Gaussian 16 GINC-BERON205 GRUFOR coments ES64L-G16RevC.02 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 83 84 392 (5D, 7F) def2SVP 105 105 C1[X(C12H14BN4O6)] C1[X(C12H14BN4O6)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 306.9625999999999 0 2 AuxInfo=1/0/N:6,7,18,20,16,17,5,1,11,10,14,15,23,22;30,34,2,25,24,29,28,26,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1;4.3,5.3,6.1,7.1/rA:37nBCHHC3C3C3HHNNHHN2N2C3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:;s2;s2;s1;;s6;s6;s7;s5s7;s5s6;s10;s11;s1;s1;s14;s15s16;s16;s18;s17;s20;s20;s18;s2;s2;s25;s24;s24;s25;s26;s30;s30;s30;s27;s34;s34;s34;/rC:-1.0568,-1.1307,-.3856;1.9405,2.2132,.5981;1.2083,2.768,-.0108;2.4916,2.9252,1.2273;-.1573,-2.3097,-.1575;.67,-4.4074,.1689;1.7046,-3.5444,.263;.6556,-5.4904,.2489;2.7507,-3.74,.4804;1.2322,-2.2602,.0235;-.4865,-3.6667,-.0475;1.6451,-1.4415,.4691;-1.32,-4.0565,-.4628;-.6524,.2255,-.7351;-2.5071,-1.0105,-.2615;-1.7533,1.0384,-.7819;-2.8794,.287,-.4928;-1.6697,2.4624,-1.0653;-2.6394,3.0088,-1.1123;-4.275,.7025,-.3959;-4.4863,1.7783,-.5952;-5.1625,-.0725,-.1134;-.6194,3.0449,-1.2472;2.9173,1.5029,-.306;1.1956,1.2392,1.4824;.0854,1.7706,1.9695;2.2714,.6314,-1.1;4.1014,1.678,-.3467;1.5657,.1163,1.7315;-.7449,.9133,2.744;-1.5806,1.5314,3.0883;-1.1133,.0847,2.1207;-.1924,.5009,3.5993;3.0589,-.1608,-1.9788;3.5033,.4647,-2.7658;3.8634,-.6632,-1.4246;2.3771,-.9018,-2.4094; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=7_a_2COOMe.log chk=7_a_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 12 1 1 12 12 12 1 1 14 14 1 1 14 14 12 12 12 1 12 1 16 16 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 1 1 2 2 1 1 2 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 2 5 5 6 6 6 7 7 10 11 12 14 15 16 16 17 18 18 20 20 24 24 25 25 26 27 30 30 30 34 34 34 5 14 15 3 4 24 25 10 11 7 8 11 9 10 12 13 29 16 17 17 18 20 19 23 21 22 27 28 26 29 30 34 31 32 33 35 36 37 1.5004 1.4577 1.4605 1.102 1.0985 1.5086 1.5118 1.4021 1.4007 1.3506 1.086 1.3902 1.0862 1.3891 1.0195 1.0095 2.0067 1.3693 1.3695 1.3843 1.4543 1.4594 1.114 1.2147 1.1143 1.2116 1.3444 1.1976 1.3237 1.2083 1.4227 1.4212 1.0949 1.1004 1.0985 1.0992 1.0985 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 14 3 3 3 4 4 24 1 1 10 7 7 8 6 6 9 5 5 7 5 5 6 10 1 1 14 14 17 15 15 16 16 16 19 17 17 21 2 2 27 2 2 26 25 24 12 26 26 26 31 31 32 27 27 27 35 35 36 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 14 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 25 25 25 26 27 29 30 30 30 30 30 30 34 34 34 34 34 34 14 15 15 4 24 25 24 25 25 10 11 11 8 11 11 9 10 10 7 12 12 6 13 13 29 16 17 17 18 18 16 20 20 19 23 23 21 22 22 27 28 28 26 29 29 30 34 25 31 32 33 32 33 33 35 36 37 36 37 37 126.9548 130.3188 102.669 108.873 109.6385 108.67 108.882 109.2541 111.4834 125.8756 129.2249 104.8861 129.9557 107.918 122.1217 129.542 108.551 121.9067 109.0684 119.0847 121.9599 109.4457 122.3958 123.0364 151.9289 109.7193 109.4836 108.9463 122.8003 128.2377 109.1708 121.2307 129.5885 116.0046 123.2597 120.7355 116.3791 122.2669 121.3539 110.3716 126.2766 123.3465 111.7071 124.6388 123.6501 116.6107 117.4071 127.1482 106.049 109.9174 110.8852 110.3436 110.552 109.0687 110.4621 110.4167 105.9774 108.989 110.8049 110.1704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 5 15 5 14 3 3 4 4 25 25 3 3 4 4 24 24 1 1 11 11 1 1 10 10 8 8 11 11 7 7 8 8 6 6 9 9 5 7 10 1 1 1 1 14 14 18 18 14 14 17 17 15 15 16 16 2 28 2 29 2 26 25 25 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 12 14 14 15 15 16 16 16 16 16 16 16 16 17 17 17 17 24 24 25 25 25 25 26 26 26 27 27 27 5 5 5 5 14 14 15 15 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 11 11 11 11 7 7 7 7 11 11 11 11 10 10 10 10 12 12 29 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 27 27 26 26 29 29 30 30 30 34 34 34 10 11 10 11 16 16 17 17 27 28 27 28 27 28 26 29 26 29 26 29 7 12 7 12 6 13 6 13 9 10 9 10 5 13 5 13 5 12 5 12 29 29 25 17 18 16 20 15 20 15 20 19 23 19 23 21 22 21 22 34 34 30 30 12 12 31 32 33 35 36 37 13.6942 -167.8479 -163.06 15.3979 -176.4865 0.9775 176.3115 -1.0305 -60.3985 118.7888 -179.413 -0.2258 59.9799 -120.8328 -39.9893 140.7116 78.6762 -100.6229 -160.9352 19.7657 177.4666 31.0439 -1.2973 -147.7201 -179.6982 24.9711 -0.9911 -156.3218 -2.768 177.0417 176.4467 -3.7436 2.9696 158.1105 -177.7412 -22.6003 3.1818 148.4543 -176.9911 -31.7186 29.028 -112.9398 -89.8979 -0.5919 178.0782 0.7354 -178.22 -0.0908 178.7502 -178.6676 0.1734 177.8427 -1.9752 -3.7588 176.4233 179.6902 -0.2307 0.9705 -178.9504 -177.56 3.2244 175.8659 -4.8269 -69.4152 111.3671 177.7998 -62.9255 57.7503 -68.7722 51.8564 171.15 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 415 A 392 A 673 415 1983.8347909942 37 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 42 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00119 0.00289 0.00592 0.00704 0.00847 0.01011 0.01298 0.01394 0.01435 0.01508 0.01602 0.01726 0.01890 0.01910 0.02177 0.02219 0.02417 0.02539 0.02847 0.02980 0.03587 0.04160 0.04380 0.04586 0.04770 0.05334 0.06551 0.07282 0.07414 0.09075 0.10152 0.10218 0.10287 0.10577 0.10689 0.13666 0.15114 0.15540 0.15937 0.15984 0.16003 0.16006 0.16012 0.16021 0.16047 0.16048 0.16098 0.16298 0.18107 0.21907 0.21982 0.22597 0.22897 0.24241 0.24359 0.24725 0.24833 0.25029 0.25155 0.25215 0.26092 0.26909 0.28413 0.30161 0.31521 0.31872 0.32042 0.32187 0.32329 0.33611 0.33765 0.33831 0.33844 0.33850 0.34014 0.34151 0.34225 0.34273 0.35261 0.35290 0.36077 0.36929 0.39504 0.40221 0.41354 0.42273 0.42895 0.43529 0.44902 0.46046 0.46728 0.48276 0.48867 0.50914 0.55850 0.56606 0.58637 0.65568 0.72127 0.97978 0.98987 1.05889 1.08307 2.47722 -7.49542199e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.95658 2.72983 2.73472 2.08297 2.07512 2.84723 2.84271 2.52589 2.54054 2.58137 2.05071 2.59374 2.05112 2.59096 1.96847 1.92278 3.16538 2.47919 2.47592 2.81917 2.79904 2.80720 2.11158 2.28531 2.11613 2.27732 2.53100 2.27044 2.48346 2.30085 2.68025 2.67488 2.06921 2.07793 2.07671 2.07766 2.07921 2.07259 2.21038 2.06914 2.00218 1.89141 1.95037 1.84166 1.89584 1.90271 1.97944 2.28881 2.14080 1.85287 2.28556 1.85026 2.14736 2.27826 1.86595 2.13897 1.92568 2.11749 2.23994 1.93002 2.10719 2.24595 2.87492 1.77095 1.77377 1.94062 2.13261 2.20837 1.93664 2.15298 2.19347 2.02904 2.15884 2.09515 2.01337 2.16908 2.10074 1.95481 2.18241 2.14591 1.94284 2.19590 2.14296 2.04190 2.03260 2.29750 1.85185 1.90875 1.93919 1.92338 1.92759 1.91239 1.93748 1.93703 1.85315 1.89149 1.91975 1.92515 0.01660 -3.07860 3.09630 0.00110 3.05277 -0.02898 -3.07446 0.01247 -0.94931 2.18074 -3.03505 0.09501 1.12974 -2.02339 -1.00973 2.18939 1.01852 -2.06555 3.13307 0.04900 -3.09975 0.03019 0.00118 3.13112 3.10388 -0.02950 -0.00134 -3.13472 0.00030 -3.13915 3.13920 -0.00024 0.00099 3.13354 3.14016 -0.01047 -0.00058 -3.12949 -3.14024 0.01404 0.59604 -2.55948 -1.14723 0.03207 -3.05279 0.00806 3.13537 -0.02837 3.12792 3.05346 -0.07344 -2.91510 0.24513 0.29235 -2.83061 -3.12793 0.01441 -0.00277 3.13958 -3.13767 0.01519 2.98814 -0.20894 -1.03367 2.17167 3.13372 -1.07525 1.03803 -1.06194 1.04282 3.13516 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00004 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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2.47920 2.47590 2.81918 2.79905 2.80727 2.11157 2.28532 2.11611 2.27731 2.53099 2.27045 2.48342 2.30089 2.68028 2.67488 2.06921 2.07793 2.07670 2.07766 2.07920 2.07259 2.21038 2.06909 2.00222 1.89142 1.95034 1.84162 1.89590 1.90273 1.97943 2.28880 2.14078 1.85290 2.28557 1.85027 2.14734 2.27825 1.86596 2.13897 1.92565 2.11748 2.23998 1.92999 2.10724 2.24593 2.87536 1.77093 1.77372 1.94063 2.13266 2.20830 1.93667 2.15293 2.19349 2.02904 2.15885 2.09515 2.01340 2.16904 2.10074 1.95479 2.18241 2.14592 1.94287 2.19587 2.14297 2.04195 2.03262 2.29765 1.85184 1.90873 1.93918 1.92338 1.92762 1.91239 1.93747 1.93703 1.85316 1.89150 1.91971 1.92518 0.01673 -3.07834 3.09630 0.00123 3.05264 -0.02898 -3.07424 0.01258 -0.94879 2.18132 -3.03455 0.09555 1.13017 -2.02291 -1.00983 2.18904 1.01841 -2.06590 3.13304 0.04873 -3.09962 0.03023 0.00120 3.13104 3.10379 -0.02969 -0.00132 -3.13481 -0.00008 -3.13934 3.13907 -0.00018 0.00094 3.13361 3.14034 -0.01018 -0.00064 -3.12943 -3.14012 0.01427 0.59490 -2.56074 -1.14573 0.03196 -3.05264 0.00790 3.13537 -0.02818 3.12793 3.05339 -0.07368 -2.91558 0.24462 0.29216 -2.83084 -3.12824 0.01412 -0.00288 3.13949 -3.13742 0.01538 2.98800 -0.20884 -1.03393 2.17114 3.13341 -1.07557 1.03770 -1.06295 1.04182 3.13420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.001413 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.616164e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 2 5 5 6 6 6 7 7 10 11 12 14 15 16 16 17 18 18 20 20 24 24 25 25 26 27 30 30 30 34 34 34 5 14 15 3 4 24 25 10 11 7 8 11 9 10 12 13 29 16 17 17 18 20 19 23 21 22 27 28 26 29 30 34 31 32 33 35 36 37 1.5646 1.4446 1.4472 1.1023 1.0981 1.5067 1.5043 1.3366 1.3444 1.366 1.0852 1.3726 1.0854 1.3711 1.0417 1.0175 1.675 1.3119 1.3102 1.4918 1.4812 1.4855 1.1174 1.2093 1.1198 1.2051 1.3393 1.2015 1.3142 1.2176 1.4183 1.4155 1.095 1.0996 1.0989 1.0994 1.1003 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 14 3 3 3 4 4 24 1 1 10 7 7 8 6 6 9 5 5 7 5 5 6 10 1 1 14 14 17 15 15 16 16 16 19 17 17 21 2 2 27 2 2 26 25 24 12 26 26 26 31 31 32 27 27 27 35 35 36 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 14 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 25 25 25 26 27 29 30 30 30 30 30 30 34 34 34 34 34 34 14 15 15 4 24 25 24 25 25 10 11 11 8 11 11 9 10 10 7 12 12 6 13 13 29 16 17 17 18 18 16 20 20 19 23 23 21 22 22 27 28 28 26 29 29 30 34 25 31 32 33 32 33 33 35 36 37 36 37 37 126.6453 118.5528 114.7167 108.3697 111.7477 105.5194 108.6238 109.0173 113.4138 131.1392 122.6588 106.1614 130.9529 106.0122 123.0347 130.5347 106.911 122.5542 110.3334 121.3232 128.3394 110.582 120.7328 128.6832 164.7208 101.4682 101.6295 111.1895 122.1898 126.5301 110.9614 123.3566 125.6764 116.2556 123.6926 120.0432 115.3575 124.2792 120.3633 112.0023 125.0427 122.9516 111.3165 125.8159 122.7824 116.9923 116.4595 131.6372 106.1031 109.3631 111.1071 110.2015 110.4425 109.5719 111.0093 110.9834 106.1779 108.3746 109.9936 110.303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 5 15 5 14 3 3 4 4 25 25 3 3 4 4 24 24 1 1 11 11 1 1 10 10 8 8 11 11 7 7 8 8 6 6 9 9 5 7 10 1 1 1 1 14 14 18 18 14 14 17 17 15 15 16 16 2 28 2 29 2 26 25 25 25 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 12 14 14 15 15 16 16 16 16 16 16 16 16 17 17 17 17 24 24 25 25 25 25 26 26 26 27 27 5 5 5 5 14 14 15 15 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 11 11 11 11 7 7 7 7 11 11 11 11 10 10 10 10 12 12 29 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 27 27 26 26 29 29 30 30 30 34 34 10 11 10 11 16 16 17 17 27 28 27 28 27 28 26 29 26 29 26 29 7 12 7 12 6 13 6 13 9 10 9 10 5 13 5 13 5 12 5 12 29 29 25 17 18 16 20 15 20 15 20 19 23 19 23 21 22 21 22 34 34 30 30 12 12 31 32 33 35 36 0.9513 -176.3905 177.4051 0.0632 174.9106 -1.6605 -176.1536 0.7146 -54.3916 124.9472 -173.8953 5.4434 64.7294 -115.9319 -57.8532 125.4428 58.357 -118.3471 179.5115 2.8074 -177.6028 1.7297 0.0674 179.3999 177.8392 -1.6903 -0.0768 -179.6063 0.017 -179.8598 179.8629 -0.0139 0.0568 179.5387 179.9179 -0.6002 -0.0335 -179.3065 -179.9224 0.8046 34.1505 -146.6475 -65.7313 1.8372 -174.9118 0.462 179.6434 -1.6254 179.2164 174.9505 -4.2077 -167.0227 14.045 16.7502 -162.182 -179.2174 0.8259 -0.1585 179.8848 -179.7751 0.8701 171.2075 -11.9714 -59.225 124.4276 179.5487 -61.6071 59.475 -60.8449 59.7493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0292454500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.9625999999999 AuxInfo=1/0/N:6,7,18,20,16,17,5,1,11,10,14,15,23,22;30,34,2,25,24,29,28,26,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1;4.3,5.3,6.1,7.1/rA:37nBCHHC3C3C3HHNNHHN2N2C3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:;s2;s2;s1;;s6;s6;s7;s5s7;s5s6;s10;s11;s1;s1;s14;s15s16;s16;s18;s17;s20;s20;s18;s2;s2;s25;s24;s24;s25;s26;s30;s30;s30;s27;s34;s34;s34;/rC:-1.0568,-1.1307,-.3855;1.9405,2.2132,.5981;1.2083,2.768,-.0108;2.4916,2.9252,1.2273;-.1573,-2.3097,-.1575;.67,-4.4074,.1689;1.7046,-3.5444,.263;.6556,-5.4904,.2489;2.7507,-3.74,.4804;1.2322,-2.2602,.0235;-.4865,-3.6667,-.0475;1.6451,-1.4415,.4691;-1.32,-4.0565,-.4628;-.6524,.2255,-.7351;-2.5071,-1.0105,-.2615;-1.7533,1.0384,-.7819;-2.8794,.287,-.4928;-1.6697,2.4624,-1.0653;-2.6394,3.0088,-1.1123;-4.275,.7025,-.3959;-4.4863,1.7783,-.5952;-5.1625,-.0725,-.1134;-.6194,3.0449,-1.2472;2.9173,1.5029,-.306;1.1956,1.2392,1.4824;.0854,1.7706,1.9695;2.2714,.6314,-1.1;4.1014,1.678,-.3467;1.5657,.1163,1.7315;-.7449,.9133,2.744;-1.5806,1.5314,3.0883;-1.1133,.0847,2.1207;-.1924,.5009,3.5993;3.0589,-.1608,-1.9788;3.5033,.4647,-2.7658;3.8634,-.6632,-1.4246;2.3771,-.9018,-2.4094; 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0.000000 4.202612 0.000000 3.854184 1.102263 0.000000 5.275851 1.098105 1.784301 0.000000 1.564552 4.589054 4.597934 5.660788 0.000000 3.728808 6.337216 6.560389 7.345539 2.233535 0.000000 3.761302 5.460201 5.873907 6.388033 2.222636 1.366002 0.000000 4.686179 7.388562 7.613574 8.389203 3.261822 1.085190 2.233116 0.000000 4.742130 5.792276 6.373683 6.605357 3.248943 2.229632 1.085405 2.782696 0.000000 2.643119 4.265416 4.594228 5.245871 1.336646 2.198959 1.371080 3.267089 2.158594 0.000000 2.554473 5.860302 5.865330 6.932734 1.344395 1.372550 2.187284 2.164601 3.255808 2.143450 0.000000 2.921913 3.435328 3.915349 4.345827 2.078305 3.215796 2.176423 4.264150 2.603166 1.041667 3.135333 0.000000 2.744762 6.496301 6.350328 7.588921 2.059319 2.159843 3.182795 2.602664 4.232952 3.108100 1.017493 4.051938 0.000000 1.444565 3.167421 2.649895 4.161013 2.689334 4.919458 4.631301 5.945904 5.457940 3.309681 3.896095 3.108742 4.184564 0.000000 1.447150 5.402363 4.855042 6.453499 2.589681 4.344353 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5.973464 4.107283 3.412927 2.842178 2.210322 2.878168 2.224375 1.119806 0.000000 4.251568 7.565628 6.729271 8.495102 5.460868 6.958009 7.582309 7.508695 8.656402 6.759579 5.597151 7.170463 4.909596 4.696921 2.886389 3.752427 2.382350 4.445447 4.093149 1.205107 2.017555 0.000000 4.215643 3.386037 2.369544 3.782308 5.523008 7.731383 7.325393 8.761695 8.023879 5.970158 6.716015 5.482322 6.912385 2.864529 4.667385 2.375659 3.740068 1.209336 2.015974 4.426951 4.026885 5.627399 0.000000 4.340890 1.506690 2.171588 2.129011 4.369275 5.754851 4.882173 6.726714 5.134545 3.915036 5.461160 3.237820 6.146296 3.730341 5.526225 4.631161 5.634730 4.999534 6.070956 6.921894 7.174615 7.831080 4.502191 0.000000 3.803276 1.504296 2.089306 2.131966 4.039205 5.777277 4.820306 6.851892 5.130429 3.587498 5.357599 2.645432 6.066062 2.841949 5.144812 3.902833 5.149078 4.229197 5.325784 6.517926 6.712606 7.530940 3.733160 2.516803 0.000000 4.342660 2.329659 2.535284 2.591902 4.851828 6.720526 5.835037 7.798237 6.181205 4.569870 6.183393 3.688631 6.801281 3.165324 5.542880 3.957164 5.321369 3.966788 4.964948 6.567294 6.603787 7.650122 3.370136 3.668253 1.314191 0.000000 3.381322 2.361360 2.636489 3.280292 3.293130 4.644967 3.975875 5.594495 4.423695 3.041289 4.270433 2.677783 4.904230 3.163162 4.492276 4.089889 4.803702 4.801509 5.829296 6.113897 6.537193 6.898500 4.631341 1.339349 2.962517 4.158203 0.000000 5.484224 2.406754 3.155219 2.549686 5.360877 6.461181 5.518696 7.357541 5.581389 4.757143 6.347127 4.088141 7.070215 4.931146 6.649395 5.803525 6.784268 6.086709 7.135163 8.035580 8.268360 8.921936 5.490703 1.201467 3.445143 4.554440 2.233371 0.000000 3.677894 2.426715 3.102847 3.107181 3.450053 4.878920 3.801386 5.926673 4.011523 2.693917 4.676604 1.675047 5.505119 3.151494 5.114344 4.400946 5.413913 5.047403 6.131313 6.867692 7.237905 7.762213 4.755253 2.843692 1.217555 2.223126 2.984076 3.684757 0.000000 4.545239 3.651791 3.827295 3.976073 4.952234 6.698782 5.858602 7.735620 6.195848 4.683269 6.196451 3.906634 6.799145 3.595140 5.690515 4.379449 5.569188 4.558855 5.433290 6.794901 6.899840 7.803058 4.223195 4.842019 2.330395 1.418328 5.122888 5.751285 2.638857 0.000000 5.320703 4.339218 4.372224 4.494970 5.902565 7.713253 6.924831 8.743094 7.278902 5.738023 7.136412 4.987918 7.664578 4.264100 6.320970 4.795038 6.018392 4.693439 5.422772 7.092412 7.049947 8.135848 4.294814 5.670349 3.212067 2.017959 6.032330 6.554523 3.698462 1.094981 0.000000 3.735818 3.960762 3.980457 4.531953 4.195337 5.988075 5.314282 7.004809 5.795999 4.131747 5.378742 3.548589 5.903976 2.977727 4.799696 3.756603 4.764688 4.204587 5.032208 5.999073 6.214405 6.934315 4.167853 5.003951 2.636968 2.062749 4.993053 6.035467 2.722785 1.099595 1.799903 0.000000 5.122755 4.076406 4.501610 4.322460 5.213965 6.673778 5.699427 7.670211 5.857040 4.688688 6.389214 3.863516 7.098589 4.360944 6.365136 5.299584 6.415723 5.598235 6.504580 7.708088 7.894979 8.664630 5.241122 5.092245 2.648312 2.083730 5.425775 5.869379 2.572320 1.098947 1.802008 1.796217 0.000000 4.175888 3.677162 3.990789 4.463668 3.729099 4.441857 3.903183 5.210468 4.242823 3.417674 4.322729 3.354290 4.939821 4.333042 5.107657 5.192479 5.621285 6.009124 6.968908 6.850099 7.385280 7.463136 5.929012 2.342411 4.273996 5.522204 1.415486 2.636366 4.067191 6.421343 7.377254 6.243065 6.615124 0.000000 4.964226 4.053232 4.273167 4.686988 4.711380 5.433135 4.976134 6.132270 5.284598 4.504288 5.263147 4.405499 5.773336 5.000565 5.750159 5.684786 6.119923 6.326326 7.229638 7.216749 7.663061 7.828124 6.172902 2.661380 4.947678 6.144275 2.080452 2.646294 4.931435 7.181758 8.074857 7.071847 7.435040 1.099448 0.000000 4.828653 4.046211 4.602823 4.719248 4.091046 4.404051 3.653767 5.107925 3.711502 3.434024 4.609200 3.313008 5.362848 5.017873 5.881735 6.020815 6.494175 6.858955 7.867150 7.790234 8.355832 8.392998 6.707898 2.653684 4.469945 5.777318 2.080772 2.642073 4.048625 6.600007 7.607684 6.497241 6.611686 1.100272 1.783827 0.000000 3.734834 4.376243 4.524162 5.285281 3.181481 3.713479 3.490088 4.409563 4.021741 3.144270 3.516473 3.410538 4.028125 4.235521 4.475996 5.020164 5.160683 6.030563 6.912014 6.338943 7.002527 6.809270 6.168624 3.231959 4.783585 5.979994 2.017818 3.703299 4.472605 6.730500 7.699657 6.374486 6.966978 1.096767 1.798964 1.803036 0.000000 C12H14BN4O6(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.9625999999999 AuxInfo=1/0/N:6,7,18,20,16,17,5,1,11,10,14,15,23,22;30,34,2,25,24,29,28,26,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1;4.3,5.3,6.1,7.1/rA:37nBCHHC3C3C3HHNNHHN2N2C3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:;s2;s2;s1;;s6;s6;s7;s5s7;s5s6;s10;s11;s1;s1;s14;s15s16;s16;s18;s17;s20;s20;s18;s2;s2;s25;s24;s24;s25;s26;s30;s30;s30;s27;s34;s34;s34;/rC:1.1228,.8413,.3453;-1.8759,-1.9222,-.671;-.8476,-2.2095,-.9449;-2.5221,-2.8033,-.7799;.1153,2.0082,.6122;-.6096,4.1136,.7873;-1.6712,3.2769,.9847;-.5471,5.1969,.7931;-2.713,3.4968,1.1956;-1.1958,1.9959,.8718;.4746,3.3027,.5614;-1.7234,1.1013,.9527;1.4378,3.5679,.3686;.8167,-.5699,.3055;2.4966,1.1716,.0326;1.9704,-1.0768,-.0597;3.005,-.0121,-.2064;2.1419,-2.5189,-.3506;3.1945,-2.8849,-.4323;4.4236,-.2295,-.5899;4.7121,-1.2954,-.7761;5.2387,.6509,-.7031;1.2203,-3.2842,-.5161;-2.4042,-.8254,-1.5588;-1.8128,-1.537,.7818;-1.3569,-2.5251,1.5186;-1.5916,.239,-1.579;-3.4236,-.8815,-2.1922;-2.1868,-.4796,1.2554;-1.0661,-2.2349,2.8761;-.7118,-3.172,3.3179;-.2773,-1.4703,2.9245;-1.9602,-1.8754,3.4042;-2.0013,1.3302,-2.3822;-2.0865,1.0329,-3.4373;-2.9762,1.7186,-2.0515;-1.2275,2.0993,-2.2706; 0.2843589 0.2292832 0.1701435 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= 413 413 413 413 413 MxSgAt= 37 MxSgA2= 37. 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= 413 413 413 413 413 MxSgAt= 37 MxSgA2= 37. 1 0.7624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B C H H C C C H H N N H H N N C C C H C H O O C C O O O O C H H H C H H H 11 13 1 1 13 13 13 1 1 14 14 1 1 14 14 13 13 13 1 13 1 17 17 13 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.00645 -0.00051 -0.00000 -0.00003 -0.02032 0.00039 -0.00046 -0.00017 -0.00009 0.01120 0.01003 -0.00023 -0.00040 0.12283 0.09243 0.02948 0.03031 -0.00961 -0.00013 -0.01118 -0.00013 0.01346 0.01102 0.00000 -0.00002 0.00021 0.00689 0.00007 -0.00071 0.00091 0.00008 -0.00001 -0.00002 0.00005 0.00001 -0.00000 0.00003 -9.25605 -0.57281 -0.01592 -0.12706 -22.84643 0.44210 -0.51741 -0.74443 -0.42215 3.61875 3.24091 -1.03502 -1.79056 39.68743 29.86335 33.13791 34.06993 -10.80812 -0.60340 -12.56838 -0.56394 -8.16154 -6.67762 0.00146 -0.02558 -0.12489 -4.17385 -0.04090 0.43168 1.02237 0.36830 -0.03923 -0.10803 0.05513 0.06525 -0.00280 0.12509 -3.30279 -0.20439 -0.00568 -0.04534 -8.15217 0.15775 -0.18463 -0.26563 -0.15063 1.29126 1.15644 -0.36932 -0.63891 14.16146 10.65599 11.82443 12.15700 -3.85661 -0.21531 -4.48471 -0.20123 -2.91224 -2.38274 0.00052 -0.00913 -0.04456 -1.48933 -0.01460 0.15403 0.36481 0.13142 -0.01400 -0.03855 0.01967 0.02328 -0.00100 0.04463 -3.08749 -0.19107 -0.00531 -0.04238 -7.62075 0.14747 -0.17259 -0.24832 -0.14081 1.20709 1.08105 -0.34525 -0.59727 13.23830 9.96134 11.05362 11.36450 -3.60520 -0.20127 -4.19236 -0.18811 -2.72240 -2.22741 0.00049 -0.00853 -0.04166 -1.39225 -0.01364 0.14399 0.34103 0.12285 -0.01309 -0.03604 0.01839 0.02176 -0.00093 0.04173 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.012467 0.000746 0.000365 0.000387 0.012254 -0.006445 -0.003525 -0.001222 0.001485 -0.014908 -0.027401 0.002055 0.000611 0.182653 0.114189 -0.042464 -0.014243 0.005013 -0.001674 0.013738 0.003356 -0.060545 -0.050762 0.002187 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0.8536 -0.3375 0.3969 0.0068 0.769 0.6392 -0.521 -0.5429 0.6587 -0.0624 -0.0591 0.1215 -10.678 -10.122 20.8 -3.81 -3.612 7.422 -3.562 -3.376 6.938 1 B 11 0.6775 -0.387 0.6255 -0.2301 0.6962 0.6799 0.6986 0.6046 -0.3826 -0.0018 -0.0016 0.0034 -0.239 -0.214 0.453 -0.085 -0.076 0.162 -0.08 -0.071 0.151 2 C 13 0.4003 7.0E-4 0.9164 0.6832 -0.6667 -0.2979 0.6107 0.7453 -0.2674 -0.0025 -0.0018 0.0044 -1.346 -0.978 2.324 -0.48 -0.349 0.829 -0.449 -0.326 0.775 3 H 1 0.6322 -0.2357 0.7381 -0.346 0.7665 0.5411 0.6933 0.5975 -0.403 -9.0E-4 -9.0E-4 0.0018 -0.489 -0.463 0.952 -0.174 -0.165 0.34 -0.163 -0.154 0.317 4 H 1 0.0558 -0.1595 0.9856 0.8372 0.5454 0.0409 -0.5441 0.8229 0.164 -0.0289 0.0094 0.0195 -3.877 1.257 2.62 -1.383 0.448 0.935 -1.293 0.419 0.874 5 C 13 0.8629 0.5053 -0.0067 -0.5014 0.8577 0.1142 0.0635 -0.0952 0.9934 -0.0073 -0.0042 0.0115 -0.978 -0.568 1.546 -0.349 -0.203 0.552 -0.326 -0.189 0.516 6 C 13 0.7407 0.6717 -0.0093 -0.6555 0.7257 0.2088 0.147 -0.1485 0.9779 -0.0051 -0.002 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-0.023 0.0079 0.0151 -3.084 1.061 2.023 -1.1 0.379 0.722 -1.029 0.354 0.675 20 C 13 -0.1953 -0.5429 0.8168 0.4622 0.6836 0.5648 0.865 -0.4878 -0.1174 -0.0033 -0.0019 0.0052 -1.759 -1.013 2.772 -0.628 -0.361 0.989 -0.587 -0.338 0.925 21 H 1 -0.4142 0.7198 0.5571 0.8894 0.4501 0.0798 0.1933 -0.5285 0.8266 -0.0873 -0.0648 0.1521 6.32 4.687 -11.008 2.255 1.673 -3.928 2.108 1.564 -3.672 22 O 17 0.8189 -0.4906 0.2979 0.5088 0.8607 0.0188 -0.2656 0.1361 0.9544 -0.0678 -0.0537 0.1214 4.903 3.884 -8.787 1.749 1.386 -3.135 1.635 1.296 -2.931 23 O 17 -0.0689 0.5021 0.8621 -0.4383 0.761 -0.4782 0.8962 0.4108 -0.1676 -0.0017 -0.0014 0.0031 -0.224 -0.188 0.412 -0.08 -0.067 0.147 -0.075 -0.063 0.137 24 C 13 -0.6203 0.7765 -0.111 0.4755 0.4848 0.734 -0.6238 -0.4025 0.67 -0.0027 -0.0023 0.005 -0.357 -0.308 0.664 -0.127 -0.11 0.237 -0.119 -0.103 0.222 25 C 13 0.7326 -0.6788 -0.0503 0.5466 0.5427 0.6377 -0.4056 -0.4946 0.7686 -0.0037 -0.0034 0.007 0.265 0.245 -0.51 0.095 0.087 -0.182 0.088 0.082 -0.17 26 O 17 0.0875 -0.5677 0.8186 -0.0613 0.8171 0.5732 0.9943 0.1003 -0.0367 -0.0081 -0.0071 0.0152 0.584 0.516 -1.1 0.208 0.184 -0.392 0.195 0.172 -0.367 27 O 17 -0.2 0.7545 0.6251 0.649 -0.3759 0.6614 0.734 0.538 -0.4144 -0.0016 -4.0E-4 0.0019 0.112 0.028 -0.141 0.04 0.01 -0.05 0.037 0.009 -0.047 28 O 17 0.2573 -0.4618 0.8488 0.1243 0.8869 0.4448 0.9583 0.009 -0.2856 -0.0018 -3.0E-4 0.0021 0.129 0.022 -0.15 0.046 0.008 -0.054 0.043 0.007 -0.05 29 O 17 0.9813 -0.1507 0.1198 0.0607 0.8327 0.5505 -0.1827 -0.5329 0.8262 -0.0034 -0.0028 0.0062 -0.45 -0.376 0.826 -0.16 -0.134 0.295 -0.15 -0.125 0.275 30 C 13 0.037 0.8832 0.4675 0.9992 -0.0246 -0.0328 0.0174 -0.4683 0.8834 -0.0017 -0.0014 0.0031 -0.916 -0.723 1.638 -0.327 -0.258 0.585 -0.305 -0.241 0.547 31 H 1 0.7191 -0.6867 -0.1066 0.6817 0.6673 0.3 -0.1349 -0.2884 0.948 -0.0046 -0.0037 0.0083 -2.46 -1.983 4.443 -0.878 -0.707 1.585 -0.821 -0.661 1.482 32 H 1 0.9187 0.2114 0.3337 -0.2639 0.957 0.1203 -0.2939 -0.1986 0.935 -0.0014 -0.0013 0.0027 -0.74 -0.689 1.429 -0.264 -0.246 0.51 -0.247 -0.23 0.477 33 H 1 -0.3282 -0.0096 0.9445 0.0086 0.9999 0.0132 0.9446 -0.0125 0.3281 -0.0016 -0.0014 0.003 -0.214 -0.188 0.402 -0.076 -0.067 0.143 -0.071 -0.063 0.134 34 C 13 -0.3606 -0.3638 0.8588 -0.2694 0.9222 0.2775 0.893 0.1313 0.4306 -0.001 -9.0E-4 0.0019 -0.548 -0.488 1.037 -0.196 -0.174 0.37 -0.183 -0.163 0.346 35 H 1 -0.1707 -0.3298 0.9285 -0.0041 0.9426 0.334 0.9853 -0.0532 0.1622 -0.0011 -8.0E-4 0.0019 -0.591 -0.443 1.035 -0.211 -0.158 0.369 -0.197 -0.148 0.345 36 H 1 -1.37218679e+00 3.04389907e+00 4.54776551e-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 32 33 34 35 36 37 5 6 1 1 6 6 6 1 1 7 7 1 1 7 7 6 6 6 1 6 1 8 8 6 6 8 8 8 8 6 1 1 1 6 1 1 1 -0.049303664 0.063750304 -0.011931042 -0.000403312 -0.000443264 0.000812546 -0.000564376 -0.002112770 -0.000473834 0.000442641 -0.000115420 0.000362346 0.048573217 -0.058347427 0.012881883 -0.011009759 -0.000611522 -0.001580600 0.002872232 0.011538234 -0.001367057 -0.000588515 0.000122493 -0.000272740 -0.000054391 0.000759464 0.000232098 -0.051780199 -0.024149270 0.011042909 0.032120468 0.040951088 -0.014498152 0.004274648 0.015451162 -0.005176740 -0.009751299 0.001507465 0.005163576 -0.005856390 0.013737804 0.002399796 -0.004507366 0.005446780 0.000973725 0.052493245 -0.015158221 -0.007482363 -0.004325096 -0.056340523 0.015698734 0.015312487 0.005994093 -0.000156713 -0.001002463 0.001355457 -0.000263148 -0.011713098 -0.012886477 0.001363050 -0.001117739 0.001946341 -0.000477299 0.000446976 0.009055880 -0.001485961 -0.007023708 0.002980653 0.000544551 -0.008057459 -0.006268866 -0.006434260 -0.003882408 0.007219877 -0.008431042 0.001826007 -0.002336815 0.002098276 0.006454344 -0.000952987 0.001813360 0.005710672 0.001663117 0.001081574 0.001085450 -0.009744850 0.001466021 0.001050602 0.000772127 -0.001033056 -0.000197288 -0.000416156 -0.000082150 -0.000906434 0.000449283 -0.000068385 0.000058086 0.000189320 0.000419431 -0.002679431 0.005782020 0.005311314 0.000567281 -0.000989140 -0.000752654 0.001994241 -0.000411758 -0.000358393 -0.000558200 0.000612504 -0.001339601 0.063750304 0.015768998 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7763 0.7601 0.7594 0.7634 0.7594 0.7596 0.7594 0.7593 0.7592 0.7592 0.7590 0.7587 0.7587 0.7587 0.7588 0.7588 0.7588 0.7589 0.7589 0.7589 0.7589 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 0.7588 open 1 1 1 -1159.71005421857 -1159.71005678669 -0.000002568122 -1159.71005695309 -0.000000166401 -1159.71005696337 -0.000000010278 -1159.71005696919 -0.000000005821 -1159.71005696939 -0.000000000201 -1159.71005696943 -0.000000000036 -1159.71005696945 -0.000000000026 -1159.71005697 8 0.7588 1.149428750993e+03 -6.672857364624e+03 2.381730486550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572509344 LenY= 1572336678 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. 0.7588 (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 32 33 34 35 36 37 B C H H C C C H H N N H H N N C C C H C H O O C C O O O O C H H H C H H H 11 13 1 1 13 13 13 1 1 14 14 1 1 14 14 13 13 13 1 13 1 17 17 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.03757 -0.00011 0.00001 0.00000 -0.02720 0.00005 -0.00041 -0.00026 -0.00023 0.01401 0.01483 -0.00070 -0.00076 -0.00486 -0.00676 0.02611 0.02512 -0.01882 0.00011 -0.01928 -0.00005 0.02982 0.03120 -0.00000 -0.00002 0.00023 0.00503 0.00012 -0.00077 0.00023 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 53.89524 -0.11950 0.05146 0.00846 -30.57592 0.06117 -0.45694 -1.15315 -1.04165 4.52687 4.79278 -3.14767 -3.41065 -1.57090 -2.18556 29.35038 28.24181 -21.16087 0.48500 -21.67477 -0.22625 -18.07939 -18.91391 -0.00093 -0.02744 -0.13969 -3.04962 -0.07081 0.46510 0.26241 0.01964 0.03554 -0.02013 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0.001599 0.002184 0.000849 0.007757 0.000493 0.002215 0.000216 -0.000297 -0.000483 0.000305 0.000824 0.000332 0.000924 0.000469 -0.091863 -0.000278 0.000282 -0.000161 0.018200 -0.007413 -0.007053 0.002777 -0.001151 -0.051134 -0.050073 0.001318 0.001028 -0.068971 -0.046656 -0.105855 -0.114010 0.017243 0.006466 0.012257 -0.002862 -0.158908 -0.138675 -0.000663 -0.000428 0.000107 -0.004904 0.000291 -0.001078 -0.000022 0.000080 -0.000489 -0.000362 -0.000801 -0.000748 -0.000656 -0.000763 0.169290 -0.001573 -0.002398 -0.000924 -0.036128 0.015148 0.012965 -0.001187 -0.001003 0.094490 0.098865 -0.003064 -0.003668 0.107966 0.098677 0.200523 0.206101 -0.026996 -0.003974 -0.033114 -0.003294 0.289882 0.305272 -0.000936 -0.001755 -0.000956 -0.002854 -0.000784 -0.001136 -0.000194 0.000217 0.000972 0.000057 -0.000023 0.000416 -0.000268 0.000294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.001601 0.001423 0.001608 0.000920 -0.003858 -0.001413 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AuxInfo=1/0/N:6,7,18,20,16,17,5,1,11,10,14,15,23,22;30,34,2,25,24,29,28,26,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1;4.3,5.3,6.1,7.1/rA:37nBCHHC3C3C3HHNNHHN2N2C3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:;s2;s2;s1;;s6;s6;s7;s5s7;s5s6;s10;s11;s1;s1;s14;s15s16;s16;s18;s17;s20;s20;s18;s2;s2;s25;s24;s24;s25;s26;s30;s30;s30;s27;s34;s34;s34;/rC:-1.0901,-.9228,-.2523;1.8106,2.0507,.3851;.874,2.3893,-.0873;2.38,2.936,.6981;-.0924,-2.1054,-.0203;.744,-4.1689,-.1972;1.6321,-3.4052,.5056;.7801,-5.213,-.4907;2.5927,-3.6615,.9413;1.0921,-2.1483,.5976;-.3063,-3.3408,-.5056;1.4951,-1.3038,1.0552;-1.1529,-3.5549,-1.0279;-.9131,.449,.1646;-2.2916,-1.1718,-1.0194;-1.9647,1.0221,-.3709;-2.8202,.0256,-1.0785;-2.1797,2.4865,-.3144;-3.1989,2.8477,-.5962;-4.0946,.3221,-1.7819;-4.4163,1.3945,-1.7598;-4.7655,-.5036,-2.3478;-1.3205,3.2793,-.0049;2.6569,1.2461,-.567;1.3897,1.2813,1.6072;.6636,2.0237,2.4126;1.9796,.218,-1.0942;3.8008,1.4865,-.845;1.7144,.1392,1.877;.0419,1.3687,3.5063;-.502,2.1443,4.0555;-.6582,.6103,3.127;.7873,.8894,4.1562;2.6888,-.6059,-2.0008;3.0306,-.0297,-2.8725;3.5679,-1.0579,-1.5175;1.9863,-1.3858,-2.3188; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 12 1 1 12 12 12 1 1 14 14 1 1 14 14 12 12 12 1 12 1 16 16 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 1 1 2 2 1 1 2 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "7_a_2COOMe.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 2 2 5 5 6 6 6 7 7 10 11 12 14 15 16 16 17 18 18 20 20 24 24 25 25 26 27 30 30 30 34 34 34 5 14 15 3 4 24 25 10 11 7 8 11 9 10 12 13 29 16 17 17 18 20 19 23 21 22 27 28 26 29 30 34 31 32 33 35 36 37 1.5646 1.4446 1.4472 1.1023 1.0981 1.5067 1.5043 1.3366 1.3444 1.366 1.0852 1.3726 1.0854 1.3711 1.0417 1.0175 1.675 1.3119 1.3102 1.4918 1.4812 1.4855 1.1174 1.2093 1.1198 1.2051 1.3393 1.2015 1.3142 1.2176 1.4183 1.4155 1.095 1.0996 1.0989 1.0994 1.1003 1.0968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 14 3 3 3 4 4 24 1 1 10 7 7 8 6 6 9 5 5 7 5 5 6 10 1 1 14 14 17 15 15 16 16 16 19 17 17 21 2 2 27 2 2 26 25 24 12 26 26 26 31 31 32 27 27 27 35 35 36 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 14 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 25 25 25 26 27 29 30 30 30 30 30 30 34 34 34 34 34 34 14 15 15 4 24 25 24 25 25 10 11 11 8 11 11 9 10 10 7 12 12 6 13 13 29 16 17 17 18 18 16 20 20 19 23 23 21 22 22 27 28 28 26 29 29 30 34 25 31 32 33 32 33 33 35 36 37 36 37 37 126.6453 118.5528 114.7167 108.3697 111.7477 105.5194 108.6238 109.0173 113.4138 131.1392 122.6588 106.1614 130.9529 106.0122 123.0347 130.5347 106.911 122.5542 110.3334 121.3232 128.3394 110.582 120.7328 128.6832 164.7208 101.4682 101.6295 111.1895 122.1898 126.5301 110.9614 123.3566 125.6764 116.2556 123.6926 120.0432 115.3575 124.2792 120.3633 112.0023 125.0427 122.9516 111.3165 125.8159 122.7824 116.9923 116.4595 131.6372 106.1031 109.3631 111.1071 110.2015 110.4425 109.5719 111.0093 110.9834 106.1779 108.3746 109.9936 110.303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 15 15 5 15 5 14 3 3 4 4 25 25 3 3 4 4 24 24 1 1 11 11 1 1 10 10 8 8 11 11 7 7 8 8 6 6 9 9 5 7 10 1 1 1 1 14 14 18 18 14 14 17 17 15 15 16 16 2 28 2 29 2 26 25 25 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 12 14 14 15 15 16 16 16 16 16 16 16 16 17 17 17 17 24 24 25 25 25 25 26 26 26 27 27 27 5 5 5 5 14 14 15 15 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 10 11 11 11 11 7 7 7 7 11 11 11 11 10 10 10 10 12 12 29 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 27 27 26 26 29 29 30 30 30 34 34 34 10 11 10 11 16 16 17 17 27 28 27 28 27 28 26 29 26 29 26 29 7 12 7 12 6 13 6 13 9 10 9 10 5 13 5 13 5 12 5 12 29 29 25 17 18 16 20 15 20 15 20 19 23 19 23 21 22 21 22 34 34 30 30 12 12 31 32 33 35 36 37 0.9513 -176.3905 177.4051 0.0632 174.9106 -1.6605 -176.1536 0.7146 -54.3916 124.9472 -173.8953 5.4434 64.7294 -115.9319 -57.8532 125.4428 58.357 -118.3471 179.5115 2.8074 -177.6028 1.7297 0.0674 179.3999 177.8392 -1.6903 -0.0768 -179.6063 0.017 -179.8598 179.8629 -0.0139 0.0568 179.5387 179.9179 -0.6002 -0.0335 -179.3065 -179.9224 0.8046 34.1505 -146.6475 -65.7313 1.8372 -174.9118 0.462 179.6434 -1.6254 179.2164 174.9505 -4.2077 -167.0227 14.045 16.7502 -162.182 -179.2174 0.8259 -0.1585 179.8848 -179.7751 0.8701 171.2075 -11.9714 -59.225 124.4276 179.5487 -61.6071 59.475 -60.8449 59.7493 179.6315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00100 0.00264 0.00319 0.00359 0.00387 0.00521 0.00717 0.00746 0.00966 0.01019 0.01206 0.01266 0.01291 0.01437 0.01706 0.01875 0.02173 0.02210 0.02362 0.03274 0.03798 0.03918 0.04105 0.04401 0.04690 0.04866 0.05629 0.05675 0.07432 0.07471 0.08051 0.08187 0.08252 0.08295 0.08411 0.08417 0.10077 0.10585 0.10638 0.11294 0.12325 0.13207 0.13357 0.13713 0.14454 0.14646 0.15834 0.18112 0.18722 0.18916 0.19080 0.19116 0.19588 0.20059 0.21223 0.21600 0.21794 0.22561 0.23997 0.24587 0.25062 0.25421 0.25612 0.26209 0.27038 0.28005 0.29863 0.30352 0.30580 0.30869 0.31166 0.33001 0.33689 0.34389 0.34447 0.34580 0.34635 0.34834 0.35212 0.35285 0.35787 0.36071 0.36965 0.37469 0.38404 0.38591 0.39793 0.40355 0.41080 0.42574 0.46385 0.47013 0.47761 0.48746 0.49841 0.51260 0.56040 0.59443 0.63175 0.88876 0.90143 0.91286 0.95159 1.56125 Angle between quadratic step and forces= 77.37 degrees. 1 2 3 0.00135390 0.00000245 0.00000000 0.00000086 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.95658 2.72983 2.73472 2.08297 2.07512 2.84723 2.84271 2.52589 2.54054 2.58137 2.05071 2.59374 2.05112 2.59096 1.96847 1.92278 3.16538 2.47919 2.47592 2.81917 2.79904 2.80720 2.11158 2.28531 2.11613 2.27732 2.53100 2.27044 2.48346 2.30085 2.68025 2.67488 2.06921 2.07793 2.07671 2.07766 2.07921 2.07259 2.21038 2.06914 2.00218 1.89141 1.95037 1.84166 1.89584 1.90271 1.97944 2.28881 2.14080 1.85287 2.28556 1.85026 2.14736 2.27826 1.86595 2.13897 1.92568 2.11749 2.23994 1.93002 2.10719 2.24595 2.87492 1.77095 1.77377 1.94062 2.13261 2.20837 1.93664 2.15298 2.19347 2.02904 2.15884 2.09515 2.01337 2.16908 2.10074 1.95481 2.18241 2.14591 1.94284 2.19590 2.14296 2.04190 2.03260 2.29750 1.85185 1.90875 1.93919 1.92338 1.92759 1.91239 1.93748 1.93703 1.85315 1.89149 1.91975 1.92515 0.01660 -3.07860 3.09630 0.00110 3.05277 -0.02898 -3.07446 0.01247 -0.94931 2.18074 -3.03505 0.09501 1.12974 -2.02339 -1.00973 2.18939 1.01852 -2.06555 3.13307 0.04900 -3.09975 0.03019 0.00118 3.13112 3.10388 -0.02950 -0.00134 -3.13472 0.00030 -3.13915 3.13920 -0.00024 0.00099 3.13354 3.14016 -0.01047 -0.00058 -3.12949 -3.14024 0.01404 0.59604 -2.55948 -1.14723 0.03207 -3.05279 0.00806 3.13537 -0.02837 3.12792 3.05346 -0.07344 -2.91510 0.24513 0.29235 -2.83061 -3.12793 0.01441 -0.00277 3.13958 -3.13767 0.01519 2.98814 -0.20894 -1.03367 2.17167 3.13372 -1.07525 1.03803 -1.06194 1.04282 3.13516 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00004 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00006 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.07259 2.21030 2.06916 2.00222 1.89135 1.95025 1.84165 1.89592 1.90275 1.97951 2.28873 2.14082 1.85291 2.28558 1.85027 2.14734 2.27824 1.86598 2.13897 1.92564 2.11737 2.24010 1.92998 2.10726 2.24591 2.87587 1.77094 1.77373 1.94061 2.13272 2.20826 1.93667 2.15289 2.19353 2.02900 2.15888 2.09516 2.01343 2.16902 2.10074 1.95473 2.18244 2.14595 1.94288 2.19579 2.14304 2.04192 2.03262 2.29742 1.85185 1.90850 1.93923 1.92339 1.92763 1.91253 1.93745 1.93703 1.85315 1.89151 1.91970 1.92520 0.01695 -3.07793 3.09634 0.00145 3.05245 -0.02899 -3.07406 0.01258 -0.94951 2.18056 -3.03515 0.09492 1.12949 -2.02363 -1.00897 2.18989 1.01923 -2.06510 3.13394 0.04962 -3.09949 0.03039 0.00117 3.13105 3.10367 -0.02983 -0.00130 -3.13481 0.00002 -3.13933 3.13915 -0.00020 0.00094 3.13362 3.14032 -0.01018 -0.00061 -3.12944 -3.14018 0.01417 0.59406 -2.56154 -1.14475 0.03197 -3.05255 0.00790 3.13535 -0.02819 3.12795 3.05331 -0.07374 -2.91610 0.24419 0.29172 -2.83118 -3.12884 0.01357 -0.00350 3.13891 -3.13742 0.01542 2.98662 -0.21021 -1.03529 2.16977 3.13359 -1.07549 1.03783 -1.06350 1.04128 3.13368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.007457 0.001355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067385e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 415 A 392 A 392 673 415 84 83 1982.0167020010 37 37 37 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 -0.0286318895 0.000000 4.202612 0.000000 3.854184 1.102263 0.000000 5.275851 1.098105 1.784301 0.000000 1.564552 4.589054 4.597934 5.660788 0.000000 3.728808 6.337216 6.560389 7.345539 2.233535 0.000000 3.761302 5.460201 5.873907 6.388033 2.222636 1.366002 0.000000 4.686179 7.388562 7.613574 8.389203 3.261822 1.085190 2.233116 0.000000 4.742130 5.792276 6.373683 6.605357 3.248943 2.229632 1.085405 2.782696 0.000000 2.643119 4.265416 4.594228 5.245871 1.336646 2.198959 1.371080 3.267089 2.158594 0.000000 2.554473 5.860302 5.865330 6.932734 1.344395 1.372550 2.187284 2.164601 3.255808 2.143450 0.000000 2.921913 3.435328 3.915349 4.345827 2.078305 3.215796 2.176423 4.264150 2.603166 1.041667 3.135333 0.000000 2.744762 6.496301 6.350328 7.588921 2.059319 2.159843 3.182795 2.602664 4.232952 3.108100 1.017493 4.051938 0.000000 1.444565 3.167421 2.649895 4.161013 2.689334 4.919458 4.631301 5.945904 5.457940 3.309681 3.896095 3.108742 4.184564 0.000000 1.447150 5.402363 4.855042 6.453499 2.589681 4.344353 4.765480 5.103527 5.822306 3.875276 2.984980 4.319769 2.641241 2.434999 0.000000 2.135775 3.985239 3.163482 4.866383 3.661928 5.857749 5.771176 6.813539 6.665373 4.509256 4.669395 4.406046 4.694661 1.311930 2.310993 0.000000 2.138991 5.261878 4.496286 6.218396 3.619634 5.574363 5.839779 6.383575 6.853687 4.779223 4.240336 4.994109 3.950024 2.315517 1.310198 1.491842 0.000000 3.579717 4.074510 3.063675 4.692338 5.052640 7.270203 7.065057 8.250676 7.883539 5.746142 6.124029 5.453994 6.169474 2.446522 3.727306 1.481187 2.655208 0.000000 4.333795 5.166517 4.130070 5.727728 5.874968 8.058393 7.978199 8.989876 8.847337 6.693116 6.831747 6.480349 6.735445 3.399668 4.142299 2.215137 2.887958 1.117399 0.000000 3.593934 6.523407 5.641948 7.409627 5.001335 6.789089 7.205606 7.487754 8.246442 6.218217 5.421884 6.475832 4.924798 3.731870 2.462459 2.649013 1.485508 3.241107 2.930311 0.000000 4.325022 6.618536 5.636832 7.389634 5.828460 7.747313 8.046889 8.501243 9.054495 6.960652 6.394358 7.081564 5.973464 4.107283 3.412927 2.842178 2.210322 2.878168 2.224375 1.119806 0.000000 4.251568 7.565628 6.729271 8.495102 5.460868 6.958009 7.582309 7.508695 8.656402 6.759579 5.597151 7.170463 4.909596 4.696921 2.886389 3.752427 2.382350 4.445447 4.093149 1.205107 2.017555 0.000000 4.215643 3.386037 2.369544 3.782308 5.523008 7.731383 7.325393 8.761695 8.023879 5.970158 6.716015 5.482322 6.912385 2.864529 4.667385 2.375659 3.740068 1.209336 2.015974 4.426951 4.026885 5.627399 0.000000 4.340890 1.506690 2.171588 2.129011 4.369275 5.754851 4.882173 6.726714 5.134545 3.915036 5.461160 3.237820 6.146296 3.730341 5.526225 4.631161 5.634730 4.999534 6.070956 6.921894 7.174615 7.831080 4.502191 0.000000 3.803276 1.504296 2.089306 2.131966 4.039205 5.777277 4.820306 6.851892 5.130429 3.587498 5.357599 2.645432 6.066062 2.841949 5.144812 3.902833 5.149078 4.229197 5.325784 6.517926 6.712606 7.530940 3.733160 2.516803 0.000000 4.342660 2.329659 2.535284 2.591902 4.851828 6.720526 5.835037 7.798237 6.181205 4.569870 6.183393 3.688631 6.801281 3.165324 5.542880 3.957164 5.321369 3.966788 4.964948 6.567294 6.603787 7.650122 3.370136 3.668253 1.314191 0.000000 3.381322 2.361360 2.636489 3.280292 3.293130 4.644967 3.975875 5.594495 4.423695 3.041289 4.270433 2.677783 4.904230 3.163162 4.492276 4.089889 4.803702 4.801509 5.829296 6.113897 6.537193 6.898500 4.631341 1.339349 2.962517 4.158203 0.000000 5.484224 2.406754 3.155219 2.549686 5.360877 6.461181 5.518696 7.357541 5.581389 4.757143 6.347127 4.088141 7.070215 4.931146 6.649395 5.803525 6.784268 6.086709 7.135163 8.035580 8.268360 8.921936 5.490703 1.201467 3.445143 4.554440 2.233371 0.000000 3.677894 2.426715 3.102847 3.107181 3.450053 4.878920 3.801386 5.926673 4.011523 2.693917 4.676604 1.675047 5.505119 3.151494 5.114344 4.400946 5.413913 5.047403 6.131313 6.867692 7.237905 7.762213 4.755253 2.843692 1.217555 2.223126 2.984076 3.684757 0.000000 4.545239 3.651791 3.827295 3.976073 4.952234 6.698782 5.858602 7.735620 6.195848 4.683269 6.196451 3.906634 6.799145 3.595140 5.690515 4.379449 5.569188 4.558855 5.433290 6.794901 6.899840 7.803058 4.223195 4.842019 2.330395 1.418328 5.122888 5.751285 2.638857 0.000000 5.320703 4.339218 4.372224 4.494970 5.902565 7.713253 6.924831 8.743094 7.278902 5.738023 7.136412 4.987918 7.664578 4.264100 6.320970 4.795038 6.018392 4.693439 5.422772 7.092412 7.049947 8.135848 4.294814 5.670349 3.212067 2.017959 6.032330 6.554523 3.698462 1.094981 0.000000 3.735818 3.960762 3.980457 4.531953 4.195337 5.988075 5.314282 7.004809 5.795999 4.131747 5.378742 3.548589 5.903976 2.977727 4.799696 3.756603 4.764688 4.204587 5.032208 5.999073 6.214405 6.934315 4.167853 5.003951 2.636968 2.062749 4.993053 6.035467 2.722785 1.099595 1.799903 0.000000 5.122755 4.076406 4.501610 4.322460 5.213965 6.673778 5.699427 7.670211 5.857040 4.688688 6.389214 3.863516 7.098589 4.360944 6.365136 5.299584 6.415723 5.598235 6.504580 7.708088 7.894979 8.664630 5.241122 5.092245 2.648312 2.083730 5.425775 5.869379 2.572320 1.098947 1.802008 1.796217 0.000000 4.175888 3.677162 3.990789 4.463668 3.729099 4.441857 3.903183 5.210468 4.242823 3.417674 4.322729 3.354290 4.939821 4.333042 5.107657 5.192479 5.621285 6.009124 6.968908 6.850099 7.385280 7.463136 5.929012 2.342411 4.273996 5.522204 1.415486 2.636366 4.067191 6.421343 7.377254 6.243065 6.615124 0.000000 4.964226 4.053232 4.273167 4.686988 4.711380 5.433135 4.976134 6.132270 5.284598 4.504288 5.263147 4.405499 5.773336 5.000565 5.750159 5.684786 6.119923 6.326326 7.229638 7.216749 7.663061 7.828124 6.172902 2.661380 4.947678 6.144275 2.080452 2.646294 4.931435 7.181758 8.074857 7.071847 7.435040 1.099448 0.000000 4.828653 4.046211 4.602823 4.719248 4.091046 4.404051 3.653767 5.107925 3.711502 3.434024 4.609200 3.313008 5.362848 5.017873 5.881735 6.020815 6.494175 6.858955 7.867150 7.790234 8.355832 8.392998 6.707898 2.653684 4.469945 5.777318 2.080772 2.642073 4.048625 6.600007 7.607684 6.497241 6.611686 1.100272 1.783827 0.000000 3.734834 4.376243 4.524162 5.285281 3.181481 3.713479 3.490088 4.409563 4.021741 3.144270 3.516473 3.410538 4.028125 4.235521 4.475996 5.020164 5.160683 6.030563 6.912014 6.338943 7.002527 6.809270 6.168624 3.231959 4.783585 5.979994 2.017818 3.703299 4.472605 6.730500 7.699657 6.374486 6.966978 1.096767 1.798964 1.803036 0.000000 C12H14BN4O6(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.9625999999999 AuxInfo=1/0/N:6,7,18,20,16,17,5,1,11,10,14,15,23,22;30,34,2,25,24,29,28,26,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1;4.3,5.3,6.1,7.1/rA:37nBCHHC3C3C3HHNNHHN2N2C3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:;s2;s2;s1;;s6;s6;s7;s5s7;s5s6;s10;s11;s1;s1;s14;s15s16;s16;s18;s17;s20;s20;s18;s2;s2;s25;s24;s24;s25;s26;s30;s30;s30;s27;s34;s34;s34;/rC:1.1228,.8413,.3453;-1.8759,-1.9222,-.671;-.8476,-2.2095,-.9449;-2.5221,-2.8033,-.7799;.1153,2.0082,.6122;-.6096,4.1136,.7873;-1.6712,3.2769,.9847;-.5471,5.1969,.7931;-2.713,3.4968,1.1956;-1.1958,1.9959,.8718;.4746,3.3027,.5614;-1.7234,1.1013,.9527;1.4378,3.5679,.3686;.8167,-.5699,.3055;2.4966,1.1716,.0326;1.9704,-1.0768,-.0597;3.005,-.0121,-.2064;2.1419,-2.5189,-.3506;3.1945,-2.8849,-.4323;4.4236,-.2295,-.5899;4.7121,-1.2954,-.7761;5.2387,.6509,-.7031;1.2203,-3.2842,-.5161;-2.4042,-.8254,-1.5588;-1.8128,-1.537,.7818;-1.3569,-2.5251,1.5186;-1.5916,.239,-1.579;-3.4236,-.8815,-2.1922;-2.1868,-.4796,1.2554;-1.0661,-2.2349,2.8761;-.7118,-3.172,3.3179;-.2773,-1.4703,2.9245;-1.9602,-1.8754,3.4042;-2.0013,1.3302,-2.3822;-2.0865,1.0329,-3.4373;-2.9762,1.7186,-2.0515;-1.2275,2.0993,-2.2706; 0.2843589 0.2292832 0.1701435 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= 413 413 413 413 413 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1159.71005696944 -1159.71005697 1 0.7588 1.149428750271e+03 -6.672857369318e+03 2.381730491966e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572509344 LenY= 1572336678 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. 0.7588 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11174 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= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.15D-14 1.00D-09 XBig12= 2.24D+02 6.91D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.15D-14 1.00D-09 XBig12= 3.44D+01 1.08D+00. 111 vectors produced by pass 2 Test12= 5.15D-14 1.00D-09 XBig12= 9.72D-01 1.58D-01. 111 vectors produced by pass 3 Test12= 5.15D-14 1.00D-09 XBig12= 1.99D-02 2.85D-02. 111 vectors produced by pass 4 Test12= 5.15D-14 1.00D-09 XBig12= 3.48D-04 2.86D-03. 111 vectors produced by pass 5 Test12= 5.15D-14 1.00D-09 XBig12= 4.10D-06 2.26D-04. 110 vectors produced by pass 6 Test12= 5.15D-14 1.00D-09 XBig12= 4.06D-08 2.49D-05. 85 vectors produced by pass 7 Test12= 5.15D-14 1.00D-09 XBig12= 3.64D-10 1.96D-06. 21 vectors produced by pass 8 Test12= 5.15D-14 1.00D-09 XBig12= 2.94D-12 2.35D-07. 3 vectors produced by pass 9 Test12= 5.15D-14 1.00D-09 XBig12= 2.55D-14 1.88D-08. 1 vectors produced by pass 10 Test12= 5.15D-14 1.00D-09 XBig12= 2.87D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 886 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.72 Bohr**3. 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chk=7_a_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 12 1 1 12 12 12 1 1 14 14 1 1 14 14 12 12 12 1 12 1 16 16 12 12 16 16 16 16 12 1 1 1 12 1 1 1 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 1 1 2 2 1 1 2 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "7_a_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1038 A 909 A 909 1411 1038 84 83 1982.0167020010 37 37 37 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 -0.0286318895 0.000000 4.202612 0.000000 3.854184 1.102263 0.000000 5.275851 1.098105 1.784301 0.000000 1.564552 4.589054 4.597934 5.660788 0.000000 3.728808 6.337216 6.560389 7.345539 2.233535 0.000000 3.761302 5.460201 5.873907 6.388033 2.222636 1.366002 0.000000 4.686179 7.388562 7.613574 8.389203 3.261822 1.085190 2.233116 0.000000 4.742130 5.792276 6.373683 6.605357 3.248943 2.229632 1.085405 2.782696 0.000000 2.643119 4.265416 4.594228 5.245871 1.336646 2.198959 1.371080 3.267089 2.158594 0.000000 2.554473 5.860302 5.865330 6.932734 1.344395 1.372550 2.187284 2.164601 3.255808 2.143450 0.000000 2.921913 3.435328 3.915349 4.345827 2.078305 3.215796 2.176423 4.264150 2.603166 1.041667 3.135333 0.000000 2.744762 6.496301 6.350328 7.588921 2.059319 2.159843 3.182795 2.602664 4.232952 3.108100 1.017493 4.051938 0.000000 1.444565 3.167421 2.649895 4.161013 2.689334 4.919458 4.631301 5.945904 5.457940 3.309681 3.896095 3.108742 4.184564 0.000000 1.447150 5.402363 4.855042 6.453499 2.589681 4.344353 4.765480 5.103527 5.822306 3.875276 2.984980 4.319769 2.641241 2.434999 0.000000 2.135775 3.985239 3.163482 4.866383 3.661928 5.857749 5.771176 6.813539 6.665373 4.509256 4.669395 4.406046 4.694661 1.311930 2.310993 0.000000 2.138991 5.261878 4.496286 6.218396 3.619634 5.574363 5.839779 6.383575 6.853687 4.779223 4.240336 4.994109 3.950024 2.315517 1.310198 1.491842 0.000000 3.579717 4.074510 3.063675 4.692338 5.052640 7.270203 7.065057 8.250676 7.883539 5.746142 6.124029 5.453994 6.169474 2.446522 3.727306 1.481187 2.655208 0.000000 4.333795 5.166517 4.130070 5.727728 5.874968 8.058393 7.978199 8.989876 8.847337 6.693116 6.831747 6.480349 6.735445 3.399668 4.142299 2.215137 2.887958 1.117399 0.000000 3.593934 6.523407 5.641948 7.409627 5.001335 6.789089 7.205606 7.487754 8.246442 6.218217 5.421884 6.475832 4.924798 3.731870 2.462459 2.649013 1.485508 3.241107 2.930311 0.000000 4.325022 6.618536 5.636832 7.389634 5.828460 7.747313 8.046889 8.501243 9.054495 6.960652 6.394358 7.081564 5.973464 4.107283 3.412927 2.842178 2.210322 2.878168 2.224375 1.119806 0.000000 4.251568 7.565628 6.729271 8.495102 5.460868 6.958009 7.582309 7.508695 8.656402 6.759579 5.597151 7.170463 4.909596 4.696921 2.886389 3.752427 2.382350 4.445447 4.093149 1.205107 2.017555 0.000000 4.215643 3.386037 2.369544 3.782308 5.523008 7.731383 7.325393 8.761695 8.023879 5.970158 6.716015 5.482322 6.912385 2.864529 4.667385 2.375659 3.740068 1.209336 2.015974 4.426951 4.026885 5.627399 0.000000 4.340890 1.506690 2.171588 2.129011 4.369275 5.754851 4.882173 6.726714 5.134545 3.915036 5.461160 3.237820 6.146296 3.730341 5.526225 4.631161 5.634730 4.999534 6.070956 6.921894 7.174615 7.831080 4.502191 0.000000 3.803276 1.504296 2.089306 2.131966 4.039205 5.777277 4.820306 6.851892 5.130429 3.587498 5.357599 2.645432 6.066062 2.841949 5.144812 3.902833 5.149078 4.229197 5.325784 6.517926 6.712606 7.530940 3.733160 2.516803 0.000000 4.342660 2.329659 2.535284 2.591902 4.851828 6.720526 5.835037 7.798237 6.181205 4.569870 6.183393 3.688631 6.801281 3.165324 5.542880 3.957164 5.321369 3.966788 4.964948 6.567294 6.603787 7.650122 3.370136 3.668253 1.314191 0.000000 3.381322 2.361360 2.636489 3.280292 3.293130 4.644967 3.975875 5.594495 4.423695 3.041289 4.270433 2.677783 4.904230 3.163162 4.492276 4.089889 4.803702 4.801509 5.829296 6.113897 6.537193 6.898500 4.631341 1.339349 2.962517 4.158203 0.000000 5.484224 2.406754 3.155219 2.549686 5.360877 6.461181 5.518696 7.357541 5.581389 4.757143 6.347127 4.088141 7.070215 4.931146 6.649395 5.803525 6.784268 6.086709 7.135163 8.035580 8.268360 8.921936 5.490703 1.201467 3.445143 4.554440 2.233371 0.000000 3.677894 2.426715 3.102847 3.107181 3.450053 4.878920 3.801386 5.926673 4.011523 2.693917 4.676604 1.675047 5.505119 3.151494 5.114344 4.400946 5.413913 5.047403 6.131313 6.867692 7.237905 7.762213 4.755253 2.843692 1.217555 2.223126 2.984076 3.684757 0.000000 4.545239 3.651791 3.827295 3.976073 4.952234 6.698782 5.858602 7.735620 6.195848 4.683269 6.196451 3.906634 6.799145 3.595140 5.690515 4.379449 5.569188 4.558855 5.433290 6.794901 6.899840 7.803058 4.223195 4.842019 2.330395 1.418328 5.122888 5.751285 2.638857 0.000000 5.320703 4.339218 4.372224 4.494970 5.902565 7.713253 6.924831 8.743094 7.278902 5.738023 7.136412 4.987918 7.664578 4.264100 6.320970 4.795038 6.018392 4.693439 5.422772 7.092412 7.049947 8.135848 4.294814 5.670349 3.212067 2.017959 6.032330 6.554523 3.698462 1.094981 0.000000 3.735818 3.960762 3.980457 4.531953 4.195337 5.988075 5.314282 7.004809 5.795999 4.131747 5.378742 3.548589 5.903976 2.977727 4.799696 3.756603 4.764688 4.204587 5.032208 5.999073 6.214405 6.934315 4.167853 5.003951 2.636968 2.062749 4.993053 6.035467 2.722785 1.099595 1.799903 0.000000 5.122755 4.076406 4.501610 4.322460 5.213965 6.673778 5.699427 7.670211 5.857040 4.688688 6.389214 3.863516 7.098589 4.360944 6.365136 5.299584 6.415723 5.598235 6.504580 7.708088 7.894979 8.664630 5.241122 5.092245 2.648312 2.083730 5.425775 5.869379 2.572320 1.098947 1.802008 1.796217 0.000000 4.175888 3.677162 3.990789 4.463668 3.729099 4.441857 3.903183 5.210468 4.242823 3.417674 4.322729 3.354290 4.939821 4.333042 5.107657 5.192479 5.621285 6.009124 6.968908 6.850099 7.385280 7.463136 5.929012 2.342411 4.273996 5.522204 1.415486 2.636366 4.067191 6.421343 7.377254 6.243065 6.615124 0.000000 4.964226 4.053232 4.273167 4.686988 4.711380 5.433135 4.976134 6.132270 5.284598 4.504288 5.263147 4.405499 5.773336 5.000565 5.750159 5.684786 6.119923 6.326326 7.229638 7.216749 7.663061 7.828124 6.172902 2.661380 4.947678 6.144275 2.080452 2.646294 4.931435 7.181758 8.074857 7.071847 7.435040 1.099448 0.000000 4.828653 4.046211 4.602823 4.719248 4.091046 4.404051 3.653767 5.107925 3.711502 3.434024 4.609200 3.313008 5.362848 5.017873 5.881735 6.020815 6.494175 6.858955 7.867150 7.790234 8.355832 8.392998 6.707898 2.653684 4.469945 5.777318 2.080772 2.642073 4.048625 6.600007 7.607684 6.497241 6.611686 1.100272 1.783827 0.000000 3.734834 4.376243 4.524162 5.285281 3.181481 3.713479 3.490088 4.409563 4.021741 3.144270 3.516473 3.410538 4.028125 4.235521 4.475996 5.020164 5.160683 6.030563 6.912014 6.338943 7.002527 6.809270 6.168624 3.231959 4.783585 5.979994 2.017818 3.703299 4.472605 6.730500 7.699657 6.374486 6.966978 1.096767 1.798964 1.803036 0.000000 C12H14BN4O6(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.9625999999999 AuxInfo=1/0/N:6,7,18,20,16,17,5,1,11,10,14,15,23,22;30,34,2,25,24,29,28,26,27/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.2,12.2,13.1,14.1;4.3,5.3,6.1,7.1/rA:37nBCHHC3C3C3HHNNHHN2N2C3C3C3HC3HO1O1C3C3OOO1O1CHHHCHHH/rB:;s2;s2;s1;;s6;s6;s7;s5s7;s5s6;s10;s11;s1;s1;s14;s15s16;s16;s18;s17;s20;s20;s18;s2;s2;s25;s24;s24;s25;s26;s30;s30;s30;s27;s34;s34;s34;/rC:1.1228,.8413,.3453;-1.8759,-1.9222,-.671;-.8476,-2.2095,-.9449;-2.5221,-2.8033,-.7799;.1153,2.0082,.6122;-.6096,4.1136,.7873;-1.6712,3.2769,.9847;-.5471,5.1969,.7931;-2.713,3.4968,1.1956;-1.1958,1.9959,.8718;.4746,3.3027,.5614;-1.7234,1.1013,.9527;1.4378,3.5679,.3686;.8167,-.5699,.3055;2.4966,1.1716,.0326;1.9704,-1.0768,-.0597;3.005,-.0121,-.2064;2.1419,-2.5189,-.3506;3.1945,-2.8849,-.4323;4.4236,-.2295,-.5899;4.7121,-1.2954,-.7761;5.2387,.6509,-.7031;1.2203,-3.2842,-.5161;-2.4042,-.8254,-1.5588;-1.8128,-1.537,.7818;-1.3569,-2.5251,1.5186;-1.5916,.239,-1.579;-3.4236,-.8815,-2.1922;-2.1868,-.4796,1.2554;-1.0661,-2.2349,2.8761;-.7118,-3.172,3.3179;-.2773,-1.4703,2.9245;-1.9602,-1.8754,3.4042;-2.0013,1.3302,-2.3822;-2.0865,1.0329,-3.4373;-2.9762,1.7186,-2.0515;-1.2275,2.0993,-2.2706; 0.2843589 0.2292832 0.1701435 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= 1025 1025 1025 1025 1025 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -1160.40574952344 -1160.70030728125 -0.294557757812 -1161.00493671576 -0.304629434504 -1161.00533260141 -0.000395885655 -1161.00539670654 -0.000064105127 -1161.00542140981 -0.000024703277 -1161.00542385246 -0.000002442649 -1161.00542505476 -0.000001202297 -1161.00542543637 -0.000000381609 -1161.00542557677 -0.000000140397 -1161.00542560845 -0.000000031689 -1161.00542561572 -0.000000007267 -1161.00542561807 -0.000000002348 -1161.00542561920 -0.000000001126 -1161.00542561952 -0.000000000319 -1161.00542561957 -0.000000000054 -1161.00542562 16 0.7587 1.155702458732e+03 -6.681141298004e+03 2.382445343541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570687018 LenY= 1569608536 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. 0.7587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 B C H H C C C H H N N H H N N C C C H C H O O C C O O O O C H H H C H H H 11 13 1 1 13 13 13 1 1 14 14 1 1 14 14 13 13 13 1 13 1 17 17 13 13 17 17 17 17 13 1 1 1 13 1 1 1 0.00882 -0.00007 0.00001 0.00001 -0.01737 -0.00113 -0.00124 -0.00026 -0.00025 0.00552 0.00613 -0.00066 -0.00072 -0.00561 -0.00590 0.00292 0.00298 -0.01227 0.00007 -0.01219 -0.00009 0.00905 0.00989 -0.00002 -0.00002 0.00025 0.00368 0.00006 -0.00057 0.00014 0.00000 0.00000 -0.00001 -0.00005 -0.00000 -0.00001 0.00000 12.64668 -0.07386 0.04865 0.02354 -19.52618 -1.27325 -1.39234 -1.17424 -1.13616 1.78471 1.98187 -2.96190 -3.22998 -1.81357 -1.90562 3.28091 3.35181 -13.79681 0.33170 -13.70507 -0.40251 -5.48862 -5.99295 -0.02387 -0.01872 -0.15410 -2.23151 -0.03889 0.34301 0.15592 0.02126 0.01977 -0.02376 -0.06175 -0.00559 -0.03004 0.00319 4.51265 -0.02636 0.01736 0.00840 -6.96743 -0.45433 -0.49682 -0.41900 -0.40541 0.63683 0.70718 -1.05688 -1.15254 -0.64713 -0.67997 1.17071 1.19601 -4.92304 0.11836 -4.89031 -0.14362 -1.95848 -2.13843 -0.00852 -0.00668 -0.05499 -0.79626 -0.01388 0.12240 0.05563 0.00759 0.00705 -0.00848 -0.02203 -0.00200 -0.01072 0.00114 4.21848 -0.02464 0.01623 0.00785 -6.51323 -0.42471 -0.46444 -0.39168 -0.37898 0.59532 0.66108 -0.98798 -1.07741 -0.60494 -0.63565 1.09439 1.11804 -4.60212 0.11064 -4.57152 -0.13426 -1.83081 -1.99903 -0.00796 -0.00624 -0.05140 -0.74435 -0.01297 0.11442 0.05201 0.00709 0.00659 -0.00792 -0.02060 -0.00187 -0.01002 0.00106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.076881 0.001894 0.002172 0.001101 0.018845 -0.007582 -0.006428 -0.001573 0.002100 -0.042898 -0.048821 0.001656 0.002348 -0.046291 -0.059348 -0.094873 -0.095778 0.008184 -0.002745 0.020019 0.006327 -0.140432 -0.177260 0.001585 0.002207 0.000848 0.007699 0.000493 0.002063 0.000231 -0.000272 -0.000440 0.000312 0.000771 0.000336 0.000896 0.000450 -0.091040 -0.000323 0.000208 -0.000183 0.019161 -0.007422 -0.007637 0.002590 -0.001265 -0.050401 -0.050203 0.001128 0.001062 -0.078919 -0.055694 -0.108783 -0.115650 0.015732 0.006685 0.011219 -0.003131 -0.169723 -0.148843 -0.000653 -0.000469 0.000056 -0.004881 0.000310 -0.001029 -0.000059 0.000044 -0.000544 -0.000373 -0.000731 -0.000721 -0.000622 -0.000708 0.167921 -0.001572 -0.002380 -0.000917 -0.038006 0.015003 0.014065 -0.001017 -0.000835 0.093298 0.099024 -0.002784 -0.003410 0.125210 0.115042 0.203656 0.211428 -0.023916 -0.003941 -0.031238 -0.003195 0.310155 0.326104 -0.000932 -0.001738 -0.000904 -0.002818 -0.000803 -0.001034 -0.000172 0.000228 0.000983 0.000060 -0.000041 0.000385 -0.000274 0.000258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.001129 0.001391 0.001573 0.000904 -0.003787 -0.001365 -0.001327 -0.000260 -0.001117 -0.003126 -0.003233 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON205 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1161.0054256 S2=0.758737 S2-1=0. 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