Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 61 62 308 (5D, 7F) def2SVP 87 87 C1[X(C10H14BN4O2)] C1[X(C10H14BN4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 218.9436 0 2 AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-2.4346,.9869,-.5213;-1.4801,1.3277,.3723;-.5758,.2553,1.0021;-1.0744,-1.1648,.7563;-1.9884,-1.3529,-.1237;-2.6797,-.3113,-.8641;.9353,.2053,.32;1.8475,1.1179,-.0499;3.0124,.5098,-.4866;2.8017,-.8291,-.3761;1.5247,-.9754,.1171;-3.0329,1.8006,-.9486;-1.538,2.2634,.7495;-2.3126,-2.391,-.3334;-3.4545,-.56,-1.5892;1.6726,2.114,-.0179;3.8751,1.0683,-.8357;3.4491,-1.6683,-.6091;.9624,-1.8084,.32;-.4555,.7458,2.6813;-1.4975,.4358,2.7775;.3052,-.0286,2.8023;-.1138,2.0653,2.7231;.9311,2.3755,2.6522;-1.0831,3.1229,2.4578;-2.2924,2.9072,2.9879;-.849,4.0952,1.7534;-3.3185,3.8061,2.6124;-3.5176,3.7415,1.5318;-4.2105,3.5052,3.1736;-3.0469,4.8427,2.8573; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=79_COOME_p.log chk=79_COOME_p.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 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 0 1 1 0 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 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 20 20 20 23 23 25 25 26 28 28 28 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 21 22 23 24 25 26 27 28 29 30 31 1.3512 1.3648 1.0967 1.5377 1.0105 1.5251 1.6587 1.7536 1.2826 1.4529 1.1076 1.09 1.3423 1.3351 1.3848 1.0118 1.3599 1.0854 1.3767 1.0852 1.0253 1.0914 1.0923 1.3637 1.0922 1.459 1.3379 1.2232 1.4149 1.1007 1.096 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 3 3 3 21 21 22 20 20 24 23 23 26 25 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 20 20 20 20 20 23 23 23 25 25 25 26 28 28 28 28 28 28 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 21 22 23 22 23 23 24 25 25 26 27 27 28 29 30 31 30 31 31 122.2004 117.123 120.6572 120.6874 116.1017 121.7761 113.0278 112.8566 103.7366 101.744 115.9246 109.8589 118.6868 125.7013 118.416 115.8622 117.9351 120.7817 120.9068 135.3896 119.4261 105.0377 111.0975 122.9022 125.9926 106.0471 122.9638 130.9886 106.1073 130.6525 123.2398 111.7102 116.5126 131.7485 86.5251 87.4523 108.4906 116.9874 120.7579 120.5384 120.8313 121.963 114.7046 114.3048 123.6244 121.9604 116.6071 110.7563 106.2552 111.1533 109.833 108.5912 110.2417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 12 2 2 12 12 1 1 1 13 13 13 2 7 20 2 2 4 4 20 20 2 2 2 4 4 4 7 7 7 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 8 8 17 17 9 9 18 18 3 3 21 21 22 22 20 20 24 24 23 27 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 20 20 23 23 23 23 25 25 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 23 23 23 23 23 23 25 25 25 25 26 26 28 28 28 3 13 3 13 5 15 5 15 4 7 20 4 7 20 5 5 5 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 11 18 11 18 7 19 7 19 24 25 24 25 24 25 26 27 26 27 28 28 29 30 31 2.7694 -163.7998 -178.8265 14.6043 7.0873 -179.8934 -171.2615 1.7578 -12.7084 102.0742 -139.0738 153.0885 -92.1289 26.7231 13.328 -107.9671 132.8993 44.2011 -140.9503 165.6151 -19.5363 -71.0277 103.8208 71.1718 -171.5841 -50.1562 -53.3405 63.9036 -174.6685 -167.9352 -50.6911 70.7368 -4.6309 177.0902 -6.3227 -179.3329 171.9951 -1.015 175.373 -5.5868 0.0178 179.058 -176.1893 5.5302 0.0671 -178.2135 -0.0944 179.6866 -179.0984 0.6825 0.1282 179.9175 -179.6283 0.161 -0.126 177.8115 -179.9349 -1.9973 -84.3889 76.7186 178.4508 -20.4417 13.8248 174.9323 40.4592 -135.7816 -157.3619 26.3972 -171.6984 4.6123 63.3713 -177.3906 -57.4405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 325 A 308 A 523 325 1210.6144864325 31 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 31 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00520 0.00693 0.01031 0.01161 0.01507 0.01562 0.01811 0.01906 0.01986 0.02039 0.02192 0.02300 0.02380 0.02447 0.02515 0.02662 0.02735 0.03263 0.04550 0.05100 0.05432 0.05722 0.06535 0.06896 0.07305 0.08045 0.08326 0.10161 0.10562 0.10666 0.13318 0.14731 0.14956 0.15582 0.15699 0.15766 0.15920 0.15980 0.15998 0.16003 0.16023 0.16068 0.16102 0.16733 0.19604 0.20060 0.20805 0.21583 0.22113 0.22459 0.23586 0.24615 0.25256 0.26621 0.28184 0.30834 0.32856 0.33455 0.33641 0.33823 0.34061 0.34156 0.34544 0.34561 0.34657 0.34824 0.35362 0.35373 0.36761 0.38618 0.42924 0.42941 0.43190 0.45936 0.46997 0.47566 0.48454 0.49676 0.50413 0.52533 0.55757 0.56462 0.62427 0.70081 0.78392 0.95962 -2.47703638e-07 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 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 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 2.55003 2.58538 2.06999 2.89389 1.90996 2.85335 3.09199 3.26804 2.42910 2.73706 2.08900 2.05922 2.53609 2.51954 2.60696 1.95354 2.57524 2.05113 2.59887 2.05065 1.93952 2.08019 2.07680 2.74455 2.06784 2.72830 2.53003 2.32942 2.66996 2.08140 2.07098 2.07815 2.12084 2.05049 2.11109 2.05874 2.03946 2.17031 1.93821 1.93283 1.91434 1.83678 1.92326 1.91729 2.04539 2.17560 2.07195 2.03282 2.04639 2.10599 2.11392 2.35292 2.08067 1.84959 1.92376 2.14383 2.21282 1.86174 2.13881 2.28263 1.84906 2.28364 2.15048 1.94063 2.03113 2.31115 1.79737 1.89284 1.87453 1.92391 1.99859 1.96547 2.07112 2.14339 1.97256 2.00818 2.15410 2.11905 2.03866 1.94138 1.85557 1.94195 1.91812 1.88524 1.92189 -0.26762 3.04910 2.91564 -0.05083 -0.16710 -3.11450 2.93139 -0.01601 0.60791 2.64206 -1.52212 -2.72309 -0.68894 1.43006 -0.53639 -2.62871 1.58844 1.03574 -2.11079 3.13161 -0.01492 -1.08152 2.05513 0.72538 2.76411 -1.39042 -1.41355 0.62518 2.75383 2.85370 -1.39075 0.73790 0.14158 -3.08354 0.24405 -3.09266 -2.81570 0.13077 3.13333 0.06679 -0.00378 -3.07031 -3.13411 -0.01492 0.00384 3.12303 0.00235 -3.13677 3.06518 -0.07393 0.00003 -3.14047 3.13887 -0.00164 -0.00243 -3.11684 3.13818 0.02377 -1.55252 1.09979 2.74656 -0.88432 0.53020 -3.10067 0.82690 -2.24986 -2.77929 0.42713 -3.04450 0.03369 1.04389 3.13163 -1.05893 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00007 0.00001 -0.00004 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00006 0.00000 0.00008 0.00002 -0.00006 0.00017 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00005 -0.00009 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00006 0.00004 -0.00017 -0.00001 -0.00014 0.00006 0.00018 0.00004 -0.00014 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00006 0.00008 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00006 -0.00013 -0.00004 0.00005 -0.00003 0.00019 -0.00007 0.00001 0.00004 -0.00005 0.00014 -0.00011 -0.00003 -0.00008 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00050 -0.00004 0.00044 -0.00005 0.00002 0.00001 0.00009 0.00002 0.00015 -0.00007 -0.00046 -0.00034 -0.00055 -0.00003 0.00003 0.00007 -0.00003 -0.00019 -0.00000 -0.00016 0.00008 -0.00008 0.00004 -0.00008 -0.00015 -0.00002 -0.00014 -0.00021 -0.00018 -0.00030 -0.00037 -0.00003 -0.00004 0.00007 -0.00000 0.00008 0.00000 0.00019 0.00010 0.00033 0.00025 -0.00008 -0.00009 -0.00020 -0.00021 -0.00035 -0.00042 -0.00025 -0.00032 0.00021 -0.00010 0.00029 -0.00002 -0.00002 0.00000 0.00027 0.00029 -0.00020 -0.00017 -0.00017 -0.00015 -0.00025 -0.00022 -0.00008 -0.00002 -0.00005 0.00002 -0.00035 -0.00042 -0.00002 0.00001 0.00002 -0.00002 -0.00009 -0.00001 -0.00007 -0.00004 0.00009 -0.00013 -0.00024 -0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00011 0.00010 0.00001 0.00008 0.00002 -0.00017 -0.00003 0.00009 -0.00005 0.00001 0.00004 -0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00010 -0.00008 0.00017 -0.00008 0.00017 -0.00002 -0.00028 0.00007 0.00006 -0.00010 0.00007 -0.00015 0.00012 0.00003 0.00013 -0.00001 -0.00006 0.00001 0.00002 0.00002 0.00002 -0.00023 -0.00015 -0.00009 -0.00002 0.00019 0.00005 0.00006 -0.00009 0.00010 -0.00006 0.00011 -0.00000 -0.00016 0.00001 0.00007 0.00007 0.00008 0.00042 0.00015 0.00037 0.00011 0.00029 0.00002 0.00004 0.00006 0.00019 0.00003 0.00005 0.00018 0.00020 0.00022 0.00036 -0.00009 0.00010 -0.00004 0.00011 -0.00023 -0.00008 -0.00032 -0.00030 -0.00008 -0.00006 0.00027 0.00020 0.00008 0.00000 0.00006 0.00026 0.00002 0.00022 -0.00001 0.00019 -0.00023 -0.00003 -0.00004 0.00004 -0.00022 -0.00014 0.00016 0.00024 0.00000 0.00008 0.00021 0.00029 0.00013 0.00008 0.00020 0.00015 0.00035 0.00040 0.00018 0.00016 0.00015 0.00002 -0.00003 -0.00000 0.00001 -0.00001 0.00003 0.00004 -0.00019 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00006 -0.00005 -0.00006 0.00005 0.00005 0.00015 -0.00003 0.00007 -0.00017 -0.00007 -0.00003 0.00007 0.00004 0.00006 0.00016 0.00017 -0.00000 -0.00002 0.00016 0.00017 0.00018 2.55004 2.58534 2.06998 2.89390 1.90994 2.85338 3.09202 3.26785 2.42909 2.73709 2.08900 2.05923 2.53607 2.51954 2.60696 1.95354 2.57523 2.05113 2.59888 2.05065 1.93948 2.08020 2.07681 2.74457 2.06784 2.72836 2.52992 2.32944 2.67000 2.08140 2.07098 2.07814 2.12084 2.05051 2.11107 2.05871 2.03944 2.17028 1.93821 1.93277 1.91442 1.83679 1.92328 1.91724 2.04539 2.17560 2.07197 2.03281 2.04640 2.10598 2.11393 2.35286 2.08073 1.84959 1.92377 2.14380 2.21285 1.86174 2.13880 2.28264 1.84905 2.28366 2.15047 1.94063 2.03126 2.31101 1.79741 1.89272 1.87475 1.92386 1.99851 1.96547 2.07119 2.14333 1.97258 2.00816 2.15411 2.11905 2.03871 1.94136 1.85554 1.94193 1.91815 1.88525 1.92192 -0.26782 3.04944 2.91550 -0.05041 -0.16696 -3.11443 2.93146 -0.01601 0.60803 2.64215 -1.52208 -2.72357 -0.68945 1.42951 -0.53635 -2.62860 1.58859 1.03614 -2.11082 3.13198 -0.01498 -1.08116 2.05507 0.72545 2.76409 -1.39038 -1.41355 0.62509 2.75381 2.85371 -1.39083 0.73789 0.14147 -3.08348 0.24409 -3.09256 -2.81584 0.13069 3.13319 0.06659 -0.00353 -3.07012 -3.13391 -0.01481 0.00372 3.12282 0.00206 -3.13693 3.06496 -0.07403 0.00024 -3.14039 3.13893 -0.00169 -0.00249 -3.11679 3.13823 0.02392 -1.55255 1.09986 2.74639 -0.88439 0.53017 -3.10060 0.82695 -2.24980 -2.77913 0.42731 -3.04451 0.03367 1.04404 3.13180 -1.05875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.000888 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.613298e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 20 20 20 23 23 25 25 26 28 28 28 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 21 22 23 24 25 26 27 28 29 30 31 1.3494 1.3681 1.0954 1.5314 1.0107 1.5099 1.6362 1.7294 1.2854 1.4484 1.1054 1.0897 1.342 1.3333 1.3795 1.0338 1.3628 1.0854 1.3753 1.0852 1.0263 1.1008 1.099 1.4524 1.0943 1.4438 1.3388 1.2327 1.4129 1.1014 1.0959 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 6 1 1 3 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 3 3 3 21 21 22 20 20 24 23 23 26 25 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 20 20 20 20 20 23 23 23 25 25 25 26 28 28 28 28 28 28 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 21 22 23 22 23 23 24 25 25 26 27 27 28 29 30 31 30 31 31 121.515 117.4846 120.9565 117.9572 116.8524 124.3496 111.0511 110.7431 109.6834 105.2398 110.1948 109.8528 117.1923 124.6527 118.714 116.4722 117.2498 120.6645 121.1188 134.8122 119.2137 105.9736 110.2233 122.8325 126.7852 106.6697 122.5451 130.7851 105.9432 130.8431 123.2137 111.1898 116.375 132.4189 102.982 108.4517 107.4024 110.2321 114.5105 112.6132 118.6662 122.8071 113.0192 115.0601 123.4208 121.4125 116.8066 111.2328 106.3161 111.2656 109.9002 108.0163 110.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 12 2 2 12 12 1 1 1 13 13 13 2 7 20 2 2 4 4 20 20 2 2 2 4 4 4 7 7 7 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 8 8 17 17 9 9 18 18 3 3 21 21 22 22 20 20 24 24 23 27 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 20 20 23 23 23 23 25 25 26 26 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 23 23 23 23 23 23 25 25 25 25 26 26 28 28 3 13 3 13 5 15 5 15 4 7 20 4 7 20 5 5 5 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 11 18 11 18 7 19 7 19 24 25 24 25 24 25 26 27 26 27 28 28 29 30 -15.3335 174.7005 167.0537 -2.9122 -9.574 -178.4477 167.9564 -0.9173 34.8309 151.3789 -87.211 -156.0216 -39.4736 81.9365 -30.7329 -150.6137 91.0108 59.3437 -120.9394 179.4283 -0.8548 -61.9665 117.7503 41.561 158.372 -79.6653 -80.9906 35.8203 157.783 163.5048 -79.6842 42.2785 8.1122 -176.6738 13.9833 -177.1965 -161.3278 7.4924 179.5265 3.827 -0.2165 -175.916 -179.5713 -0.8547 0.2198 178.9364 0.1344 -179.7236 175.6221 -4.236 0.0018 -179.9359 179.8438 -0.0939 -0.1392 -178.5816 179.8044 1.3621 -88.953 63.0132 157.3661 -50.6676 30.3785 -177.6553 47.3781 -128.9076 -159.2414 24.473 -174.4372 1.9303 59.8102 179.4292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0232248604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.9436 AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-2.4346,.9869,-.5213;-1.4801,1.3277,.3723;-.5758,.2553,1.002;-1.0744,-1.1648,.7563;-1.9884,-1.3529,-.1237;-2.6796,-.3113,-.8641;.9353,.2053,.32;1.8475,1.1179,-.0499;3.0124,.5098,-.4866;2.8017,-.8291,-.3761;1.5247,-.9754,.1171;-3.0329,1.8006,-.9486;-1.538,2.2634,.7495;-2.3126,-2.391,-.3334;-3.4545,-.56,-1.5892;1.6726,2.114,-.0179;3.8751,1.0683,-.8357;3.4491,-1.6683,-.6091;.9624,-1.8084,.32;-.4555,.7458,2.6813;-1.4975,.4358,2.7775;.3052,-.0286,2.8023;-.1138,2.0653,2.7231;.9311,2.3755,2.6522;-1.0831,3.123,2.4578;-2.2924,2.9072,2.9879;-.849,4.0952,1.7534;-3.3185,3.8061,2.6124;-3.5176,3.7415,1.5318;-4.2105,3.5052,3.1736;-3.0469,4.8427,2.8573; 0.000000 1.351157 0.000000 2.512108 1.537665 0.000000 2.848197 2.554410 1.525093 0.000000 2.414865 2.773081 2.418483 1.282642 0.000000 1.364839 2.377771 2.868721 2.435367 1.452885 0.000000 3.560179 2.664030 1.658695 2.471224 3.342630 3.838873 0.000000 4.309883 3.360818 2.779018 3.794562 4.563374 4.816652 1.342274 0.000000 5.467908 4.646425 3.893047 4.588182 5.348769 5.763312 2.248855 1.384752 0.000000 5.544111 4.852403 3.805600 4.052091 4.825270 5.527314 2.244481 2.192681 1.359868 0.000000 4.464695 3.794487 2.590303 2.683255 3.541513 4.368060 1.335080 2.124629 2.187118 1.376741 0.000000 1.096709 2.092732 3.497180 3.941623 3.422848 2.142902 4.461096 5.009164 6.198813 6.425397 5.441818 0.000000 2.012004 1.010505 2.240986 3.459457 3.747359 3.245897 3.246213 3.662352 5.030845 5.446438 4.502191 2.309189 0.000000 3.385272 3.875530 3.435509 2.055222 1.107570 2.177488 4.209099 5.449651 6.065728 5.347608 4.114767 4.297289 4.841050 0.000000 2.138562 3.362882 3.958028 3.395879 2.219393 1.089965 4.847785 5.770194 6.646818 6.378355 5.279751 2.482039 4.136877 2.496684 0.000000 4.288689 3.272666 3.090369 4.347030 5.043184 5.053735 2.073852 1.011786 2.141965 3.172506 3.095850 4.806933 3.304497 6.022966 5.992180 0.000000 6.317993 5.495873 4.883473 5.658533 6.383537 6.698381 3.274482 2.175097 1.085350 2.227865 3.257097 6.947625 5.765669 7.106731 7.545936 2.571574 0.000000 6.455659 5.851228 4.743021 4.751909 5.468289 6.282382 3.269972 3.262075 2.224828 1.085244 2.170515 7.359721 6.494304 5.813389 7.060341 4.220328 2.778767 0.000000 4.478944 3.975436 2.662763 2.180229 3.018598 4.111945 2.013881 3.079541 3.197953 2.196908 1.025281 5.531464 4.797538 3.389986 4.971170 4.000463 4.253735 2.658301 0.000000 3.772483 2.592319 1.753600 2.781987 3.823956 4.316747 2.793309 3.591908 4.702924 4.736806 3.668621 4.575153 2.684554 4.730450 5.379278 3.699537 5.588100 5.648114 3.756402 0.000000 3.473261 2.565281 2.008553 2.612680 3.443416 3.900828 3.465716 4.432643 5.567644 5.479777 4.266438 4.254839 2.730256 4.281676 4.887662 4.547548 6.505331 6.353392 4.138480 1.091412 0.000000 4.425385 3.306367 2.024317 2.716748 3.946674 4.736236 2.571729 3.439230 4.293650 4.120120 3.097391 5.344015 3.586751 4.718777 5.805460 3.796577 5.213606 4.920451 3.124375 1.092259 1.861760 0.000000 4.132170 2.817269 2.539972 3.901907 4.827247 5.009930 3.214823 3.526100 4.742809 5.146080 4.326802 4.698126 2.441849 5.833984 6.053765 3.272065 5.437769 6.143093 4.683870 1.363653 2.138458 2.136871 0.000000 4.829748 3.479859 3.080365 4.488896 5.489028 5.711378 3.185720 3.118094 4.202903 4.789446 4.243475 5.386004 3.119158 6.492616 6.770457 2.783439 4.747716 5.773112 4.790083 2.139886 3.110629 2.488707 1.092204 0.000000 3.906888 2.780203 3.255728 4.613039 5.245602 5.037584 4.142103 4.347060 5.680751 6.224234 5.392167 4.141655 1.965664 6.301232 5.963646 3.839415 6.296987 7.273461 5.750877 2.468726 2.737635 3.460978 1.458985 2.157204 0.000000 4.002761 3.161631 3.731340 4.800514 5.284174 5.034493 4.983636 5.437705 6.779432 7.157258 6.155164 4.155554 2.448249 6.253169 5.858455 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3.45447 3.58019 3.58900 3.69849 3.70999 3.75478 3.78420 2-A. -5.3281 -2.0462 -2.1935 6.1145 -74.6244 -99.3858 -103.9652 15.0889 -0.0391 0.1505 18.0341 -6.7274 -11.3067 15.0889 -0.0391 0.1505 -38.0571 -20.9567 -18.6447 -21.7144 -8.8995 1.4486 -3.8559 -6.4394 -14.0075 -20.0290 -2580.4036 -1505.9336 -559.0433 120.3605 -47.8128 40.1668 27.0127 -8.4781 15.3446 -774.1212 -642.5784 -348.9146 24.5360 41.2612 42.9449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.9436 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2.507217 1.509927 0.000000 2.405037 2.747627 2.388743 1.285425 0.000000 1.368122 2.371233 2.808792 2.422269 1.448391 0.000000 3.806688 2.607144 1.636209 2.501174 3.651417 4.263215 0.000000 4.692356 3.365870 2.751994 3.831037 4.943085 5.389748 1.342040 0.000000 5.841612 4.565364 3.855067 4.613957 5.789060 6.422365 2.232530 1.379543 0.000000 5.816130 4.692029 3.775907 4.074687 5.254050 6.126975 2.234849 2.199727 1.362756 0.000000 4.637599 3.622688 2.565990 2.699872 3.889498 4.815866 1.333285 2.136245 2.185874 1.375262 0.000000 1.095390 2.094076 3.457719 3.915956 3.411605 2.147879 4.681165 5.394369 6.571003 6.669121 5.575794 0.000000 2.018551 1.010706 2.261257 3.438267 3.748343 3.259412 2.873172 3.228212 4.461854 4.849115 4.003846 2.313030 0.000000 3.366225 3.833003 3.409724 2.059056 1.105449 2.178830 4.513562 5.841372 6.546133 5.829070 4.490717 4.274555 4.822855 0.000000 2.140064 3.357179 3.893735 3.388209 2.217352 1.089695 5.346823 6.469735 7.491567 7.158150 5.844082 2.487377 4.151300 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1.100788 0.000000 4.168766 3.561499 2.324134 2.729681 3.503302 4.118352 3.132513 3.953463 4.924211 4.852157 3.805622 5.097970 4.188633 4.220558 5.012580 4.111221 5.809784 5.684595 3.772400 1.098996 1.804510 0.000000 4.224618 3.234611 2.569521 3.843729 4.664202 4.821507 2.920303 3.047974 4.265814 4.786692 4.079165 4.880248 3.323508 5.642428 5.790309 2.670700 4.907841 5.805950 4.528558 1.452354 2.155822 2.131801 0.000000 5.133349 4.034380 3.132040 4.292662 5.296609 5.667798 2.958189 2.825052 3.804014 4.387453 3.928379 5.848471 4.093756 6.206321 6.677624 2.521915 4.336986 5.344663 4.490542 2.198061 3.102311 2.455544 1.094255 0.000000 4.174435 3.157729 3.154494 4.622575 5.299225 5.117926 3.422974 3.205154 4.511250 5.299798 4.728453 4.542218 2.816240 6.369772 6.039366 2.450591 4.985601 6.375122 5.309935 2.542822 2.859712 3.467332 1.443753 2.125411 0.000000 3.829896 3.187232 3.621662 4.984850 5.355832 4.837611 4.333943 4.331504 5.686973 6.388554 5.656685 3.941118 2.829802 6.426559 5.595187 3.624631 6.205667 7.469539 6.099835 2.963673 2.755481 3.976230 2.348270 3.273672 1.338835 0.000000 4.864280 3.705748 3.786068 5.288375 6.068327 5.924556 3.558268 2.884228 4.039677 5.073905 4.801382 5.158878 3.116253 7.145737 6.879679 1.896973 4.283656 6.130553 5.561893 3.548520 4.012048 4.408163 2.358887 2.586920 1.232677 2.243274 0.000000 4.351007 3.821404 4.633564 6.008494 6.279483 5.548625 5.207118 5.016916 6.317049 7.148115 6.531981 4.126109 3.160235 7.362643 6.203635 4.200018 6.700133 8.229285 7.044086 4.297344 4.046211 5.346644 3.644040 4.456306 2.344113 1.412880 2.627097 0.000000 4.032081 3.439776 4.458975 5.821555 6.093635 5.345542 4.883169 4.646061 5.886928 6.716732 6.159280 3.736153 2.585880 7.181812 6.024164 3.883826 6.254910 7.775474 6.703233 4.541699 4.394447 5.629908 3.978900 4.742386 2.661398 2.082440 2.636951 1.101432 0.000000 4.440428 4.238565 5.181006 6.424295 6.491237 5.571232 5.993653 5.962366 7.292195 8.035165 7.304434 4.023322 3.694435 7.527576 6.055250 5.209979 7.734535 9.113322 7.711492 4.787030 4.290461 5.817374 4.362480 5.276183 3.232835 2.016746 3.696331 1.095916 1.798867 0.000000 5.408697 4.761828 5.426436 6.865846 7.248923 6.601743 5.781595 5.365642 6.579220 7.557652 7.101332 5.211759 4.048304 8.340538 7.287227 4.428360 6.802267 8.630952 7.713431 4.963427 4.836771 5.951779 4.038830 4.661276 2.667073 2.081504 2.624414 1.099709 1.780945 1.799829 0.000000 C10H14BN4O2(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 0 218.9436 AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:.7217,2.4271,-1.0529;.3827,1.1304,-.8955;-.5322,.7649,.2769;-1.5389,1.8588,.5409;-1.1802,3.064,.2742;.0434,3.4267,-.4107;-1.4218,-.5627,-.0743;-1.137,-1.8322,-.4034;-2.3008,-2.55,-.5863;-3.3316,-1.6868,-.3637;-2.7523,-.4785,-.0544;1.5374,2.6556,-1.7474;.8761,.4571,-1.4653;-1.8764,3.8898,.5097;.3128,4.4708,-.5674;-.1715,-2.2003,-.4336;-2.3022,-3.6019,-.8538;-4.4053,-1.839,-.4007;-3.1476,.434,.1995;.4204,.4762,1.6911;1.173,1.2785,1.6503;-.2214,.6018,2.5744;.9641,-.8661,1.5821;.3795,-1.7028,1.9766;1.8743,-1.2586,.5324;2.8917,-.4148,.3192;1.7069,-2.2546,-.1742;3.7358,-.6987,-.7776;3.1722,-.7039,-1.7239;4.4916,.0947,-.7979;4.2201,-1.6796,-.6648; 0.5628340 0.4842509 0.3048342 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= 324 324 324 324 324 MxSgAt= 31 MxSgA2= 31. 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= 324 324 324 324 324 MxSgAt= 31 MxSgA2= 31. 1 0.7562 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 C N B N C C C N C C N H H H H H H H H C H H C H C O O C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00251 -0.00601 0.11970 0.00761 0.00603 0.00162 -0.00105 0.00493 0.00126 -0.00062 0.00216 0.00029 -0.00019 -0.00015 -0.00017 -0.00001 -0.00006 0.00000 -0.00008 -0.01582 0.00412 0.00593 0.10330 -0.00755 -0.03214 0.00708 0.05595 -0.00005 0.00081 0.00001 0.00085 -2.81901 -1.94039 171.70058 2.45901 6.77709 1.81767 -1.18323 1.59162 1.41196 -0.69975 0.69774 1.31314 -0.84599 -0.68616 -0.77159 -0.04388 -0.26898 0.00520 -0.34628 -17.78555 18.40137 26.51010 116.12439 -33.74165 -36.13101 -4.28983 -33.91392 -0.05533 3.63087 0.02748 3.78176 -1.00589 -0.69238 61.26704 0.87744 2.41824 0.64859 -0.42221 0.56793 0.50382 -0.24969 0.24897 0.46856 -0.30187 -0.24484 -0.27532 -0.01566 -0.09598 0.00186 -0.12356 -6.34633 6.56606 9.45946 41.43607 -12.03986 -12.89244 -1.53072 -12.10133 -0.01974 1.29559 0.00981 1.34943 -0.94032 -0.64725 57.27315 0.82024 2.26060 0.60631 -0.39468 0.53091 0.47098 -0.23341 0.23274 0.43801 -0.28219 -0.22888 -0.25737 -0.01464 -0.08972 0.00174 -0.11551 -5.93262 6.13803 8.84282 38.73493 -11.25500 -12.05201 -1.43093 -11.31247 -0.01846 1.21113 0.00917 1.26146 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 -0.002475 -0.025872 -0.020111 -0.007059 0.000772 0.005855 -0.001169 -0.001123 -0.000396 0.002447 -0.004115 -0.001388 -0.005588 -0.000638 -0.000918 0.002167 0.000690 0.001289 0.002640 -0.038497 -0.005443 0.009585 -0.099753 -0.010302 0.023528 -0.020367 0.186136 0.002342 0.000867 0.002144 0.003965 0.003375 0.000209 -0.005839 0.002252 0.005467 -0.002942 0.009464 0.001114 -0.000236 -0.000385 -0.002950 0.001176 0.002425 0.002045 0.001618 -0.002280 -0.000300 -0.000581 -0.001258 -0.040543 0.008604 -0.011175 -0.196992 0.029243 -0.004717 0.050804 0.056205 0.000106 0.000154 -0.000410 -0.002180 -0.000899 0.025663 0.025950 0.004807 -0.006239 -0.002912 -0.008295 0.000009 0.000633 -0.002062 0.007065 0.000212 0.003163 -0.001406 -0.000700 0.000114 -0.000390 -0.000708 -0.001382 0.079039 -0.003162 0.001590 0.296745 -0.018940 -0.018811 -0.030437 -0.242341 -0.002449 -0.001021 -0.001733 -0.001785 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 -0.001378 0.006300 -0.046354 -0.008477 0.004936 0.001092 0.009393 0.002711 0.001751 0.000681 -0.000164 0.000118 -0.002157 -0.001444 -0.000225 0.000439 0.000877 0.000113 -0.001697 -0.032220 0.005954 -0.001450 -0.181924 0.031018 -0.031914 -0.054576 -0.408911 0.003358 0.002790 0.002309 0.001133 -0.002306 0.010865 0.055391 0.005052 0.001797 0.006775 -0.007744 0.000269 0.000033 -0.000016 0.000678 -0.000489 -0.002235 -0.000049 0.000403 0.004385 0.000872 0.000137 -0.000378 0.054753 0.005705 -0.005904 0.388004 0.021763 0.000088 0.030576 0.128417 -0.001406 -0.001914 -0.000245 -0.001564 -0.003532 0.022144 -0.064996 -0.010635 0.001365 -0.001133 -0.008375 -0.005733 -0.003038 0.000925 -0.010476 -0.002141 -0.010566 0.000299 -0.001426 0.001985 0.000487 0.000068 0.000579 -0.038810 0.002320 -0.004771 -0.300142 -0.003211 -0.002120 -0.065246 -0.099680 -0.001063 -0.001427 -0.000112 0.000266 0.6793 0.3641 0.6371 0.7338 -0.3254 -0.5964 -0.0098 0.8726 -0.4883 -0.0054 0.0 0.0054 -0.721 0.001 0.72 -0.257 0.0 0.257 -0.241 0.0 0.24 1 C 13 0.9827 -0.0933 -0.1598 7.0E-4 0.8654 -0.501 0.185 0.4922 0.8506 -0.0282 -0.0126 0.0408 -1.089 -0.486 1.575 -0.389 -0.173 0.562 -0.363 -0.162 0.525 2 N 14 0.7379 0.674 0.0342 -0.4842 0.4934 0.7226 0.4702 -0.5498 0.6904 -0.0599 -0.0555 0.1154 -10.253 -9.51 19.763 -3.659 -3.393 7.052 -3.42 -3.172 6.592 3 B 11 0.8212 0.5606 0.1067 -0.4449 0.5117 0.735 0.3575 -0.6511 0.6696 -0.0122 -0.0057 0.0178 -0.47 -0.218 0.688 -0.168 -0.078 0.246 -0.157 -0.073 0.23 4 N 14 -0.2225 -0.0191 0.9747 0.8136 -0.5545 0.1749 0.5371 0.832 0.139 -0.0067 -0.0022 0.0089 -0.896 -0.296 1.192 -0.32 -0.106 0.425 -0.299 -0.099 0.398 5 C 13 -0.4569 0.3401 0.822 0.1337 0.9398 -0.3145 0.8794 0.0338 0.4748 -0.0071 -0.0024 0.0096 -0.959 -0.323 1.282 -0.342 -0.115 0.458 -0.32 -0.108 0.428 6 C 13 0.4477 0.1388 0.8833 0.7432 -0.6072 -0.2812 0.4973 0.7824 -0.375 -0.0135 -0.0059 0.0194 -1.816 -0.793 2.61 -0.648 -0.283 0.931 -0.606 -0.265 0.871 7 C 13 -0.3959 0.6593 0.6392 0.8877 0.0966 0.4502 0.2351 0.7456 -0.6235 -0.0061 -7.0E-4 0.0068 -0.234 -0.027 0.261 -0.084 -0.01 0.093 -0.078 -0.009 0.087 8 N 14 -0.4184 0.7297 0.5408 0.8613 0.1299 0.4912 -0.2881 -0.6713 0.6829 -0.0035 -1.0E-4 0.0036 -0.469 -0.015 0.484 -0.167 -0.005 0.173 -0.156 -0.005 0.161 9 C 13 0.0607 -0.4179 0.9065 -0.23 0.8779 0.4201 0.9713 0.234 0.0429 -0.0025 -1.0E-4 0.0026 -0.334 -0.016 0.35 -0.119 -0.006 0.125 -0.111 -0.005 0.117 10 C 13 -0.0409 0.8446 0.5338 0.9985 0.0544 -0.0095 0.0371 -0.5326 0.8456 -0.0096 -0.0041 0.0137 -0.369 -0.159 0.528 -0.132 -0.057 0.188 -0.123 -0.053 0.176 11 N 14 0.6595 0.4243 0.6205 0.746 -0.4707 -0.471 0.0923 0.7736 -0.627 -0.0018 -0.0012 0.0029 -0.945 -0.616 1.561 -0.337 -0.22 0.557 -0.315 -0.205 0.521 12 H 1 0.5776 0.5853 0.569 0.8163 -0.4192 -0.3974 -0.0059 -0.694 0.7199 -0.01 -0.0034 0.0134 -5.322 -1.81 7.132 -1.899 -0.646 2.545 -1.775 -0.604 2.379 13 H 1 -0.3106 -0.2073 0.9277 0.8635 0.3464 0.3665 -0.3974 0.9149 0.0714 -0.0015 -0.0012 0.0027 -0.777 -0.661 1.438 -0.277 -0.236 0.513 -0.259 -0.22 0.48 14 H 1 -0.4343 0.3479 0.8309 0.8934 0.2845 0.3478 -0.1154 0.8933 -0.4344 -0.0015 -8.0E-4 0.0023 -0.804 -0.444 1.249 -0.287 -0.158 0.446 -0.268 -0.148 0.416 15 H 1 -0.4277 -0.5854 0.6888 -0.5012 0.7877 0.3582 0.7523 0.192 0.6303 -0.0043 -0.0017 0.006 -2.292 -0.884 3.176 -0.818 -0.315 1.133 -0.765 -0.295 1.059 16 H 1 -0.4914 0.0114 0.8709 -0.3881 0.8923 -0.2307 0.7797 0.4513 0.434 -9.0E-4 -8.0E-4 0.0017 -0.467 -0.431 0.898 -0.167 -0.154 0.321 -0.156 -0.144 0.3 17 H 1 -0.0425 -0.3638 0.9305 -0.0831 0.9294 0.3596 0.9956 0.0621 0.0697 -7.0E-4 -6.0E-4 0.0013 -0.395 -0.301 0.697 -0.141 -0.108 0.249 -0.132 -0.101 0.232 18 H 1 0.2526 0.8239 -0.5073 0.2782 0.4403 0.8536 0.9267 -0.3568 -0.118 -0.0021 -0.0012 0.0033 -1.139 -0.644 1.783 -0.406 -0.23 0.636 -0.38 -0.215 0.595 19 H 1 0.7718 0.6248 -0.1185 -0.5139 0.7225 0.4624 0.3745 -0.296 0.8787 -0.073 -0.0425 0.1154 -9.794 -5.698 15.492 -3.495 -2.033 5.528 -3.267 -1.901 5.167 20 C 13 0.8104 -0.183 -0.5566 0.4364 -0.4455 0.7818 0.391 0.8764 0.2811 -0.0107 -0.0013 0.012 -5.712 -0.693 6.405 -2.038 -0.247 2.286 -1.905 -0.231 2.137 21 H 1 0.1506 0.9222 0.3563 0.459 -0.3844 0.8009 0.8756 0.0429 -0.4812 -0.0133 5.0E-4 0.0128 -7.072 0.265 6.807 -2.524 0.095 2.429 -2.359 0.088 2.271 22 H 1 -0.3368 0.7554 0.562 0.8078 0.5385 -0.2398 0.4838 -0.3732 0.7916 -0.3392 -0.3362 0.6754 -45.516 -45.118 90.633 -16.241 -16.099 32.34 -15.182 -15.05 30.232 23 C 13 0.6995 -0.3223 -0.6378 0.5034 -0.4113 0.7599 0.5072 0.8526 0.1255 -0.0444 -0.0028 0.0472 -23.708 -1.487 25.195 -8.46 -0.531 8.99 -7.908 -0.496 8.404 24 H 1 0.5265 0.8164 0.2371 -0.1453 -0.1883 0.9713 0.8376 -0.5459 0.0195 -0.0259 -0.0184 0.0443 -3.478 -2.471 5.948 -1.241 -0.882 2.123 -1.16 -0.824 1.984 25 C 13 -0.0111 0.4816 0.8763 0.9086 0.3708 -0.1922 -0.4175 0.7941 -0.4417 -0.0667 -0.0491 0.1158 4.825 3.553 -8.378 1.722 1.268 -2.989 1.609 1.185 -2.795 26 O 17 0.6604 0.6737 -0.3318 0.0784 0.3776 0.9226 0.7468 -0.6353 0.1966 -0.2955 -0.2722 0.5678 21.385 19.698 -41.083 7.631 7.029 -14.659 7.133 6.571 -13.704 27 O 17 0.1403 0.1895 0.9718 -0.5974 0.7989 -0.0695 0.7896 0.5708 -0.2253 -0.0029 -0.0023 0.0052 -0.384 -0.31 0.694 -0.137 -0.111 0.248 -0.128 -0.104 0.231 28 C 13 0.7183 -0.5393 0.4395 -0.044 0.5953 0.8023 0.6943 0.5957 -0.4039 -0.0024 -0.002 0.0044 -1.28 -1.054 2.334 -0.457 -0.376 0.833 -0.427 -0.352 0.778 29 H 1 -0.4513 0.7115 -0.5386 -0.2368 0.4864 0.841 0.8604 0.5071 -0.051 -0.0018 -0.0017 0.0035 -0.955 -0.922 1.878 -0.341 -0.329 0.67 -0.319 -0.308 0.626 30 H 1 -2.09625073e+00 -8.05018835e-01 -8.62980001e-01 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 6 7 5 7 6 6 6 7 6 6 7 1 1 1 1 1 1 1 1 6 1 1 6 1 6 8 8 6 1 1 1 0.002034163 0.001759955 0.002618127 -0.004954120 -0.012019758 -0.011046344 -0.012419463 0.010248507 -0.022252850 0.008260446 0.009021370 0.009855881 -0.006597355 0.002240993 -0.004891973 0.001280185 -0.004789792 0.000944744 0.001037610 0.002914022 0.006481263 0.000359725 -0.000031737 -0.000128246 -0.002359291 0.000783580 0.000578702 -0.000755482 -0.000758688 -0.000023960 -0.000104135 -0.001721138 0.000013125 0.000159674 0.000106738 0.000510436 0.003371720 -0.000326348 -0.011208698 0.000286802 0.000542625 0.000487399 0.000457165 -0.000354959 0.000077821 -0.001277199 0.002221519 0.001126765 -0.000219395 0.000162113 -0.000057819 -0.000198387 -0.000082554 -0.000070203 0.000869157 -0.000314182 -0.000355103 -0.007181432 -0.075048274 -0.035698103 -0.000650584 0.000390844 0.019961116 0.000351514 -0.000823871 0.025710945 0.007022018 0.061284706 0.007806469 0.000373250 0.001326076 -0.002094085 0.018474872 0.002144400 0.005171953 -0.008605553 -0.002506819 0.003176572 -0.000267739 0.004347835 0.003033359 0.002034183 -0.001393189 0.001597389 -0.000533268 0.000576765 -0.000576978 -0.000140761 -0.000106990 -0.000247409 -0.000108322 0.000206248 -0.000500294 0.075048274 0.012272278 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7573 0.7574 0.7574 0.7575 0.7575 0.7574 0.7574 0.7571 0.7569 0.7565 0.7562 0.7550 0.7563 0.7566 0.7563 0.7548 0.7559 0.7562 0.7560 0.7558 0.7554 0.7557 0.7557 0.7557 0.7557 0.7557 0.7557 0.7557 0.7557 open 1 1 1 -782.997525259868 -782.997528540719 -0.000003280851 -782.997528769073 -0.000000228353 -782.997528792487 -0.000000023415 -782.997528801897 -0.000000009410 -782.997528802815 -0.000000000917 -782.997528803088 -0.000000000274 -782.997528803155 -0.000000000067 -782.997528803164 -0.000000000009 -782.997528803167 -0.000000000003 -782.997528803 10 0.7557 7.751501814430e+02 -4.276793754010e+03 1.491587044925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644608 LenY= 1572538542 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. 0.7557 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 C N B N C C C N C C N H H H H H H H H C H H C H C O O C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00124 0.00180 0.06310 0.01272 0.00099 0.00315 -0.00696 -0.00167 0.00081 -0.00042 -0.00050 0.00004 -0.00033 -0.00002 -0.00024 0.00056 -0.00001 -0.00000 0.00003 -0.00174 0.00931 0.00427 0.13237 -0.00787 -0.03199 0.01394 0.04987 -0.00048 0.00085 0.00005 0.00113 -1.39585 0.58073 90.51479 4.10926 1.11342 3.53950 -7.82732 -0.53852 0.90859 -0.47067 -0.16127 0.19727 -1.46389 -0.09178 -1.08697 2.49835 -0.04755 -0.01732 0.12638 -1.95593 41.61670 19.10760 148.80448 -35.16433 -35.96244 -8.44894 -30.22891 -0.54123 3.81228 0.21698 5.05997 -0.49808 0.20722 32.29793 1.46629 0.39729 1.26298 -2.79298 -0.19216 0.32421 -0.16795 -0.05755 0.07039 -0.52235 -0.03275 -0.38786 0.89147 -0.01697 -0.00618 0.04509 -0.69792 14.84987 6.81807 53.09714 -12.54751 -12.83229 -3.01479 -10.78643 -0.19312 1.36032 0.07742 1.80552 -0.46561 0.19371 30.19248 1.37070 0.37140 1.18065 -2.61091 -0.17963 0.30307 -0.15700 -0.05379 0.06580 -0.48830 -0.03061 -0.36257 0.83336 -0.01586 -0.00578 0.04216 -0.65243 13.88184 6.37361 49.63583 -11.72956 -11.99578 -2.81826 -10.08328 -0.18053 1.27164 0.07238 1.68782 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 -0.001818 0.003473 -0.007541 0.021403 -0.002958 -0.005150 0.002006 0.003263 0.000564 0.002356 0.001583 -0.001101 -0.003439 -0.000169 -0.001651 0.002074 0.000452 0.001062 0.002928 0.001100 -0.004664 0.002201 0.120660 -0.001496 0.028805 -0.022425 0.173591 0.001224 -0.000227 0.001895 0.002883 0.003474 -0.022360 -0.028492 0.003514 -0.001410 -0.005955 -0.002912 0.000257 -0.001313 -0.000650 -0.003035 0.000773 -0.001588 0.001614 0.002496 -0.002648 0.000157 -0.000495 -0.001338 -0.053830 0.011668 -0.005127 -0.378531 0.005909 -0.002746 -0.018076 0.024760 -0.002596 -0.002035 -0.001517 -0.001776 -0.001655 0.018886 0.036033 -0.024917 0.004368 0.011105 0.000907 -0.003520 0.000749 -0.001706 0.001451 0.000328 0.005026 -0.001445 -0.000845 0.000574 -0.000609 -0.000567 -0.001591 0.052731 -0.007004 0.002926 0.257871 -0.004412 -0.026059 0.040501 -0.198351 0.001372 0.002262 -0.000378 -0.001107 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 -0.000205 -0.002061 -0.017711 -0.026104 0.000430 -0.001315 -0.000521 0.003308 0.002092 0.000739 0.000422 0.000386 -0.002687 -0.001981 0.000276 0.003818 0.001346 0.000443 -0.000692 -0.007993 0.007964 -0.006057 0.024552 0.039309 -0.043338 -0.054195 -0.347433 0.001050 0.000744 0.001297 -0.000913 -0.002206 0.034124 0.049926 0.008842 0.006952 0.010430 0.005962 0.005591 0.000521 0.001195 0.003013 -0.000745 -0.000684 0.000366 0.000463 0.005444 0.000919 0.000550 0.001242 0.088472 -0.000999 -0.008704 0.563936 -0.001706 0.009040 0.065576 0.180486 -0.004216 -0.003219 -0.002419 -0.003044 -0.002921 -0.004235 -0.025969 -0.013659 0.002849 -0.003829 -0.004347 0.004101 -0.000399 0.001037 0.000406 -0.001748 -0.002335 -0.000075 -0.001276 0.007395 0.000861 0.000179 -0.000222 0.000113 -0.002052 0.005833 0.025489 -0.033498 -0.005470 -0.087911 -0.131166 -0.001420 -0.000703 -0.000783 0.000879 0.6097 0.2836 0.7402 0.784 -0.3534 -0.5104 0.1168 0.8915 -0.4378 -0.0046 -3.0E-4 0.0049 -0.616 -0.039 0.655 -0.22 -0.014 0.234 -0.206 -0.013 0.218 1 C 13 0.6519 -0.5075 -0.5634 0.4334 0.8591 -0.2723 0.6222 -0.0666 0.78 -0.0244 -0.0221 0.0465 -0.942 -0.851 1.792 -0.336 -0.304 0.64 -0.314 -0.284 0.598 2 N 14 0.8497 0.2067 -0.4851 -0.0284 0.9366 0.3493 0.5265 -0.2831 0.8017 -0.0404 -0.0376 0.078 -6.909 -6.445 13.354 -2.465 -2.3 4.765 -2.305 -2.15 4.454 3 B 11 0.0472 0.4033 0.9138 0.6228 0.7034 -0.3426 0.781 -0.5853 0.218 -0.0305 -0.0129 0.0434 -1.176 -0.499 1.675 -0.42 -0.178 0.598 -0.392 -0.167 0.559 4 N 14 0.8222 0.1959 -0.5344 -0.2948 0.9497 -0.1053 0.4869 0.2441 0.8387 -0.0074 -0.0019 0.0092 -0.99 -0.249 1.239 -0.353 -0.089 0.442 -0.33 -0.083 0.413 5 C 13 0.8817 -0.1321 -0.453 0.1955 0.976 0.096 0.4294 -0.1732 0.8863 -0.0103 -0.0066 0.0169 -1.384 -0.885 2.269 -0.494 -0.316 0.81 -0.462 -0.295 0.757 6 C 13 -0.3955 0.6454 0.6535 0.6378 0.705 -0.3102 0.6609 -0.2941 0.6904 -0.007 -0.0015 0.0085 -0.939 -0.197 1.136 -0.335 -0.07 0.405 -0.313 -0.066 0.379 7 C 13 -0.3644 -0.3152 0.8763 -0.5808 0.8125 0.0507 0.7279 0.4905 0.4791 -0.0073 -0.0019 0.0092 -0.282 -0.071 0.354 -0.101 -0.025 0.126 -0.094 -0.024 0.118 8 N 14 -0.542 0.8223 0.173 -0.069 -0.2488 0.9661 0.8375 0.5117 0.1915 -0.0028 8.0E-4 0.002 -0.373 0.109 0.263 -0.133 0.039 0.094 -0.124 0.036 0.088 9 C 13 -0.1503 -0.4488 0.8809 -0.3721 0.8512 0.3701 0.9159 0.2722 0.295 -0.0024 -5.0E-4 0.003 -0.327 -0.07 0.397 -0.117 -0.025 0.142 -0.109 -0.023 0.133 10 C 13 -0.0572 0.997 -0.0512 -0.6991 -0.0034 0.715 0.7127 0.0767 0.6972 -0.0031 -0.0015 0.0046 -0.119 -0.058 0.176 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1.18959 1.20594 1.22136 1.23476 1.24311 1.27853 1.29159 1.30687 1.33642 1.34951 1.36216 1.36860 1.37997 1.38285 1.39520 1.39849 1.42515 1.44893 1.45643 1.47141 1.48905 1.50122 1.51019 1.53538 1.55068 1.58000 1.58686 1.59755 1.61890 1.64678 1.66962 1.68047 1.69628 1.70049 1.74996 1.75911 1.77702 1.78952 1.79359 1.80499 1.81025 1.83316 1.84174 1.84950 1.85597 1.86867 1.87667 1.89015 1.90574 1.90774 1.91937 1.93780 1.95458 1.96490 1.97591 1.98019 1.98541 1.99827 2.00560 2.01252 2.02901 2.04030 2.05215 2.06219 2.07585 2.08806 2.09739 2.10718 2.11534 2.12675 2.13845 2.14124 2.17080 2.18120 2.19896 2.22619 2.24350 2.25641 2.26260 2.29054 2.30225 2.32033 2.34921 2.36910 2.38060 2.40190 2.41855 2.42725 2.45044 2.47395 2.48216 2.48760 2.52441 2.53505 2.55573 2.57036 2.60724 2.64344 2.66271 2.68946 2.73226 2.73751 2.74659 2.75413 2.77668 2.79314 2.79703 2.80324 2.81283 2.82379 2.83718 2.86384 2.88899 2.90145 2.90983 2.92322 2.93720 2.96304 2.97134 2.99821 3.02133 3.03111 3.05352 3.05839 3.07945 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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)|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)|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) 0 2-A -782.9975288 0.755721 0. 0.750023 4.217E-9 1.902E-5 10.1999938,-3.9112991,-6.2886947,-7.4878033,-3.1546224,-0.3964101 C01[X(C10H14B1N4O2)] 1.3167072 0.8188965 -0.8951941 -0.000011349 -0.000012205 0.000007677 0.000021221 -0.000003957 -0.000018859 0.000006085 0.000038752 0.000051108 -0.000020491 -0.000028258 -0.000015140 0.000020752 -0.000001299 0.000013048 0.000010473 0.000027093 -0.000004101 0.000003978 0.000017281 -0.000063262 0.000024316 -0.000051729 0.000030236 -0.000027107 0.000001394 -0.000041898 0.000015251 -0.000003565 0.000010035 -0.000026781 -0.000006749 0.000022344 -0.000000293 -0.000003226 0.000000797 -0.000011865 -0.000013095 0.000000096 -0.000002412 -0.000001610 -0.000004903 -0.000000787 -0.000000900 -0.000001893 -0.000014967 0.000014433 0.000023404 0.000001550 0.000002098 0.000001697 0.000000954 -0.000001085 0.000005210 0.000031361 0.000013996 -0.000006973 0.000002963 0.000001585 -0.000054835 0.000002592 0.000006442 0.000014457 0.000000047 -0.000004285 -0.000003521 -0.000010347 -0.000009334 0.000021289 0.000000346 0.000000780 0.000004341 -0.000042141 -0.000012542 0.000006173 0.000047871 -0.000011947 0.000009235 -0.000008049 0.000035585 -0.000003103 -0.000011906 0.000014777 -0.000004757 -0.000001596 -0.000001192 0.000000356 0.000000031 -0.000004090 0.000002407 0.000000300 -0.000003149 -0.000000667 218.9436 AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-2.8996,.5109,-.3209;-1.6901,1.0082,.0119;-.7104,.0851,.7421;-.8489,-1.3402,.2634;-2.0125,-1.7166,-.1323;-3.1478,-.8345,-.3083;.8364,.5022,.4096;1.5731,1.6117,.5744;2.8569,1.4045,.1138;2.9036,.1243,-.3508;1.6456,-.3952,-.1539;-3.668,1.2226,-.6415;-1.5593,2.0041,-.1005;-2.1554,-2.77,-.4354;-4.1221,-1.2226,-.6038;1.2148,2.457,1.0497;3.6231,2.1722,.1552;3.7172,-.4406,-.7942;1.2423,-1.3211,-.3373;-.9886,.1719,2.4468;-2.0871,.1781,2.5181;-.5827,-.7371,2.9122;-.3466,1.3815,2.9306;.6998,1.3301,3.2463;-.7431,2.7023,2.5029;-2.0616,2.9335,2.5247;.05,3.545,2.0782;-2.5005,4.1696,1.9999;-2.2138,4.2782,.942;-3.5925,4.1732,2.0926;-2.0708,5.0147,2.5572; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 87 C1[X(C10H14BN4O2)] 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 0 218.9436 AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-2.8996,.5109,-.3209;-1.6901,1.0082,.0119;-.7104,.0851,.7421;-.8489,-1.3402,.2634;-2.0125,-1.7166,-.1323;-3.1478,-.8345,-.3083;.8364,.5022,.4096;1.5731,1.6117,.5744;2.8569,1.4045,.1138;2.9036,.1243,-.3508;1.6456,-.3952,-.1539;-3.668,1.2226,-.6415;-1.5593,2.0041,-.1005;-2.1554,-2.77,-.4354;-4.1221,-1.2226,-.6038;1.2148,2.457,1.0497;3.6231,2.1722,.1552;3.7172,-.4406,-.7942;1.2423,-1.3211,-.3373;-.9886,.1719,2.4468;-2.0871,.1781,2.5181;-.5827,-.7371,2.9122;-.3466,1.3815,2.9306;.6998,1.3301,3.2463;-.7431,2.7023,2.5029;-2.0616,2.9335,2.5247;.05,3.545,2.0782;-2.5005,4.1696,1.9999;-2.2138,4.2782,.942;-3.5925,4.1732,2.0926;-2.0708,5.0147,2.5572; 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 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 4.5500000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "79_COOME_p.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 1 1 1 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 20 20 20 23 23 25 25 26 28 28 28 2 6 12 3 13 4 7 20 5 6 14 15 8 11 9 16 10 17 11 18 19 21 22 23 24 25 26 27 28 29 30 31 1.3494 1.3681 1.0954 1.5314 1.0107 1.5099 1.6362 1.7294 1.2854 1.4484 1.1054 1.0897 1.342 1.3333 1.3795 1.0338 1.3628 1.0854 1.3753 1.0852 1.0263 1.1008 1.099 1.4524 1.0943 1.4438 1.3388 1.2327 1.4129 1.1014 1.0959 1.0997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 2 4 4 7 3 4 4 6 1 1 5 3 3 8 7 7 9 8 8 10 9 9 11 7 7 10 3 3 3 21 21 22 20 20 24 23 23 26 25 26 26 26 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 20 20 20 20 20 23 23 23 25 25 25 26 28 28 28 28 28 28 6 12 12 3 13 13 4 7 20 7 20 20 5 6 14 14 5 15 15 8 11 11 9 16 16 10 17 17 11 18 18 10 19 19 21 22 23 22 23 23 24 25 25 26 27 27 28 29 30 31 30 31 31 121.515 117.4846 120.9565 117.9572 116.8524 124.3496 111.0511 110.7431 109.6834 105.2398 110.1948 109.8528 117.1923 124.6527 118.714 116.4722 117.2498 120.6645 121.1188 134.8122 119.2137 105.9736 110.2233 122.8325 126.7852 106.6697 122.5451 130.7851 105.9432 130.8431 123.2137 111.1898 116.375 132.4189 102.982 108.4517 107.4024 110.2321 114.5105 112.6132 118.6662 122.8071 113.0192 115.0601 123.4208 121.4125 116.8066 111.2328 106.3161 111.2656 109.9002 108.0163 110.1163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 12 12 2 2 12 12 1 1 1 13 13 13 2 7 20 2 2 4 4 20 20 2 2 2 4 4 4 7 7 7 3 3 4 4 14 14 3 3 11 11 3 3 8 8 7 7 16 16 8 8 17 17 9 9 18 18 3 3 21 21 22 22 20 20 24 24 23 27 25 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 20 20 23 23 23 23 25 25 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 3 3 4 4 4 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 5 5 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 23 23 23 23 23 23 25 25 25 25 26 26 28 28 28 3 13 3 13 5 15 5 15 4 7 20 4 7 20 5 5 5 8 11 8 11 8 11 21 22 23 21 22 23 21 22 23 6 14 1 15 1 15 9 16 9 16 10 19 10 19 10 17 10 17 11 18 11 18 7 19 7 19 24 25 24 25 24 25 26 27 26 27 28 28 29 30 31 -15.3335 174.7005 167.0537 -2.9122 -9.574 -178.4477 167.9564 -0.9173 34.8309 151.3789 -87.211 -156.0216 -39.4736 81.9365 -30.7329 -150.6137 91.0108 59.3437 -120.9394 179.4283 -0.8548 -61.9665 117.7503 41.561 158.372 -79.6653 -80.9906 35.8203 157.783 163.5048 -79.6842 42.2785 8.1122 -176.6738 13.9833 -177.1965 -161.3278 7.4924 179.5265 3.827 -0.2165 -175.916 -179.5713 -0.8547 0.2198 178.9364 0.1344 -179.7236 175.6221 -4.236 0.0018 -179.9359 179.8438 -0.0939 -0.1392 -178.5816 179.8044 1.3621 -88.953 63.0132 157.3661 -50.6676 30.3785 -177.6553 47.3781 -128.9076 -159.2414 24.473 -174.4372 1.9303 59.8102 179.4292 -60.6719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00200 0.00249 0.00446 0.00637 0.00732 0.00794 0.01113 0.01184 0.01302 0.01308 0.01360 0.01827 0.01859 0.02027 0.02146 0.02280 0.02807 0.03081 0.03532 0.03899 0.04422 0.04597 0.05117 0.05336 0.05695 0.05804 0.06372 0.06974 0.07841 0.08205 0.08474 0.09494 0.09984 0.10209 0.10548 0.10630 0.11243 0.11499 0.12387 0.12682 0.13168 0.13618 0.13754 0.14193 0.15541 0.17703 0.18870 0.19042 0.19878 0.20742 0.21872 0.23420 0.23507 0.24848 0.25723 0.26230 0.28612 0.29203 0.32893 0.34021 0.34066 0.34278 0.34546 0.34647 0.35540 0.35731 0.36043 0.36823 0.37074 0.37564 0.38363 0.38501 0.38546 0.40481 0.41197 0.42854 0.44617 0.45309 0.46922 0.48150 0.49540 0.49919 0.53295 0.60567 0.66593 0.67743 0.80699 Angle between quadratic step and forces= 71.24 degrees. 1 2 0.00121392 0.00000078 0.00000067 0.00000004 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 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 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 2.55003 2.58538 2.06999 2.89389 1.90996 2.85335 3.09199 3.26804 2.42910 2.73706 2.08900 2.05922 2.53609 2.51954 2.60696 1.95354 2.57524 2.05113 2.59887 2.05065 1.93952 2.08019 2.07680 2.74455 2.06784 2.72830 2.53003 2.32942 2.66996 2.08140 2.07098 2.07815 2.12084 2.05049 2.11109 2.05874 2.03946 2.17031 1.93821 1.93283 1.91434 1.83678 1.92326 1.91729 2.04539 2.17560 2.07195 2.03282 2.04639 2.10599 2.11392 2.35292 2.08067 1.84959 1.92376 2.14383 2.21282 1.86174 2.13881 2.28263 1.84906 2.28364 2.15048 1.94063 2.03113 2.31115 1.79737 1.89284 1.87453 1.92391 1.99859 1.96547 2.07112 2.14339 1.97256 2.00818 2.15410 2.11905 2.03866 1.94138 1.85557 1.94195 1.91812 1.88524 1.92189 -0.26762 3.04910 2.91564 -0.05083 -0.16710 -3.11450 2.93139 -0.01601 0.60791 2.64206 -1.52212 -2.72309 -0.68894 1.43006 -0.53639 -2.62871 1.58844 1.03574 -2.11079 3.13161 -0.01492 -1.08152 2.05513 0.72538 2.76411 -1.39042 -1.41355 0.62518 2.75383 2.85370 -1.39075 0.73790 0.14158 -3.08354 0.24405 -3.09266 -2.81570 0.13077 3.13333 0.06679 -0.00378 -3.07031 -3.13411 -0.01492 0.00384 3.12303 0.00235 -3.13677 3.06518 -0.07393 0.00003 -3.14047 3.13887 -0.00164 -0.00243 -3.11684 3.13818 0.02377 -1.55252 1.09979 2.74656 -0.88432 0.53020 -3.10067 0.82690 -2.24986 -2.77929 0.42713 -3.04450 0.03369 1.04389 3.13163 -1.05893 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00004 0.00007 0.00001 -0.00004 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00007 -0.00000 0.00004 -0.00002 0.00013 -0.00014 -0.00045 -0.00006 0.00010 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00007 -0.00003 0.00000 0.00004 -0.00000 -0.00021 0.00002 0.00002 0.00010 0.00001 0.00013 -0.00018 0.00000 0.00006 0.00001 -0.00001 -0.00002 -0.00006 0.00004 0.00002 -0.00012 -0.00003 0.00012 -0.00007 -0.00020 0.00016 0.00024 -0.00016 0.00002 -0.00014 0.00000 0.00006 -0.00007 0.00003 -0.00001 -0.00002 -0.00055 0.00057 -0.00002 0.00004 -0.00011 0.00011 -0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00062 -0.00062 0.00015 -0.00006 0.00042 -0.00013 -0.00029 -0.00004 0.00011 -0.00033 0.00010 -0.00004 0.00003 0.00001 0.00007 -0.00007 -0.00003 -0.00000 -0.00003 0.00004 0.00009 -0.00042 -0.00021 -0.00036 -0.00015 0.00001 0.00003 -0.00005 -0.00003 0.00067 0.00079 0.00080 0.00042 0.00054 0.00055 -0.00050 -0.00036 -0.00044 0.00030 -0.00016 0.00025 -0.00021 0.00021 -0.00025 0.00074 0.00064 0.00081 0.00082 0.00072 0.00089 0.00061 0.00051 0.00068 0.00011 0.00005 0.00017 0.00015 0.00022 0.00020 -0.00003 -0.00060 0.00039 -0.00018 0.00012 0.00032 -0.00022 -0.00002 -0.00041 -0.00008 0.00018 0.00051 0.00026 0.00028 -0.00011 -0.00009 -0.00003 -0.00029 -0.00005 -0.00031 0.00001 -0.00026 -0.00028 -0.00055 0.00019 -0.00008 0.00118 0.00113 0.00094 0.00089 0.00039 0.00045 0.00122 0.00112 0.00121 0.00006 -0.00007 -0.00000 0.00004 -0.00002 0.00013 -0.00014 -0.00045 -0.00006 0.00010 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00007 -0.00003 0.00000 0.00004 -0.00000 -0.00021 0.00002 0.00002 0.00010 0.00001 0.00013 -0.00018 0.00000 0.00006 0.00001 -0.00001 -0.00002 -0.00006 0.00004 0.00002 -0.00012 -0.00003 0.00012 -0.00007 -0.00020 0.00016 0.00024 -0.00016 0.00002 -0.00014 0.00000 0.00006 -0.00007 0.00003 -0.00001 -0.00002 -0.00055 0.00057 -0.00002 0.00004 -0.00011 0.00011 -0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00062 -0.00062 0.00015 -0.00006 0.00042 -0.00013 -0.00029 -0.00004 0.00011 -0.00033 0.00010 -0.00004 0.00003 0.00001 0.00007 -0.00007 -0.00003 -0.00000 -0.00003 0.00004 0.00009 -0.00042 -0.00021 -0.00036 -0.00015 0.00001 0.00003 -0.00005 -0.00003 0.00067 0.00079 0.00080 0.00042 0.00054 0.00055 -0.00050 -0.00036 -0.00044 0.00030 -0.00016 0.00025 -0.00021 0.00021 -0.00025 0.00074 0.00064 0.00081 0.00082 0.00072 0.00089 0.00061 0.00051 0.00068 0.00011 0.00005 0.00017 0.00015 0.00022 0.00020 -0.00003 -0.00060 0.00039 -0.00018 0.00012 0.00032 -0.00022 -0.00002 -0.00041 -0.00008 0.00018 0.00051 0.00026 0.00028 -0.00011 -0.00009 -0.00003 -0.00029 -0.00005 -0.00031 0.00001 -0.00026 -0.00028 -0.00055 0.00019 -0.00008 0.00118 0.00113 0.00094 0.00089 0.00039 0.00045 0.00122 0.00112 0.00121 2.55008 2.58530 2.06998 2.89392 1.90994 2.85348 3.09185 3.26759 2.42904 2.73716 2.08902 2.05924 2.53605 2.51955 2.60694 1.95360 2.57520 2.05113 2.59891 2.05065 1.93931 2.08021 2.07682 2.74465 2.06786 2.72843 2.52986 2.32943 2.67001 2.08141 2.07097 2.07813 2.12078 2.05053 2.11111 2.05862 2.03943 2.17043 1.93814 1.93263 1.91450 1.83702 1.92311 1.91732 2.04525 2.17560 2.07201 2.03275 2.04642 2.10598 2.11390 2.35237 2.08124 1.84956 1.92380 2.14373 2.21293 1.86173 2.13883 2.28262 1.84904 2.28369 2.15045 1.94063 2.03174 2.31053 1.79752 1.89278 1.87494 1.92378 1.99829 1.96543 2.07123 2.14306 1.97265 2.00813 2.15413 2.11906 2.03873 1.94131 1.85553 1.94195 1.91809 1.88528 1.92198 -0.26804 3.04889 2.91528 -0.05097 -0.16709 -3.11447 2.93134 -0.01605 0.60858 2.64285 -1.52132 -2.72267 -0.68840 1.43061 -0.53689 -2.62906 1.58800 1.03604 -2.11096 3.13186 -0.01513 -1.08131 2.05488 0.72612 2.76476 -1.38961 -1.41273 0.62591 2.75472 2.85431 -1.39024 0.73858 0.14170 -3.08349 0.24422 -3.09251 -2.81548 0.13097 3.13330 0.06619 -0.00339 -3.07050 -3.13399 -0.01460 0.00361 3.12301 0.00194 -3.13685 3.06536 -0.07343 0.00029 -3.14020 3.13876 -0.00173 -0.00246 -3.11713 3.13813 0.02346 -1.55251 1.09953 2.74628 -0.88486 0.53039 -3.10075 0.82809 -2.24873 -2.77834 0.42802 -3.04411 0.03414 1.04510 3.13275 -1.05772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000013 0.006216 0.001214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257602e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 325 A 308 A 308 523 325 62 61 1227.0834044232 31 31 31 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 -0.0244055836 0.000000 1.349417 0.000000 2.470551 1.531379 0.000000 2.823730 2.507217 1.509927 0.000000 2.405037 2.747627 2.388743 1.285425 0.000000 1.368122 2.371233 2.808792 2.422269 1.448391 0.000000 3.806688 2.607144 1.636209 2.501174 3.651417 4.263215 0.000000 4.692356 3.365870 2.751994 3.831037 4.943085 5.389748 1.342040 0.000000 5.841612 4.565364 3.855067 4.613957 5.789060 6.422365 2.232530 1.379543 0.000000 5.816130 4.692029 3.775907 4.074687 5.254050 6.126975 2.234849 2.199727 1.362756 0.000000 4.637599 3.622688 2.565990 2.699872 3.889498 4.815866 1.333285 2.136245 2.185874 1.375262 0.000000 1.095390 2.094076 3.457719 3.915956 3.411605 2.147879 4.681165 5.394369 6.571003 6.669121 5.575794 0.000000 2.018551 1.010706 2.261257 3.438267 3.748343 3.259412 2.873172 3.228212 4.461854 4.849115 4.003846 2.313030 0.000000 3.366225 3.833003 3.409724 2.059056 1.105449 2.178830 4.513562 5.841372 6.546133 5.829070 4.490717 4.274555 4.822855 0.000000 2.140064 3.357179 3.893735 3.388209 2.217352 1.089695 5.346823 6.469735 7.491567 7.158150 5.844082 2.487377 4.151300 2.508116 0.000000 4.753312 3.407993 3.070374 4.392712 5.406634 5.631132 2.091447 1.033766 2.163282 3.202314 3.125557 5.312819 3.037077 6.394198 6.690043 0.000000 6.747727 5.441088 4.845636 5.687468 6.853153 7.422872 3.258766 2.166174 1.085409 2.228822 3.255424 7.395729 5.191422 7.626648 8.490550 2.584757 0.000000 6.701590 5.655785 4.716023 4.772537 5.907335 6.893404 3.261475 3.268352 2.229109 1.085160 2.168837 7.571732 5.856539 6.327983 7.880564 4.249399 2.781456 0.000000 4.529002 3.761216 2.637375 2.175846 3.285224 4.417062 2.011682 3.088993 3.199847 2.202039 1.026348 5.538460 4.354528 3.695133 5.371981 4.024668 4.255972 2.666298 0.000000 3.380310 2.668310 1.729372 2.659598 3.356564 3.642099 2.754960 3.484455 4.663672 4.793571 3.744863 4.221466 3.189235 4.280598 4.590154 3.468225 5.524538 5.746669 3.867464 0.000000 2.971619 2.669727 2.248946 2.987009 3.258812 3.184099 3.619023 4.385242 5.632704 5.756780 4.626087 3.684232 3.235727 4.173621 3.981130 4.272263 6.493535 6.711483 4.635263 1.100788 0.000000 4.168766 3.561499 2.324134 2.729681 3.503302 4.118352 3.132513 3.953463 4.924211 4.852157 3.805622 5.097970 4.188633 4.220558 5.012580 4.111221 5.809784 5.684595 3.772400 1.098996 1.804510 0.000000 4.224618 3.234611 2.569521 3.843729 4.664202 4.821507 2.920303 3.047974 4.265814 4.786692 4.079165 4.880248 3.323508 5.642428 5.790309 2.670700 4.907841 5.805950 4.528558 1.452354 2.155822 2.131801 0.000000 5.133349 4.034380 3.132040 4.292662 5.296609 5.667798 2.958189 2.825052 3.804014 4.387453 3.928379 5.848471 4.093756 6.206321 6.677624 2.521915 4.336986 5.344663 4.490542 2.198061 3.102311 2.455544 1.094255 0.000000 4.174435 3.157729 3.154494 4.622575 5.299225 5.117926 3.422974 3.205154 4.511250 5.299798 4.728453 4.542218 2.816240 6.369772 6.039366 2.450591 4.985601 6.375122 5.309935 2.542822 2.859712 3.467332 1.443753 2.125411 0.000000 3.829896 3.187232 3.621662 4.984850 5.355832 4.837611 4.333943 4.331504 5.686973 6.388554 5.656685 3.941118 2.829802 6.426559 5.595187 3.624631 6.205667 7.469539 6.099835 2.963673 2.755481 3.976230 2.348270 3.273672 1.338835 0.000000 4.864280 3.705748 3.786068 5.288375 6.068327 5.924556 3.558268 2.884228 4.039677 5.073905 4.801382 5.158878 3.116253 7.145737 6.879679 1.896973 4.283656 6.130553 5.561893 3.548520 4.012048 4.408163 2.358887 2.586920 1.232677 2.243274 0.000000 4.351007 3.821404 4.633564 6.008494 6.279483 5.548625 5.207118 5.016916 6.317049 7.148115 6.531981 4.126109 3.160235 7.362643 6.203635 4.200018 6.700133 8.229285 7.044086 4.297344 4.046211 5.346644 3.644040 4.456306 2.344113 1.412880 2.627097 0.000000 4.032081 3.439776 4.458975 5.821555 6.093635 5.345542 4.883169 4.646061 5.886928 6.716732 6.159280 3.736153 2.585880 7.181812 6.024164 3.883826 6.254910 7.775474 6.703233 4.541699 4.394447 5.629908 3.978900 4.742386 2.661398 2.082440 2.636951 1.101432 0.000000 4.440428 4.238565 5.181006 6.424295 6.491237 5.571232 5.993653 5.962366 7.292195 8.035165 7.304434 4.023322 3.694435 7.527576 6.055250 5.209979 7.734535 9.113322 7.711492 4.787030 4.290461 5.817374 4.362480 5.276183 3.232835 2.016746 3.696331 1.095916 1.798867 0.000000 5.408697 4.761828 5.426436 6.865846 7.248923 6.601743 5.781595 5.365642 6.579220 7.557652 7.101332 5.211759 4.048304 8.340538 7.287227 4.428360 6.802267 8.630952 7.713431 4.963427 4.836771 5.951779 4.038830 4.661276 2.667073 2.081504 2.624414 1.099709 1.780945 1.799829 0.000000 C10H14BN4O2(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 0 218.9436 AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:.7217,2.4271,-1.0529;.3827,1.1304,-.8955;-.5322,.7649,.2769;-1.5389,1.8588,.5409;-1.1802,3.064,.2742;.0434,3.4267,-.4107;-1.4218,-.5627,-.0743;-1.137,-1.8322,-.4034;-2.3008,-2.55,-.5863;-3.3316,-1.6868,-.3637;-2.7523,-.4785,-.0544;1.5374,2.6556,-1.7474;.8761,.4571,-1.4653;-1.8764,3.8898,.5097;.3128,4.4708,-.5674;-.1715,-2.2003,-.4336;-2.3022,-3.6019,-.8538;-4.4053,-1.839,-.4007;-3.1476,.434,.1995;.4204,.4762,1.6911;1.173,1.2785,1.6503;-.2214,.6018,2.5744;.9641,-.8661,1.5821;.3795,-1.7028,1.9766;1.8743,-1.2586,.5324;2.8917,-.4148,.3192;1.7069,-2.2546,-.1742;3.7358,-.6987,-.7776;3.1722,-.7039,-1.7239;4.4916,.0947,-.7979;4.2201,-1.6796,-.6648; 0.5628340 0.4842509 0.3048342 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= 324 324 324 324 324 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -782.997528803180 -782.997528803 1 0.7557 7.751501803321e+02 -4.276793753853e+03 1.491587045878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572644608 LenY= 1572538542 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. 0.7557 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9344 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.16D-14 1.04D-09 XBig12= 1.77D+02 4.48D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.16D-14 1.04D-09 XBig12= 2.26D+01 9.29D-01. 93 vectors produced by pass 2 Test12= 3.16D-14 1.04D-09 XBig12= 7.46D-01 1.78D-01. 93 vectors produced by pass 3 Test12= 3.16D-14 1.04D-09 XBig12= 1.72D-02 2.84D-02. 93 vectors produced by pass 4 Test12= 3.16D-14 1.04D-09 XBig12= 2.98D-04 2.44D-03. 93 vectors produced by pass 5 Test12= 3.16D-14 1.04D-09 XBig12= 3.81D-06 1.77D-04. 93 vectors produced by pass 6 Test12= 3.16D-14 1.04D-09 XBig12= 3.46D-08 1.34D-05. 58 vectors produced by pass 7 Test12= 3.16D-14 1.04D-09 XBig12= 2.61D-10 1.42D-06. 10 vectors produced by pass 8 Test12= 3.16D-14 1.04D-09 XBig12= 2.24D-12 1.02D-07. 3 vectors produced by pass 9 Test12= 3.16D-14 1.04D-09 XBig12= 2.07D-14 1.66D-08. 1 vectors produced by pass 10 Test12= 3.16D-14 1.04D-09 XBig12= 2.41D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.16D-15 Solved reduced A of dimension 723 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.840 -4.898 185.355 -11.837 1.472 106.203 168.717 -5.735 197.254 -16.265 9.284 128.479 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 C N B N C C C N C C N H H H H H H H H C H H C H C O O C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00124 0.00180 0.06310 0.01272 0.00099 0.00315 -0.00696 -0.00167 0.00081 -0.00042 -0.00050 0.00004 -0.00033 -0.00002 -0.00024 0.00056 -0.00001 -0.00000 0.00003 -0.00174 0.00931 0.00427 0.13237 -0.00787 -0.03199 0.01394 0.04987 -0.00048 0.00085 0.00005 0.00113 -1.39602 0.58075 90.51475 4.10932 1.11327 3.53967 -7.82731 -0.53852 0.90858 -0.47066 -0.16128 0.19732 -1.46390 -0.09175 -1.08702 2.49835 -0.04755 -0.01732 0.12638 -1.95581 41.61667 19.10760 148.80422 -35.16427 -35.96240 -8.44891 -30.22898 -0.54122 3.81228 0.21698 5.05997 -0.49813 0.20723 32.29791 1.46631 0.39724 1.26304 -2.79298 -0.19216 0.32420 -0.16794 -0.05755 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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) 0 2-A -782.9975288 0.755721 0. 0.750023 2.254E-9 1.902E-5 0.2499846 0.2657602 -782.7317686 -782.7308244 -782.7918196 10.1999937,-3.9112973,-6.2886964,-7.4878063,-3.1546246,-0.3964104 C01 [X(C10H14B1N4O2)] 1.3167075 0.8188948 -0.8951944 0.5089657 0.7359629 0.1895483 0.2217652 0.8532869 -0.0227234 0.1344528 0.1327632 0.0587591 -0.9997845 -0.818783 -0.258072 -0.0180564 -0.4645089 0.1595891 -0.236541 -0.3050001 -0.7164623 1.0679001 0.110209 0.0375027 0.1896843 0.2996489 0.035517 0.4108509 0.7907294 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AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-2.8996,.5109,-.3209;-1.6901,1.0082,.0119;-.7104,.0851,.7421;-.8489,-1.3402,.2634;-2.0125,-1.7166,-.1323;-3.1478,-.8345,-.3083;.8364,.5022,.4096;1.5731,1.6117,.5744;2.8569,1.4045,.1138;2.9036,.1243,-.3508;1.6456,-.3952,-.1539;-3.668,1.2226,-.6415;-1.5593,2.0041,-.1005;-2.1554,-2.77,-.4354;-4.1221,-1.2226,-.6038;1.2148,2.457,1.0497;3.6231,2.1722,.1552;3.7172,-.4406,-.7942;1.2423,-1.3211,-.3373;-.9886,.1719,2.4468;-2.0871,.1781,2.5181;-.5827,-.7371,2.9122;-.3466,1.3815,2.9306;.6998,1.3301,3.2463;-.7431,2.7023,2.5029;-2.0616,2.9335,2.5247;.05,3.545,2.0782;-2.5005,4.1696,1.9999;-2.2138,4.2782,.942;-3.5925,4.1732,2.0926;-2.0708,5.0147,2.5572; Gaussian 16 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C10H14BN4O2)] 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 0 218.9436 AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:-2.8996,.5109,-.3209;-1.6901,1.0082,.0119;-.7104,.0851,.7421;-.8489,-1.3402,.2634;-2.0125,-1.7166,-.1323;-3.1478,-.8345,-.3083;.8364,.5022,.4096;1.5731,1.6117,.5744;2.8569,1.4045,.1138;2.9036,.1243,-.3508;1.6456,-.3952,-.1539;-3.668,1.2226,-.6415;-1.5593,2.0041,-.1005;-2.1554,-2.77,-.4354;-4.1221,-1.2226,-.6038;1.2148,2.457,1.0497;3.6231,2.1722,.1552;3.7172,-.4406,-.7942;1.2423,-1.3211,-.3373;-.9886,.1719,2.4468;-2.0871,.1781,2.5181;-.5827,-.7371,2.9122;-.3466,1.3815,2.9306;.6998,1.3301,3.2463;-.7431,2.7023,2.5029;-2.0616,2.9335,2.5247;.05,3.545,2.0782;-2.5005,4.1696,1.9999;-2.2138,4.2782,.942;-3.5925,4.1732,2.0926;-2.0708,5.0147,2.5572; chk=79_COOME_p.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 12 14 11 14 12 12 12 14 12 12 14 1 1 1 1 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12.0000000 14.0030740 11.0093053 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 3 2 0 0 0 2 0 0 2 1 1 1 1 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3.6000000 4.5500000 2.7500000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "79_COOME_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 822 A 723 A 723 1105 822 62 61 1227.0834044232 31 31 31 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 -0.0244055836 0.000000 1.349417 0.000000 2.470551 1.531379 0.000000 2.823730 2.507217 1.509927 0.000000 2.405037 2.747627 2.388743 1.285425 0.000000 1.368122 2.371233 2.808792 2.422269 1.448391 0.000000 3.806688 2.607144 1.636209 2.501174 3.651417 4.263215 0.000000 4.692356 3.365870 2.751994 3.831037 4.943085 5.389748 1.342040 0.000000 5.841612 4.565364 3.855067 4.613957 5.789060 6.422365 2.232530 1.379543 0.000000 5.816130 4.692029 3.775907 4.074687 5.254050 6.126975 2.234849 2.199727 1.362756 0.000000 4.637599 3.622688 2.565990 2.699872 3.889498 4.815866 1.333285 2.136245 2.185874 1.375262 0.000000 1.095390 2.094076 3.457719 3.915956 3.411605 2.147879 4.681165 5.394369 6.571003 6.669121 5.575794 0.000000 2.018551 1.010706 2.261257 3.438267 3.748343 3.259412 2.873172 3.228212 4.461854 4.849115 4.003846 2.313030 0.000000 3.366225 3.833003 3.409724 2.059056 1.105449 2.178830 4.513562 5.841372 6.546133 5.829070 4.490717 4.274555 4.822855 0.000000 2.140064 3.357179 3.893735 3.388209 2.217352 1.089695 5.346823 6.469735 7.491567 7.158150 5.844082 2.487377 4.151300 2.508116 0.000000 4.753312 3.407993 3.070374 4.392712 5.406634 5.631132 2.091447 1.033766 2.163282 3.202314 3.125557 5.312819 3.037077 6.394198 6.690043 0.000000 6.747727 5.441088 4.845636 5.687468 6.853153 7.422872 3.258766 2.166174 1.085409 2.228822 3.255424 7.395729 5.191422 7.626648 8.490550 2.584757 0.000000 6.701590 5.655785 4.716023 4.772537 5.907335 6.893404 3.261475 3.268352 2.229109 1.085160 2.168837 7.571732 5.856539 6.327983 7.880564 4.249399 2.781456 0.000000 4.529002 3.761216 2.637375 2.175846 3.285224 4.417062 2.011682 3.088993 3.199847 2.202039 1.026348 5.538460 4.354528 3.695133 5.371981 4.024668 4.255972 2.666298 0.000000 3.380310 2.668310 1.729372 2.659598 3.356564 3.642099 2.754960 3.484455 4.663672 4.793571 3.744863 4.221466 3.189235 4.280598 4.590154 3.468225 5.524538 5.746669 3.867464 0.000000 2.971619 2.669727 2.248946 2.987009 3.258812 3.184099 3.619023 4.385242 5.632704 5.756780 4.626087 3.684232 3.235727 4.173621 3.981130 4.272263 6.493535 6.711483 4.635263 1.100788 0.000000 4.168766 3.561499 2.324134 2.729681 3.503302 4.118352 3.132513 3.953463 4.924211 4.852157 3.805622 5.097970 4.188633 4.220558 5.012580 4.111221 5.809784 5.684595 3.772400 1.098996 1.804510 0.000000 4.224618 3.234611 2.569521 3.843729 4.664202 4.821507 2.920303 3.047974 4.265814 4.786692 4.079165 4.880248 3.323508 5.642428 5.790309 2.670700 4.907841 5.805950 4.528558 1.452354 2.155822 2.131801 0.000000 5.133349 4.034380 3.132040 4.292662 5.296609 5.667798 2.958189 2.825052 3.804014 4.387453 3.928379 5.848471 4.093756 6.206321 6.677624 2.521915 4.336986 5.344663 4.490542 2.198061 3.102311 2.455544 1.094255 0.000000 4.174435 3.157729 3.154494 4.622575 5.299225 5.117926 3.422974 3.205154 4.511250 5.299798 4.728453 4.542218 2.816240 6.369772 6.039366 2.450591 4.985601 6.375122 5.309935 2.542822 2.859712 3.467332 1.443753 2.125411 0.000000 3.829896 3.187232 3.621662 4.984850 5.355832 4.837611 4.333943 4.331504 5.686973 6.388554 5.656685 3.941118 2.829802 6.426559 5.595187 3.624631 6.205667 7.469539 6.099835 2.963673 2.755481 3.976230 2.348270 3.273672 1.338835 0.000000 4.864280 3.705748 3.786068 5.288375 6.068327 5.924556 3.558268 2.884228 4.039677 5.073905 4.801382 5.158878 3.116253 7.145737 6.879679 1.896973 4.283656 6.130553 5.561893 3.548520 4.012048 4.408163 2.358887 2.586920 1.232677 2.243274 0.000000 4.351007 3.821404 4.633564 6.008494 6.279483 5.548625 5.207118 5.016916 6.317049 7.148115 6.531981 4.126109 3.160235 7.362643 6.203635 4.200018 6.700133 8.229285 7.044086 4.297344 4.046211 5.346644 3.644040 4.456306 2.344113 1.412880 2.627097 0.000000 4.032081 3.439776 4.458975 5.821555 6.093635 5.345542 4.883169 4.646061 5.886928 6.716732 6.159280 3.736153 2.585880 7.181812 6.024164 3.883826 6.254910 7.775474 6.703233 4.541699 4.394447 5.629908 3.978900 4.742386 2.661398 2.082440 2.636951 1.101432 0.000000 4.440428 4.238565 5.181006 6.424295 6.491237 5.571232 5.993653 5.962366 7.292195 8.035165 7.304434 4.023322 3.694435 7.527576 6.055250 5.209979 7.734535 9.113322 7.711492 4.787030 4.290461 5.817374 4.362480 5.276183 3.232835 2.016746 3.696331 1.095916 1.798867 0.000000 5.408697 4.761828 5.426436 6.865846 7.248923 6.601743 5.781595 5.365642 6.579220 7.557652 7.101332 5.211759 4.048304 8.340538 7.287227 4.428360 6.802267 8.630952 7.713431 4.963427 4.836771 5.951779 4.038830 4.661276 2.667073 2.081504 2.624414 1.099709 1.780945 1.799829 0.000000 C10H14BN4O2(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 0 218.9436 AuxInfo=1/0/N:28,6,23,20,1,5,9,10,25,7,3,8,11,2,4,27,26/E:(7,8)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,15.2,16.1/rA:31nC3NB4N2C3C3C3NC3C3NHHHHHHHHCHHC3HC3OO1CHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s9;s7s10;s1;s2;s5;s6;s8;s9;s10;s11;s3;s20;s20;s20;s23;s23;s25;s25;s26;s28;s28;s28;/rC:.7217,2.4271,-1.0529;.3827,1.1304,-.8955;-.5322,.7649,.2769;-1.5389,1.8588,.5409;-1.1802,3.064,.2742;.0434,3.4267,-.4107;-1.4218,-.5627,-.0743;-1.137,-1.8322,-.4034;-2.3008,-2.55,-.5863;-3.3316,-1.6868,-.3637;-2.7523,-.4785,-.0544;1.5374,2.6556,-1.7474;.8761,.4571,-1.4653;-1.8764,3.8898,.5097;.3128,4.4708,-.5674;-.1715,-2.2003,-.4336;-2.3022,-3.6019,-.8538;-4.4053,-1.839,-.4007;-3.1476,.434,.1995;.4204,.4762,1.6911;1.173,1.2785,1.6503;-.2214,.6018,2.5744;.9641,-.8661,1.5821;.3795,-1.7028,1.9766;1.8743,-1.2586,.5324;2.8917,-.4148,.3192;1.7069,-2.2546,-.1742;3.7358,-.6987,-.7776;3.1722,-.7039,-1.7239;4.4916,.0947,-.7979;4.2201,-1.6796,-.6648; 0.5628340 0.4842509 0.3048342 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= 817 817 817 817 817 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -783.449928837119 -783.648581612202 -0.198652775083 -783.854172649992 -0.205591037790 -783.854461482965 -0.000288832973 -783.854513302884 -0.000051819919 -783.854528211458 -0.000014908574 -783.854529093637 -0.000000882179 -783.854529424645 -0.000000331009 -783.854529486081 -0.000000061436 -783.854529504860 -0.000000018778 -783.854529512255 -0.000000007396 -783.854529513532 -0.000000001276 -783.854529513834 -0.000000000302 -783.854529513909 -0.000000000075 -783.854529513949 -0.000000000040 -783.854529514 15 0.7560 7.798931832395e+02 -4.282992821708e+03 1.492186110115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571495002 LenY= 1570818496 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. 0.7560 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 C N B N C C C N C C N H H H H H H H H C H H C H C O O C H H H 13 14 11 14 13 13 13 14 13 13 14 1 1 1 1 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 -0.00075 -0.00071 0.04647 0.01000 -0.00003 0.00145 -0.00603 -0.00117 0.00049 -0.00026 -0.00051 0.00005 -0.00034 0.00002 -0.00025 0.00054 -0.00000 -0.00001 0.00003 -0.00604 0.01037 0.00472 0.04734 -0.00747 -0.02827 0.00572 0.01931 -0.00027 0.00097 0.00005 0.00120 -0.84294 -0.22794 66.65146 3.22970 -0.03049 1.63332 -6.78245 -0.37840 0.55645 -0.29556 -0.16553 0.21202 -1.53228 0.08821 -1.09713 2.40283 -0.02209 -0.02634 0.13373 -6.78786 46.37448 21.07843 53.21366 -33.40655 -31.78316 -3.46857 -11.70797 -0.30833 4.34263 0.23586 5.35394 -0.30078 -0.08134 23.78290 1.15244 -0.01088 0.58281 -2.42015 -0.13502 0.19855 -0.10546 -0.05907 0.07565 -0.54675 0.03148 -0.39148 0.85739 -0.00788 -0.00940 0.04772 -2.42208 16.54757 7.52131 18.98796 -11.92029 -11.34102 -1.23767 -4.17769 -0.11002 1.54956 0.08416 1.91042 -0.28118 -0.07603 22.23253 1.07731 -0.01017 0.54482 -2.26238 -0.12622 0.18561 -0.09859 -0.05522 0.07072 -0.51111 0.02942 -0.36596 0.80150 -0.00737 -0.00879 0.04461 -2.26419 15.46886 7.03101 17.75016 -11.14323 -10.60172 -1.15699 -3.90536 -0.10285 1.44855 0.07868 1.78588 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 -0.001780 0.003384 -0.007764 0.024286 -0.002971 -0.005486 0.001599 0.003375 0.000522 0.002367 0.001465 -0.001103 -0.003378 -0.000156 -0.001659 0.001992 0.000445 0.001064 0.002890 0.001786 -0.005476 0.003041 0.125203 -0.002316 0.030451 -0.023879 0.188469 0.001131 -0.000266 0.001916 0.002879 0.003527 -0.023194 -0.029912 0.003219 -0.001368 -0.006534 -0.002527 0.000414 -0.001298 -0.000648 -0.003126 0.000786 -0.001708 0.001618 0.002465 -0.002658 0.000155 -0.000490 -0.001296 -0.056613 0.011666 -0.005014 -0.396683 0.004383 -0.002355 -0.019519 0.022569 -0.002594 -0.002032 -0.001570 -0.001741 -0.001747 0.019809 0.037677 -0.027505 0.004340 0.012020 0.000928 -0.003789 0.000776 -0.001719 0.001661 0.000317 0.005086 -0.001461 -0.000807 0.000666 -0.000600 -0.000574 -0.001593 0.054827 -0.006190 0.001972 0.271480 -0.002067 -0.028097 0.043398 -0.211038 0.001463 0.002298 -0.000346 -0.001138 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 -0.000279 -0.002437 -0.018264 -0.028881 0.000726 -0.001306 -0.000429 0.003310 0.002134 0.000731 0.000462 0.000386 -0.002689 -0.001926 0.000275 0.003877 0.001346 0.000447 -0.000679 -0.007951 0.008042 -0.005609 0.023525 0.038492 -0.047449 -0.062593 -0.360273 0.000976 0.000768 0.001333 -0.000985 -0.002329 0.035453 0.052225 0.009093 0.006998 0.010948 0.005494 0.005421 0.000422 0.001179 0.002816 -0.000737 -0.000473 0.000421 0.000513 0.005342 0.000909 0.000545 0.001226 0.093005 -0.001916 -0.008639 0.590549 -0.000284 0.011389 0.075263 0.181636 -0.004212 -0.003243 -0.002421 -0.003077 -0.002917 -0.004668 -0.027080 -0.014267 0.003111 -0.003862 -0.005078 0.004117 -0.000530 0.001043 0.000532 -0.001732 -0.002430 -0.000121 -0.001262 0.007344 0.000869 0.000182 -0.000230 0.000363 -0.002189 0.006074 0.025724 -0.034266 -0.009071 -0.097894 -0.129568 -0.001525 -0.000670 -0.000824 0.000976 0.6073 0.282 0.7428 0.7864 -0.3467 -0.5113 0.1134 0.8946 -0.4323 -0.0048 -1.0E-4 0.0049 -0.639 -0.019 0.658 -0.228 -0.007 0.235 -0.213 -0.006 0.219 1 C 13 0.6623 -0.486 -0.5702 0.4209 0.871 -0.2535 0.6198 -0.0721 0.7814 -0.0253 -0.023 0.0484 -0.978 -0.888 1.865 -0.349 -0.317 0.666 -0.326 -0.296 0.622 2 N 14 0.8497 0.1521 -0.5048 0.02 0.9475 0.3192 0.5269 -0.2813 0.802 -0.0421 -0.0394 0.0815 -7.202 -6.75 13.951 -2.57 -2.408 4.978 -2.402 -2.251 4.654 3 B 11 0.0583 0.4036 0.9131 0.6103 0.7094 -0.3525 0.79 -0.5778 0.2049 -0.0332 -0.0145 0.0478 -1.282 -0.561 1.842 -0.457 -0.2 0.657 -0.428 -0.187 0.615 4 N 14 0.8233 0.1789 -0.5386 -0.2952 0.9455 -0.1372 0.4847 0.2719 0.8313 -0.0074 -0.002 0.0094 -0.992 -0.275 1.266 -0.354 -0.098 0.452 -0.331 -0.092 0.422 5 C 13 0.8848 -0.133 -0.4467 0.1913 0.9776 0.0878 0.425 -0.1631 0.8904 -0.0108 -0.0071 0.018 -1.452 -0.958 2.409 -0.518 -0.342 0.86 -0.484 -0.319 0.804 6 C 13 -0.371 0.6597 0.6536 0.7008 0.6606 -0.269 0.6093 -0.3582 0.7074 -0.0073 -9.0E-4 0.0082 -0.982 -0.123 1.104 -0.35 -0.044 0.394 -0.327 -0.041 0.368 7 C 13 -0.3462 -0.3182 0.8825 -0.5891 0.8059 0.0595 0.7301 0.4993 0.4665 -0.0074 -0.0017 0.0091 -0.285 -0.066 0.351 -0.102 -0.023 0.125 -0.095 -0.022 0.117 8 N 14 -0.5438 0.8188 0.1839 0.0537 -0.1847 0.9813 0.8375 0.5435 0.0565 -0.0028 9.0E-4 0.0019 -0.38 0.121 0.26 -0.136 0.043 0.093 -0.127 0.04 0.087 9 C 13 -0.1473 -0.4501 0.8808 -0.3695 0.851 0.3731 0.9175 0.2705 0.2916 -0.0024 -5.0E-4 0.003 -0.329 -0.068 0.397 -0.117 -0.024 0.142 -0.11 -0.023 0.132 10 C 13 -0.0506 0.9955 -0.0797 0.7208 -0.0188 -0.6929 0.6913 0.0926 0.7166 -0.0032 -0.0013 0.0044 -0.123 -0.048 0.171 -0.044 -0.017 0.061 -0.041 -0.016 0.057 11 N 14 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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) GINC-BERON01 GRUFOR 2024-09-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-783.8545295 S2=0.755999 S2-1=0. 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