Gaussian 16 GINC-BERON06 GRUFOR coments ES64L-G16RevC.02 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 88 89 420 (5D, 7F) def2SVP 111 111 C1[X(C14H14BN6O4)] C1[X(C14H14BN6O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 326.9986 0 2 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,34,33;25,29,17,19,20,21,22,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2C3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s15;;s17;s17;s17;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s11s15;s10s15;s12;s35;s35;s36;s37;/rC:2.5654,-1.3158,-.0811;4.78,-1.1103,-.2188;4.5132,-2.3787,.1995;5.7257,-.6121,-.4065;5.1753,-3.2033,.4425;3.566,-.484,-.3845;3.3782,.5161,-.5819;3.1399,-2.4719,.2745;2.5798,-3.2572,.5931;-.8299,-.4658,-1.417;-.9996,-2.2138,.3733;-1.6874,-1.3025,-.5577;-1.3266,.0643,-2.2463;-1.6123,-2.9975,.8487;.994,-1.0085,-.0224;.9933,-.0042,.8739;1.0089,1.7333,1.2694;1.8295,1.6945,1.9872;-.3342,1.7731,1.8814;1.3845,2.1847,-.075;-.5095,1.9457,3.0627;2.5149,2.0476,-.5226;.4081,2.7368,-.7695;-1.3249,1.5374,1.0149;-2.6418,1.5404,1.5406;-3.316,1.5063,.6771;-2.8055,.6632,2.1849;-2.8273,2.4485,2.1308;.6655,2.9806,-2.1448;-.2592,3.4006,-2.5544;1.4969,3.6883,-2.2698;.9129,2.031,-2.6414;.2491,-2.1256,.622;.4228,-.3397,-1.2268;-3.0555,-1.2423,-.6294;-3.8953,-2.0409,.2173;-3.7245,-.3384,-1.5211;-4.5668,-2.6825,.9089;-4.2565,.41,-2.2269; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=12_TS_2COOMe.log chk=12_TS_2COOMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 0 0 0 2 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /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 R39 R40 R41 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 15 15 15 16 17 17 17 19 19 20 20 23 24 25 25 25 29 29 29 35 35 36 37 6 8 15 3 4 6 5 8 7 22 9 12 13 34 12 14 33 35 16 33 34 17 18 19 20 21 24 22 23 29 25 26 27 28 30 31 32 36 37 38 39 1.3362 1.339 1.6022 1.3619 1.0853 1.3761 1.0851 1.3785 1.0365 1.7591 1.0158 1.4743 1.1024 1.2734 1.4732 1.1025 1.2763 1.3713 1.3461 1.4893 1.4913 1.782 1.0909 1.4764 1.4671 1.2066 1.3371 1.2235 1.3193 1.4202 1.418 1.096 1.1007 1.0988 1.0951 1.0989 1.0998 1.4352 1.4352 1.158 1.1581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 13 12 12 14 10 10 11 1 1 1 16 16 33 15 16 16 16 18 18 19 17 17 21 17 17 22 7 20 19 24 24 24 26 26 27 23 23 23 30 30 31 11 10 12 12 36 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 15 15 15 16 17 17 17 17 17 17 19 19 19 20 20 20 22 23 24 25 25 25 25 25 25 29 29 29 29 29 29 33 34 35 35 35 8 15 15 4 6 6 5 8 8 2 7 7 22 3 9 9 13 34 34 14 33 33 11 35 35 16 33 34 33 34 34 17 18 19 20 19 20 20 21 24 24 22 23 23 20 29 25 26 27 28 27 28 28 30 31 32 31 32 32 15 15 36 37 37 106.0485 128.5631 125.2189 130.6468 106.7439 122.6091 131.0722 105.9511 122.9766 110.4834 120.5443 128.4627 157.2977 110.7728 120.9359 128.2172 116.6968 122.7733 120.5288 116.9193 122.493 120.5843 116.6045 121.6615 121.7321 99.6737 111.2572 115.5982 105.7392 101.7087 119.6172 151.0703 96.7698 96.3338 95.6726 114.3615 114.9196 127.1873 122.8073 113.6194 123.5009 122.5022 114.9422 122.552 124.2876 116.5848 116.5814 106.2029 110.6957 110.9549 110.1798 110.1894 108.6125 105.965 110.9662 109.2598 110.4434 110.6212 109.5356 117.188 116.9388 121.9034 121.6798 116.3755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 35 35 35 35 36 37 36 37 38 39 38 39 14 13 14 13 -1 -1 -2 -2 179.68 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6742 179.574 181.197 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 15 15 6 6 15 15 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 13 13 34 34 12 13 14 14 33 33 12 14 10 10 11 11 1 33 34 1 16 34 1 16 33 15 15 15 16 16 18 18 20 20 16 16 18 18 19 19 17 21 17 23 17 22 20 20 20 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 20 20 20 20 23 23 23 24 24 24 6 6 6 6 8 8 8 8 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 7 7 22 12 12 12 12 34 34 12 12 12 12 33 33 35 35 35 35 16 16 16 33 33 33 34 34 34 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 22 22 23 23 29 29 29 25 25 25 2 7 2 7 3 9 3 9 16 33 34 16 33 34 5 8 5 8 1 7 1 7 1 9 1 9 22 22 20 11 35 11 35 15 15 10 35 10 35 15 15 36 37 36 37 17 17 17 11 11 11 10 10 10 18 19 20 21 24 21 24 21 24 22 23 22 23 22 23 25 25 7 7 29 29 30 31 32 26 27 28 -0.1431 -172.6235 175.2622 2.7819 0.0585 177.1738 -175.5443 1.571 -57.1913 -168.3881 50.8639 117.4016 6.2047 -134.5433 -0.3733 179.7323 179.7642 -0.1302 0.1741 171.8982 -179.702 -7.9779 0.047 -176.8034 -179.8581 3.2915 24.6944 -146.2981 -10.2226 168.2098 -11.3059 -12.1728 168.3114 -4.1075 175.4956 -166.4826 13.0328 12.8544 -167.6302 2.8719 -177.8148 -179.1275 -1.5488 1.3816 178.9603 94.7522 -149.7706 -24.1248 -158.9188 93.8059 -19.9436 157.8515 -95.3162 20.5628 -129.8757 114.5859 -13.8877 110.7281 -66.2752 10.3316 -166.6716 -147.2054 35.7914 -73.703 105.6253 26.4787 -154.193 -176.0905 3.2378 179.0667 2.0873 53.547 -125.7304 -169.7334 9.5945 177.9808 -62.1067 58.7719 170.4604 -69.9493 50.7159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 445 A 420 A 723 445 2170.8417241507 39 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. saddle point Step number 7 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01927 0.00081 0.00151 0.00204 0.00319 0.00381 0.00571 0.00728 0.00776 0.00935 0.01037 0.01243 0.01324 0.01410 0.01650 0.01671 0.01711 0.02042 0.02071 0.02208 0.02281 0.02488 0.02699 0.03124 0.03499 0.03623 0.03852 0.03971 0.04491 0.04637 0.04847 0.05306 0.05623 0.05902 0.07513 0.07721 0.07825 0.08177 0.08244 0.08435 0.08470 0.09394 0.09479 0.09724 0.09931 0.10379 0.10594 0.10861 0.11970 0.12822 0.13071 0.13302 0.13369 0.13928 0.15199 0.15661 0.16910 0.17084 0.18018 0.18358 0.18928 0.18959 0.19138 0.19318 0.20879 0.22445 0.23362 0.23827 0.23923 0.24992 0.25306 0.25619 0.26971 0.27262 0.28036 0.29034 0.29688 0.33751 0.34131 0.34183 0.34294 0.34569 0.34765 0.34879 0.35444 0.35744 0.36049 0.37125 0.37379 0.38073 0.38456 0.38590 0.39464 0.39757 0.39991 0.40356 0.42467 0.44266 0.46067 0.47366 0.48757 0.49576 0.52898 0.56330 0.60076 0.63683 0.74570 0.82537 0.91957 1.28505 1.28842 7.202334215e-12 -4.80414380e-08 Linear search 1 2 0.00037151 0.00000021 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.52473 2.52966 3.03423 2.57347 2.05084 2.60102 2.05048 2.60541 1.95677 3.33698 1.91996 2.79215 2.08386 2.40137 2.79104 2.08411 2.40606 2.58501 2.44555 2.83122 2.83488 3.44177 2.06085 2.78726 2.77034 2.28088 2.52527 2.31168 2.49290 2.68349 2.68011 2.07107 2.07993 2.07641 2.06942 2.07671 2.07840 2.71400 2.71386 2.18784 2.18815 1.85045 2.24343 2.18649 2.28027 1.86250 2.14041 2.28751 1.84908 2.14659 1.92887 2.10264 2.24417 2.73986 1.93387 2.10817 2.23990 2.03537 2.14076 2.10703 2.03872 2.13632 2.10808 2.03244 2.12489 2.12582 1.76728 1.92475 1.99864 1.86712 1.79666 2.07190 2.61277 1.65458 1.66164 1.67298 1.99953 2.01038 2.22842 2.13981 1.98554 2.15673 2.13620 2.00600 2.14096 2.18000 2.03422 2.03426 1.85318 1.93177 1.93627 1.92364 1.92352 1.89558 1.84963 1.93681 1.90624 1.92778 1.93076 1.91195 2.04880 2.04479 2.12792 2.12376 2.03079 3.13670 3.13666 3.13468 3.16290 -0.00226 -3.02342 3.06117 0.04001 0.00117 3.09339 -3.06554 0.02668 -0.99945 -2.97193 0.92011 2.05008 0.07760 -2.31355 -0.00542 3.13778 3.13831 -0.00167 0.00250 3.01125 -3.13717 -0.12842 0.00034 -3.08717 -3.13980 0.05587 0.39497 -2.60218 -0.16674 2.90837 -0.22330 -0.24099 2.91053 -0.07190 3.06162 -2.87522 0.25645 0.25391 -2.89761 0.04851 -3.10603 -3.12699 -0.02768 0.02506 3.12437 1.64667 -2.62091 -0.42458 -2.72833 1.64730 -0.37265 2.70869 -1.67275 0.38449 -2.27027 2.00144 -0.24619 1.90157 -1.19125 0.19633 -2.89649 -2.60969 0.58067 -1.28289 1.85289 0.42957 -2.71784 -3.04935 0.08643 3.12647 0.03419 0.95086 -2.18447 -2.96382 0.17194 3.10826 -1.08168 1.02787 2.98349 -1.21206 0.89353 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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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0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00006 0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00006 0.00030 0.00038 0.00029 0.00032 0.00039 0.00030 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00006 0.00000 0.00006 -0.00001 0.00005 -0.00001 0.00005 -0.00062 -0.00069 0.00057 0.00012 0.00012 0.00012 0.00013 0.00003 0.00003 -0.00012 -0.00013 -0.00016 -0.00017 0.00004 0.00000 0.00005 0.00010 0.00005 0.00011 0.00157 0.00156 0.00167 0.00005 0.00032 0.00011 -0.00002 -0.00030 -0.00015 -0.00165 -0.00159 -0.00173 -0.00074 -0.00072 -0.00072 -0.00070 -0.00063 -0.00061 0.00044 0.00041 0.00029 0.00026 0.00019 0.00016 -0.00006 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 0.00014 0.00015 0.00014 -0.00001 -0.00000 -0.00001 2.52473 2.52965 3.03424 2.57347 2.05084 2.60102 2.05048 2.60542 1.95679 3.33694 1.91996 2.79217 2.08386 2.40136 2.79105 2.08411 2.40605 2.58500 2.44535 2.83122 2.83489 3.44182 2.06086 2.78723 2.77034 2.28089 2.52527 2.31169 2.49289 2.68349 2.68011 2.07107 2.07993 2.07641 2.06942 2.07671 2.07840 2.71401 2.71386 2.18784 2.18815 1.85046 2.24332 2.18659 2.28027 1.86250 2.14041 2.28751 1.84908 2.14659 1.92887 2.10263 2.24420 2.74007 1.93386 2.10820 2.23987 2.03536 2.14076 2.10703 2.03872 2.13633 2.10807 2.03245 2.12488 2.12581 1.76700 1.92484 1.99860 1.86714 1.79680 2.07193 2.61279 1.65449 1.66185 1.67291 1.99945 2.01034 2.22852 2.13978 1.98559 2.15672 2.13619 2.00603 2.14096 2.17999 2.03422 2.03423 1.85319 1.93177 1.93627 1.92364 1.92352 1.89557 1.84963 1.93681 1.90623 1.92778 1.93076 1.91194 2.04880 2.04480 2.12792 2.12376 2.03079 3.13670 3.13666 3.13467 3.16287 -0.00226 -3.02348 3.06119 0.03996 0.00118 3.09334 -3.06554 0.02663 -0.99915 -2.97155 0.92040 2.05039 0.07800 -2.31324 -0.00541 3.13778 3.13832 -0.00166 0.00249 3.01130 -3.13716 -0.12835 0.00033 -3.08712 -3.13982 0.05592 0.39435 -2.60287 -0.16616 2.90849 -0.22317 -0.24087 2.91065 -0.07186 3.06165 -2.87534 0.25632 0.25375 -2.89778 0.04855 -3.10603 -3.12694 -0.02758 0.02512 3.12448 1.64823 -2.61936 -0.42291 -2.72828 1.64763 -0.37254 2.70866 -1.67304 0.38434 -2.27192 1.99984 -0.24792 1.90084 -1.19197 0.19562 -2.89719 -2.61032 0.58005 -1.28245 1.85330 0.42986 -2.71758 -3.04916 0.08659 3.12642 0.03415 0.95079 -2.18451 -2.96383 0.17190 3.10840 -1.08153 1.02802 2.98348 -1.21206 0.89351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000002 0.001737 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.401712e-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 R39 R40 R41 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 15 15 15 16 17 17 17 19 19 20 20 23 24 25 25 25 29 29 29 35 35 36 37 6 8 15 3 4 6 5 8 7 22 9 12 13 34 12 14 33 35 16 33 34 17 18 19 20 21 24 22 23 29 25 26 27 28 30 31 32 36 37 38 39 1.336 1.3386 1.6056 1.3618 1.0853 1.3764 1.0851 1.3787 1.0355 1.7659 1.016 1.4775 1.1027 1.2708 1.477 1.1029 1.2732 1.3679 1.2941 1.4982 1.5002 1.8213 1.0906 1.475 1.466 1.207 1.3363 1.2233 1.3192 1.42 1.4183 1.096 1.1007 1.0988 1.0951 1.0989 1.0998 1.4362 1.4361 1.1578 1.1579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 13 12 12 14 10 10 11 1 1 1 16 16 33 15 16 16 16 18 18 19 17 17 21 17 17 22 7 20 19 24 24 24 26 26 27 23 23 23 30 30 31 11 10 12 12 36 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 15 15 15 16 17 17 17 17 17 17 19 19 19 20 20 20 22 23 24 25 25 25 25 25 25 29 29 29 29 29 29 33 34 35 35 35 8 15 15 4 6 6 5 8 8 2 7 7 22 3 9 9 13 34 34 14 33 33 11 35 35 16 33 34 33 34 34 17 18 19 20 19 20 20 21 24 24 22 23 23 20 29 25 26 27 28 27 28 28 30 31 32 31 32 32 15 15 36 37 37 106.0232 128.5389 125.2766 130.6501 106.7133 122.6364 131.0645 105.9447 122.9908 110.5161 120.4726 128.5815 156.9826 110.8025 120.7892 128.3368 116.6179 122.6565 120.7242 116.8103 122.4019 120.7839 116.4502 121.747 121.8003 101.258 110.2799 114.5138 106.978 102.941 118.7114 149.7006 94.8007 95.2047 95.8548 114.5645 115.1866 127.679 122.6019 113.7632 123.5718 122.3953 114.9355 122.6682 124.9048 116.5523 116.5546 106.1795 110.682 110.9398 110.2165 110.2094 108.6086 105.9762 110.9708 109.2194 110.4534 110.6241 109.5466 117.3873 117.1576 121.9208 121.6822 116.3557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 35 35 35 36 37 36 38 39 38 14 13 14 -1 -1 -2 179.7195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7174 179.604 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 8 15 15 6 6 15 15 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 13 13 34 34 12 13 14 14 33 33 12 14 10 10 11 11 1 33 34 1 16 34 1 16 33 15 15 15 16 16 18 18 20 20 16 16 18 18 19 19 17 21 17 23 17 22 20 20 20 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 20 20 20 20 23 23 23 24 24 6 6 6 6 8 8 8 8 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 7 7 22 12 12 12 12 34 34 12 12 12 12 33 33 35 35 35 35 16 16 16 33 33 33 34 34 34 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 22 22 23 23 29 29 29 25 25 2 7 2 7 3 9 3 9 16 33 34 16 33 34 5 8 5 8 1 7 1 7 1 9 1 9 22 22 20 11 35 11 35 15 15 10 35 10 35 15 15 36 37 36 37 17 17 17 11 11 11 10 10 10 18 19 20 21 24 21 24 21 24 22 23 22 23 22 23 25 25 7 7 29 29 30 31 32 26 27 -0.1292 -173.2292 175.3922 2.2922 0.0669 177.2382 -175.6424 1.5289 -57.2644 -170.2789 52.7183 117.4607 4.4462 -132.5566 -0.3106 179.7817 179.8119 -0.0958 0.1432 172.5318 -179.7464 -7.3579 0.0197 -176.882 -179.8974 3.2009 22.6303 -149.0941 -9.5532 166.6373 -12.7939 -13.8077 166.761 -4.1193 175.4179 -164.7377 14.6932 14.5482 -166.0209 2.7794 -177.9625 -179.1631 -1.5859 1.4361 179.0132 94.347 -150.1673 -24.3266 -156.3217 94.3835 -21.3515 155.1964 -95.8413 22.0294 -130.0768 114.6738 -14.1058 108.952 -68.2538 11.2491 -165.9566 -149.5245 33.2698 -73.5044 106.1627 24.6124 -155.7205 -174.7149 4.9523 179.1337 1.959 54.4804 -125.1611 -169.8144 9.8517 178.0903 -61.9759 58.8929 170.9414 -69.4458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0335383757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.9986 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AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,34,33;25,29,17,19,20,21,22,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2C3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s15;;s17;s17;s17;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s11s15;s10s15;s12;s35;s35;s36;s37;/rC:2.559,-1.3092,-.0583;4.7747,-1.1369,-.229;4.4941,-2.4061,.1771;5.7252,-.6515,-.426;5.1467,-3.2441,.3992;3.5679,-.4895,-.3665;3.3909,.5129,-.5565;3.1206,-2.4783,.2726;2.551,-3.258,.5886;-.8187,-.4642,-1.4116;-.9913,-2.2344,.3619;-1.6811,-1.3106,-.5613;-1.3097,.0543,-2.2519;-1.5992,-3.041,.8048;.9904,-.9768,.0271;.9819,-.0202,.8986;.9958,1.761,1.2787;1.8095,1.6937,2.0016;-.3534,1.7813,1.8742;1.3891,2.1974,-.0645;-.5397,1.9268,3.0578;2.5246,2.0505,-.4951;.4251,2.7529,-.7733;-1.3344,1.5655,.9928;-2.6565,1.5535,1.5059;-3.3218,1.5308,.6352;-2.8217,.6649,2.134;-2.8517,2.4507,2.1094;.6999,2.9843,-2.1471;-.2156,3.4113,-2.5699;1.5404,3.682,-2.268;.9423,2.0283,-2.6339;.248,-2.128,.6339;.4256,-.3204,-1.1979;-3.0457,-1.25,-.6343;-3.8876,-2.0582,.2028;-3.714,-.3361,-1.5178;-4.561,-2.7072,.8853;-4.2454,.4198,-2.2157; 0.2986696 0.1745237 0.1435923 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= 441 441 441 441 441 MxSgAt= 39 MxSgA2= 39. 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= 441 441 441 441 441 MxSgAt= 39 MxSgA2= 39. 1 0.7983 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. 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. 11770 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 5.87D-14 1.00D-09 XBig12= 3.10D-01 1.17D-01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.87D-14 1.00D-09 XBig12= 3.25D-02 4.97D-02. 114 vectors produced by pass 2 Test12= 5.87D-14 1.00D-09 XBig12= 1.65D-03 1.03D-02. 114 vectors produced by pass 3 Test12= 5.87D-14 1.00D-09 XBig12= 5.37D-05 1.59D-03. 114 vectors produced by pass 4 Test12= 5.87D-14 1.00D-09 XBig12= 1.00D-06 1.16D-04. 114 vectors produced by pass 5 Test12= 5.87D-14 1.00D-09 XBig12= 1.37D-08 9.37D-06. 114 vectors produced by pass 6 Test12= 5.87D-14 1.00D-09 XBig12= 1.46D-10 9.44D-07. 94 vectors produced by pass 7 Test12= 5.87D-14 1.00D-09 XBig12= 1.34D-12 9.25D-08. 33 vectors produced by pass 8 Test12= 5.87D-14 1.00D-09 XBig12= 1.22D-14 7.97D-09. 3 vectors produced by pass 9 Test12= 5.87D-14 1.00D-09 XBig12= 1.16D-15 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 928 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 323.233 13.628 227.508 14.070 -23.077 203.086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C H H N H N H C C C H H B H C H C C O O O O C H H H C H H H N N C C C N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 13 13 13 14 14 -0.01950 -0.00058 0.00076 -0.00008 -0.00004 0.00658 -0.00029 0.00798 -0.00025 0.01970 0.02453 -0.02875 -0.00124 -0.00156 0.05904 -0.00610 0.16743 -0.00961 -0.03914 -0.03513 0.03169 0.02266 0.00953 -0.00185 -0.00003 0.00007 0.00068 0.00049 -0.00077 0.00000 0.00069 0.00091 -0.02681 -0.02995 0.03275 -0.01891 -0.01916 0.01364 0.01393 -21.92615 -0.64961 0.85599 -0.37034 -0.17813 2.12655 -1.27415 2.57777 -1.11596 22.14145 27.57372 -32.32345 -5.53579 -6.97718 84.69005 -27.24564 188.21999 -42.93580 -43.99982 -39.49571 -19.21124 -13.73703 -5.77607 1.12446 -0.03311 0.33107 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-0.0156 0.7353 0.6775 -0.065 -0.0453 0.1103 -2.505 -1.748 4.253 -0.894 -0.624 1.518 -0.836 -0.583 1.419 38 N 14 3.84592878e+00 -7.85549201e-01 -6.63606416e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 6 6 6 1 1 7 1 7 1 6 6 6 1 1 5 1 6 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 7 7 6 6 6 7 7 -0.000036077 -0.000003189 0.000045352 -0.000013051 0.000008177 -0.000009230 0.000018665 0.000003757 0.000029044 0.000002793 -0.000005271 -0.000002331 0.000000825 0.000000211 -0.000000314 0.000053491 -0.000013541 -0.000050225 -0.000054582 -0.000009408 0.000048478 0.000007023 0.000010373 -0.000017599 -0.000001289 -0.000006437 -0.000014059 -0.000022933 -0.000007388 -0.000009269 -0.000015748 -0.000005129 -0.000003543 0.000023878 0.000007736 -0.000000644 0.000004793 0.000004460 0.000006770 0.000002532 0.000000789 0.000000685 -0.000026679 0.004728091 0.004212206 0.000082763 0.001820931 -0.002738593 -0.000086348 -0.006540181 -0.001499452 0.000003279 -0.000011590 -0.000002881 0.000007883 -0.000021295 0.000004043 0.000052010 -0.000004099 0.000010026 -0.000005569 0.000007214 -0.000001965 0.000002648 0.000004312 -0.000017268 -0.000030174 0.000016088 -0.000018416 -0.000003831 0.000017377 0.000002734 0.000003136 -0.000007186 -0.000007973 0.000000292 -0.000001309 -0.000000986 0.000001695 0.000002200 0.000004537 -0.000001554 0.000001392 0.000001025 -0.000012256 0.000002228 0.000017018 0.000001808 -0.000000493 0.000000839 0.000005547 -0.000005422 -0.000003573 0.000004488 -0.000000731 -0.000006073 0.000022882 0.000011368 -0.000006744 0.000015686 -0.000001488 0.000028164 -0.000012249 -0.000006697 -0.000012290 0.000000078 -0.000001780 0.000004405 0.000003615 0.000010339 0.000013942 0.000000732 0.000000240 -0.000001483 -0.000000202 -0.000004649 -0.000004360 0.006540181 0.000905717 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7825 0.7804 0.7802 0.7797 0.7795 open 1 1 1 -1194.84610601445 -1194.84611649094 -0.000010476489 -1194.84611716033 -0.000000669387 -1194.84611718675 -0.000000026418 -1194.84611720339 -0.000000016647 -1194.84611720457 -0.000000001179 -1194.84611720507 -0.000000000494 -1194.84611720520 -0.000000000129 -1194.84611720523 -0.000000000036 -1194.84611720526 -0.000000000030 -1194.84611720529 -0.000000000027 -1194.84611720533 -0.000000000037 -1194.84611720529 0.000000000033 -1194.84611720530 -0.000000000003 -1194.84611721 14 0.7795 1.183717922222e+03 -7.125082878223e+03 2.575788812678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572457056 LenY= 1572258586 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. 0.7795 (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 38 39 C C C H H N H N H C C C H H B H C H C C O O O O C H H H C H H H N N C C C N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 13 13 13 14 14 -0.01478 -0.00047 0.00071 -0.00007 -0.00002 0.00538 -0.00023 0.00615 -0.00019 0.01413 0.01870 -0.02114 -0.00089 -0.00118 0.05728 0.00004 0.17060 -0.01033 -0.04246 -0.03844 0.03459 0.02576 0.01001 -0.00261 -0.00016 0.00007 0.00073 0.00050 -0.00088 0.00000 0.00076 0.00101 -0.01909 -0.02331 0.02301 -0.01313 -0.01336 0.00939 0.00965 -16.61280 -0.53012 0.79359 -0.30404 -0.08749 1.73941 -1.02612 1.98849 -0.83619 15.88873 21.02264 -23.76938 -3.98241 -5.27004 82.15514 0.19022 191.79041 -46.19500 -47.73873 -43.20914 -20.96676 -15.61602 -6.06902 1.57947 -0.17490 0.32861 3.26414 2.21649 -0.99305 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 0.001130 -0.001400 -0.000330 -0.000440 -0.001070 -0.004158 -0.004938 -0.000031 0.000043 -0.016485 -0.020892 -0.000042 -0.001191 0.004092 -0.006226 0.000735 -0.011861 -0.004979 0.008326 0.004420 0.122655 0.132168 0.044728 -0.014768 -0.000376 0.000025 0.001527 -0.000952 0.000119 -0.000510 0.000364 -0.000232 0.034034 0.026190 0.005218 0.007263 -0.005142 -0.006091 0.004113 0.004503 -0.001200 0.002246 -0.000584 0.000109 -0.004409 -0.003217 0.009697 -0.000553 -0.012190 -0.029997 0.000221 0.002925 -0.003078 -0.005591 -0.000063 -0.000569 0.050793 -0.010375 -0.007495 -0.027722 0.018061 0.023500 -0.001141 0.000785 0.000743 -0.000476 -0.000208 0.001358 0.001298 -0.000670 0.000442 0.027692 0.027368 0.004964 -0.005953 0.006239 0.002885 -0.003745 -0.004151 0.002575 0.002031 0.000185 0.000033 0.017219 -0.000104 0.006984 -0.000717 0.045214 0.062875 -0.049769 -0.000504 -0.001058 0.082901 0.037928 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0.8829 -0.3258 0.3381 -0.1514 0.4841 0.8618 -0.0153 -0.0116 0.0269 -0.591 -0.448 1.039 -0.211 -0.16 0.371 -0.197 -0.149 0.346 6 N 14 0.5979 0.4086 0.6896 -0.3644 -0.6278 0.6878 0.714 -0.6625 -0.2265 -0.0058 -0.0011 0.0069 -3.084 -0.602 3.686 -1.1 -0.215 1.315 -1.029 -0.201 1.23 7 H 1 0.7149 0.6356 -0.2915 -0.6569 0.7533 0.0313 0.2395 0.1691 0.9561 -0.0154 -0.0119 0.0273 -0.594 -0.457 1.051 -0.212 -0.163 0.375 -0.198 -0.153 0.351 8 N 14 0.7899 0.1016 0.6047 -0.6115 0.2026 0.7648 0.0448 0.974 -0.2222 -0.0017 -6.0E-4 0.0024 -0.924 -0.34 1.263 -0.33 -0.121 0.451 -0.308 -0.113 0.421 9 H 1 0.9527 0.3005 -0.0463 0.2224 -0.5849 0.78 -0.2073 0.7534 0.6241 -0.0355 -0.0303 0.0657 -4.761 -4.062 8.822 -1.699 -1.449 3.148 -1.588 -1.355 2.943 10 C 13 0.8951 -0.1349 0.4249 0.3605 0.7797 -0.5119 -0.2623 0.6114 0.7466 -0.0512 -0.0427 0.094 -6.874 -5.733 12.607 -2.453 -2.046 4.499 -2.293 -1.912 4.205 11 C 13 -0.0012 0.7038 0.7104 0.0377 0.7099 -0.7033 0.9993 -0.0259 0.0274 -0.068 0.0315 0.0365 -9.124 4.232 4.892 -3.256 1.51 1.745 -3.043 1.412 1.632 12 C 13 0.9007 0.2712 -0.3394 -0.1872 0.9472 0.2602 0.3921 -0.1708 0.9039 -0.004 -6.0E-4 0.0047 -2.16 -0.335 2.495 -0.771 -0.119 0.89 -0.72 -0.112 0.832 13 H 1 0.8127 -0.2726 0.515 -0.3619 0.4566 0.8128 0.4567 0.8469 -0.2724 -0.0059 -9.0E-4 0.0068 -3.17 -0.462 3.632 -1.131 -0.165 1.296 -1.057 -0.154 1.212 14 H 1 -0.0305 -0.68 0.7325 0.9982 0.0171 0.0574 -0.0515 0.733 0.6783 -0.057 -0.0528 0.1098 -9.751 -9.046 18.797 -3.479 -3.228 6.707 -3.252 -3.017 6.27 15 B 11 0.9968 -0.0373 0.0709 -0.0798 -0.3962 0.9147 0.006 0.9174 0.3979 -0.0376 -0.0332 0.0707 -20.038 -17.691 37.729 -7.15 -6.313 13.463 -6.684 -5.901 12.585 16 H 1 0.7674 0.1676 -0.6189 0.6411 -0.1856 0.7447 -0.0099 0.9682 0.2499 -0.3931 -0.3882 0.7813 -52.749 -52.091 104.841 -18.822 -18.588 37.41 -17.595 -17.376 34.971 17 C 13 -0.6701 -0.1747 0.7214 -0.1141 0.9846 0.1325 0.7334 -0.0065 0.6798 -0.0477 -0.0077 0.0554 -25.441 -4.124 29.565 -9.078 -1.472 10.55 -8.486 -1.376 9.862 18 H 1 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2.43217 2.44568 2.45773 2.47294 2.48761 2.49258 2.51568 2.54689 2.55966 2.57583 2.60160 2.61860 2.62442 2.63162 2.65057 2.68342 2.70279 2.72631 2.74526 2.75204 2.75474 2.76973 2.77494 2.78724 2.79675 2.80346 2.80891 2.82175 2.82734 2.87125 2.88688 2.89758 2.91124 2.91513 2.92868 2.94987 2.95637 2.96568 2.97302 2.98864 2.99700 2.99984 3.01274 3.03004 3.04630 3.05839 3.07385 3.10642 3.11338 3.13022 3.17435 3.18448 3.19602 3.24103 3.25759 3.27164 3.28768 3.29789 3.31128 3.32124 3.36680 3.43974 3.50843 3.53413 3.55151 3.57904 3.61914 3.66772 3.67356 3.69106 3.73527 3.76741 3.78302 -19.31388 -19.30367 -19.25847 -19.24268 -14.55079 -14.53718 -14.46229 -14.46094 -14.43797 -14.43422 -10.44825 -10.43261 -10.39516 -10.38873 -10.38169 -10.37991 -10.36511 -10.35915 -10.35836 -10.35768 -10.35700 -10.35569 -10.35219 -10.33947 -6.84798 -1.21961 -1.20402 -1.18321 -1.11915 -1.10772 -1.04081 -1.03789 -1.01856 -1.00775 -0.97658 -0.93989 -0.90390 -0.88407 -0.82986 -0.81189 -0.78935 -0.78464 -0.75917 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0.64806 0.65637 0.66123 0.66964 0.67738 0.68724 0.69147 0.69945 0.70675 0.71143 0.71616 0.71798 0.72494 0.72742 0.73216 0.73726 0.74159 0.74892 0.75057 0.75578 0.75683 0.76009 0.76064 0.76785 0.77106 0.77536 0.78095 0.78767 0.79263 0.79778 0.80369 0.80605 0.81407 0.83122 0.84399 0.85787 0.85943 0.87165 0.88678 0.90346 0.90957 0.91618 0.92388 0.93297 0.94520 0.96080 0.96753 0.97096 0.98513 0.99100 0.99786 1.01776 1.02826 1.03999 1.04654 1.05195 1.06249 1.09084 1.09233 1.09757 1.09826 1.11507 1.12027 1.13604 1.15261 1.16112 1.16626 1.17518 1.18495 1.18880 1.20709 1.21643 1.22271 1.22740 1.24201 1.25370 1.26836 1.27108 1.27309 1.28989 1.30469 1.32077 1.32515 1.34326 1.35586 1.36727 1.37834 1.38506 1.39352 1.40908 1.42354 1.43326 1.43458 1.45409 1.45646 1.46145 1.48018 1.49909 1.50411 1.51476 1.52198 1.54548 1.57398 1.58510 1.59077 1.60419 1.61935 1.63533 1.65119 1.65995 1.66540 1.66989 1.68056 1.68414 1.68625 1.69521 1.72495 1.73229 1.74822 1.75503 1.76612 1.76954 1.77412 1.80436 1.80458 1.81497 1.82083 1.82972 1.83848 1.84812 1.85628 1.86571 1.86924 1.87785 1.87867 1.88573 1.89692 1.91115 1.92517 1.93869 1.95141 1.96370 1.97066 1.97633 1.97890 1.98739 1.98954 1.99954 2.00177 2.01034 2.02773 2.02888 2.04098 2.04546 2.05056 2.07458 2.07985 2.09125 2.10033 2.12012 2.13828 2.14579 2.15022 2.18848 2.20749 2.21859 2.22384 2.24500 2.24630 2.25973 2.27749 2.28448 2.30042 2.31055 2.32937 2.33130 2.34018 2.34887 2.35625 2.36328 2.38917 2.40157 2.40807 2.41513 2.42470 2.43314 2.44642 2.45833 2.47350 2.48890 2.49517 2.51702 2.54745 2.55987 2.57695 2.60290 2.62295 2.62593 2.63802 2.65768 2.68481 2.70557 2.73245 2.74599 2.75250 2.75519 2.77287 2.77585 2.79009 2.80070 2.80495 2.80904 2.82219 2.82765 2.87709 2.88727 2.89797 2.91176 2.91594 2.92898 2.95120 2.95769 2.96603 2.97421 2.99034 2.99899 2.99967 3.01285 3.03191 3.04810 3.06046 3.07577 3.10822 3.11423 3.13140 3.17486 3.18703 3.19640 3.24112 3.25794 3.27366 3.29002 3.29852 3.31530 3.32441 3.36702 3.43982 3.50885 3.53510 3.55362 3.57959 3.61958 3.66844 3.67413 3.69139 3.73763 3.76868 3.78519 2-A. 3.80122240e+00 -7.38554984e-01 -6.84988152e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6617 -1.8772 -1.7411 9.9952 -137.3712 -135.0098 -155.7831 -21.5779 -1.9511 -2.8340 5.3501 7.7116 -13.0617 -21.5779 -1.9511 -2.8340 313.8290 23.0652 -30.0791 84.2117 -4.6085 31.8316 36.3957 9.4485 -21.3261 -35.2830 -6045.7913 -2825.7877 -1623.3675 -571.0799 -135.4786 -305.8555 -62.0463 -69.7040 -100.4433 -1524.8401 -1416.1060 -753.4755 116.1886 63.5757 21.0935 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1194.8461172 0.779502 0. 0.750519 6.751E-9 4.652E-6 4.0350944,5.6567035,-9.6917978,-16.0573205,-1.4728861,-2.0727527 C01 [X(C14H14B1N6O4)] 3.8000122 -0.7315925 -0.6990303 0.000003946 0.000006062 0.000009243 0.000000541 0.000001732 -0.000000873 -0.000000082 -0.000000283 -0.000000176 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Gaussian 16 GINC-BERON06 GRUFOR coments ES64L-G16RevC.02 111 C1[X(C14H14BN6O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,34,33;25,29,17,19,20,21,22,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2C3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s15;;s17;s17;s17;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s11s15;s10s15;s12;s35;s35;s36;s37;/rC:2.5613,-1.3014,-.0616;4.7759,-1.1247,-.2416;4.4998,-2.3938,.1679;5.7245,-.6376,-.4433;5.155,-3.23,.3888;3.5672,-.4801,-.3754;3.3872,.5216,-.5664;3.1268,-2.4688,.269;2.5601,-3.2491,.5887;-.8237,-.4661,-1.4028;-.9853,-2.2335,.3745;-1.6808,-1.3129,-.5475;-1.3191,.0498,-2.242;-1.5896,-3.0406,.8213;.9924,-.9723,.0295;.9853,-.0141,.8993;.9969,1.7677,1.2761;1.8136,1.7035,1.9959;-.35,1.7862,1.8771;1.3838,2.2026,-.0693;-.5318,1.9334,3.0612;2.5179,2.0573,-.5043;.4158,2.7548,-.7752;-1.334,1.5667,1;-2.654,1.5528,1.5185;-3.3228,1.5271,.6506;-2.8147,.6649,2.1488;-2.8487,2.4506,2.1212;.6846,2.9843,-2.1506;-.2336,3.4085,-2.5704;1.523,3.6835,-2.2761;.927,2.028,-2.6366;.2549,-2.124,.6413;.4212,-.3193,-1.1944;-3.0458,-1.2554,-.6151;-3.8826,-2.0639,.2268;-3.7196,-.3445,-1.4975;-4.5517,-2.7131,.9132;-4.2555,.409,-2.1946; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 0 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "12_TS_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 R39 R40 R41 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 15 15 15 16 17 17 17 19 19 20 20 23 24 25 25 25 29 29 29 35 35 36 37 6 8 15 3 4 6 5 8 7 22 9 12 13 34 12 14 33 35 16 33 34 17 18 19 20 21 24 22 23 29 25 26 27 28 30 31 32 36 37 38 39 1.336 1.3386 1.6056 1.3618 1.0853 1.3764 1.0851 1.3787 1.0355 1.7659 1.016 1.4775 1.1027 1.2708 1.477 1.1029 1.2732 1.3679 1.2941 1.4982 1.5002 1.8213 1.0906 1.475 1.466 1.207 1.3363 1.2233 1.3192 1.42 1.4183 1.096 1.1007 1.0988 1.0951 1.0989 1.0998 1.4362 1.4361 1.1578 1.1579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 13 12 12 14 10 10 11 1 1 1 16 16 33 15 16 16 16 18 18 19 17 17 21 17 17 22 7 20 19 24 24 24 26 26 27 23 23 23 30 30 31 11 10 12 12 36 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 15 15 15 16 17 17 17 17 17 17 19 19 19 20 20 20 22 23 24 25 25 25 25 25 25 29 29 29 29 29 29 33 34 35 35 35 8 15 15 4 6 6 5 8 8 2 7 7 22 3 9 9 13 34 34 14 33 33 11 35 35 16 33 34 33 34 34 17 18 19 20 19 20 20 21 24 24 22 23 23 20 29 25 26 27 28 27 28 28 30 31 32 31 32 32 15 15 36 37 37 106.0232 128.5389 125.2766 130.6501 106.7133 122.6364 131.0645 105.9447 122.9908 110.5161 120.4726 128.5815 156.9826 110.8025 120.7892 128.3368 116.6179 122.6565 120.7242 116.8103 122.4019 120.7839 116.4502 121.747 121.8003 101.258 110.2799 114.5138 106.978 102.941 118.7114 149.7006 94.8007 95.2047 95.8548 114.5645 115.1866 127.679 122.6019 113.7632 123.5718 122.3953 114.9355 122.6682 124.9048 116.5523 116.5546 106.1795 110.682 110.9398 110.2165 110.2094 108.6086 105.9762 110.9708 109.2194 110.4534 110.6241 109.5466 117.3873 117.1576 121.9208 121.6822 116.3557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 35 35 35 35 36 37 36 37 38 39 38 39 14 13 14 13 -1 -1 -2 -2 179.7195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7174 179.604 181.2206 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 8 8 15 15 6 6 15 15 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 13 13 34 34 12 13 14 14 33 33 12 14 10 10 11 11 1 33 34 1 16 34 1 16 33 15 15 15 16 16 18 18 20 20 16 16 18 18 19 19 17 21 17 23 17 22 20 20 20 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 20 20 20 20 23 23 23 24 24 24 6 6 6 6 8 8 8 8 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 7 7 22 12 12 12 12 34 34 12 12 12 12 33 33 35 35 35 35 16 16 16 33 33 33 34 34 34 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 22 22 23 23 29 29 29 25 25 25 2 7 2 7 3 9 3 9 16 33 34 16 33 34 5 8 5 8 1 7 1 7 1 9 1 9 22 22 20 11 35 11 35 15 15 10 35 10 35 15 15 36 37 36 37 17 17 17 11 11 11 10 10 10 18 19 20 21 24 21 24 21 24 22 23 22 23 22 23 25 25 7 7 29 29 30 31 32 26 27 28 -0.1292 -173.2292 175.3922 2.2922 0.0669 177.2382 -175.6424 1.5289 -57.2644 -170.2789 52.7183 117.4607 4.4462 -132.5566 -0.3106 179.7817 179.8119 -0.0958 0.1432 172.5318 -179.7464 -7.3579 0.0197 -176.882 -179.8974 3.2009 22.6303 -149.0941 -9.5532 166.6373 -12.7939 -13.8077 166.761 -4.1193 175.4179 -164.7377 14.6932 14.5482 -166.0209 2.7794 -177.9625 -179.1631 -1.5859 1.4361 179.0132 94.347 -150.1673 -24.3266 -156.3217 94.3835 -21.3515 155.1964 -95.8413 22.0294 -130.0768 114.6738 -14.1058 108.952 -68.2538 11.2491 -165.9566 -149.5245 33.2698 -73.5044 106.1627 24.6124 -155.7205 -174.7149 4.9523 179.1337 1.959 54.4804 -125.1611 -169.8144 9.8517 178.0903 -61.9759 58.8929 170.9414 -69.4458 51.1953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01707 0.00084 0.00159 0.00239 0.00381 0.00389 0.00584 0.00737 0.00780 0.00926 0.01032 0.01244 0.01330 0.01398 0.01561 0.01651 0.01753 0.02047 0.02134 0.02204 0.02325 0.02527 0.02716 0.03179 0.03557 0.03671 0.03964 0.03984 0.04618 0.04737 0.04876 0.05324 0.05633 0.05882 0.07484 0.07584 0.07805 0.08184 0.08240 0.08435 0.08483 0.09390 0.09455 0.09683 0.10228 0.10487 0.10676 0.10810 0.12225 0.12849 0.13043 0.13329 0.13375 0.13952 0.15306 0.15564 0.16846 0.17106 0.18187 0.18383 0.18921 0.18939 0.19166 0.19315 0.20567 0.22331 0.23568 0.23643 0.23957 0.24929 0.25268 0.25584 0.26466 0.27310 0.27644 0.29327 0.31254 0.33436 0.33925 0.34047 0.34323 0.34567 0.34763 0.34868 0.35437 0.35753 0.36067 0.37201 0.37520 0.37998 0.38447 0.38577 0.39587 0.39751 0.39950 0.40523 0.42526 0.45613 0.46042 0.47307 0.48803 0.50173 0.52918 0.57516 0.60184 0.65004 0.75875 0.82633 0.91785 1.28778 1.29121 R22 A32 R19 D69 D72 1 0.82942 -0.21846 -0.20206 0.13652 0.12847 D13 D60 D68 D10 D73 Angle between quadratic step and forces= 72.58 degrees. 1 2 0.00037705 0.00000019 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.52473 2.52966 3.03423 2.57347 2.05084 2.60102 2.05048 2.60541 1.95677 3.33698 1.91996 2.79215 2.08386 2.40137 2.79104 2.08411 2.40606 2.58501 2.44555 2.83122 2.83488 3.44177 2.06085 2.78726 2.77034 2.28088 2.52527 2.31168 2.49290 2.68349 2.68011 2.07107 2.07993 2.07641 2.06942 2.07671 2.07840 2.71400 2.71386 2.18784 2.18815 1.85045 2.24343 2.18649 2.28027 1.86250 2.14041 2.28751 1.84908 2.14659 1.92887 2.10264 2.24417 2.73986 1.93387 2.10817 2.23990 2.03537 2.14076 2.10703 2.03872 2.13632 2.10808 2.03244 2.12489 2.12582 1.76728 1.92475 1.99864 1.86712 1.79666 2.07190 2.61277 1.65458 1.66164 1.67298 1.99953 2.01038 2.22842 2.13981 1.98554 2.15673 2.13620 2.00600 2.14096 2.18000 2.03422 2.03426 1.85318 1.93177 1.93627 1.92364 1.92352 1.89558 1.84963 1.93681 1.90624 1.92778 1.93076 1.91195 2.04880 2.04479 2.12792 2.12376 2.03079 3.13670 3.13666 3.13468 3.16290 -0.00226 -3.02342 3.06117 0.04001 0.00117 3.09339 -3.06554 0.02668 -0.99945 -2.97193 0.92011 2.05008 0.07760 -2.31355 -0.00542 3.13778 3.13831 -0.00167 0.00250 3.01125 -3.13717 -0.12842 0.00034 -3.08717 -3.13980 0.05587 0.39497 -2.60218 -0.16674 2.90837 -0.22330 -0.24099 2.91053 -0.07190 3.06162 -2.87522 0.25645 0.25391 -2.89761 0.04851 -3.10603 -3.12699 -0.02768 0.02506 3.12437 1.64667 -2.62091 -0.42458 -2.72833 1.64730 -0.37265 2.70869 -1.67275 0.38449 -2.27027 2.00144 -0.24619 1.90157 -1.19125 0.19633 -2.89649 -2.60969 0.58067 -1.28289 1.85289 0.42957 -2.71784 -3.04935 0.08643 3.12647 0.03419 0.95086 -2.18447 -2.96382 0.17194 3.10826 -1.08168 1.02787 2.98349 -1.21206 0.89353 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00001 -0.00010 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00018 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00027 0.00009 -0.00004 0.00002 0.00014 0.00003 -0.00001 -0.00012 0.00020 -0.00007 -0.00007 -0.00005 0.00011 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00005 0.00001 -0.00004 0.00001 -0.00005 0.00001 -0.00005 0.00027 0.00035 0.00026 0.00028 0.00036 0.00027 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00005 0.00000 0.00006 -0.00001 0.00005 -0.00001 0.00005 -0.00053 -0.00059 0.00043 0.00012 0.00013 0.00012 0.00013 0.00003 0.00003 -0.00013 -0.00013 -0.00017 -0.00017 0.00004 0.00000 0.00004 0.00010 0.00005 0.00010 0.00155 0.00154 0.00165 0.00006 0.00033 0.00012 -0.00004 -0.00030 -0.00016 -0.00165 -0.00158 -0.00172 -0.00078 -0.00077 -0.00073 -0.00072 -0.00068 -0.00066 0.00044 0.00041 0.00027 0.00024 0.00021 0.00018 -0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00014 0.00015 0.00014 -0.00003 -0.00003 -0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00019 -0.00001 0.00001 0.00010 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00010 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00018 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00027 0.00009 -0.00004 0.00002 0.00014 0.00003 -0.00001 -0.00012 0.00020 -0.00007 -0.00007 -0.00005 0.00011 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00005 0.00001 -0.00004 0.00001 -0.00005 0.00001 -0.00005 0.00027 0.00035 0.00026 0.00028 0.00036 0.00027 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00005 0.00000 0.00006 -0.00001 0.00005 -0.00001 0.00005 -0.00053 -0.00059 0.00043 0.00012 0.00013 0.00012 0.00013 0.00003 0.00003 -0.00013 -0.00013 -0.00017 -0.00017 0.00004 0.00000 0.00004 0.00010 0.00005 0.00010 0.00155 0.00154 0.00165 0.00006 0.00033 0.00012 -0.00004 -0.00030 -0.00016 -0.00165 -0.00158 -0.00172 -0.00078 -0.00077 -0.00073 -0.00072 -0.00068 -0.00066 0.00044 0.00041 0.00027 0.00024 0.00021 0.00018 -0.00007 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00014 0.00015 0.00014 -0.00003 -0.00003 -0.00004 2.52473 2.52965 3.03424 2.57347 2.05084 2.60102 2.05048 2.60542 1.95678 3.33696 1.91996 2.79216 2.08386 2.40136 2.79105 2.08411 2.40605 2.58500 2.44537 2.83122 2.83489 3.44188 2.06086 2.78723 2.77034 2.28089 2.52527 2.31169 2.49289 2.68349 2.68011 2.07107 2.07993 2.07641 2.06942 2.07671 2.07840 2.71401 2.71386 2.18784 2.18815 1.85046 2.24332 2.18659 2.28027 1.86250 2.14041 2.28751 1.84908 2.14659 1.92887 2.10263 2.24419 2.74005 1.93386 2.10819 2.23988 2.03536 2.14077 2.10703 2.03872 2.13633 2.10807 2.03245 2.12488 2.12581 1.76701 1.92484 1.99860 1.86714 1.79680 2.07193 2.61276 1.65447 1.66183 1.67291 1.99945 2.01034 2.22853 2.13977 1.98559 2.15672 2.13618 2.00603 2.14096 2.18001 2.03422 2.03424 1.85319 1.93176 1.93627 1.92364 1.92352 1.89557 1.84963 1.93681 1.90623 1.92778 1.93076 1.91194 2.04880 2.04480 2.12792 2.12376 2.03079 3.13670 3.13666 3.13467 3.16287 -0.00226 -3.02348 3.06118 0.03997 0.00118 3.09334 -3.06553 0.02663 -0.99918 -2.97158 0.92037 2.05035 0.07796 -2.31328 -0.00542 3.13778 3.13832 -0.00166 0.00250 3.01130 -3.13716 -0.12836 0.00033 -3.08712 -3.13982 0.05591 0.39445 -2.60277 -0.16631 2.90849 -0.22317 -0.24086 2.91066 -0.07186 3.06165 -2.87534 0.25631 0.25375 -2.89778 0.04855 -3.10603 -3.12694 -0.02758 0.02511 3.12448 1.64821 -2.61938 -0.42293 -2.72827 1.64763 -0.37253 2.70865 -1.67304 0.38433 -2.27191 1.99986 -0.24791 1.90079 -1.19202 0.19560 -2.89721 -2.61037 0.58000 -1.28245 1.85330 0.42983 -2.71760 -3.04914 0.08662 3.12640 0.03414 0.95085 -2.18446 -2.96383 0.17191 3.10840 -1.08153 1.02802 2.98346 -1.21209 0.89349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000002 0.001781 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.327338e-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 R39 R40 R41 1 1 1 2 2 2 3 3 6 7 8 10 10 10 11 11 11 12 15 15 15 16 17 17 17 19 19 20 20 23 24 25 25 25 29 29 29 35 35 36 37 6 8 15 3 4 6 5 8 7 22 9 12 13 34 12 14 33 35 16 33 34 17 18 19 20 21 24 22 23 29 25 26 27 28 30 31 32 36 37 38 39 1.336 1.3386 1.6056 1.3618 1.0853 1.3764 1.0851 1.3787 1.0355 1.7659 1.016 1.4775 1.1027 1.2708 1.477 1.1029 1.2732 1.3679 1.2941 1.4982 1.5002 1.8213 1.0906 1.475 1.466 1.207 1.3363 1.2233 1.3192 1.42 1.4183 1.096 1.1007 1.0988 1.0951 1.0989 1.0998 1.4362 1.4361 1.1578 1.1579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 6 6 8 3 3 4 2 2 5 1 1 2 6 1 1 3 12 12 13 12 12 14 10 10 11 1 1 1 16 16 33 15 16 16 16 18 18 19 17 17 21 17 17 22 7 20 19 24 24 24 26 26 27 23 23 23 30 30 31 11 10 12 12 36 1 1 1 2 2 2 3 3 3 6 6 6 7 8 8 8 10 10 10 11 11 11 12 12 12 15 15 15 15 15 15 16 17 17 17 17 17 17 19 19 19 20 20 20 22 23 24 25 25 25 25 25 25 29 29 29 29 29 29 33 34 35 35 35 8 15 15 4 6 6 5 8 8 2 7 7 22 3 9 9 13 34 34 14 33 33 11 35 35 16 33 34 33 34 34 17 18 19 20 19 20 20 21 24 24 22 23 23 20 29 25 26 27 28 27 28 28 30 31 32 31 32 32 15 15 36 37 37 106.0232 128.5389 125.2766 130.6501 106.7133 122.6364 131.0645 105.9447 122.9908 110.5161 120.4726 128.5815 156.9826 110.8025 120.7892 128.3368 116.6179 122.6565 120.7242 116.8103 122.4019 120.7839 116.4502 121.747 121.8003 101.258 110.2799 114.5138 106.978 102.941 118.7114 149.7006 94.8007 95.2047 95.8548 114.5645 115.1866 127.679 122.6019 113.7632 123.5718 122.3953 114.9355 122.6682 124.9048 116.5523 116.5546 106.1795 110.682 110.9398 110.2165 110.2094 108.6086 105.9762 110.9708 109.2194 110.4534 110.6241 109.5466 117.3873 117.1576 121.9208 121.6822 116.3557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 35 35 35 36 37 36 38 39 38 14 13 14 -1 -1 -2 179.7195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.7174 179.604 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 8 15 15 6 6 15 15 6 6 6 8 8 8 4 4 6 6 3 3 4 4 2 2 5 5 1 2 6 13 13 34 34 12 13 14 14 33 33 12 14 10 10 11 11 1 33 34 1 16 34 1 16 33 15 15 15 16 16 18 18 20 20 16 16 18 18 19 19 17 21 17 23 17 22 20 20 20 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 20 20 20 20 23 23 23 24 24 6 6 6 6 8 8 8 8 15 15 15 15 15 15 3 3 3 3 6 6 6 6 8 8 8 8 7 7 22 12 12 12 12 34 34 12 12 12 12 33 33 35 35 35 35 16 16 16 33 33 33 34 34 34 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 22 22 23 23 29 29 29 25 25 2 7 2 7 3 9 3 9 16 33 34 16 33 34 5 8 5 8 1 7 1 7 1 9 1 9 22 22 20 11 35 11 35 15 15 10 35 10 35 15 15 36 37 36 37 17 17 17 11 11 11 10 10 10 18 19 20 21 24 21 24 21 24 22 23 22 23 22 23 25 25 7 7 29 29 30 31 32 26 27 -0.1292 -173.2292 175.3922 2.2922 0.0669 177.2382 -175.6424 1.5289 -57.2644 -170.2789 52.7183 117.4607 4.4462 -132.5566 -0.3106 179.7817 179.8119 -0.0958 0.1432 172.5318 -179.7464 -7.3579 0.0197 -176.882 -179.8974 3.2009 22.6303 -149.0941 -9.5532 166.6373 -12.7939 -13.8077 166.761 -4.1193 175.4179 -164.7377 14.6932 14.5482 -166.0209 2.7794 -177.9625 -179.1631 -1.5859 1.4361 179.0132 94.347 -150.1673 -24.3266 -156.3217 94.3835 -21.3515 155.1964 -95.8413 22.0294 -130.0768 114.6738 -14.1058 108.952 -68.2538 11.2491 -165.9566 -149.5245 33.2698 -73.5044 106.1627 24.6124 -155.7205 -174.7149 4.9523 179.1337 1.959 54.4804 -125.1611 -169.8144 9.8517 178.0903 -61.9759 58.8929 170.9414 -69.4458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 445 A 420 A 420 723 445 89 88 2170.7635610367 39 39 39 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 -0.0335349192 0.000000 2.228995 0.000000 2.236906 1.361820 0.000000 3.254625 1.085257 2.226632 0.000000 3.263405 2.230090 1.085066 2.781594 0.000000 1.336029 1.376399 2.197072 2.164123 3.266051 0.000000 2.064056 2.178142 3.205678 2.611860 4.255790 1.035476 0.000000 1.338637 2.187921 1.378722 3.257137 2.169655 2.136410 3.115790 0.000000 2.053432 3.180016 2.161226 4.230688 2.602651 3.100232 4.029483 1.016001 0.000000 3.735515 5.756531 5.875516 6.620342 6.825924 4.509487 4.405306 4.734097 4.812606 0.000000 3.692840 5.899220 5.491264 6.945317 6.220627 4.935810 5.253086 4.120148 3.694202 2.511687 0.000000 4.269787 6.466697 6.314986 7.436765 7.160991 5.316445 5.389840 5.011536 4.798453 1.477541 1.476955 0.000000 4.651588 6.521579 6.755607 7.302129 7.719636 5.257498 5.017968 5.693405 5.826210 1.102731 3.488747 2.204348 0.000000 4.586341 6.732103 6.158412 7.801984 6.761143 5.880628 6.275708 4.782964 4.161486 3.487316 1.102861 2.206143 4.359826 0.000000 1.605644 3.796351 3.787037 4.767503 4.749092 2.652577 2.884837 2.617761 2.820372 2.367597 2.370815 2.755818 3.398151 3.401714 0.000000 2.250376 4.111458 4.306880 4.965038 5.290437 2.916912 2.864379 3.317931 3.611321 2.962483 3.014037 3.299713 3.896477 3.974449 1.294131 0.000000 3.695492 4.995126 5.551294 5.576099 6.561601 3.793032 3.265246 4.847588 5.299533 3.934599 4.555442 4.470548 4.548912 5.478819 3.010320 1.821308 0.000000 3.717807 4.666987 5.229244 5.169692 6.171456 3.669673 3.230924 4.702634 5.202486 4.818070 5.095412 5.270545 5.523505 5.955583 3.420728 2.199758 1.090557 0.000000 4.665523 6.263964 6.626721 6.939633 7.594832 5.055113 4.640770 5.725252 5.956714 4.006819 4.338116 4.153769 4.573969 5.094058 3.581148 2.445412 1.474956 2.168454 0.000000 3.696583 4.754743 5.558115 5.200841 6.629116 3.472460 2.662105 4.997468 5.615893 3.711208 5.048656 4.688179 4.081770 6.093137 3.200493 2.451743 1.465999 2.167769 2.639694 0.000000 5.457392 6.959375 7.239652 7.617960 8.132765 5.868332 5.523751 6.368744 6.521601 5.076384 4.978658 4.988093 5.682576 5.556705 4.467364 3.281483 2.355998 2.586269 1.206991 3.679979 0.000000 3.388077 3.910675 4.918574 4.189160 5.975611 2.748872 1.765853 4.631927 5.418032 4.282665 5.608573 5.384160 4.666121 6.679702 3.433799 2.934253 2.359487 2.621470 3.737514 1.223288 4.693449 0.000000 4.643805 5.860578 6.638995 6.308840 7.722222 4.533853 3.722959 5.977100 6.519605 3.507704 5.307335 4.581816 3.532412 6.336967 3.856302 3.285611 2.349484 3.276977 2.925637 1.319184 4.036171 2.231320 0.000000 4.952414 6.790950 7.100067 7.534267 8.092537 5.486646 5.082935 6.059576 6.206893 3.188451 3.867132 3.287429 3.579383 4.617899 3.577780 2.808633 2.355778 3.304276 1.336313 2.989035 2.241960 4.164213 2.761271 0.000000 6.151615 8.091436 8.281070 8.879557 9.226688 6.813463 6.473566 7.152064 7.149106 3.994973 4.292952 3.664360 4.264057 4.766381 4.678588 4.010394 3.665244 4.495629 2.343437 4.387188 2.651143 5.576266 4.016144 1.418252 0.000000 6.567299 8.568379 8.763456 9.366748 9.724751 7.249362 6.893200 7.596674 7.577875 3.799284 4.436476 3.492425 3.816277 4.888464 5.025232 4.582214 4.371328 5.312597 3.226280 4.808971 3.710187 5.977286 4.185273 2.019605 1.095963 0.000000 6.136280 8.156918 8.172000 9.018568 9.043478 6.957883 6.771817 6.975355 6.829529 4.225816 3.859561 3.530998 4.679196 4.122436 4.654677 4.057415 4.062759 4.745909 2.721380 4.991219 2.766393 6.116733 4.832546 2.079784 1.100651 1.801739 0.000000 6.936154 8.746491 9.015743 9.466466 9.966422 7.482392 7.059139 7.958501 8.005661 5.002661 5.335222 4.759223 5.209734 5.781781 5.553864 4.718850 3.996103 4.723466 2.597046 4.772203 2.553220 5.987313 4.374758 2.081503 1.098789 1.800133 1.786225 0.000000 5.123790 6.104741 6.989657 6.436971 8.065432 4.843870 3.984866 6.446356 7.062398 3.839208 6.032448 5.160493 3.554493 7.092550 4.527956 4.287544 3.649664 4.484289 4.327580 2.330567 5.454036 2.632637 1.420041 4.001305 5.163082 5.101810 6.009116 5.569279 0.000000 6.024011 7.146269 7.973077 7.509672 9.047874 5.863916 5.045881 7.341493 7.880952 4.089554 6.408620 5.336503 3.545012 7.411773 5.239675 5.023881 4.359167 5.286762 4.735608 3.213344 5.829236 3.696675 2.017861 4.165476 5.101117 4.843289 6.038288 5.455986 1.095089 0.000000 5.552612 6.151424 7.195009 6.299540 8.251669 5.012694 4.049233 6.848428 7.572628 4.846581 6.951906 6.181962 4.613342 8.031011 5.222476 4.903578 4.070066 4.717529 4.935281 2.661246 5.980955 2.602623 2.083560 4.834912 6.032126 6.057811 6.892596 6.322035 1.098947 1.802215 0.000000 4.515100 5.521751 6.338913 5.910338 7.394279 4.286494 3.550720 5.788154 6.396705 3.287538 5.557374 4.725097 3.018950 6.631886 4.014252 4.083698 3.922050 4.727795 4.697124 2.613456 5.882381 2.660591 2.062628 4.307008 5.505887 5.396048 6.225706 6.088672 1.099844 1.804816 1.796140 0.000000 2.547617 4.713641 4.279730 5.770893 5.029749 3.835103 4.274298 2.916420 2.565703 2.844309 1.273231 2.412026 3.939108 2.067549 1.498219 2.247613 4.012398 4.349103 4.145166 4.527613 4.789269 4.890549 5.082803 4.034180 4.769667 5.111751 4.412839 5.722709 5.837331 6.415825 6.621722 5.332526 0.000000 2.612923 4.529889 4.774274 5.365661 5.778176 3.254789 3.146172 3.752597 4.042075 1.270752 2.846778 2.413345 2.064628 3.938597 1.500154 2.189699 3.284856 4.025949 3.802808 2.924379 4.908400 3.243516 3.102452 3.384238 4.507910 4.564026 4.755745 5.418281 3.449245 4.027240 4.290269 2.800975 2.579645 0.000000 5.634520 7.831765 7.671031 8.793764 8.494729 6.662640 6.674141 6.352571 6.070479 2.486224 2.486348 1.367928 2.707744 2.714939 4.099082 4.481538 5.390681 6.259937 4.767548 5.645976 5.477544 6.476211 5.299932 3.674655 3.548432 3.069328 3.373489 4.610943 5.852217 5.786521 6.930086 5.536297 3.636971 3.637639 0.000000 6.495187 8.721878 8.389007 9.735482 9.113918 7.640047 7.756537 7.021161 6.560773 3.816440 2.905995 2.451820 4.139332 2.562215 4.999528 5.324473 6.292177 7.054775 5.479557 6.784197 5.936286 7.647542 6.534446 4.502702 4.032127 3.658992 3.504443 5.003868 7.210757 7.147501 8.277549 6.933607 4.158561 4.856567 1.436189 0.000000 6.513576 8.623238 8.633132 9.507307 9.520659 7.373948 7.219699 7.382844 7.226633 2.900027 3.814388 2.448914 2.544002 4.145246 4.992839 5.290578 5.865145 6.856769 5.223228 5.879797 6.011043 6.757336 5.218051 3.947340 3.719064 2.876577 3.890236 4.654743 5.559126 5.233376 6.657031 5.340149 4.851566 4.151998 1.436111 2.440561 0.000000 7.316969 9.532171 9.087737 10.571170 9.734627 8.518475 8.699418 7.709377 7.139398 4.930632 3.638654 3.512360 5.295175 2.981572 5.877781 6.159844 7.141215 7.822848 6.231163 7.769191 6.508737 8.645585 7.577883 5.355209 4.708024 4.422527 3.994417 5.569918 8.322631 8.261734 9.380369 8.068216 4.850187 5.907869 2.593923 1.157756 3.480589 0.000000 7.344608 9.366613 9.491651 10.186443 10.415077 8.080520 7.815058 8.297546 8.220787 3.629094 4.927222 3.508132 2.958648 5.301168 5.864685 6.100610 6.440476 7.488040 5.807607 6.287725 6.619123 7.173091 5.416442 4.481178 4.202362 3.196106 4.583318 4.977315 5.571222 5.031323 6.642345 5.447501 5.899303 4.837644 2.593881 3.480999 1.157919 4.415138 0.000000 C14H14BN6O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,34,33;25,29,17,19,20,21,22,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2C3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s15;;s17;s17;s17;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s11s15;s10s15;s12;s35;s35;s36;s37;/rC:2.559,-1.3092,-.0583;4.7747,-1.1369,-.229;4.4941,-2.4061,.1771;5.7252,-.6515,-.426;5.1467,-3.2441,.3992;3.5679,-.4895,-.3665;3.3909,.5129,-.5565;3.1206,-2.4783,.2726;2.551,-3.258,.5886;-.8187,-.4642,-1.4116;-.9913,-2.2344,.3619;-1.6811,-1.3106,-.5613;-1.3097,.0543,-2.2519;-1.5992,-3.041,.8048;.9904,-.9768,.0271;.9819,-.0202,.8986;.9958,1.761,1.2787;1.8095,1.6937,2.0016;-.3534,1.7813,1.8742;1.3891,2.1974,-.0645;-.5397,1.9268,3.0578;2.5246,2.0505,-.4951;.4251,2.7529,-.7733;-1.3344,1.5655,.9928;-2.6565,1.5535,1.5059;-3.3218,1.5308,.6352;-2.8217,.6649,2.134;-2.8517,2.4507,2.1094;.6999,2.9843,-2.1471;-.2156,3.4113,-2.5699;1.5404,3.682,-2.268;.9423,2.0283,-2.6339;.248,-2.128,.6339;.4256,-.3204,-1.1979;-3.0457,-1.25,-.6343;-3.8876,-2.0582,.2028;-3.714,-.3361,-1.5178;-4.561,-2.7072,.8853;-4.2454,.4198,-2.2157; 0.2986696 0.1745237 0.1435923 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= 441 441 441 441 441 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1194.84611720528 -1194.84611721 1 0.7795 1.183717922250e+03 -7.125082878282e+03 2.575788812710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572457056 LenY= 1572258586 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. 0.7795 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11770 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.87D-14 1.00D-09 XBig12= 3.59D+02 8.18D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.87D-14 1.00D-09 XBig12= 5.16D+01 9.15D-01. 117 vectors produced by pass 2 Test12= 5.87D-14 1.00D-09 XBig12= 4.46D+00 3.94D-01. 117 vectors produced by pass 3 Test12= 5.87D-14 1.00D-09 XBig12= 1.19D-01 3.99D-02. 117 vectors produced by pass 4 Test12= 5.87D-14 1.00D-09 XBig12= 2.32D-03 6.38D-03. 117 vectors produced by pass 5 Test12= 5.87D-14 1.00D-09 XBig12= 3.00D-05 4.49D-04. 117 vectors produced by pass 6 Test12= 5.87D-14 1.00D-09 XBig12= 2.89D-07 4.36D-05. 96 vectors produced by pass 7 Test12= 5.87D-14 1.00D-09 XBig12= 2.62D-09 4.31D-06. 30 vectors produced by pass 8 Test12= 5.87D-14 1.00D-09 XBig12= 2.37D-11 3.01D-07. 3 vectors produced by pass 9 Test12= 5.87D-14 1.00D-09 XBig12= 1.98D-13 2.84D-08. 3 vectors produced by pass 10 Test12= 5.87D-14 1.00D-09 XBig12= 2.22D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 951 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.440 14.665 205.605 13.436 -12.001 163.573 317.659 10.953 221.903 12.278 -25.138 200.407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C H H N H N H C C C H H B H C H C C O O O O C H H H C H H H N N C C C N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 13 13 13 14 14 -0.01478 -0.00047 0.00071 -0.00007 -0.00002 0.00538 -0.00023 0.00615 -0.00019 0.01413 0.01870 -0.02114 -0.00089 -0.00118 0.05728 0.00004 0.17060 -0.01033 -0.04246 -0.03844 0.03459 0.02576 0.01001 -0.00261 -0.00016 0.00007 0.00073 0.00050 -0.00088 0.00000 0.00076 0.00101 -0.01909 -0.02331 0.02301 -0.01313 -0.01336 0.00939 0.00965 -16.61281 -0.53014 0.79360 -0.30403 -0.08750 1.73943 -1.02612 1.98850 -0.83619 15.88868 21.02261 -23.76926 -3.98241 -5.27004 82.15513 0.19037 191.79036 -46.19499 -47.73876 -43.20906 -20.96682 -15.61597 -6.06904 1.57952 -0.17489 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-0.000001089 0.000001044 -0.000000134 -0.000001160 -0.000001836 0.000000844 -0.000000475 -0.000000073 0.000000172 -0.000001419 0.000000361 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,34,33;25,29,17,19,20,21,22,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2C3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s15;;s17;s17;s17;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s11s15;s10s15;s12;s35;s35;s36;s37;/rC:2.5613,-1.3014,-.0616;4.7759,-1.1247,-.2416;4.4998,-2.3938,.1679;5.7245,-.6376,-.4433;5.155,-3.23,.3888;3.5672,-.4801,-.3754;3.3872,.5216,-.5664;3.1268,-2.4688,.269;2.5601,-3.2491,.5887;-.8237,-.4661,-1.4028;-.9853,-2.2335,.3745;-1.6808,-1.3129,-.5475;-1.3191,.0498,-2.242;-1.5896,-3.0406,.8213;.9924,-.9723,.0295;.9853,-.0141,.8993;.9969,1.7677,1.2761;1.8136,1.7035,1.9959;-.35,1.7862,1.8771;1.3838,2.2026,-.0693;-.5318,1.9334,3.0612;2.5179,2.0573,-.5043;.4158,2.7548,-.7752;-1.334,1.5667,1;-2.654,1.5528,1.5185;-3.3228,1.5271,.6506;-2.8147,.6649,2.1488;-2.8487,2.4506,2.1212;.6846,2.9843,-2.1506;-.2336,3.4085,-2.5704;1.523,3.6835,-2.2761;.927,2.028,-2.6366;.2549,-2.124,.6413;.4212,-.3193,-1.1944;-3.0458,-1.2554,-.6151;-3.8826,-2.0639,.2268;-3.7196,-.3445,-1.4975;-4.5517,-2.7131,.9132;-4.2555,.409,-2.1946; Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C14H14BN6O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,34,33;25,29,17,19,20,21,22,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2C3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s15;;s17;s17;s17;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s11s15;s10s15;s12;s35;s35;s36;s37;/rC:2.5613,-1.3014,-.0616;4.7759,-1.1247,-.2416;4.4998,-2.3938,.1679;5.7245,-.6376,-.4433;5.155,-3.23,.3888;3.5672,-.4801,-.3754;3.3872,.5216,-.5664;3.1268,-2.4688,.269;2.5601,-3.2491,.5887;-.8237,-.4661,-1.4028;-.9853,-2.2335,.3745;-1.6808,-1.3129,-.5475;-1.3191,.0498,-2.242;-1.5896,-3.0406,.8213;.9924,-.9723,.0295;.9853,-.0141,.8993;.9969,1.7677,1.2761;1.8136,1.7035,1.9959;-.35,1.7862,1.8771;1.3838,2.2026,-.0693;-.5318,1.9334,3.0612;2.5179,2.0573,-.5043;.4158,2.7548,-.7752;-1.334,1.5667,1;-2.654,1.5528,1.5185;-3.3228,1.5271,.6506;-2.8147,.6649,2.1488;-2.8487,2.4506,2.1212;.6846,2.9843,-2.1506;-.2336,3.4085,-2.5704;1.523,3.6835,-2.2761;.927,2.028,-2.6366;.2549,-2.124,.6413;.4212,-.3193,-1.1944;-3.0458,-1.2554,-.6151;-3.8826,-2.0639,.2268;-3.7196,-.3445,-1.4975;-4.5517,-2.7131,.9132;-4.2555,.409,-2.1946; chk=12_TS_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 38 39 12 12 12 1 1 14 1 14 1 12 12 12 1 1 11 1 12 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 14 14 12 12 12 14 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 0 0 0 1 1 2 1 2 1 0 0 0 1 1 3 1 0 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 2 2 0 0 0 2 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 4.5500000 4.5500000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "12_TS_2COOMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1110 A 971 A 971 1513 1110 89 88 2170.7635610367 39 39 39 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 -0.0335349192 0.000000 2.228995 0.000000 2.236906 1.361820 0.000000 3.254625 1.085257 2.226632 0.000000 3.263405 2.230090 1.085066 2.781594 0.000000 1.336029 1.376399 2.197072 2.164123 3.266051 0.000000 2.064056 2.178142 3.205678 2.611860 4.255790 1.035476 0.000000 1.338637 2.187921 1.378722 3.257137 2.169655 2.136410 3.115790 0.000000 2.053432 3.180016 2.161226 4.230688 2.602651 3.100232 4.029483 1.016001 0.000000 3.735515 5.756531 5.875516 6.620342 6.825924 4.509487 4.405306 4.734097 4.812606 0.000000 3.692840 5.899220 5.491264 6.945317 6.220627 4.935810 5.253086 4.120148 3.694202 2.511687 0.000000 4.269787 6.466697 6.314986 7.436765 7.160991 5.316445 5.389840 5.011536 4.798453 1.477541 1.476955 0.000000 4.651588 6.521579 6.755607 7.302129 7.719636 5.257498 5.017968 5.693405 5.826210 1.102731 3.488747 2.204348 0.000000 4.586341 6.732103 6.158412 7.801984 6.761143 5.880628 6.275708 4.782964 4.161486 3.487316 1.102861 2.206143 4.359826 0.000000 1.605644 3.796351 3.787037 4.767503 4.749092 2.652577 2.884837 2.617761 2.820372 2.367597 2.370815 2.755818 3.398151 3.401714 0.000000 2.250376 4.111458 4.306880 4.965038 5.290437 2.916912 2.864379 3.317931 3.611321 2.962483 3.014037 3.299713 3.896477 3.974449 1.294131 0.000000 3.695492 4.995126 5.551294 5.576099 6.561601 3.793032 3.265246 4.847588 5.299533 3.934599 4.555442 4.470548 4.548912 5.478819 3.010320 1.821308 0.000000 3.717807 4.666987 5.229244 5.169692 6.171456 3.669673 3.230924 4.702634 5.202486 4.818070 5.095412 5.270545 5.523505 5.955583 3.420728 2.199758 1.090557 0.000000 4.665523 6.263964 6.626721 6.939633 7.594832 5.055113 4.640770 5.725252 5.956714 4.006819 4.338116 4.153769 4.573969 5.094058 3.581148 2.445412 1.474956 2.168454 0.000000 3.696583 4.754743 5.558115 5.200841 6.629116 3.472460 2.662105 4.997468 5.615893 3.711208 5.048656 4.688179 4.081770 6.093137 3.200493 2.451743 1.465999 2.167769 2.639694 0.000000 5.457392 6.959375 7.239652 7.617960 8.132765 5.868332 5.523751 6.368744 6.521601 5.076384 4.978658 4.988093 5.682576 5.556705 4.467364 3.281483 2.355998 2.586269 1.206991 3.679979 0.000000 3.388077 3.910675 4.918574 4.189160 5.975611 2.748872 1.765853 4.631927 5.418032 4.282665 5.608573 5.384160 4.666121 6.679702 3.433799 2.934253 2.359487 2.621470 3.737514 1.223288 4.693449 0.000000 4.643805 5.860578 6.638995 6.308840 7.722222 4.533853 3.722959 5.977100 6.519605 3.507704 5.307335 4.581816 3.532412 6.336967 3.856302 3.285611 2.349484 3.276977 2.925637 1.319184 4.036171 2.231320 0.000000 4.952414 6.790950 7.100067 7.534267 8.092537 5.486646 5.082935 6.059576 6.206893 3.188451 3.867132 3.287429 3.579383 4.617899 3.577780 2.808633 2.355778 3.304276 1.336313 2.989035 2.241960 4.164213 2.761271 0.000000 6.151615 8.091436 8.281070 8.879557 9.226688 6.813463 6.473566 7.152064 7.149106 3.994973 4.292952 3.664360 4.264057 4.766381 4.678588 4.010394 3.665244 4.495629 2.343437 4.387188 2.651143 5.576266 4.016144 1.418252 0.000000 6.567299 8.568379 8.763456 9.366748 9.724751 7.249362 6.893200 7.596674 7.577875 3.799284 4.436476 3.492425 3.816277 4.888464 5.025232 4.582214 4.371328 5.312597 3.226280 4.808971 3.710187 5.977286 4.185273 2.019605 1.095963 0.000000 6.136280 8.156918 8.172000 9.018568 9.043478 6.957883 6.771817 6.975355 6.829529 4.225816 3.859561 3.530998 4.679196 4.122436 4.654677 4.057415 4.062759 4.745909 2.721380 4.991219 2.766393 6.116733 4.832546 2.079784 1.100651 1.801739 0.000000 6.936154 8.746491 9.015743 9.466466 9.966422 7.482392 7.059139 7.958501 8.005661 5.002661 5.335222 4.759223 5.209734 5.781781 5.553864 4.718850 3.996103 4.723466 2.597046 4.772203 2.553220 5.987313 4.374758 2.081503 1.098789 1.800133 1.786225 0.000000 5.123790 6.104741 6.989657 6.436971 8.065432 4.843870 3.984866 6.446356 7.062398 3.839208 6.032448 5.160493 3.554493 7.092550 4.527956 4.287544 3.649664 4.484289 4.327580 2.330567 5.454036 2.632637 1.420041 4.001305 5.163082 5.101810 6.009116 5.569279 0.000000 6.024011 7.146269 7.973077 7.509672 9.047874 5.863916 5.045881 7.341493 7.880952 4.089554 6.408620 5.336503 3.545012 7.411773 5.239675 5.023881 4.359167 5.286762 4.735608 3.213344 5.829236 3.696675 2.017861 4.165476 5.101117 4.843289 6.038288 5.455986 1.095089 0.000000 5.552612 6.151424 7.195009 6.299540 8.251669 5.012694 4.049233 6.848428 7.572628 4.846581 6.951906 6.181962 4.613342 8.031011 5.222476 4.903578 4.070066 4.717529 4.935281 2.661246 5.980955 2.602623 2.083560 4.834912 6.032126 6.057811 6.892596 6.322035 1.098947 1.802215 0.000000 4.515100 5.521751 6.338913 5.910338 7.394279 4.286494 3.550720 5.788154 6.396705 3.287538 5.557374 4.725097 3.018950 6.631886 4.014252 4.083698 3.922050 4.727795 4.697124 2.613456 5.882381 2.660591 2.062628 4.307008 5.505887 5.396048 6.225706 6.088672 1.099844 1.804816 1.796140 0.000000 2.547617 4.713641 4.279730 5.770893 5.029749 3.835103 4.274298 2.916420 2.565703 2.844309 1.273231 2.412026 3.939108 2.067549 1.498219 2.247613 4.012398 4.349103 4.145166 4.527613 4.789269 4.890549 5.082803 4.034180 4.769667 5.111751 4.412839 5.722709 5.837331 6.415825 6.621722 5.332526 0.000000 2.612923 4.529889 4.774274 5.365661 5.778176 3.254789 3.146172 3.752597 4.042075 1.270752 2.846778 2.413345 2.064628 3.938597 1.500154 2.189699 3.284856 4.025949 3.802808 2.924379 4.908400 3.243516 3.102452 3.384238 4.507910 4.564026 4.755745 5.418281 3.449245 4.027240 4.290269 2.800975 2.579645 0.000000 5.634520 7.831765 7.671031 8.793764 8.494729 6.662640 6.674141 6.352571 6.070479 2.486224 2.486348 1.367928 2.707744 2.714939 4.099082 4.481538 5.390681 6.259937 4.767548 5.645976 5.477544 6.476211 5.299932 3.674655 3.548432 3.069328 3.373489 4.610943 5.852217 5.786521 6.930086 5.536297 3.636971 3.637639 0.000000 6.495187 8.721878 8.389007 9.735482 9.113918 7.640047 7.756537 7.021161 6.560773 3.816440 2.905995 2.451820 4.139332 2.562215 4.999528 5.324473 6.292177 7.054775 5.479557 6.784197 5.936286 7.647542 6.534446 4.502702 4.032127 3.658992 3.504443 5.003868 7.210757 7.147501 8.277549 6.933607 4.158561 4.856567 1.436189 0.000000 6.513576 8.623238 8.633132 9.507307 9.520659 7.373948 7.219699 7.382844 7.226633 2.900027 3.814388 2.448914 2.544002 4.145246 4.992839 5.290578 5.865145 6.856769 5.223228 5.879797 6.011043 6.757336 5.218051 3.947340 3.719064 2.876577 3.890236 4.654743 5.559126 5.233376 6.657031 5.340149 4.851566 4.151998 1.436111 2.440561 0.000000 7.316969 9.532171 9.087737 10.571170 9.734627 8.518475 8.699418 7.709377 7.139398 4.930632 3.638654 3.512360 5.295175 2.981572 5.877781 6.159844 7.141215 7.822848 6.231163 7.769191 6.508737 8.645585 7.577883 5.355209 4.708024 4.422527 3.994417 5.569918 8.322631 8.261734 9.380369 8.068216 4.850187 5.907869 2.593923 1.157756 3.480589 0.000000 7.344608 9.366613 9.491651 10.186443 10.415077 8.080520 7.815058 8.297546 8.220787 3.629094 4.927222 3.508132 2.958648 5.301168 5.864685 6.100610 6.440476 7.488040 5.807607 6.287725 6.619123 7.173091 5.416442 4.481178 4.202362 3.196106 4.583318 4.977315 5.571222 5.031323 6.642345 5.447501 5.899303 4.837644 2.593881 3.480999 1.157919 4.415138 0.000000 C14H14BN6O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.9986 AuxInfo=1/0/N:2,3,36,37,10,11,35,12,1,15,38,39,6,8,34,33;25,29,17,19,20,21,22,24,23/E:(1,2)(3,4)(5,6)(11,12)(13,14)(15,16);(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.4,11.1,12.1,15.2,16.2;3.3,4.3,5.3,6.1,7.1/rA:39nC3C3C3HHNHNHC3C3C3HHB4HC3HC3C3O1O1OOCHHHCHHHN2N2C3C2C2N1N1/rB:;s2;s2;s3;s1s2;s6;s1s3;s8;;;s10s11;s10;s11;s1;s15;;s17;s17;s17;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s11s15;s10s15;s12;s35;s35;s36;s37;/rC:2.559,-1.3092,-.0583;4.7747,-1.1369,-.229;4.4941,-2.4061,.1771;5.7252,-.6515,-.426;5.1467,-3.2441,.3992;3.5679,-.4895,-.3665;3.3909,.5129,-.5565;3.1206,-2.4783,.2726;2.551,-3.258,.5886;-.8187,-.4642,-1.4116;-.9913,-2.2344,.3619;-1.6811,-1.3106,-.5613;-1.3097,.0543,-2.2519;-1.5992,-3.041,.8048;.9904,-.9768,.0271;.9819,-.0202,.8986;.9958,1.761,1.2787;1.8095,1.6937,2.0016;-.3534,1.7813,1.8742;1.3891,2.1974,-.0645;-.5397,1.9268,3.0578;2.5246,2.0505,-.4951;.4251,2.7529,-.7733;-1.3344,1.5655,.9928;-2.6565,1.5535,1.5059;-3.3218,1.5308,.6352;-2.8217,.6649,2.134;-2.8517,2.4507,2.1094;.6999,2.9843,-2.1471;-.2156,3.4113,-2.5699;1.5404,3.682,-2.268;.9423,2.0283,-2.6339;.248,-2.128,.6339;.4256,-.3204,-1.1979;-3.0457,-1.25,-.6343;-3.8876,-2.0582,.2028;-3.714,-.3361,-1.5178;-4.561,-2.7072,.8853;-4.2454,.4198,-2.2157; 0.2986696 0.1745237 0.1435923 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= 1094 1094 1094 1094 1094 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1195.55054802151 -1195.85581796888 -0.305269947375 -1196.17116402002 -0.315346051138 -1196.17152000736 -0.000355987343 -1196.17158701102 -0.000067003657 -1196.17161394107 -0.000026930048 -1196.17161559316 -0.000001652095 -1196.17161601186 -0.000000418695 -1196.17161612420 -0.000000112341 -1196.17161618940 -0.000000065205 -1196.17161625138 -0.000000061981 -1196.17161628955 -0.000000038167 -1196.17161631657 -0.000000027018 -1196.17161632984 -0.000000013271 -1196.17161633646 -0.000000006619 -1196.17161633913 -0.000000002672 -1196.17161633946 -0.000000000334 -1196.17161633949 -0.000000000022 -1196.17161634 18 0.7781 1.190477325814e+03 -7.134051952519e+03 2.576672984248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570376218 LenY= 1569143008 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. 0.7781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 C C C H H N H N H C C C H H B H C H C C O O O O C H H H C H H H N N C C C N N 13 13 13 1 1 14 1 14 1 13 13 13 1 1 11 1 13 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 14 14 13 13 13 14 14 -0.00997 -0.00065 0.00027 -0.00008 -0.00001 0.00272 -0.00024 0.00377 -0.00019 0.00580 0.00734 -0.01057 -0.00089 -0.00113 0.03745 0.00113 0.07859 -0.01023 -0.03010 -0.02923 0.01176 0.00782 0.00401 -0.00383 -0.00013 0.00006 0.00079 0.00059 -0.00068 -0.00000 0.00083 0.00113 -0.00539 -0.01026 0.00873 -0.00801 -0.00815 0.00234 0.00242 -11.20324 -0.72553 0.30266 -0.34977 -0.05470 0.87927 -1.05229 1.21889 -0.82903 6.51908 8.25570 -11.88607 -3.95797 -5.06753 53.72334 5.03051 88.34866 -45.72469 -33.84105 -32.86223 -7.12669 -4.74244 -2.42953 2.31990 -0.14276 0.28833 3.54100 2.61715 -0.76688 -0.01646 3.69061 5.06230 -1.74031 -3.31551 9.81490 -9.00768 -9.16657 0.75540 0.78277 -3.99759 -0.25889 0.10800 -0.12481 -0.01952 0.31374 -0.37548 0.43493 -0.29582 2.32617 2.94584 -4.24125 -1.41230 -1.80822 19.16982 1.79501 31.52500 -16.31570 -12.07533 -11.72606 -2.54298 -1.69222 -0.86692 0.82780 -0.05094 0.10288 1.26352 0.93386 -0.27364 -0.00587 1.31690 1.80636 -0.62099 -1.18306 3.50220 -3.21417 -3.27086 0.26955 0.27931 -3.73700 -0.24201 0.10096 -0.11667 -0.01825 0.29329 -0.35101 0.40658 -0.27654 2.17453 2.75381 -3.96477 -1.32024 -1.69035 17.92018 1.67800 29.46994 -15.25211 -11.28816 -10.96166 -2.37721 -1.58191 -0.81041 0.77383 -0.04762 0.09618 1.18115 0.87299 -0.25580 -0.00549 1.23105 1.68860 -0.58050 -1.10593 3.27390 -3.00464 -3.05764 0.25197 0.26110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 0.006591 -0.001260 -0.001287 0.001173 0.000101 -0.012022 0.001418 -0.011991 -0.001300 -0.030498 -0.039997 0.036007 -0.002550 -0.002644 -0.055345 -0.038210 -0.409776 0.007450 0.019093 -0.006102 -0.178115 -0.103300 -0.054831 -0.010916 0.002302 0.001883 0.002176 0.002968 -0.002931 -0.001091 -0.001298 -0.001638 0.064942 0.049908 -0.067426 0.006532 0.004402 -0.036070 -0.035757 0.005078 -0.000960 -0.001755 -0.000418 0.000542 -0.005032 0.001476 -0.013199 0.002157 0.023471 0.007667 -0.017089 -0.000695 0.004331 0.034772 0.054254 0.742072 -0.007355 -0.032108 0.001535 0.345257 0.250952 0.082732 0.042710 -0.000029 -0.000654 -0.001221 -0.001580 -0.001401 -0.000815 -0.000592 -0.001752 -0.030297 -0.020831 0.033005 -0.004135 -0.001199 0.021826 0.012780 -0.011669 0.002220 0.003043 -0.000755 -0.000643 0.017054 -0.002894 0.025190 -0.000858 0.007028 0.032330 -0.018918 0.003245 -0.001686 0.020573 -0.016044 -0.332296 -0.000094 0.013015 0.004568 -0.167142 -0.147652 -0.027902 -0.031794 -0.002272 -0.001229 -0.000955 -0.001388 0.004332 0.001906 0.001890 0.003390 -0.034645 -0.029078 0.034421 -0.002397 -0.003203 0.014244 0.022977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 0.001229 -0.001366 -0.000279 -0.000409 -0.001064 -0.004138 -0.004914 -0.000034 -0.000016 -0.016610 -0.021472 -0.000099 -0.001177 0.003990 -0.006460 0.000367 -0.012511 -0.005339 0.009393 0.005342 0.130840 0.135396 0.050333 -0.015742 -0.000443 0.000027 0.001545 -0.000991 0.000211 -0.000541 0.000395 -0.000289 0.035989 0.026056 0.005092 0.006864 -0.004689 -0.006202 0.003874 0.005039 -0.001154 0.002380 -0.000587 0.000117 -0.004166 -0.003141 0.010463 -0.000544 -0.012386 -0.030682 0.000173 0.002851 -0.003026 -0.005751 -0.000191 -0.001775 0.050827 -0.010477 -0.006911 -0.029039 0.018915 0.025634 -0.001505 0.000717 0.000744 -0.000562 -0.000254 0.001392 0.001339 -0.000777 0.000420 0.028084 0.027168 0.004849 -0.005447 0.005909 0.002520 -0.003765 -0.004635 0.002737 0.002062 0.000190 0.000064 0.017977 -0.000117 0.006834 -0.000711 0.045125 0.063409 -0.049124 -0.000346 -0.000816 0.086919 0.039459 0.296884 0.004906 0.001411 -0.008312 -0.110429 0.067363 0.065116 0.012261 0.000524 0.000573 0.000166 0.000379 0.000402 -0.001526 -0.002678 -0.000233 -0.103572 -0.074408 0.099116 -0.015498 -0.016941 0.058874 0.062002 -0.2425 0.2418 0.9395 0.0407 0.9701 -0.2392 0.9693 0.0197 0.2451 -0.0142 0.0063 0.0079 -1.9 0.842 1.059 -0.678 0.3 0.378 -0.634 0.281 0.353 1 C 13 0.4591 0.8213 -0.3387 0.8392 -0.2758 0.4687 -0.2915 0.4994 0.8158 -0.0029 -0.0015 0.0043 -0.383 -0.195 0.578 -0.137 -0.07 0.206 -0.128 -0.065 0.193 2 C 13 0.597 0.6715 -0.4389 0.7223 -0.688 -0.0701 0.349 0.2752 0.8958 -0.0034 -0.0013 0.0046 -0.45 -0.168 0.618 -0.16 -0.06 0.22 -0.15 -0.056 0.206 3 C 13 0.2346 -0.1677 0.9575 0.2682 0.9579 0.1021 0.9344 -0.2329 -0.2697 -9.0E-4 -5.0E-4 0.0014 -0.497 -0.273 0.771 -0.177 -0.098 0.275 -0.166 -0.091 0.257 4 H 1 0.6574 0.5278 -0.5379 0.4106 0.3476 0.8429 -0.6319 0.775 -0.0118 -8.0E-4 -6.0E-4 0.0014 -0.453 -0.298 0.751 -0.162 -0.106 0.268 -0.151 -0.1 0.251 5 H 1 0.4505 0.8064 -0.3831 0.8816 -0.3344 0.333 -0.1404 0.4878 0.8616 -0.0159 -0.012 0.0279 -0.613 -0.464 1.076 -0.219 -0.166 0.384 -0.204 -0.155 0.359 6 N 14 0.5939 0.4189 0.6869 -0.3556 -0.6292 0.6911 0.7217 -0.6547 -0.2247 -0.0057 -0.0012 0.0069 -3.031 -0.625 3.657 -1.082 -0.223 1.305 -1.011 -0.209 1.22 7 H 1 0.7066 0.6476 -0.2852 -0.6641 0.7461 0.0488 0.2444 0.1549 0.9572 -0.0162 -0.0127 0.029 -0.627 -0.491 1.117 -0.224 -0.175 0.399 -0.209 -0.164 0.373 8 N 14 0.7929 0.1133 0.5987 -0.6086 0.1944 0.7693 0.0293 0.9744 -0.2231 -0.0017 -6.0E-4 0.0023 -0.914 -0.324 1.238 -0.326 -0.116 0.442 -0.305 -0.108 0.413 9 H 1 0.9507 0.3064 -0.0485 0.2278 -0.5833 0.7796 -0.2105 0.7522 0.6243 -0.0352 -0.0304 0.0656 -4.726 -4.073 8.799 -1.686 -1.453 3.14 -1.576 -1.359 2.935 10 C 13 0.8917 -0.1383 0.431 0.3657 0.7813 -0.5058 -0.2668 0.6086 0.7473 -0.0515 -0.0434 0.0949 -6.91 -5.828 12.739 -2.466 -2.08 4.545 -2.305 -1.944 4.249 11 C 13 -5.0E-4 0.7005 0.7137 0.0392 0.7131 -0.6999 0.9992 -0.0276 0.0278 -0.0671 0.0311 0.036 -9.009 4.176 4.833 -3.215 1.49 1.724 -3.005 1.393 1.612 12 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1.54791 1.55277 1.55998 1.56615 1.57176 1.57493 1.57976 1.58666 1.59403 1.60470 1.60871 1.61430 1.62178 1.62485 1.62993 1.63149 1.63507 1.65352 1.66053 1.66531 1.68061 1.68627 1.69385 1.69895 1.70444 1.70845 1.71465 1.72143 1.73038 1.73672 1.74479 1.75228 1.75619 1.76257 1.77566 1.77973 1.78581 1.78944 1.79493 1.80532 1.81100 1.82102 1.82500 1.83355 1.85168 1.86504 1.87344 1.88073 1.88342 1.88993 1.90464 1.90706 1.91360 1.92050 1.93054 1.94074 1.94614 1.95102 1.95173 1.95933 1.97530 1.98029 1.99497 2.00723 2.01778 2.02265 2.03389 2.03993 2.04570 2.05141 2.05814 2.06182 2.07009 2.07173 2.08916 2.10250 2.11502 2.12805 2.14015 2.14241 2.15845 2.16831 2.17104 2.18142 2.20426 2.21560 2.22290 2.23878 2.25510 2.26141 2.27478 2.28071 2.28697 2.29428 2.30244 2.31576 2.32130 2.32499 2.33101 2.34558 2.35752 2.36574 2.36728 2.37028 2.38132 2.39637 2.40080 2.40957 2.41993 2.43572 2.44477 2.45377 2.45907 2.46736 2.47864 2.48837 2.49360 2.49970 2.50493 2.51377 2.52009 2.52806 2.54920 2.55534 2.56869 2.57126 2.58392 2.58967 2.60233 2.61027 2.62829 2.63221 2.64337 2.65019 2.65783 2.66006 2.66389 2.67100 2.68091 2.68602 2.69955 2.71032 2.72179 2.72904 2.73371 2.73605 2.74825 2.75347 2.76607 2.77374 2.77901 2.78190 2.79226 2.79797 2.80046 2.80593 2.81332 2.82625 2.82911 2.84375 2.85650 2.86426 2.87081 2.87871 2.88252 2.89170 2.89860 2.90284 2.91470 2.91702 2.91865 2.93805 2.94175 2.94675 2.95214 2.96066 2.97109 2.97242 2.97856 2.98528 2.99078 3.00104 3.00748 3.00915 3.01692 3.02475 3.03134 3.03387 3.04141 3.04203 3.04672 3.05034 3.05478 3.06011 3.06552 3.07094 3.07414 3.08284 3.08765 3.09085 3.09697 3.10104 3.11174 3.11595 3.11991 3.12588 3.13201 3.13732 3.14694 3.15565 3.16213 3.16666 3.17294 3.17653 3.18260 3.18919 3.19041 3.19577 3.19906 3.20007 3.20828 3.21101 3.21338 3.23359 3.23872 3.24389 3.25431 3.26110 3.26419 3.27688 3.28020 3.28658 3.29322 3.30062 3.30391 3.30825 3.31693 3.32407 3.32579 3.33847 3.34154 3.34323 3.35392 3.36058 3.36651 3.36996 3.37318 3.38190 3.39480 3.39843 3.40668 3.41158 3.41575 3.41966 3.43151 3.44244 3.44732 3.45148 3.45310 3.45504 3.46417 3.46988 3.47370 3.47624 3.48071 3.48986 3.49113 3.49540 3.49693 3.51217 3.51557 3.52374 3.52777 3.53552 3.54216 3.54640 3.55787 3.56516 3.57421 3.59131 3.59274 3.59457 3.60556 3.60803 3.61673 3.61946 3.62935 3.63613 3.64579 3.64707 3.66129 3.66820 3.67116 3.68071 3.69236 3.69659 3.70217 3.71215 3.72174 3.72795 3.74120 3.74267 3.75190 3.75230 3.76514 3.76608 3.78033 3.79179 3.79687 3.80929 3.81302 3.82593 3.83202 3.84291 3.84732 3.85913 3.86630 3.86867 3.87906 3.88577 3.88994 3.89634 3.90402 3.91450 3.91943 3.92791 3.94151 3.95185 3.95345 3.95687 3.96505 3.97261 3.97827 3.98193 3.98956 3.99323 3.99841 4.00841 4.01362 4.02451 4.02946 4.04258 4.04778 4.05444 4.05840 4.06270 4.07277 4.07668 4.09190 4.09603 4.10576 4.12211 4.12697 4.13030 4.13311 4.13528 4.15271 4.16180 4.16761 4.19076 4.19464 4.20677 4.20806 4.22592 4.23273 4.23472 4.24158 4.24713 4.26199 4.27821 4.28354 4.29005 4.29708 4.30297 4.30416 4.31661 4.32138 4.32603 4.33291 4.34477 4.34865 4.36152 4.37209 4.37818 4.38099 4.38588 4.39928 4.40302 4.41894 4.43340 4.43540 4.44316 4.45547 4.46629 4.48591 4.49839 4.50193 4.51601 4.53891 4.54967 4.56343 4.58816 4.59868 4.60233 4.60982 4.61442 4.62375 4.62592 4.63158 4.63835 4.64559 4.65277 4.66080 4.67122 4.67330 4.68313 4.69568 4.72721 4.72889 4.73748 4.74574 4.75596 4.76702 4.78309 4.78831 4.80125 4.80759 4.82271 4.83594 4.84487 4.84992 4.85954 4.87566 4.87819 4.89086 4.90110 4.90354 4.91699 4.93842 4.94859 4.96356 4.96836 4.98258 4.98497 4.99034 4.99634 5.01950 5.03248 5.03436 5.03728 5.03959 5.04961 5.05513 5.06394 5.07322 5.07846 5.09540 5.09762 5.13413 5.15965 5.16418 5.16671 5.17109 5.18004 5.18258 5.19789 5.20517 5.21059 5.21975 5.22640 5.25531 5.25782 5.26242 5.27540 5.27990 5.29046 5.29676 5.30404 5.31347 5.32190 5.32768 5.33139 5.33594 5.34750 5.34885 5.35240 5.36387 5.37052 5.38678 5.40189 5.41249 5.41515 5.43459 5.46338 5.47197 5.47743 5.48411 5.49158 5.49980 5.51094 5.52263 5.52647 5.54970 5.56106 5.56962 5.59466 5.60179 5.60797 5.61472 5.62100 5.62951 5.63840 5.66549 5.67471 5.68305 5.69332 5.70598 5.71254 5.71781 5.73019 5.73585 5.75202 5.76730 5.78002 5.78819 5.79950 5.80394 5.81207 5.82759 5.84135 5.85719 5.90528 5.90937 5.92086 5.93148 5.95163 5.96114 6.05224 6.07262 6.08701 6.12696 6.16741 6.18385 6.22580 6.23286 6.24497 6.28280 6.28651 6.29781 6.32175 6.35481 6.38414 6.44275 6.47935 6.47959 6.53066 6.57057 6.58046 6.61276 6.66018 6.69504 6.76108 6.82072 6.83176 6.86436 6.88224 6.91227 6.92994 6.98519 7.00624 7.03748 7.06140 7.09777 7.15999 7.17874 7.22347 7.29336 7.36755 7.50112 7.52636 7.58163 7.60298 16.11992 22.89655 22.97986 23.14308 23.26945 23.31236 23.40871 23.49928 23.52726 23.59255 23.62450 23.62993 23.71150 23.74610 24.04311 32.24021 32.28089 32.61359 32.66046 33.01003 33.03116 44.06808 44.15483 44.38803 44.46800 2-A. 9.6876 -1.8680 -1.8170 10.0319 -139.5225 -136.1292 -157.6045 -21.5759 -1.5740 -2.6714 4.8962 8.2895 -13.1857 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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)|Beta|Orbitals: 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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) GINC-BERON06 GRUFOR 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1196.1716163 S2=0.778085 S2-1=0. 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