2609,-.523,-.9029;2.3584,-1.6779,.1279;-.206,2.4328,-.2943;-.805,3.2979,.0156;.8579,2.7074,-.3187;-.5188,2.1136,-1.3004;-2.1369,-1.0931,-.7742;-2.4643,-1.3557,-1.788;-2.2224,-1.9758,-.1224;-2.785,-.2939,-.381;-.633,-2.7248,1.6572;.2804,-3.6794,1.2083;-1.9603,-3.085,1.89;-.1341,-4.9934,.9919;1.3269,-3.3955,1.025;-2.3745,-4.3996,1.6744;-2.6804,-2.3328,2.2438;-1.4616,-5.3537,1.2252;.5856,-5.746,.6384;-3.4209,-4.6834,1.8582;-1.7881,-6.3898,1.0549;-1.2208,-.4564,2.9377;-.9164,-.7923,4.2244;-2.2096,-.7928,2.7057;-1.1699,.6064,2.825;-1.3821,-1.6505,4.7134;.0966,-.123,5.04;.019,1.2311,4.9879;.2185,-.5908,6.2019;.9802,1.922,5.7619;1.9944,1.749,5.3729;.7286,2.9878,5.6864;.9458,1.6047,6.8143; /usr/local/CompChem/Gaussian/g16/g16 Output=8fos_COOMe.log chk=8fos_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12 16 16 12 1 1 1 11.0093053 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 3 3 3 4 5 6 7 7 7 11 11 11 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 31 31 35 35 36 38 38 38 2 3 19 30 4 5 6 11 7 15 8 9 10 12 13 14 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 33 34 35 36 37 38 39 40 41 1.18 1.8302 1.65 1.65 1.6042 1.6227 1.6216 1.4202 1.4154 1.418 1.101 1.0971 1.1028 1.0969 1.0991 1.1009 1.0973 1.1005 1.1016 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 1.3641 1.07 1.07 1.092 1.4627 1.3573 1.2584 1.4144 1.1 1.0977 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 19 1 1 1 4 4 5 3 3 3 5 5 5 8 8 9 4 4 4 12 12 13 6 6 6 16 16 17 1 1 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 31 31 32 30 30 34 31 31 36 35 36 36 36 39 39 40 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 30 31 31 31 35 35 35 36 38 38 38 38 38 38 3 19 30 19 30 30 4 5 6 5 6 6 11 7 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 33 32 33 33 34 35 35 36 37 37 38 39 40 41 40 41 41 108.0319 108.0319 108.1772 116.2921 108.0319 108.0319 113.8999 121.5239 114.6032 98.9619 107.2493 98.284 122.698 120.6327 121.1204 110.7209 107.2998 111.128 109.3792 109.1846 109.0847 106.852 110.6399 111.1017 109.742 109.3751 109.0973 106.9832 111.2448 111.0794 109.3944 109.1361 108.9566 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0106 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 121.3808 124.5978 113.9059 113.2952 114.3221 114.3221 115.308 110.8682 106.3125 111.1914 109.8637 108.7782 109.8049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 2 19 19 19 30 30 30 2 2 3 3 30 30 2 2 2 3 3 3 19 19 19 1 5 6 1 4 6 1 4 5 3 3 3 3 3 3 3 3 3 1 1 21 21 1 1 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 32 32 33 33 30 30 34 34 31 37 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 31 31 31 31 35 35 36 36 36 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 4 4 4 5 5 5 6 6 6 11 11 11 7 7 7 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 31 31 31 31 31 31 35 35 35 35 36 36 38 38 38 4 5 6 4 5 6 4 5 6 20 21 20 21 20 21 31 32 33 31 32 33 31 32 33 11 11 11 7 7 7 15 15 15 12 13 14 8 9 10 16 17 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 34 35 34 35 34 35 36 37 36 37 38 38 39 40 41 -95.4719 22.6725 140.4972 142.9317 -98.9239 18.9008 21.3353 139.4797 -102.6956 -42.188 137.7814 79.4084 -100.6222 -158.9952 20.9743 -34.5684 -154.5684 85.4316 -151.2814 88.7186 -31.2814 82.1446 -37.8554 -157.8554 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4825 167.3473 -73.2301 48.1089 73.8275 -166.8715 -47.6955 177.0133 -63.5631 57.9967 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.0311 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0056 -93.0792 82.7715 26.9208 -157.2285 146.9208 -37.2285 46.6301 180.0 -137.2442 -3.8743 -179.9875 46.6426 65.6438 -174.9855 -55.507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 409 A 389 A 659 409 1807.3356271272 41 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 54 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00308 0.00381 0.00401 0.00584 0.00722 0.00802 0.01240 0.01301 0.01412 0.01581 0.01817 0.01968 0.02044 0.02096 0.02144 0.02150 0.02157 0.02166 0.02172 0.02215 0.02310 0.02370 0.03776 0.04071 0.05695 0.05775 0.06624 0.06813 0.07124 0.07482 0.09451 0.10171 0.10198 0.10349 0.10458 0.10535 0.10593 0.10648 0.10698 0.11436 0.13467 0.14716 0.15793 0.15851 0.15934 0.15958 0.15969 0.15984 0.15990 0.16001 0.16006 0.16035 0.16046 0.16071 0.16084 0.16149 0.16218 0.16430 0.16692 0.17543 0.17660 0.17966 0.19416 0.20916 0.21248 0.21775 0.22003 0.22040 0.22499 0.23946 0.24598 0.25046 0.25089 0.25726 0.26552 0.26990 0.28338 0.30032 0.33027 0.33585 0.33601 0.33617 0.33694 0.33719 0.33723 0.33728 0.33766 0.33791 0.33925 0.33946 0.34029 0.34049 0.34119 0.34245 0.34651 0.34781 0.36169 0.37024 0.37433 0.41114 0.42102 0.42225 0.42997 0.43150 0.43688 0.44749 0.45839 0.46405 0.46517 0.46708 0.46936 0.49290 0.50057 0.53305 0.55987 0.85351 -5.88503536e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.32731 3.62018 3.04334 3.13459 3.02428 3.02987 3.05021 2.68880 2.69521 2.69424 2.07955 2.07206 2.07937 2.07158 2.07686 2.07888 2.07266 2.07686 2.07949 2.65305 2.65644 2.63661 2.06728 2.63574 2.06882 2.63495 2.06543 2.63582 2.06556 2.06471 2.78142 2.08166 2.08097 2.06410 2.73144 2.57214 2.29502 2.66838 2.07938 2.07353 2.07932 1.69759 1.95851 1.94838 1.94054 1.87264 2.01799 2.01894 2.00745 2.02064 1.77209 1.85405 1.75606 2.14430 2.12339 2.13286 1.92887 1.85924 1.92986 1.90636 1.92008 1.91845 1.86624 1.92455 1.93439 1.91579 1.91237 1.91008 1.86120 1.93392 1.94360 1.91619 1.91229 1.89646 2.10810 2.13222 2.04262 2.12467 2.07664 2.08187 2.12432 2.08336 2.07547 2.09572 2.09318 2.09428 2.09547 2.09345 2.09426 2.08351 2.09994 2.09972 1.87467 1.90061 1.93828 1.93288 1.92358 1.89401 2.10705 2.17256 1.99578 1.97734 2.18492 2.12090 2.01781 1.94183 1.85816 1.94096 1.91972 1.88626 1.91713 -3.14049 -1.08133 0.95746 1.09597 -3.12805 -1.08927 -1.12637 0.93280 2.97158 0.27970 -2.88631 2.16020 -1.00581 -1.98238 1.13480 -0.92558 -3.01966 1.17891 -2.76559 1.42352 -0.66110 1.34140 -0.75268 -2.83730 3.06181 0.87595 -0.95291 0.84408 3.03759 -1.34014 0.72598 -1.54150 2.90122 2.92420 -1.27698 0.84080 1.01909 3.08803 -1.11118 2.99932 -1.19918 0.91391 3.12447 -0.01353 0.00608 -3.13193 -3.12860 0.02112 -0.01056 3.13917 0.00275 -3.13648 3.14075 0.00151 0.00620 -3.13774 3.13970 -0.00424 -0.00738 3.13944 3.13185 -0.00451 0.00300 3.13937 -3.13625 0.00012 -1.46683 1.53322 0.60659 -2.67654 2.70259 -0.58054 0.07281 -3.07617 3.08090 -0.06808 3.13252 -0.00199 1.04670 3.13824 -1.05705 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -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 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-0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00017 0.00010 0.00013 0.00018 0.00011 0.00014 0.00010 0.00004 0.00007 0.00005 0.00013 0.00010 0.00018 0.00006 0.00014 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00021 -0.00014 -0.00014 0.00018 0.00010 0.00010 -0.00006 -0.00005 -0.00005 0.00041 0.00041 0.00041 -0.00024 -0.00024 -0.00024 0.00007 0.00007 0.00007 0.00008 0.00007 -0.00000 -0.00001 -0.00008 -0.00009 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00006 0.00006 0.00005 0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00011 0.00011 0.00012 2.32730 3.62017 3.04334 3.13462 3.02429 3.02987 3.05017 2.68880 2.69519 2.69424 2.07955 2.07206 2.07937 2.07158 2.07686 2.07888 2.07266 2.07686 2.07949 2.65306 2.65644 2.63661 2.06728 2.63575 2.06882 2.63495 2.06543 2.63582 2.06556 2.06471 2.78144 2.08166 2.08097 2.06410 2.73143 2.57214 2.29503 2.66838 2.07938 2.07353 2.07931 1.69765 1.95848 1.94833 1.94053 1.87255 2.01810 2.01889 2.00741 2.02072 1.77209 1.85405 1.75606 2.14430 2.12340 2.13289 1.92888 1.85925 1.92985 1.90635 1.92008 1.91845 1.86624 1.92456 1.93439 1.91579 1.91237 1.91007 1.86120 1.93392 1.94360 1.91619 1.91229 1.89646 2.10804 2.13228 2.04262 2.12467 2.07663 2.08188 2.12432 2.08337 2.07546 2.09572 2.09319 2.09428 2.09547 2.09345 2.09426 2.08351 2.09994 2.09972 1.87466 1.90065 1.93824 1.93288 1.92358 1.89401 2.10704 2.17258 1.99577 1.97735 2.18491 2.12090 2.01781 1.94183 1.85816 1.94096 1.91972 1.88626 1.91713 -3.14032 -1.08123 0.95759 1.09615 -3.12794 -1.08913 -1.12626 0.93283 2.97165 0.27975 -2.88617 2.16030 -1.00563 -1.98232 1.13494 -0.92558 -3.01968 1.17889 -2.76559 1.42350 -0.66111 1.34140 -0.75269 -2.83731 3.06160 0.87581 -0.95305 0.84427 3.03769 -1.34003 0.72593 -1.54155 2.90117 2.92461 -1.27657 0.84121 1.01885 3.08779 -1.11142 2.99938 -1.19911 0.91398 3.12455 -0.01346 0.00608 -3.13193 -3.12869 0.02103 -0.01056 3.13916 0.00276 -3.13648 3.14076 0.00152 0.00621 -3.13773 3.13971 -0.00423 -0.00738 3.13943 3.13185 -0.00452 0.00300 3.13937 -3.13625 0.00013 -1.46682 1.53323 0.60665 -2.67649 2.70265 -0.58049 0.07280 -3.07616 3.08089 -0.06808 3.13250 -0.00203 1.04681 3.13835 -1.05693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001270 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.482669e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 3 3 3 4 5 6 7 7 7 11 11 11 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 31 31 35 35 36 38 38 38 2 3 19 30 4 5 6 11 7 15 8 9 10 12 13 14 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 33 34 35 36 37 38 39 40 41 1.2316 1.9157 1.6105 1.6588 1.6004 1.6033 1.6141 1.4229 1.4262 1.4257 1.1005 1.0965 1.1004 1.0962 1.099 1.1001 1.0968 1.099 1.1004 1.4039 1.4057 1.3952 1.094 1.3948 1.0948 1.3944 1.093 1.3948 1.093 1.0926 1.4719 1.1016 1.1012 1.0923 1.4454 1.3611 1.2145 1.412 1.1004 1.0973 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 19 1 1 1 4 4 5 3 3 3 5 5 5 8 8 9 4 4 4 12 12 13 6 6 6 16 16 17 1 1 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 31 31 32 30 30 34 31 31 36 35 36 36 36 39 39 40 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 30 31 31 31 35 35 35 36 38 38 38 38 38 38 3 19 30 19 30 30 4 5 6 5 6 6 11 7 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 33 32 33 33 34 35 35 36 37 37 38 39 40 41 40 41 41 97.265 112.2143 111.6339 111.1848 107.2942 115.6224 115.6766 115.0183 115.7743 101.5332 106.2292 100.6149 122.8595 121.661 122.204 110.5161 106.5268 110.5728 109.2262 110.0125 109.9193 106.9276 110.2685 110.8326 109.7666 109.571 109.4394 106.6389 110.8055 111.3601 109.7897 109.5664 108.6591 120.7854 122.1671 117.0336 121.7346 118.9825 119.2826 121.7146 119.368 118.9159 120.076 119.9306 119.9932 120.0616 119.9459 119.9923 119.3765 120.3179 120.3049 107.4105 108.8969 111.055 110.7458 110.2128 108.519 120.7252 124.4784 114.3499 113.2934 125.1868 121.5185 115.6119 111.2589 106.4645 111.209 109.9921 108.0748 109.8434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 2 19 19 19 30 30 30 2 2 3 3 30 30 2 2 2 3 3 3 19 19 19 1 5 6 1 4 6 1 4 5 3 3 3 3 3 3 3 3 3 1 1 21 21 1 1 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 32 32 33 33 30 30 34 34 31 37 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 31 31 31 31 35 35 36 36 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 4 4 4 5 5 5 6 6 6 11 11 11 7 7 7 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 31 31 31 31 31 31 35 35 35 35 36 36 38 38 4 5 6 4 5 6 4 5 6 20 21 20 21 20 21 31 32 33 31 32 33 31 32 33 11 11 11 7 7 7 15 15 15 12 13 14 8 9 10 16 17 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 34 35 34 35 34 35 36 37 36 37 38 38 39 40 -179.9368 -61.9555 54.8582 62.7945 -179.2242 -62.4105 -64.536 53.4453 170.259 16.0256 -165.3732 123.7702 -57.6286 -113.582 65.0192 -53.0321 -173.0137 67.5465 -158.4567 81.5617 -37.8781 76.8563 -43.1253 -162.5651 175.4289 50.188 -54.5976 48.3624 174.0412 -76.7842 41.5958 -88.3214 166.2277 167.5443 -73.1655 48.1743 58.3898 176.9308 -63.6658 171.8482 -68.7079 52.3633 179.0191 -0.7754 0.3484 -179.4461 -179.2557 1.2101 -0.6048 179.861 0.1577 -179.7071 179.9516 0.0868 0.3554 -179.779 179.8917 -0.2427 -0.4228 179.8766 179.442 -0.2586 0.1718 179.8725 -179.6937 0.0069 -84.0431 87.8471 34.7552 -153.3546 154.8472 -33.2626 4.1718 -176.2516 176.5225 -3.9009 179.4803 -0.1139 59.9715 179.8077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0316821466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.9208609999999 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AuxInfo=1/0/N:38,7,11,15,26,22,24,20,21,31,30,19,35,1,37,36,5,4,6,3/E:(2,3,4)(6,7)(8,9)(17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.4,15.1,20.4/rA:41nB4HP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHCC3HHHC3OO1CHHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;s1;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s1;s30;s30;s30;s31;s31;s35;s35;s36;s38;s38;s38;/rC:-.049,-.2498,-.0409;-.6757,-.2207,1.0188;.5998,1.552,.0119;1.511,1.9974,-1.2261;-.5368,2.6827,-.0035;1.4133,1.9663,1.343;-1.6644,2.6227,.8678;-1.3388,2.5993,1.9187;-2.245,3.5356,.6899;-2.2791,1.7379,.6442;1.9945,3.3255,-1.3904;2.7581,3.2923,-2.1762;1.1766,3.9934,-1.6949;2.4423,3.6971,-.4568;2.3601,1.0949,1.957;2.8614,1.6771,2.7397;1.8578,.2255,2.404;3.1046,.7362,1.2305;1.1652,-1.307,-.0014;1.2233,-2.2977,.9916;2.1915,-1.3043,-.9621;2.2552,-3.236,1.0326;.4358,-2.3349,1.75;3.2305,-2.2341,-.9276;2.1824,-.5497,-1.7552;3.2669,-3.2045,.0736;2.2687,-3.9977,1.8163;4.0157,-2.2032,-1.6874;4.0778,-3.936,.1032;-1.0631,-.3706,-1.348;-1.9462,-1.5248,-1.115;-.458,-.5194,-2.2564;-1.66,.5464,-1.4717;-1.6209,-2.5364,-1.3678;-3.2024,-1.4632,-.4027;-3.5501,-.2003,-.0328;-3.9095,-2.417,-.1471;-4.7764,-.0822,.6573;-4.767,-.6656,1.5901;-4.9048,.984,.8829;-5.6158,-.4373,.0409; 0.3369427 0.2536550 0.1717224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 408 407 407 407 408 MxSgAt= 41 MxSgA2= 41. 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= 407 407 407 407 407 MxSgAt= 41 MxSgA2= 41. 1 0.7650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 B H P O O O C H H H C H H H C H H H C C C C H C H C H H H C C H H H C O O C H H H 11 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 17 17 13 1 1 1 0.08007 0.00166 0.02892 -0.00243 0.00506 0.00666 0.00023 -0.00000 -0.00001 -0.00001 -0.00024 0.00000 0.00000 0.00001 -0.00021 0.00005 0.00006 0.00000 -0.00515 0.00271 -0.00007 0.00022 0.00000 -0.00017 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.03130 0.15165 0.00358 0.01445 -0.01106 -0.06045 0.01566 0.08185 0.00333 0.00078 -0.00005 -0.00002 114.84616 7.42855 52.37359 1.47011 -3.06686 -4.03551 0.26386 -0.00361 -0.02541 -0.03446 -0.26481 0.02230 0.01434 0.04903 -0.23544 0.21912 0.26169 0.02072 -5.79013 3.05098 -0.08200 0.24515 0.02127 -0.18816 -0.08059 0.00781 0.02351 -0.00427 -0.00300 -35.18969 170.47957 15.99733 64.59319 -49.44904 -67.95709 -9.49169 -49.61899 3.74469 3.47093 -0.20643 -0.07161 40.97997 2.65069 18.68820 0.52457 -1.09433 -1.43997 0.09415 -0.00129 -0.00907 -0.01229 -0.09449 0.00796 0.00512 0.01749 -0.08401 0.07819 0.09338 0.00739 -2.06606 1.08867 -0.02926 0.08748 0.00759 -0.06714 -0.02876 0.00279 0.00839 -0.00152 -0.00107 -12.55656 60.83135 5.70824 23.04845 -17.64465 -24.24878 -3.38687 -17.70529 1.33620 1.23851 -0.07366 -0.02555 38.30856 2.47790 17.46995 0.49038 -1.02299 -1.34610 0.08801 -0.00120 -0.00847 -0.01149 -0.08833 0.00744 0.00478 0.01635 -0.07853 0.07309 0.08729 0.00691 -1.93138 1.01770 -0.02735 0.08177 0.00709 -0.06276 -0.02688 0.00260 0.00784 -0.00142 -0.00100 -11.73802 56.86586 5.33613 21.54597 -16.49442 -22.66804 -3.16609 -16.55112 1.24909 1.15778 -0.06886 -0.02389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.021374 -0.006963 -0.012685 -0.000910 -0.010992 -0.006704 -0.000454 0.000169 -0.000403 -0.000481 -0.000561 -0.000680 -0.000605 -0.000510 0.000744 0.000584 0.001846 0.000241 0.004356 0.002356 0.004374 0.002128 0.000937 0.001889 0.004552 0.001454 0.000803 0.001190 0.000818 0.008193 0.094382 0.004181 -0.007488 -0.022103 0.020581 -0.025502 -0.383753 0.002688 0.000484 0.001765 0.004916 -0.023190 -0.004075 0.011670 0.002691 0.017108 0.007464 0.000320 0.000085 0.000196 -0.000371 0.001189 0.001314 0.001311 0.001077 -0.000364 -0.000199 -0.000983 -0.000097 -0.002104 -0.001401 -0.002501 -0.001232 -0.001230 -0.000767 -0.003245 -0.000553 -0.000522 -0.000549 -0.000319 -0.011510 -0.426173 -0.005235 0.014835 0.041275 0.011030 0.028330 -0.430354 -0.001249 -0.000005 -0.000067 -0.001921 0.001817 0.011037 0.001015 -0.001781 -0.006116 -0.000760 0.000134 -0.000254 0.000207 0.000852 -0.000627 -0.000634 -0.000706 -0.000567 -0.000380 -0.000385 -0.000863 -0.000144 -0.002252 -0.000955 -0.001873 -0.000896 0.000293 -0.001122 -0.001307 -0.000901 -0.000282 -0.000642 -0.000499 0.003316 0.331790 0.001054 -0.007347 -0.019172 -0.031611 -0.002827 0.814107 -0.001440 -0.000480 -0.001698 -0.002995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.021211 0.005191 -0.023039 0.002040 -0.002898 0.007678 0.000853 0.000841 0.000429 0.000861 0.000313 0.000011 0.000031 0.000406 0.001359 0.000773 0.001159 0.001352 0.002061 -0.000604 -0.000957 -0.000076 0.000319 -0.000655 -0.000761 -0.000351 -0.000208 -0.000717 -0.000424 0.021449 -0.012089 0.004638 -0.000828 -0.033546 0.000567 -0.020449 0.059259 -0.005976 -0.001884 -0.002480 -0.002648 0.038289 0.004112 0.010825 0.000265 -0.000486 -0.005924 0.000833 0.000658 0.000409 0.001217 0.000064 0.000019 0.000071 -0.000011 -0.001009 -0.000541 -0.001266 -0.001022 0.002287 0.002617 -0.001537 0.000501 0.002045 -0.000573 -0.003933 0.000163 0.000634 -0.000661 0.000092 0.025593 0.630067 -0.010261 -0.001273 0.016001 -0.019727 -0.034145 0.300587 -0.005937 -0.001687 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0.047 0.041 -0.088 4 O 17 0.7605 0.3083 -0.5715 0.6436 -0.2416 0.7262 -0.0858 0.9201 0.3822 -0.0118 -0.0105 0.0223 0.854 0.756 -1.61 0.305 0.27 -0.575 0.285 0.252 -0.537 5 O 17 0.5919 0.291 0.7516 0.7324 -0.5835 -0.3509 0.3364 0.7582 -0.5585 -0.0105 -0.01 0.0204 0.756 0.722 -1.479 0.27 0.258 -0.528 0.252 0.241 -0.493 6 O 17 0.8782 -0.1882 -0.4396 -0.1731 0.7319 -0.6591 0.4458 0.6549 0.6102 -0.0011 -9.0E-4 0.0019 -0.141 -0.119 0.26 -0.05 -0.042 0.093 -0.047 -0.04 0.087 7 C 13 -0.4404 -0.2094 0.873 -0.6291 0.7657 -0.1338 0.6405 0.6082 0.469 -7.0E-4 -7.0E-4 0.0014 -0.392 -0.381 0.773 -0.14 -0.136 0.276 -0.131 -0.127 0.258 8 H 1 0.9162 -0.3894 -0.095 -0.195 -0.64 0.7432 0.3502 0.6624 0.6623 -6.0E-4 -6.0E-4 0.0012 -0.335 -0.295 0.631 -0.12 -0.105 0.225 -0.112 -0.099 0.21 9 H 1 0.8303 -0.5184 -0.2044 0.2948 0.72 -0.6283 0.4729 0.4614 0.7506 -0.0013 -0.001 0.0023 -0.703 -0.519 1.223 -0.251 -0.185 0.436 -0.235 -0.173 0.408 10 H 1 -0.6407 0.169 0.749 0.7495 -0.0743 0.6579 0.1668 0.9828 -0.0791 -7.0E-4 -5.0E-4 0.0013 -0.096 -0.072 0.168 -0.034 -0.026 0.06 -0.032 -0.024 0.056 11 C 13 -0.3393 0.1998 0.9192 0.9407 0.0687 0.3323 0.0033 0.9774 -0.2112 -7.0E-4 -7.0E-4 0.0014 -0.393 -0.359 0.752 -0.14 -0.128 0.268 -0.131 -0.12 0.251 12 H 1 -0.4367 -0.0503 0.8982 0.8994 -0.0449 0.4347 0.0185 0.9977 0.0649 -7.0E-4 -6.0E-4 0.0013 -0.399 -0.306 0.704 -0.142 -0.109 0.251 -0.133 -0.102 0.235 13 H 1 -0.6625 0.2654 0.7005 0.7137 -0.0602 0.6978 0.2274 0.9623 -0.1495 -7.0E-4 -6.0E-4 0.0012 -0.353 -0.296 0.649 -0.126 -0.106 0.231 -0.118 -0.099 0.216 14 H 1 -0.6197 0.7293 -0.2901 0.1498 0.4727 0.8684 0.7704 0.4946 -0.4022 -0.0013 -8.0E-4 0.0021 -0.178 -0.109 0.288 -0.064 -0.039 0.103 -0.059 -0.037 0.096 15 C 13 -0.5901 0.6635 -0.46 0.0025 0.5713 0.8208 0.8073 0.4832 -0.3388 -7.0E-4 -6.0E-4 0.0013 -0.377 -0.302 0.679 -0.135 -0.108 0.242 -0.126 -0.101 0.227 16 H 1 -0.4465 0.6621 -0.6018 0.0412 0.6871 0.7254 0.8938 0.2991 -0.334 -0.0016 -0.0011 0.0027 -0.843 -0.602 1.444 -0.301 -0.215 0.515 -0.281 -0.201 0.482 17 H 1 -0.6553 0.7552 0.0169 0.3875 0.3169 0.8657 0.6484 0.5738 -0.5003 -0.0013 -9.0E-4 0.0022 -0.689 -0.499 1.188 -0.246 -0.178 0.424 -0.23 -0.167 0.396 18 H 1 -0.3529 0.6178 0.7027 -0.0053 0.7497 -0.6618 0.9356 0.2372 0.2613 -0.0038 -0.0017 0.0055 -0.51 -0.23 0.74 -0.182 -0.082 0.264 -0.17 -0.077 0.247 19 C 13 -0.4326 0.27 0.8602 0.264 0.9502 -0.1654 0.8621 -0.1555 0.4824 -0.0025 -0.0015 0.0039 -0.332 -0.196 0.527 -0.118 -0.07 0.188 -0.111 -0.065 0.176 20 C 13 0.2108 0.8758 0.4343 0.1388 -0.4666 0.8735 0.9676 -0.1238 -0.2199 -0.0028 -0.0021 0.0048 -0.371 -0.279 0.65 -0.133 -0.099 0.232 -0.124 -0.093 0.217 21 C 13 -0.0176 0.9641 0.2649 -0.161 -0.2642 0.9509 0.9868 -0.0259 0.1599 -0.0013 -0.001 0.0022 -0.168 -0.128 0.297 -0.06 -0.046 0.106 -0.056 -0.043 0.099 22 C 13 -0.6038 0.452 0.6566 0.2418 0.8888 -0.3894 0.7595 0.0763 0.646 -0.0015 -0.0012 0.0027 -0.814 -0.631 1.445 -0.29 -0.225 0.516 -0.272 -0.211 0.482 23 H 1 0.2331 0.3236 0.917 0.1438 0.9212 -0.3616 0.9618 -0.2161 -0.1682 -0.0013 -9.0E-4 0.0021 -0.171 -0.116 0.287 -0.061 -0.041 0.102 -0.057 -0.039 0.096 24 C 13 -0.2339 0.7417 -0.6287 0.3963 0.6632 0.6349 0.8878 -0.1006 -0.449 -0.0036 -0.003 0.0066 -1.923 -1.613 3.536 -0.686 -0.575 1.262 -0.642 -0.538 1.18 25 H 1 -0.0599 0.0587 0.9965 0.171 0.9841 -0.0477 0.9835 -0.1675 0.069 -9.0E-4 -6.0E-4 0.0015 -0.123 -0.082 0.205 -0.044 -0.029 0.073 -0.041 -0.027 0.068 26 C 13 -0.2452 0.6191 0.7461 0.3671 0.7715 -0.5196 0.8973 -0.1465 0.4164 -6.0E-4 -5.0E-4 0.0011 -0.321 -0.283 0.604 -0.114 -0.101 0.215 -0.107 -0.094 0.201 27 H 1 0.1271 -0.449 0.8844 0.4209 0.8318 0.3618 0.8981 -0.3263 -0.2948 -9.0E-4 -8.0E-4 0.0017 -0.465 -0.424 0.89 -0.166 -0.151 0.318 -0.155 -0.142 0.297 28 H 1 -0.0382 0.0969 0.9946 0.3193 0.9443 -0.0798 0.9469 -0.3146 0.0671 -5.0E-4 -5.0E-4 0.001 -0.27 -0.245 0.515 -0.096 -0.088 0.184 -0.09 -0.082 0.172 29 H 1 -0.6111 0.6408 0.4647 0.2194 0.7011 -0.6784 0.7606 0.3126 0.5691 -0.0338 -0.0024 0.0362 -4.53 -0.322 4.852 -1.617 -0.115 1.731 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0.060493811 -0.017953100 0.002282418 -0.008266759 -0.000844318 0.023775621 -0.003903003 0.006753817 -0.003326305 0.000851875 -0.091364121 -0.013788216 0.100010223 0.032914105 0.010998159 -0.034742974 0.037956064 -0.003725530 -0.038504501 -0.005163372 0.002991743 0.002380356 0.001319513 0.000970114 -0.000465293 0.001267754 -0.000224402 -0.000363747 -0.000571927 -0.000411181 -0.000651182 0.100010223 0.018529924 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7605 0.7582 0.7579 0.7584 0.7583 0.7582 0.7582 0.7582 0.7582 0.7583 0.7583 0.7582 0.7584 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7580 0.7582 0.7582 0.7582 0.7583 0.7583 0.7583 0.7583 0.7584 0.7584 0.7583 0.7583 0.7583 0.7583 0.7583 0.7584 0.7584 0.7584 0.7584 0.7584 0.7584 open 1 1 1 -1249.30788213764 -1249.30788257624 -0.000000438610 -1249.30788260900 -0.000000032753 -1249.30788261024 -0.000000001241 -1249.30788261066 -0.000000000417 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NGot= 1572864000 LenX= 1572519122 LenY= 1572351400 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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1.94547 1.95450 1.95899 1.96797 1.97576 1.98069 1.99444 2.00828 2.01381 2.02257 2.04327 2.04715 2.05357 2.07031 2.08025 2.08804 2.09983 2.10123 2.11460 2.14791 2.14910 2.17338 2.19366 2.21102 2.23436 2.24405 2.24844 2.25067 2.25912 2.26378 2.29409 2.30387 2.33290 2.36998 2.38288 2.39136 2.39778 2.40417 2.40913 2.41627 2.43273 2.43815 2.44197 2.44461 2.45268 2.46261 2.47253 2.49863 2.53340 2.55768 2.60780 2.63839 2.66151 2.67882 2.70914 2.71841 2.72424 2.72732 2.73460 2.73822 2.74260 2.75032 2.75612 2.76285 2.77304 2.78043 2.81655 2.82040 2.82491 2.83463 2.84366 2.85726 2.89714 2.90139 2.91500 2.92403 2.93198 2.96652 2.98118 2.98770 2.99578 3.00273 3.01375 3.04049 3.05203 3.06650 3.07250 3.08124 3.09080 3.09176 3.12540 3.15183 3.16908 3.21604 3.22700 3.28638 3.31418 3.32101 3.32431 3.33586 3.37701 3.41729 3.45786 3.55596 3.71392 3.73371 3.77309 -77.35902 -19.30785 -19.30394 -19.30387 -19.28342 -19.21555 -10.39892 -10.37316 -10.36786 -10.36586 -10.34344 -10.29714 -10.29142 -10.29094 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0.51461 0.52030 0.52698 0.53122 0.53493 0.54846 0.54938 0.55518 0.55998 0.57526 0.58181 0.58638 0.58829 0.59458 0.60439 0.60666 0.61948 0.62507 0.64396 0.64896 0.66094 0.66484 0.67752 0.68312 0.69261 0.70009 0.70271 0.71176 0.71455 0.71632 0.72227 0.72552 0.72887 0.73372 0.73533 0.74202 0.74610 0.74855 0.75431 0.75660 0.75829 0.76129 0.76850 0.77550 0.77833 0.78539 0.78803 0.79659 0.80646 0.81227 0.81566 0.81817 0.82586 0.82917 0.83645 0.84597 0.85128 0.86113 0.86818 0.87908 0.89279 0.90604 0.90780 0.92286 0.95015 0.95780 0.96390 0.99172 1.02151 1.02825 1.03572 1.05055 1.06024 1.06626 1.08171 1.10232 1.11194 1.12466 1.13316 1.14386 1.15717 1.16757 1.18425 1.19180 1.19791 1.22353 1.23166 1.25879 1.26861 1.28887 1.30246 1.30714 1.33810 1.34585 1.34843 1.36202 1.36899 1.38374 1.39139 1.39680 1.41990 1.42084 1.43026 1.43504 1.45184 1.46345 1.48070 1.53284 1.53909 1.55539 1.56740 1.57835 1.58711 1.60208 1.60804 1.61169 1.62134 1.62845 1.63526 1.65059 1.67335 1.69160 1.69694 1.70102 1.72490 1.73384 1.74861 1.77442 1.78094 1.78540 1.79094 1.79917 1.80289 1.80933 1.82405 1.82509 1.82922 1.84429 1.85279 1.85639 1.86289 1.86666 1.87330 1.87468 1.88385 1.88519 1.89626 1.92001 1.92320 1.93060 1.93299 1.94094 1.95154 1.95522 1.96191 1.97116 1.98094 1.98384 1.99618 2.00952 2.01496 2.02370 2.04497 2.05238 2.05550 2.07104 2.08126 2.08839 2.10167 2.10387 2.11578 2.15131 2.15426 2.17797 2.19416 2.21200 2.23454 2.24514 2.25031 2.25148 2.26211 2.27068 2.29578 2.32663 2.33704 2.37613 2.38297 2.39208 2.39782 2.40529 2.40938 2.41704 2.43452 2.43839 2.44339 2.44492 2.45294 2.46305 2.47372 2.50077 2.53559 2.55913 2.61644 2.63902 2.66324 2.68158 2.71568 2.71852 2.72467 2.73059 2.73726 2.74267 2.74926 2.75343 2.75791 2.76619 2.77545 2.78305 2.81810 2.82376 2.82899 2.83625 2.84405 2.85747 2.89771 2.90244 2.91508 2.92702 2.93291 2.96939 2.98204 2.98894 2.99715 3.00538 3.01455 3.04064 3.05219 3.06685 3.07620 3.08138 3.09202 3.09476 3.12695 3.15192 3.16924 3.21694 3.23045 3.28897 3.32027 3.32366 3.32511 3.33601 3.37705 3.41756 3.45790 3.55871 3.71395 3.73537 3.77754 2-A. 1.19144219e+00 2.36422593e+00 5.49517770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0283 6.0093 1.3967 6.8726 -121.7742 -125.0452 -120.3583 -9.4066 -3.8897 -2.1699 0.6184 -2.6526 2.0342 -9.4066 -3.8897 -2.1699 1.1493 89.4767 10.2375 44.3203 80.2150 14.2677 1.1878 16.7319 -1.3477 -11.0166 -4352.7965 -3170.8456 -861.3804 -161.0214 -92.2543 -37.2121 -89.1853 -2.2880 -8.1955 -1323.2739 -842.6715 -649.1854 8.1819 -31.1494 44.5600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1249.3078826 0.758351 0. 0.750044 7.384E-9 3.731E-6 4.6553659,3.7852549,-8.4406208,2.1312045,0.8382742,2.0501658 C01 [X(C13H21B1O5P1)] 0.2819725 1.0742898 -2.4652508 -0.000007035 -0.000004568 0.000014722 -0.000000097 -0.000002712 0.000000443 0.000006051 0.000002132 -0.000010992 -0.000004478 -0.000005251 -0.000009444 0.000010401 -0.000006583 0.000004765 -0.000006150 0.000001640 0.000005706 -0.000009448 -0.000000504 -0.000005138 0.000001860 -0.000000780 -0.000000435 0.000001518 -0.000000805 0.000000324 0.000001881 0.000000198 0.000000676 0.000001689 0.000000588 0.000007692 0.000000409 0.000002123 0.000000650 0.000002340 0.000000715 -0.000001233 -0.000000090 -0.000000040 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0.000000536 -0.000001380 -0.000000163 277.9208609999999 AuxInfo=1/0/N:38,7,11,15,26,22,24,20,21,31,30,19,35,1,37,36,5,4,6,3/E:(2,3,4)(6,7)(8,9)(17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.4,15.1,20.4/rA:41nB4HP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHCC3HHHC3OO1CHHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;s1;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s1;s30;s30;s30;s31;s31;s35;s35;s36;s38;s38;s38;/rC:-.4341,-1.1214,1.9619;.7744,-1.3444,2.0418;-.3743,-.0205,.3952;-1.7851,.5369,-.1149;.4685,1.3346,.5505;.3459,-.6725,-.8937;1.7798,1.3405,1.1114;2.4494,.6857,.5334;2.1417,2.3736,1.0477;1.7522,1.0171,2.1627;-1.9088,1.4432,-1.2047;-2.9709,1.4754,-1.4742;-1.5704,2.4455,-.9067;-1.3198,1.0996,-2.068;.146,-2.0335,-1.2684;.6269,-2.1642,-2.2455;.604,-2.7117,-.5347;-.9247,-2.2739,-1.3495;-1.2847,-2.4633,1.6981;-.7155,-3.7286,1.9125;-2.6249,-2.4289,1.2754;-1.4405,-4.9034,1.7097;.3229,-3.7923,2.2508;-3.3574,-3.5969,1.0644;-3.1076,-1.4622,1.0989;-2.7654,-4.8414,1.2797;-.9694,-5.8729,1.8903;-4.397,-3.5365,.7321;-3.3362,-5.7589,1.1177;-.9646,-.1703,3.213;-.5306,-.8087,4.4662;-2.0632,-.1033,3.1693;-.549,.8469,3.1405;-1.1225,-1.6067,4.9201;.7472,-.5794,5.1016;1.4982,.3667,4.4742;1.1445,-1.1465,6.0994;2.7533,.6381,5.0615;3.3845,-.2629,5.0882;3.2267,1.4095,4.4412;2.6393,1.0057,6.0923; Gaussian 16 GINC-NODO02 CECILIA coments ES64L-G16RevC.02 117 C1[X(C13H21BO5P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.9208609999999 AuxInfo=1/0/N:38,7,11,15,26,22,24,20,21,31,30,19,35,1,37,36,5,4,6,3/E:(2,3,4)(6,7)(8,9)(17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.4,15.1,20.4/rA:41nB4HP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHCC3HHHC3OO1CHHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;s1;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s1;s30;s30;s30;s31;s31;s35;s35;s36;s38;s38;s38;/rC:-.4341,-1.1214,1.9619;.7744,-1.3444,2.0418;-.3743,-.0205,.3952;-1.7851,.5369,-.1149;.4685,1.3346,.5505;.3459,-.6725,-.8937;1.7798,1.3405,1.1114;2.4494,.6857,.5334;2.1417,2.3736,1.0477;1.7522,1.0171,2.1627;-1.9088,1.4432,-1.2047;-2.9709,1.4754,-1.4742;-1.5704,2.4455,-.9067;-1.3198,1.0996,-2.068;.146,-2.0335,-1.2684;.6269,-2.1642,-2.2455;.604,-2.7117,-.5347;-.9247,-2.2739,-1.3495;-1.2847,-2.4633,1.6981;-.7155,-3.7286,1.9125;-2.6249,-2.4289,1.2754;-1.4405,-4.9034,1.7097;.3229,-3.7923,2.2508;-3.3574,-3.5969,1.0644;-3.1076,-1.4622,1.0989;-2.7654,-4.8414,1.2797;-.9694,-5.8729,1.8903;-4.397,-3.5365,.7321;-3.3362,-5.7589,1.1177;-.9646,-.1703,3.213;-.5306,-.8087,4.4662;-2.0632,-.1033,3.1693;-.549,.8469,3.1405;-1.1225,-1.6067,4.9201;.7472,-.5794,5.1016;1.4982,.3667,4.4742;1.1445,-1.1465,6.0994;2.7533,.6381,5.0615;3.3845,-.2629,5.0882;3.2267,1.4095,4.4412;2.6393,1.0057,6.0923; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12 16 16 12 1 1 1 11.0093053 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 1 2.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8fos_COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 3 3 3 4 5 6 7 7 7 11 11 11 15 15 15 19 19 20 20 21 21 22 22 24 24 26 30 30 30 31 31 35 35 36 38 38 38 2 3 19 30 4 5 6 11 7 15 8 9 10 12 13 14 16 17 18 20 21 22 23 24 25 26 27 26 28 29 31 32 33 34 35 36 37 38 39 40 41 1.2316 1.9157 1.6105 1.6588 1.6004 1.6033 1.6141 1.4229 1.4262 1.4257 1.1005 1.0965 1.1004 1.0962 1.099 1.1001 1.0968 1.099 1.1004 1.4039 1.4057 1.3952 1.094 1.3948 1.0948 1.3944 1.093 1.3948 1.093 1.0926 1.4719 1.1016 1.1012 1.0923 1.4454 1.3611 1.2145 1.412 1.1004 1.0973 1.1003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 19 1 1 1 4 4 5 3 3 3 5 5 5 8 8 9 4 4 4 12 12 13 6 6 6 16 16 17 1 1 20 19 19 22 19 19 24 20 20 26 21 21 26 22 22 24 1 1 1 31 31 32 30 30 34 31 31 36 35 36 36 36 39 39 40 1 1 1 1 1 1 3 3 3 3 3 3 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 26 26 26 30 30 30 30 30 30 31 31 31 35 35 35 36 38 38 38 38 38 38 3 19 30 19 30 30 4 5 6 5 6 6 11 7 15 8 9 10 9 10 10 12 13 14 13 14 14 16 17 18 17 18 18 20 21 21 22 23 23 24 25 25 26 27 27 26 28 28 24 29 29 31 32 33 32 33 33 34 35 35 36 37 37 38 39 40 41 40 41 41 97.265 112.2143 111.6339 111.1848 107.2942 115.6224 115.6766 115.0183 115.7743 101.5332 106.2292 100.6149 122.8595 121.661 122.204 110.5161 106.5268 110.5728 109.2262 110.0125 109.9193 106.9276 110.2685 110.8326 109.7666 109.571 109.4394 106.6389 110.8055 111.3601 109.7897 109.5664 108.6591 120.7854 122.1671 117.0336 121.7346 118.9825 119.2826 121.7146 119.368 118.9159 120.076 119.9306 119.9932 120.0616 119.9459 119.9923 119.3765 120.3179 120.3049 107.4105 108.8969 111.055 110.7458 110.2128 108.519 120.7252 124.4784 114.3499 113.2934 125.1868 121.5185 115.6119 111.2589 106.4645 111.209 109.9921 108.0748 109.8434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 2 19 19 19 30 30 30 2 2 3 3 30 30 2 2 2 3 3 3 19 19 19 1 5 6 1 4 6 1 4 5 3 3 3 3 3 3 3 3 3 1 1 21 21 1 1 20 20 19 19 23 23 19 19 25 25 20 20 27 27 21 21 28 28 1 1 32 32 33 33 30 30 34 34 31 37 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 30 30 30 30 30 30 31 31 31 31 35 35 36 36 36 3 3 3 3 3 3 3 3 3 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 4 4 4 5 5 5 6 6 6 11 11 11 7 7 7 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 31 31 31 31 31 31 35 35 35 35 36 36 38 38 38 4 5 6 4 5 6 4 5 6 20 21 20 21 20 21 31 32 33 31 32 33 31 32 33 11 11 11 7 7 7 15 15 15 12 13 14 8 9 10 16 17 18 22 23 22 23 24 25 24 25 26 27 26 27 26 28 26 28 24 29 24 29 22 29 22 29 34 35 34 35 34 35 36 37 36 37 38 38 39 40 41 -179.9368 -61.9555 54.8582 62.7945 -179.2242 -62.4105 -64.536 53.4453 170.259 16.0256 -165.3732 123.7702 -57.6286 -113.582 65.0192 -53.0321 -173.0137 67.5465 -158.4567 81.5617 -37.8781 76.8563 -43.1253 -162.5651 175.4289 50.188 -54.5976 48.3624 174.0412 -76.7842 41.5958 -88.3214 166.2277 167.5443 -73.1655 48.1743 58.3898 176.9308 -63.6658 171.8482 -68.7079 52.3633 179.0191 -0.7754 0.3484 -179.4461 -179.2557 1.2101 -0.6048 179.861 0.1577 -179.7071 179.9516 0.0868 0.3554 -179.779 179.8917 -0.2427 -0.4228 179.8766 179.442 -0.2586 0.1718 179.8725 -179.6937 0.0069 -84.0431 87.8471 34.7552 -153.3546 154.8472 -33.2626 4.1718 -176.2516 176.5225 -3.9009 179.4803 -0.1139 59.9715 179.8077 -60.5643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00142 0.00283 0.00298 0.00318 0.00365 0.00381 0.00530 0.00633 0.00764 0.00894 0.01050 0.01271 0.01383 0.01795 0.01802 0.01848 0.02230 0.02512 0.02580 0.02620 0.02700 0.02921 0.03061 0.03170 0.03786 0.03918 0.04349 0.05544 0.05984 0.06454 0.06785 0.08264 0.08458 0.08496 0.08509 0.08527 0.08568 0.08659 0.08746 0.08973 0.10226 0.10570 0.10986 0.11536 0.11644 0.12053 0.12191 0.12229 0.12511 0.12796 0.12982 0.13147 0.13308 0.13323 0.13898 0.14351 0.14765 0.15581 0.16337 0.17941 0.18833 0.18966 0.18988 0.19057 0.19128 0.19247 0.19340 0.19372 0.19489 0.19512 0.20108 0.20284 0.21183 0.21366 0.24753 0.26378 0.26542 0.27567 0.28810 0.29440 0.33372 0.33719 0.33805 0.34042 0.34324 0.34341 0.34354 0.34572 0.34631 0.34691 0.35143 0.35208 0.35287 0.35405 0.35818 0.36030 0.36195 0.36227 0.36266 0.36439 0.36441 0.36580 0.36822 0.38964 0.39791 0.41824 0.42263 0.42496 0.42696 0.43859 0.45893 0.47573 0.48577 0.48837 0.52333 0.86976 Angle between quadratic step and forces= 76.27 degrees. 1 2 0.00062697 0.00000045 0.00000042 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.32731 3.62018 3.04334 3.13459 3.02428 3.02987 3.05021 2.68880 2.69521 2.69424 2.07955 2.07206 2.07937 2.07158 2.07686 2.07888 2.07266 2.07686 2.07949 2.65305 2.65644 2.63661 2.06728 2.63574 2.06882 2.63495 2.06543 2.63582 2.06556 2.06471 2.78142 2.08166 2.08097 2.06410 2.73144 2.57214 2.29502 2.66838 2.07938 2.07353 2.07932 1.69759 1.95851 1.94838 1.94054 1.87264 2.01799 2.01894 2.00745 2.02064 1.77209 1.85405 1.75606 2.14430 2.12339 2.13286 1.92887 1.85924 1.92986 1.90636 1.92008 1.91845 1.86624 1.92455 1.93439 1.91579 1.91237 1.91008 1.86120 1.93392 1.94360 1.91619 1.91229 1.89646 2.10810 2.13222 2.04262 2.12467 2.07664 2.08187 2.12432 2.08336 2.07547 2.09572 2.09318 2.09428 2.09547 2.09345 2.09426 2.08351 2.09994 2.09972 1.87467 1.90061 1.93828 1.93288 1.92358 1.89401 2.10705 2.17256 1.99578 1.97734 2.18492 2.12090 2.01781 1.94183 1.85816 1.94096 1.91972 1.88626 1.91713 -3.14049 -1.08133 0.95746 1.09597 -3.12805 -1.08927 -1.12637 0.93280 2.97158 0.27970 -2.88631 2.16020 -1.00581 -1.98238 1.13480 -0.92558 -3.01966 1.17891 -2.76559 1.42352 -0.66110 1.34140 -0.75268 -2.83730 3.06181 0.87595 -0.95291 0.84408 3.03759 -1.34014 0.72598 -1.54150 2.90122 2.92420 -1.27698 0.84080 1.01909 3.08803 -1.11118 2.99932 -1.19918 0.91391 3.12447 -0.01353 0.00608 -3.13193 -3.12860 0.02112 -0.01056 3.13917 0.00275 -3.13648 3.14075 0.00151 0.00620 -3.13774 3.13970 -0.00424 -0.00738 3.13944 3.13185 -0.00451 0.00300 3.13937 -3.13625 0.00012 -1.46683 1.53322 0.60659 -2.67654 2.70259 -0.58054 0.07281 -3.07617 3.08090 -0.06808 3.13252 -0.00199 1.04670 3.13824 -1.05705 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00008 -0.00003 -0.00003 -0.00005 0.00017 -0.00002 -0.00005 0.00008 0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00009 0.00009 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00014 0.00010 0.00010 0.00024 0.00020 0.00020 0.00008 0.00004 0.00004 0.00026 0.00034 0.00020 0.00027 0.00023 0.00030 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00042 -0.00036 -0.00034 0.00012 0.00008 0.00006 0.00015 0.00013 0.00012 0.00192 0.00194 0.00194 -0.00015 -0.00015 -0.00016 0.00011 0.00012 0.00013 0.00007 0.00006 0.00000 -0.00001 -0.00008 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00013 0.00011 0.00016 0.00014 0.00012 0.00010 -0.00006 -0.00003 -0.00007 -0.00005 -0.00001 -0.00004 0.00018 0.00018 0.00018 0.00001 0.00005 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00008 -0.00003 -0.00003 -0.00005 0.00017 -0.00002 -0.00005 0.00008 0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00009 0.00009 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00014 0.00010 0.00010 0.00024 0.00020 0.00020 0.00008 0.00004 0.00004 0.00026 0.00034 0.00020 0.00027 0.00023 0.00030 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00042 -0.00036 -0.00034 0.00012 0.00008 0.00006 0.00015 0.00013 0.00012 0.00192 0.00194 0.00194 -0.00015 -0.00015 -0.00016 0.00011 0.00012 0.00013 0.00007 0.00006 0.00000 -0.00001 -0.00008 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00013 0.00011 0.00016 0.00014 0.00012 0.00010 -0.00006 -0.00003 -0.00007 -0.00005 -0.00001 -0.00004 0.00018 0.00018 0.00018 2.32731 3.62024 3.04334 3.13458 3.02430 3.02986 3.05017 2.68879 2.69517 2.69422 2.07956 2.07206 2.07937 2.07157 2.07686 2.07889 2.07266 2.07686 2.07949 2.65307 2.65643 2.63660 2.06728 2.63576 2.06882 2.63496 2.06543 2.63581 2.06556 2.06471 2.78143 2.08167 2.08097 2.06410 2.73143 2.57214 2.29503 2.66838 2.07938 2.07353 2.07931 1.69758 1.95843 1.94834 1.94051 1.87258 2.01816 2.01892 2.00740 2.02072 1.77210 1.85404 1.75605 2.14429 2.12343 2.13290 1.92888 1.85925 1.92987 1.90634 1.92008 1.91844 1.86622 1.92460 1.93437 1.91579 1.91238 1.91006 1.86121 1.93394 1.94361 1.91618 1.91227 1.89645 2.10802 2.13231 2.04262 2.12467 2.07662 2.08189 2.12432 2.08337 2.07546 2.09572 2.09320 2.09427 2.09547 2.09345 2.09426 2.08352 2.09994 2.09972 1.87468 1.90063 1.93827 1.93287 1.92357 1.89399 2.10704 2.17259 1.99576 1.97735 2.18491 2.12090 2.01781 1.94183 1.85815 1.94096 1.91973 1.88626 1.91714 -3.14035 -1.08123 0.95756 1.09621 -3.12785 -1.08907 -1.12628 0.93284 2.97162 0.27996 -2.88597 2.16039 -1.00554 -1.98215 1.13510 -0.92559 -3.01967 1.17891 -2.76555 1.42356 -0.66104 1.34140 -0.75268 -2.83729 3.06139 0.87559 -0.95325 0.84421 3.03767 -1.34007 0.72614 -1.54137 2.90135 2.92612 -1.27504 0.84274 1.01895 3.08787 -1.11134 2.99943 -1.19906 0.91405 3.12454 -0.01348 0.00608 -3.13194 -3.12868 0.02106 -0.01057 3.13917 0.00276 -3.13649 3.14077 0.00152 0.00621 -3.13773 3.13970 -0.00424 -0.00738 3.13943 3.13186 -0.00451 0.00300 3.13937 -3.13625 0.00013 -1.46670 1.53333 0.60675 -2.67641 2.70272 -0.58044 0.07276 -3.07620 3.08082 -0.06813 3.13251 -0.00202 1.04688 3.13841 -1.05686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003882 0.000627 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.591247e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 409 A 389 A 389 659 409 80 79 1808.2238230828 41 41 41 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 -0.0327784747 0.000000 1.231558 0.000000 1.915719 2.404875 0.000000 2.981280 3.839481 1.600380 0.000000 2.972984 3.081275 1.603339 2.481525 0.000000 2.994062 3.041751 1.614100 2.571075 2.475774 0.000000 3.418483 3.014124 2.646785 3.854665 1.426245 3.182576 0.000000 3.690669 3.033469 2.913986 4.286461 2.084540 2.882100 1.100451 0.000000 4.436850 4.084211 3.533766 4.488304 2.031302 4.033946 1.096488 1.791079 0.000000 3.064892 2.558732 2.953419 4.234477 2.085163 3.764911 1.100355 1.802932 1.798662 0.000000 4.333501 5.050736 2.656456 1.422854 2.957042 3.107469 4.356668 4.752741 4.727048 4.992397 0.000000 4.998503 5.860069 3.531914 2.033356 3.993570 3.993890 5.410408 5.833820 5.771028 5.978687 1.096232 0.000000 4.716185 5.343642 3.034216 2.077450 2.741277 3.659795 4.064178 4.618374 4.195733 4.743546 1.099025 1.795682 0.000000 4.685896 5.220101 2.866405 2.085203 3.179634 2.700727 4.446819 4.598450 4.828285 5.229088 1.100097 1.794399 1.795223 0.000000 3.406325 3.439024 2.662874 3.415714 3.841464 1.425732 4.440326 3.993309 5.363722 4.864018 4.039076 4.697884 4.810267 3.550354 0.000000 4.462601 4.367420 3.545595 4.201525 4.481540 2.032539 4.988018 4.377907 5.807827 5.551510 4.530528 5.175403 5.279124 3.804388 1.096803 0.000000 3.136789 2.921763 3.010724 4.054292 4.191463 2.086552 4.529015 4.011080 5.543297 4.743217 4.901628 5.585141 5.609147 4.536319 1.099026 1.796403 0.000000 3.540319 3.905348 2.902550 3.188228 4.309548 2.094399 5.141400 4.867186 6.062024 5.507456 3.847844 4.273061 4.783840 3.471733 1.100416 1.795076 1.786793 0.000000 1.610466 2.368556 2.914348 3.540933 4.337554 3.547264 4.919772 5.021566 5.963074 4.642353 4.906778 5.331012 5.564373 5.184521 3.321371 4.392620 2.934985 3.074584 0.000000 2.622802 2.814481 4.021064 4.842414 5.375233 4.282704 5.706532 5.604037 6.793268 5.354800 6.155410 6.605932 6.840925 6.286672 3.705911 4.640971 2.960457 3.577832 1.403934 0.000000 2.642007 3.649532 3.411773 3.381387 4.925276 4.076219 5.799727 6.000005 6.770222 5.641015 4.653706 4.787822 5.443594 5.033122 3.782235 4.800071 3.712463 3.131234 1.405728 2.396061 0.000000 3.921636 4.205040 5.167868 5.748381 6.625687 5.279093 7.050799 6.910322 8.137798 6.741645 6.999428 7.291609 7.801759 7.093776 4.429633 5.236441 3.744412 4.066781 2.445061 1.395233 2.777510 0.000000 2.791113 2.498018 4.260989 5.364895 5.403465 4.429643 5.455894 5.246375 6.540184 5.018083 6.658204 7.243833 7.243221 6.729180 3.938142 4.791615 3.000946 4.101723 2.157809 1.093957 3.391156 2.153258 0.000000 3.934345 4.806391 4.705057 4.577238 6.262711 5.108906 7.125415 7.234796 8.117097 6.971613 5.714072 5.685274 6.602211 6.001826 4.490024 5.374258 4.362768 3.673597 2.445992 2.777819 1.394775 2.407867 3.871723 0.000000 2.829860 3.996608 3.169296 2.686741 4.572878 4.064567 5.634015 5.984442 6.501592 5.558412 3.896866 3.907588 4.653540 4.448482 4.064067 5.061999 4.243319 3.379096 2.164267 3.394188 1.094772 3.872166 4.303984 2.149552 0.000000 4.442786 5.033927 5.453515 5.641952 7.009475 5.637699 7.674846 7.635476 8.728649 7.450516 6.811946 6.894054 7.701090 6.970883 4.780527 5.576930 4.379603 4.110113 2.832488 2.416776 2.416605 1.394353 3.403100 1.394815 3.401257 0.000000 4.782101 4.855084 6.069648 6.765486 7.470683 6.043617 7.758773 7.519686 8.854042 7.413077 7.999225 8.326073 8.796600 8.025461 5.095333 5.779947 4.283683 4.842678 3.429586 2.159405 3.870442 1.092977 2.475659 3.400709 4.965118 2.159283 0.000000 4.800945 5.767513 5.353303 4.912417 6.887213 5.774152 7.879221 8.046119 8.819470 7.784229 5.894115 5.658719 6.816132 6.229308 5.186543 5.999058 5.224489 4.240759 3.430928 3.870841 2.159216 3.400706 4.964758 1.093047 2.469784 2.159747 4.306774 0.000000 5.535364 6.102352 6.497961 6.600096 8.069343 6.593502 8.750672 8.680271 9.805530 8.537970 7.700716 7.693225 8.632910 7.826477 5.630019 6.319679 5.247934 4.903790 3.925083 3.409028 3.408747 2.162421 4.305785 2.162699 4.302761 1.092596 2.492274 2.492540 0.000000 1.658756 2.403019 2.882842 3.499775 3.377453 4.339941 3.772422 4.423592 4.561655 3.145413 4.797036 5.357586 4.917440 5.443216 4.978787 6.025254 4.792141 5.024271 2.766853 3.796732 3.407716 4.988840 3.962680 4.699387 3.275836 5.366573 5.854056 5.409985 6.422407 0.000000 2.525650 2.805014 4.149535 4.936691 4.574343 5.432862 4.605693 5.155652 5.380952 3.721657 6.255414 6.816204 6.367019 6.852820 5.902860 6.944353 5.469720 6.010364 3.311926 3.883474 4.146371 5.019195 3.812970 5.228494 4.290274 5.604513 5.698616 6.027683 6.602100 1.471865 0.000000 2.269025 3.296055 3.248794 3.357535 3.915996 4.757745 4.592243 5.285275 5.321400 4.101910 4.641958 4.987814 4.832460 5.424898 5.319766 6.387786 5.257139 5.140733 2.887956 4.066809 3.051369 5.055593 4.488475 4.279148 2.687732 5.149112 6.010092 4.813874 6.149407 1.101567 2.128022 0.000000 2.297085 2.785714 2.884283 3.495929 2.825026 4.402742 3.127966 3.976520 3.734969 2.506017 4.591886 5.249368 4.469690 5.271294 5.312056 6.281524 5.244004 5.480883 3.684986 4.740359 4.303353 5.992270 4.803564 5.651993 4.005805 6.382143 6.848059 6.310445 7.449585 1.101202 2.121095 1.787923 0.000000 3.075755 3.457124 4.852825 5.512239 5.502297 6.068699 5.622779 6.103783 6.441493 4.769776 6.887197 7.335029 7.111384 7.496457 6.331522 7.397028 5.827188 6.308048 3.337851 3.703154 4.027025 4.612530 3.740480 4.880771 4.308436 5.139502 5.234836 5.655543 6.049697 2.236570 1.092275 2.492081 3.084825 0.000000 3.398141 3.154125 4.870328 5.905133 4.945016 6.009476 4.546886 5.036465 5.205644 3.492198 7.135479 7.828642 7.114815 7.648227 6.561447 7.517022 6.027847 6.876281 4.388820 4.714599 5.425118 5.915042 4.316289 6.500196 5.626757 6.716410 6.425026 7.368835 7.705368 2.581531 1.445416 3.443704 2.749631 2.141072 0.000000 3.501484 3.060792 4.504928 5.645275 4.170422 5.587736 3.512322 4.066486 4.022785 2.414619 6.709458 7.522342 6.533888 7.160964 6.369219 7.233185 5.946862 6.838041 4.843581 5.313612 5.920128 6.637155 4.860320 7.135416 5.995901 7.450338 7.190191 7.999470 8.494705 2.818540 2.344745 3.821969 2.490057 3.310761 1.361117 0.000000 4.428497 4.079238 6.009304 7.073418 6.115733 7.054494 5.609708 6.003275 6.237363 4.532901 8.329390 9.009407 8.328109 8.821800 7.487814 8.422593 6.837592 7.812687 5.196752 5.258956 6.254897 6.329716 4.742076 7.184886 6.571470 7.222793 6.672644 8.076340 8.134341 3.705672 2.363741 4.467992 3.949234 2.596485 1.214473 2.248537 0.000000 4.781585 4.118856 5.655980 6.884983 5.104375 6.555804 4.128550 4.538528 4.415556 3.090121 7.851707 8.728304 7.588200 8.223985 7.348676 8.109669 6.867162 7.944087 6.102180 6.404442 7.257158 7.715557 5.782367 8.441152 7.379940 8.647709 8.143001 9.343311 9.672451 4.230009 3.637558 5.227726 3.826112 4.481161 2.346941 1.412044 2.617246 0.000000 5.009279 4.154839 6.017583 7.378115 5.625419 6.721939 4.578314 4.745536 4.982105 3.586222 8.398226 9.299315 8.235571 8.671696 7.350422 8.062395 6.733828 8.003572 6.175417 6.237476 7.439212 7.498550 5.466384 8.529934 7.713595 8.560866 7.788168 9.499633 9.546610 4.736984 4.001606 5.777984 4.527391 4.706041 2.656202 2.081200 2.611649 1.100360 0.000000 5.094525 4.399377 5.601951 6.829171 4.769743 6.410560 3.631247 4.049512 3.690891 2.742161 7.632197 8.567729 7.258444 7.945847 7.344660 8.015098 6.972935 8.020810 6.547938 6.952354 7.680922 8.312356 6.347359 8.934043 7.716238 9.218116 8.783393 9.815310 10.271413 4.644411 4.363301 5.647053 4.032846 5.314316 3.246441 2.018938 3.690252 1.097263 1.800102 0.000000 5.570597 5.040604 6.526265 7.637101 5.960907 7.541988 5.065681 5.571348 5.250483 4.028512 8.609529 9.431211 8.293446 9.070574 8.344670 9.144250 7.866305 8.879119 6.836743 7.151169 7.919051 8.412416 6.568439 9.078809 8.003225 9.303795 8.831492 9.943479 10.305945 4.760387 3.998102 5.646932 4.347871 4.727567 2.659689 2.080568 2.620353 1.100326 1.781238 1.798436 0.000000 C13H21BO5P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.9208609999999 AuxInfo=1/0/N:38,7,11,15,26,22,24,20,21,31,30,19,35,1,37,36,5,4,6,3/E:(2,3,4)(6,7)(8,9)(17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.4,15.1,20.4/rA:41nB4HP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHCC3HHHC3OO1CHHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;s1;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s1;s30;s30;s30;s31;s31;s35;s35;s36;s38;s38;s38;/rC:-.049,-.2498,-.0409;-.6757,-.2207,1.0188;.5998,1.552,.0119;1.511,1.9974,-1.2261;-.5368,2.6827,-.0035;1.4133,1.9663,1.343;-1.6644,2.6227,.8678;-1.3388,2.5993,1.9187;-2.245,3.5356,.6899;-2.2791,1.7379,.6442;1.9945,3.3255,-1.3904;2.7581,3.2923,-2.1762;1.1766,3.9934,-1.6949;2.4423,3.6971,-.4568;2.3601,1.0949,1.957;2.8614,1.6771,2.7397;1.8578,.2255,2.404;3.1046,.7362,1.2305;1.1652,-1.307,-.0014;1.2233,-2.2977,.9916;2.1915,-1.3043,-.9621;2.2552,-3.236,1.0326;.4358,-2.3349,1.75;3.2305,-2.2341,-.9276;2.1824,-.5497,-1.7552;3.2669,-3.2045,.0736;2.2687,-3.9977,1.8163;4.0157,-2.2032,-1.6874;4.0778,-3.936,.1032;-1.0631,-.3706,-1.348;-1.9462,-1.5248,-1.115;-.458,-.5194,-2.2564;-1.66,.5464,-1.4717;-1.6209,-2.5364,-1.3678;-3.2024,-1.4632,-.4027;-3.5501,-.2003,-.0328;-3.9095,-2.417,-.1471;-4.7764,-.0822,.6573;-4.767,-.6656,1.5901;-4.9048,.984,.8829;-5.6158,-.4373,.0409; 0.3369427 0.2536550 0.1717224 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= 407 407 407 407 407 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1249.30788261075 -1249.30788261 1 0.7584 1.239248629072e+03 -6.543723770902e+03 2.246976214611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572519122 LenY= 1572351400 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. 0.7584 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12373 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= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.92D-14 1.00D-09 XBig12= 1.69D+02 3.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.92D-14 1.00D-09 XBig12= 1.84D+01 5.37D-01. 123 vectors produced by pass 2 Test12= 4.92D-14 1.00D-09 XBig12= 4.90D-01 2.09D-01. 123 vectors produced by pass 3 Test12= 4.92D-14 1.00D-09 XBig12= 1.02D-02 1.26D-02. 123 vectors produced by pass 4 Test12= 4.92D-14 1.00D-09 XBig12= 1.21D-04 1.24D-03. 123 vectors produced by pass 5 Test12= 4.92D-14 1.00D-09 XBig12= 9.86D-07 1.26D-04. 123 vectors produced by pass 6 Test12= 4.92D-14 1.00D-09 XBig12= 8.92D-09 8.51D-06. 58 vectors produced by pass 7 Test12= 4.92D-14 1.00D-09 XBig12= 7.30D-11 6.30D-07. 7 vectors produced by pass 8 Test12= 4.92D-14 1.00D-09 XBig12= 6.38D-13 4.16D-08. 3 vectors produced by pass 9 Test12= 4.92D-14 1.00D-09 XBig12= 6.57D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 929 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.39 Bohr**3. 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1.915 2.820 14 0.620 1.896 2.594 15 0.625 1.882 2.456 16 0.627 1.873 2.382 17 0.629 1.866 2.323 18 0.637 1.843 2.151 19 0.645 1.818 2.003 20 0.647 1.810 1.955 21 0.657 1.779 1.801 22 0.664 1.759 1.717 23 0.688 1.688 1.459 24 0.697 1.659 1.375 25 0.725 1.580 1.176 26 0.743 1.532 1.076 27 0.772 1.454 0.935 28 0.781 1.431 0.898 29 0.788 1.414 0.873 30 0.843 1.279 0.691 31 0.884 1.187 0.590 32 0.897 1.157 0.561 33 0.921 1.106 0.513 34 0.963 1.022 0.442 0.671713e+26 25.827183 59.469288 0.230554e+11 10.362772 23.861165 0.200000e+01 0.301030 0.693147 0.203342e+09 8.308226 19.130398 0.716399e+07 6.855155 15.784577 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0283 6.0093 1.3967 6.8726 -121.7742 -125.0451 -120.3584 -9.4066 -3.8897 -2.1699 0.6184 -2.6526 2.0342 -9.4066 -3.8897 -2.1699 1.1492 89.4766 10.2375 44.3202 80.2150 14.2678 1.1878 16.7319 -1.3476 -11.0166 -4352.7961 -3170.8455 -861.3803 -161.0211 -92.2543 -37.2120 -89.1854 -2.2880 -8.1955 -1323.2738 -842.6715 -649.1854 8.1818 -31.1494 44.5600 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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) 0 2-A -1249.3078826 0.758351 0. 0.750044 3.716E-9 3.721E-6 0.3347777 0.3582004 -1248.9496822 -1248.9487381 -1249.0292549 4.6553546,3.7852618,-8.4406164,2.1311979,0.8382796,2.0501617 C01 [X(C13H21B1O5P1)] 0.281975 1.0742877 -2.4652492 0.1795072 0.1749875 -0.1814687 0.1579296 0.3182889 0.1348288 -0.0442855 -0.0975979 0.4166049 -0.2822179 -0.0293525 0.0461305 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Gaussian 16 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 117 C1[X(C13H21BO5P)] 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 0 0 0 0 0 277.9208609999999 AuxInfo=1/0/N:38,7,11,15,26,22,24,20,21,31,30,19,35,1,37,36,5,4,6,3/E:(2,3,4)(6,7)(8,9)(17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.4,15.1,20.4/rA:41nB4HP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHCC3HHHC3OO1CHHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;s1;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s1;s30;s30;s30;s31;s31;s35;s35;s36;s38;s38;s38;/rC:-.4341,-1.1214,1.9619;.7744,-1.3444,2.0418;-.3743,-.0205,.3952;-1.7851,.5369,-.1149;.4685,1.3346,.5505;.3459,-.6725,-.8937;1.7798,1.3405,1.1114;2.4494,.6857,.5334;2.1417,2.3736,1.0477;1.7522,1.0171,2.1627;-1.9088,1.4432,-1.2047;-2.9709,1.4754,-1.4742;-1.5704,2.4455,-.9067;-1.3198,1.0996,-2.068;.146,-2.0335,-1.2684;.6269,-2.1642,-2.2455;.604,-2.7117,-.5347;-.9247,-2.2739,-1.3495;-1.2847,-2.4633,1.6981;-.7155,-3.7286,1.9125;-2.6249,-2.4289,1.2754;-1.4405,-4.9034,1.7097;.3229,-3.7923,2.2508;-3.3574,-3.5969,1.0644;-3.1076,-1.4622,1.0989;-2.7654,-4.8414,1.2797;-.9694,-5.8729,1.8903;-4.397,-3.5365,.7321;-3.3362,-5.7589,1.1177;-.9646,-.1703,3.213;-.5306,-.8087,4.4662;-2.0632,-.1033,3.1693;-.549,.8469,3.1405;-1.1225,-1.6067,4.9201;.7472,-.5794,5.1016;1.4982,.3667,4.4742;1.1445,-1.1465,6.0994;2.7533,.6381,5.0615;3.3845,-.2629,5.0882;3.2267,1.4095,4.4412;2.6393,1.0057,6.0923; chk=8fos_COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 11 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 1 1 1 12 16 16 12 1 1 1 11.0093053 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 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 1 1 1 0 0 0 0 1 1 1 2.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8fos_COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1047 A 925 A 925 1395 1047 80 79 1808.2238230828 41 41 41 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 -0.0327784747 0.000000 1.231558 0.000000 1.915719 2.404875 0.000000 2.981280 3.839481 1.600380 0.000000 2.972984 3.081275 1.603339 2.481525 0.000000 2.994062 3.041751 1.614100 2.571075 2.475774 0.000000 3.418483 3.014124 2.646785 3.854665 1.426245 3.182576 0.000000 3.690669 3.033469 2.913986 4.286461 2.084540 2.882100 1.100451 0.000000 4.436850 4.084211 3.533766 4.488304 2.031302 4.033946 1.096488 1.791079 0.000000 3.064892 2.558732 2.953419 4.234477 2.085163 3.764911 1.100355 1.802932 1.798662 0.000000 4.333501 5.050736 2.656456 1.422854 2.957042 3.107469 4.356668 4.752741 4.727048 4.992397 0.000000 4.998503 5.860069 3.531914 2.033356 3.993570 3.993890 5.410408 5.833820 5.771028 5.978687 1.096232 0.000000 4.716185 5.343642 3.034216 2.077450 2.741277 3.659795 4.064178 4.618374 4.195733 4.743546 1.099025 1.795682 0.000000 4.685896 5.220101 2.866405 2.085203 3.179634 2.700727 4.446819 4.598450 4.828285 5.229088 1.100097 1.794399 1.795223 0.000000 3.406325 3.439024 2.662874 3.415714 3.841464 1.425732 4.440326 3.993309 5.363722 4.864018 4.039076 4.697884 4.810267 3.550354 0.000000 4.462601 4.367420 3.545595 4.201525 4.481540 2.032539 4.988018 4.377907 5.807827 5.551510 4.530528 5.175403 5.279124 3.804388 1.096803 0.000000 3.136789 2.921763 3.010724 4.054292 4.191463 2.086552 4.529015 4.011080 5.543297 4.743217 4.901628 5.585141 5.609147 4.536319 1.099026 1.796403 0.000000 3.540319 3.905348 2.902550 3.188228 4.309548 2.094399 5.141400 4.867186 6.062024 5.507456 3.847844 4.273061 4.783840 3.471733 1.100416 1.795076 1.786793 0.000000 1.610466 2.368556 2.914348 3.540933 4.337554 3.547264 4.919772 5.021566 5.963074 4.642353 4.906778 5.331012 5.564373 5.184521 3.321371 4.392620 2.934985 3.074584 0.000000 2.622802 2.814481 4.021064 4.842414 5.375233 4.282704 5.706532 5.604037 6.793268 5.354800 6.155410 6.605932 6.840925 6.286672 3.705911 4.640971 2.960457 3.577832 1.403934 0.000000 2.642007 3.649532 3.411773 3.381387 4.925276 4.076219 5.799727 6.000005 6.770222 5.641015 4.653706 4.787822 5.443594 5.033122 3.782235 4.800071 3.712463 3.131234 1.405728 2.396061 0.000000 3.921636 4.205040 5.167868 5.748381 6.625687 5.279093 7.050799 6.910322 8.137798 6.741645 6.999428 7.291609 7.801759 7.093776 4.429633 5.236441 3.744412 4.066781 2.445061 1.395233 2.777510 0.000000 2.791113 2.498018 4.260989 5.364895 5.403465 4.429643 5.455894 5.246375 6.540184 5.018083 6.658204 7.243833 7.243221 6.729180 3.938142 4.791615 3.000946 4.101723 2.157809 1.093957 3.391156 2.153258 0.000000 3.934345 4.806391 4.705057 4.577238 6.262711 5.108906 7.125415 7.234796 8.117097 6.971613 5.714072 5.685274 6.602211 6.001826 4.490024 5.374258 4.362768 3.673597 2.445992 2.777819 1.394775 2.407867 3.871723 0.000000 2.829860 3.996608 3.169296 2.686741 4.572878 4.064567 5.634015 5.984442 6.501592 5.558412 3.896866 3.907588 4.653540 4.448482 4.064067 5.061999 4.243319 3.379096 2.164267 3.394188 1.094772 3.872166 4.303984 2.149552 0.000000 4.442786 5.033927 5.453515 5.641952 7.009475 5.637699 7.674846 7.635476 8.728649 7.450516 6.811946 6.894054 7.701090 6.970883 4.780527 5.576930 4.379603 4.110113 2.832488 2.416776 2.416605 1.394353 3.403100 1.394815 3.401257 0.000000 4.782101 4.855084 6.069648 6.765486 7.470683 6.043617 7.758773 7.519686 8.854042 7.413077 7.999225 8.326073 8.796600 8.025461 5.095333 5.779947 4.283683 4.842678 3.429586 2.159405 3.870442 1.092977 2.475659 3.400709 4.965118 2.159283 0.000000 4.800945 5.767513 5.353303 4.912417 6.887213 5.774152 7.879221 8.046119 8.819470 7.784229 5.894115 5.658719 6.816132 6.229308 5.186543 5.999058 5.224489 4.240759 3.430928 3.870841 2.159216 3.400706 4.964758 1.093047 2.469784 2.159747 4.306774 0.000000 5.535364 6.102352 6.497961 6.600096 8.069343 6.593502 8.750672 8.680271 9.805530 8.537970 7.700716 7.693225 8.632910 7.826477 5.630019 6.319679 5.247934 4.903790 3.925083 3.409028 3.408747 2.162421 4.305785 2.162699 4.302761 1.092596 2.492274 2.492540 0.000000 1.658756 2.403019 2.882842 3.499775 3.377453 4.339941 3.772422 4.423592 4.561655 3.145413 4.797036 5.357586 4.917440 5.443216 4.978787 6.025254 4.792141 5.024271 2.766853 3.796732 3.407716 4.988840 3.962680 4.699387 3.275836 5.366573 5.854056 5.409985 6.422407 0.000000 2.525650 2.805014 4.149535 4.936691 4.574343 5.432862 4.605693 5.155652 5.380952 3.721657 6.255414 6.816204 6.367019 6.852820 5.902860 6.944353 5.469720 6.010364 3.311926 3.883474 4.146371 5.019195 3.812970 5.228494 4.290274 5.604513 5.698616 6.027683 6.602100 1.471865 0.000000 2.269025 3.296055 3.248794 3.357535 3.915996 4.757745 4.592243 5.285275 5.321400 4.101910 4.641958 4.987814 4.832460 5.424898 5.319766 6.387786 5.257139 5.140733 2.887956 4.066809 3.051369 5.055593 4.488475 4.279148 2.687732 5.149112 6.010092 4.813874 6.149407 1.101567 2.128022 0.000000 2.297085 2.785714 2.884283 3.495929 2.825026 4.402742 3.127966 3.976520 3.734969 2.506017 4.591886 5.249368 4.469690 5.271294 5.312056 6.281524 5.244004 5.480883 3.684986 4.740359 4.303353 5.992270 4.803564 5.651993 4.005805 6.382143 6.848059 6.310445 7.449585 1.101202 2.121095 1.787923 0.000000 3.075755 3.457124 4.852825 5.512239 5.502297 6.068699 5.622779 6.103783 6.441493 4.769776 6.887197 7.335029 7.111384 7.496457 6.331522 7.397028 5.827188 6.308048 3.337851 3.703154 4.027025 4.612530 3.740480 4.880771 4.308436 5.139502 5.234836 5.655543 6.049697 2.236570 1.092275 2.492081 3.084825 0.000000 3.398141 3.154125 4.870328 5.905133 4.945016 6.009476 4.546886 5.036465 5.205644 3.492198 7.135479 7.828642 7.114815 7.648227 6.561447 7.517022 6.027847 6.876281 4.388820 4.714599 5.425118 5.915042 4.316289 6.500196 5.626757 6.716410 6.425026 7.368835 7.705368 2.581531 1.445416 3.443704 2.749631 2.141072 0.000000 3.501484 3.060792 4.504928 5.645275 4.170422 5.587736 3.512322 4.066486 4.022785 2.414619 6.709458 7.522342 6.533888 7.160964 6.369219 7.233185 5.946862 6.838041 4.843581 5.313612 5.920128 6.637155 4.860320 7.135416 5.995901 7.450338 7.190191 7.999470 8.494705 2.818540 2.344745 3.821969 2.490057 3.310761 1.361117 0.000000 4.428497 4.079238 6.009304 7.073418 6.115733 7.054494 5.609708 6.003275 6.237363 4.532901 8.329390 9.009407 8.328109 8.821800 7.487814 8.422593 6.837592 7.812687 5.196752 5.258956 6.254897 6.329716 4.742076 7.184886 6.571470 7.222793 6.672644 8.076340 8.134341 3.705672 2.363741 4.467992 3.949234 2.596485 1.214473 2.248537 0.000000 4.781585 4.118856 5.655980 6.884983 5.104375 6.555804 4.128550 4.538528 4.415556 3.090121 7.851707 8.728304 7.588200 8.223985 7.348676 8.109669 6.867162 7.944087 6.102180 6.404442 7.257158 7.715557 5.782367 8.441152 7.379940 8.647709 8.143001 9.343311 9.672451 4.230009 3.637558 5.227726 3.826112 4.481161 2.346941 1.412044 2.617246 0.000000 5.009279 4.154839 6.017583 7.378115 5.625419 6.721939 4.578314 4.745536 4.982105 3.586222 8.398226 9.299315 8.235571 8.671696 7.350422 8.062395 6.733828 8.003572 6.175417 6.237476 7.439212 7.498550 5.466384 8.529934 7.713595 8.560866 7.788168 9.499633 9.546610 4.736984 4.001606 5.777984 4.527391 4.706041 2.656202 2.081200 2.611649 1.100360 0.000000 5.094525 4.399377 5.601951 6.829171 4.769743 6.410560 3.631247 4.049512 3.690891 2.742161 7.632197 8.567729 7.258444 7.945847 7.344660 8.015098 6.972935 8.020810 6.547938 6.952354 7.680922 8.312356 6.347359 8.934043 7.716238 9.218116 8.783393 9.815310 10.271413 4.644411 4.363301 5.647053 4.032846 5.314316 3.246441 2.018938 3.690252 1.097263 1.800102 0.000000 5.570597 5.040604 6.526265 7.637101 5.960907 7.541988 5.065681 5.571348 5.250483 4.028512 8.609529 9.431211 8.293446 9.070574 8.344670 9.144250 7.866305 8.879119 6.836743 7.151169 7.919051 8.412416 6.568439 9.078809 8.003225 9.303795 8.831492 9.943479 10.305945 4.760387 3.998102 5.646932 4.347871 4.727567 2.659689 2.080568 2.620353 1.100326 1.781238 1.798436 0.000000 C13H21BO5P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.9208609999999 AuxInfo=1/0/N:38,7,11,15,26,22,24,20,21,31,30,19,35,1,37,36,5,4,6,3/E:(2,3,4)(6,7)(8,9)(17,18,19)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.4,15.1,20.4/rA:41nB4HP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHCC3HHHC3OO1CHHH/rB:s1;s1;s3;s3;s3;s5;s7;s7;s7;s4;s11;s11;s11;s6;s15;s15;s15;s1;s19;s19;s20;s20;s21;s21;s22s24;s22;s24;s26;s1;s30;s30;s30;s31;s31;s35;s35;s36;s38;s38;s38;/rC:-.049,-.2498,-.0409;-.6757,-.2207,1.0188;.5998,1.552,.0119;1.511,1.9974,-1.2261;-.5368,2.6827,-.0035;1.4133,1.9663,1.343;-1.6644,2.6227,.8678;-1.3388,2.5993,1.9187;-2.245,3.5356,.6899;-2.2791,1.7379,.6442;1.9945,3.3255,-1.3904;2.7581,3.2923,-2.1762;1.1766,3.9934,-1.6949;2.4423,3.6971,-.4568;2.3601,1.0949,1.957;2.8614,1.6771,2.7397;1.8578,.2255,2.404;3.1046,.7362,1.2305;1.1652,-1.307,-.0014;1.2233,-2.2977,.9916;2.1915,-1.3043,-.9621;2.2552,-3.236,1.0326;.4358,-2.3349,1.75;3.2305,-2.2341,-.9276;2.1824,-.5497,-1.7552;3.2669,-3.2045,.0736;2.2687,-3.9977,1.8163;4.0157,-2.2032,-1.6874;4.0778,-3.936,.1032;-1.0631,-.3706,-1.348;-1.9462,-1.5248,-1.115;-.458,-.5194,-2.2564;-1.66,.5464,-1.4717;-1.6209,-2.5364,-1.3678;-3.2024,-1.4632,-.4027;-3.5501,-.2003,-.0328;-3.9095,-2.417,-.1471;-4.7764,-.0822,.6573;-4.767,-.6656,1.5901;-4.9048,.984,.8829;-5.6158,-.4373,.0409; 0.3369427 0.2536550 0.1717224 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= 1038 1038 1038 1038 1038 MxSgAt= 41 MxSgA2= 41. 1 open 1 1 1 -1249.94452673027 -1250.19917107070 -0.254644340434 -1250.46312892178 -0.263957851073 -1250.46349156160 -0.000362639822 -1250.46353506620 -0.000043504601 -1250.46355807581 -0.000023009611 -1250.46355921668 -0.000001140873 -1250.46355953358 -0.000000316895 -1250.46355962162 -0.000000088046 -1250.46355965779 -0.000000036164 -1250.46355966965 -0.000000011865 -1250.46355967120 -0.000000001543 -1250.46355967157 -0.000000000373 -1250.46355967163 -0.000000000059 -1250.46355967 14 0.7581 1.245007522124e+03 -6.551744413112e+03 2.248082286708e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570649082 LenY= 1569551826 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 B H P O O O C H H H C H H H C H H H C C C C H C H C H H H C C H H H C O O C H H H 11 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 1 1 1 13 17 17 13 1 1 1 0.05395 0.00009 0.03982 0.00274 -0.00022 0.00404 -0.00005 -0.00000 0.00001 0.00000 0.00012 -0.00000 0.00001 -0.00001 0.00017 -0.00001 -0.00001 -0.00000 -0.00280 0.00101 0.00012 -0.00013 0.00001 -0.00023 -0.00003 0.00014 0.00001 0.00001 -0.00003 -0.02082 0.04844 0.00716 0.00723 -0.01132 -0.03781 -0.00473 0.02153 -0.00134 0.00093 -0.00000 0.00101 77.38417 0.41186 72.11875 -1.66105 0.13476 -2.44677 -0.05334 -0.01385 0.02734 0.00212 0.13603 -0.00022 0.02288 -0.03197 0.19556 -0.04580 -0.04543 -0.01226 -3.14543 1.14100 0.13737 -0.14360 0.06038 -0.26396 -0.14986 0.15239 0.02637 0.03032 -0.13924 -23.41020 54.45218 32.02332 32.30421 -50.59880 -42.50907 2.86762 -13.05402 -1.51001 4.14509 -0.00173 4.51852 27.61259 0.14696 25.73376 -0.59271 0.04809 -0.87307 -0.01903 -0.00494 0.00976 0.00075 0.04854 -0.00008 0.00816 -0.01141 0.06978 -0.01634 -0.01621 -0.00437 -1.12237 0.40714 0.04902 -0.05124 0.02154 -0.09419 -0.05347 0.05438 0.00941 0.01082 -0.04968 -8.35334 19.42989 11.42672 11.52695 -18.05491 -15.16829 1.02324 -4.65800 -0.53881 1.47907 -0.00062 1.61232 25.81258 0.13738 24.05622 -0.55407 0.04495 -0.81616 -0.01779 -0.00462 0.00912 0.00071 0.04538 -0.00007 0.00763 -0.01066 0.06523 -0.01528 -0.01515 -0.00409 -1.04920 0.38060 0.04582 -0.04790 0.02014 -0.08805 -0.04999 0.05083 0.00880 0.01011 -0.04645 -7.80880 18.16329 10.68183 10.77553 -16.87794 -14.17950 0.95654 -4.35435 -0.50368 1.38265 -0.00058 1.50722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 0.011612 -0.004260 -0.020611 -0.001850 0.000320 -0.007820 -0.001225 -0.000859 -0.000807 -0.001927 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4.46904 4.47808 4.50057 4.51651 4.53387 4.54646 4.55918 4.57312 4.57801 4.58646 4.60257 4.60864 4.61555 4.61891 4.62651 4.62905 4.63749 4.65269 4.66007 4.66703 4.67242 4.68781 4.69172 4.70981 4.71248 4.72627 4.74291 4.75825 4.79042 4.79766 4.82376 4.83130 4.83881 4.85380 4.85635 4.86840 4.87492 4.87864 4.88196 4.88805 4.92085 4.94442 4.95206 4.96012 4.96963 4.97637 4.98319 4.99619 4.99988 5.00615 5.01610 5.02009 5.04016 5.05206 5.05622 5.06446 5.07012 5.08256 5.09057 5.09367 5.09817 5.10854 5.11807 5.12647 5.12706 5.14998 5.16232 5.17189 5.18916 5.20756 5.21775 5.22636 5.27030 5.27726 5.28529 5.29371 5.29909 5.30765 5.31532 5.32895 5.33526 5.34388 5.34908 5.35163 5.35553 5.35717 5.36616 5.37529 5.38438 5.39380 5.39854 5.41819 5.42163 5.42354 5.42739 5.44424 5.45904 5.46802 5.50508 5.52454 5.53671 5.54754 5.54909 5.55378 5.56190 5.57129 5.58286 5.60082 5.60649 5.61482 5.62763 5.63199 5.64050 5.65577 5.66329 5.66961 5.68335 5.69850 5.70404 5.70599 5.71523 5.73496 5.78320 5.79524 5.80991 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 CECILIA 2025-07-15T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1250.4635597 S2=0.758127 S2-1=0. S2A=0.750045 RMSD=6.967e-09 Dipole=0.1867373,1.0995297,-2.5273379 Quadrupole=4.9545151,4.3728732,-9.3273883,2.0798751,0.1922921,1.8582676 PG=C01 [X(C13H21B1O5P1)] 0 -0.4341487794 -1.1214284183 1.9618538182 0 0.7744231332 -1.344373928 2.0417557507 0 -0.3743480216 -0.020476072 0.3952311328 0 -1.7851477442 0.5368714 -0.1148919095 0 0.4684741128 1.3345994195 0.5505298541 0 0.3458636229 -0.6725090098 -0.8937480533 0 1.7798173311 1.3404860074 1.111350104 0 2.4493843235 0.6857474519 0.5334309835 0 2.1416527406 2.3735916817 1.0476765727 0 1.7521627516 1.0170866687 2.1627438322 0 -1.9087732112 1.4432070784 -1.2047472293 0 -2.9708801583 1.4753769791 -1.4742236266 0 -1.5704188945 2.4454706148 -0.9066858263 0 -1.3198001697 1.0996405135 -2.0680465895 0 0.1460402548 -2.033548127 -1.2683891399 0 0.626850731 -2.1641657231 -2.2454955076 0 0.60400426 -2.7116645016 -0.5347097709 0 -0.9247465218 -2.2738669804 -1.3494994784 0 -1.2846944752 -2.4632876935 1.6980606925 0 -0.715523888 -3.7286268891 1.9125216225 0 -2.6249280087 -2.4288834329 1.2753770052 0 -1.4404683648 -4.9033534139 1.7096731005 0 0.3228805742 -3.7923376512 2.2507514195 0 -3.3574216886 -3.5969329444 1.0643986022 0 -3.1075913143 -1.4622277921 1.0989123499 0 -2.7654251186 -4.8413973008 1.2797061797 0 -0.969425048 -5.8729381127 1.8902878469 0 -4.3969923011 -3.536535599 0.7321381357 0 -3.3361706149 -5.7588717366 1.1176716196 0 -0.964580181 -0.1702796765 3.2130254858 0 -0.53064107 -0.808720184 4.4662120204 0 -2.0632377768 -0.1032834992 3.1692991906 0 -0.5489760813 0.8468993898 3.1404552021 0 -1.122491321 -1.6067218003 4.9200530759 0 0.7472223104 -0.5793914062 5.101586854 0 1.4981898295 0.3666990844 4.4742106088 0 1.1444836289 -1.1464855215 6.0993508646 0 2.753299429 0.63805804 5.0615212183 0 3.3844665933 -0.2628913866 5.0881884455 0 3.2266600459 1.409489398 4.4411912152 0 2.6393041402 1.0056559134 6.0923437679