Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 59 60 304 (5D, 7F) def2SVP 90 90 C1[X(C9H16BN4O2)] C1[X(C9H16BN4O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 206.93290000000002 0 2 AuxInfo=1/0/N:3,4,16,17,1,15,2,5,22,24;10,29,13,26,28,27/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:32nC3NC3C3NHHHHC3HHC3HBCCHHHHNHNHC3OO1CHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s1;;s16;s16;s16;s17;s17;s15s16;s22;s15s17;s24;s13;s26;s26;s27;s29;s29;s29;/rC:1.4767,-.6653,.1773;2.8027,-.7783,.2815;3.1685,-2.0278,.7281;2.0055,-2.7146,.9049;.982,-1.8563,.5578;3.3313,.0715,.0495;4.2001,-2.3284,.8804;1.8268,-3.7309,1.2422;-.0298,-2.055,.6023;-.6002,.6839,-1.778;-1.1962,1.6028,-1.6711;-.082,.6742,-2.75;-1.3863,-.5321,-1.5873;-1.0429,-1.468,-2.0388;.8228,.8206,-.1775;1.9578,2.8638,.4463;1.2571,2.2898,1.6745;1.3472,3.6923,.0362;2.9495,3.2803,.6979;.8295,3.0868,2.3083;2.0057,1.7498,2.2987;2.0372,1.724,-.4626;2.1312,2.0196,-1.429;.2463,1.4268,1.0975;-.1845,.8091,1.777;-2.2314,-.728,-.4278;-2.9792,.3305,-.1144;-2.2031,-1.7537,.2512;-3.6445,.364,1.1334;-3.3535,1.2958,1.6374;-4.7304,.3641,.962;-3.3716,-.5062,1.7441; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=87_COOME_TS.log chk=87_COOME_TS.chk Mem=24000MB 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 11 12 12 1 1 1 1 14 1 14 1 12 16 16 12 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 3 0 0 1 1 1 1 2 1 2 1 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 3 3 4 4 5 9 10 10 10 10 13 13 15 15 16 16 16 16 17 17 17 22 24 26 26 27 29 29 29 2 5 15 3 6 4 7 5 8 9 28 11 12 13 15 14 26 22 24 17 18 19 22 20 21 24 23 25 27 28 29 30 31 32 1.3349 1.3446 1.6617 1.3764 1.0273 1.3622 1.0853 1.3801 1.0856 1.0321 2.222 1.1004 1.1015 1.4604 2.146 1.0944 1.4481 1.5402 1.525 1.5261 1.1079 1.1047 1.4599 1.1045 1.1143 1.4489 1.015 1.0144 1.3334 1.2304 1.4144 1.0986 1.0993 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 11 11 11 12 12 13 10 10 14 1 1 1 10 10 22 17 17 17 18 18 19 16 16 16 20 20 21 15 15 16 15 15 17 13 13 27 26 9 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 10 10 10 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 24 24 24 26 26 26 27 28 29 29 29 29 29 29 5 15 15 3 6 6 4 7 7 5 8 8 4 9 9 28 12 13 15 13 15 15 14 26 26 10 22 24 22 24 24 18 19 22 19 22 22 20 21 24 21 24 24 16 23 23 17 25 25 27 28 28 29 26 30 31 32 31 32 32 105.5644 118.8966 135.0507 111.482 115.0524 133.4273 105.8354 123.3427 130.8216 106.677 130.7552 122.5675 110.4408 122.9111 126.6179 157.8118 110.3577 113.0206 103.501 111.1672 110.2873 108.2122 119.2941 122.0946 113.4355 111.297 104.7032 109.0126 114.9662 113.4649 102.6887 109.0362 111.7598 103.4372 107.279 112.54 112.7925 111.6028 108.9466 102.9344 106.7581 112.8395 113.7802 107.4465 114.8467 111.7435 107.8158 118.5871 113.0946 114.0865 122.77 123.019 119.3382 102.8653 107.4713 109.0958 110.8013 109.4593 110.565 109.4097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 5 15 15 2 2 15 15 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 15 15 11 11 11 12 12 12 13 13 13 10 10 14 14 1 1 10 10 24 24 1 1 10 10 22 22 18 18 18 19 19 19 22 22 22 17 17 18 18 19 19 16 16 20 20 21 21 13 28 13 27 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 26 26 26 26 27 27 27 2 2 2 2 5 5 5 5 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 9 9 28 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 26 26 26 26 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 27 27 28 28 29 29 29 3 6 3 6 4 9 4 9 10 22 24 10 22 24 4 7 4 7 5 8 5 8 1 9 1 9 28 28 26 14 26 14 26 14 26 1 22 24 1 22 24 1 22 24 27 28 27 28 16 23 16 23 16 23 17 25 17 25 17 25 20 21 24 20 21 24 20 21 24 15 23 15 23 15 23 15 25 15 25 15 25 29 29 9 9 30 31 32 -0.1476 -178.2057 173.0167 -5.0415 0.1808 178.3021 -171.3373 6.784 131.0822 6.2867 -103.0191 -58.258 176.9466 67.6407 0.0588 179.8917 177.6363 -2.5307 0.0533 179.8746 -179.7623 0.059 -0.1482 -178.1831 -179.9876 1.9775 13.6134 -168.58 1.9302 155.9147 -51.1909 31.1746 -175.931 -90.0788 62.8155 160.5446 -80.6398 37.1508 -81.4093 37.4063 155.1969 40.3869 159.2025 -83.0069 45.1722 -130.881 -160.4918 23.455 -123.5853 111.4234 113.9775 -11.0138 -9.7369 -134.7282 94.673 -35.4425 -140.6907 89.1938 -15.9831 -146.0986 -41.2539 -158.8874 80.0305 77.1731 -40.4604 -161.5426 -161.2111 81.1554 -39.9267 30.2782 157.1147 -87.2535 39.5829 151.1975 -81.9661 34.4231 167.5349 154.8621 -72.0262 -83.303 49.8087 -167.7345 8.3075 48.1944 -127.5077 125.7198 -115.6893 4.8222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 320 A 304 A 512 320 1131.2396310753 32 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 76 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00939 0.00030 0.00110 0.00281 0.00312 0.00401 0.00464 0.00744 0.00951 0.01153 0.01207 0.01277 0.01342 0.01505 0.01721 0.01978 0.02056 0.02521 0.03223 0.03353 0.03764 0.04083 0.04474 0.04656 0.04739 0.04758 0.05056 0.05362 0.05594 0.05673 0.06127 0.06387 0.06739 0.07185 0.07398 0.07502 0.08154 0.08433 0.08569 0.08789 0.09156 0.09725 0.10351 0.10456 0.10567 0.11091 0.11812 0.12991 0.13473 0.15272 0.17255 0.19048 0.19270 0.21246 0.22252 0.23584 0.23785 0.25556 0.26677 0.28192 0.29873 0.29979 0.31091 0.32055 0.32568 0.33227 0.33990 0.34332 0.34388 0.34520 0.34695 0.35007 0.35579 0.36186 0.36429 0.37367 0.38341 0.38492 0.39226 0.40790 0.41819 0.44067 0.44888 0.46238 0.46791 0.47099 0.48955 0.53027 0.60073 0.79019 1.649233701e-12 0.00000000e+00 Linear search 1 2 0.00009439 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.54563 2.52718 3.01354 2.59512 1.91877 2.57779 2.05054 2.59162 2.05180 2.06440 2.85988 2.06397 2.06725 2.64290 4.75612 2.06676 2.66065 2.74611 2.69204 2.92135 2.08040 2.08740 2.76974 2.09318 2.08242 2.74644 1.91123 1.91145 2.58207 2.38927 2.66139 2.07434 2.08068 2.08259 1.85408 2.07182 2.35493 1.93360 2.10623 2.24232 1.84131 2.14799 2.29388 1.87897 2.27671 2.12748 1.91678 2.19169 2.17423 2.96074 2.02903 2.09929 1.55562 2.08243 1.89122 1.62277 2.06551 2.20761 1.97764 1.75540 2.04991 2.16371 1.80502 1.71335 1.89266 1.93968 1.92820 1.84509 1.86739 1.95553 1.92911 1.93302 1.94407 1.81090 1.87186 1.94691 1.95836 1.87753 2.09327 2.01498 1.88633 2.14266 2.04080 2.03439 2.16444 2.07757 2.02846 1.68943 1.85712 1.94686 1.95238 1.91174 1.91722 1.87861 0.00604 -3.09071 3.08479 -0.01195 -0.00815 -3.11739 -3.07187 0.10208 2.22335 0.28099 -2.18426 -1.00351 -2.94587 0.87207 -0.00160 3.13950 3.09071 -0.05136 -0.00340 3.13189 3.13874 -0.00916 0.00733 3.11697 -3.12861 -0.01898 0.32244 -2.78218 0.06588 3.04332 -0.38835 0.31614 -3.11554 -1.65629 1.19522 2.73063 -1.42707 0.51499 -1.50252 0.62297 2.56503 0.63139 2.75688 -1.58424 0.44713 -2.56799 -2.97213 0.29593 -2.74553 1.18789 1.62355 -0.72622 -0.18296 -2.53273 2.92363 -0.89942 -1.46270 0.99743 0.40758 2.86771 0.36334 -1.71837 2.45447 2.43347 0.35176 -1.75858 -1.76227 2.43921 0.32886 -0.09543 2.29434 -2.21080 0.17897 1.99142 -1.90199 -0.44898 -2.95439 1.63267 -0.87275 -2.54968 1.22809 -3.13729 -0.11557 0.82191 -2.19029 3.13763 -1.06151 1.04379 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00002 -0.00001 -0.00000 0.00009 0.00005 0.00014 0.00007 0.00016 0.00006 0.00002 -0.00000 -0.00005 0.00001 -0.00003 0.00015 0.00013 0.00013 0.00016 0.00014 0.00013 0.00013 0.00012 0.00011 -0.00011 -0.00020 -0.00013 -0.00021 -0.00012 -0.00021 -0.00007 -0.00003 -0.00010 -0.00006 -0.00009 -0.00005 -0.00007 -0.00007 0.00013 0.00014 0.00008 0.00008 0.00009 2.54562 2.52718 3.01352 2.59512 1.91877 2.57779 2.05054 2.59162 2.05180 2.06436 2.85995 2.06397 2.06725 2.64288 4.75622 2.06676 2.66065 2.74614 2.69203 2.92133 2.08040 2.08740 2.76974 2.09319 2.08242 2.74645 1.91124 1.91146 2.58208 2.38926 2.66139 2.07434 2.08068 2.08259 1.85408 2.07184 2.35492 1.93360 2.10622 2.24233 1.84131 2.14799 2.29388 1.87897 2.27672 2.12748 1.91678 2.19169 2.17423 2.96071 2.02902 2.09932 1.55557 2.08243 1.89121 1.62278 2.06551 2.20761 1.97764 1.75535 2.04990 2.16375 1.80504 1.71333 1.89267 1.93968 1.92820 1.84511 1.86740 1.95553 1.92908 1.93301 1.94409 1.81088 1.87187 1.94691 1.95836 1.87750 2.09324 2.01497 1.88632 2.14266 2.04079 2.03438 2.16445 2.07757 2.02845 1.68941 1.85712 1.94686 1.95238 1.91174 1.91722 1.87861 0.00604 -3.09071 3.08484 -0.01192 -0.00816 -3.11738 -3.07192 0.10204 2.22322 0.28088 -2.18444 -1.00359 -2.94593 0.87194 -0.00161 3.13950 3.09073 -0.05135 -0.00340 3.13189 3.13873 -0.00916 0.00734 3.11695 -3.12861 -0.01899 0.32364 -2.78097 0.06471 3.04333 -0.38833 0.31611 -3.11556 -1.65633 1.19519 2.73067 -1.42705 0.51502 -1.50250 0.62296 2.56503 0.63141 2.75688 -1.58424 0.44710 -2.56802 -2.97214 0.29592 -2.74553 1.18797 1.62360 -0.72608 -0.18289 -2.53257 2.92369 -0.89941 -1.46270 0.99739 0.40759 2.86768 0.36349 -1.71824 2.45460 2.43363 0.35190 -1.75845 -1.76214 2.43933 0.32898 -0.09554 2.29415 -2.21092 0.17876 1.99130 -1.90220 -0.44905 -2.95443 1.63257 -0.87281 -2.54977 1.22804 -3.13736 -0.11564 0.82204 -2.19015 3.13771 -1.06143 1.04388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000492 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.589592e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 9 10 10 10 10 13 13 15 15 16 16 16 16 17 17 17 22 24 26 26 27 29 29 29 2 5 15 3 6 4 7 5 8 9 28 11 12 13 15 14 26 22 24 17 18 19 22 20 21 24 23 25 27 28 29 30 31 32 1.3471 1.3373 1.5947 1.3733 1.0154 1.3641 1.0851 1.3714 1.0858 1.0924 1.5134 1.0922 1.0939 1.3986 2.5168 1.0937 1.408 1.4532 1.4246 1.5459 1.1009 1.1046 1.4657 1.1077 1.102 1.4534 1.0114 1.0115 1.3664 1.2643 1.4083 1.0977 1.101 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 11 11 11 12 12 13 10 10 14 1 1 1 10 10 22 17 17 17 18 18 19 16 16 16 20 20 21 15 15 16 15 15 17 13 13 27 26 9 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 10 10 10 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 24 24 24 26 26 26 27 28 29 29 29 29 29 29 5 15 15 3 6 6 4 7 7 5 8 8 4 9 9 28 12 13 15 13 15 15 14 26 26 10 22 24 22 24 24 18 19 22 19 22 22 20 21 24 21 24 24 16 23 23 17 25 25 27 28 28 29 26 30 31 32 31 32 32 106.2312 118.7067 134.9275 110.7872 120.678 128.4755 105.499 123.071 131.4299 107.6572 130.446 121.8958 109.8232 125.5747 124.5742 169.6377 116.255 120.2807 89.1303 119.3146 108.3588 92.978 118.3448 126.4869 113.3106 100.5772 117.4511 123.9717 103.4203 98.1676 108.4416 111.1353 110.478 105.716 106.9935 112.0435 110.5296 110.7538 111.3871 103.757 107.2496 111.5497 112.2055 107.5747 119.9354 115.4501 108.0788 122.7656 116.9293 116.5617 124.0134 119.0361 116.2221 96.7971 106.4054 111.5469 111.8632 109.5347 109.8488 107.6362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 15 15 2 2 15 15 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 15 15 11 11 11 12 12 12 13 13 13 10 10 14 14 1 1 10 10 24 24 1 1 10 10 22 22 18 18 18 19 19 19 22 22 22 17 17 18 18 19 19 16 16 20 20 21 21 13 28 13 27 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 26 26 26 26 27 27 2 2 2 2 5 5 5 5 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 9 9 28 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 26 26 26 26 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 27 27 28 28 29 29 3 6 3 6 4 9 4 9 10 22 24 10 22 24 4 7 4 7 5 8 5 8 1 9 1 9 28 28 26 14 26 14 26 14 26 1 22 24 1 22 24 1 22 24 27 28 27 28 16 23 16 23 16 23 17 25 17 25 17 25 20 21 24 20 21 24 20 21 24 15 23 15 23 15 23 15 25 15 25 15 25 29 29 9 9 30 31 0.3459 -177.0844 176.7454 -0.6849 -0.4671 -178.6133 -176.0051 5.8486 127.3884 16.0997 -125.1487 -57.4971 -168.7857 49.9658 -0.0919 179.8803 177.0849 -2.9429 -0.1947 179.4443 179.8364 -0.5246 0.4202 178.5891 -179.2562 -1.0873 18.4745 -159.4074 3.7747 174.3694 -22.2511 18.1134 -178.5071 -94.8985 68.481 156.4534 -81.7652 29.5069 -86.0881 35.6934 146.9655 36.1759 157.9574 -90.7705 25.6188 -147.1352 -170.2903 16.9556 -157.3072 68.0609 93.0223 -41.6096 -10.4827 -145.1146 167.5117 -51.5332 -83.8064 57.1487 23.3526 164.3077 20.8177 -98.4553 140.6308 139.4276 20.1546 -100.7593 -100.9707 139.7564 18.8424 -5.4675 131.4562 -126.6693 10.2545 114.1002 -108.976 -25.7246 -169.2743 93.5451 -50.0046 -146.086 70.3643 -179.7536 -6.6214 47.0919 -125.4943 179.7727 -60.8202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0240272020 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.93290000000002 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5.130947 6.131488 4.680011 6.637737 6.807587 4.357569 4.822663 6.291862 6.945344 4.139896 3.177129 3.253442 2.015344 3.686058 1.097694 0.000000 5.633422 6.930295 7.249820 6.179113 5.058447 7.656425 8.301592 6.296220 4.041241 4.870930 4.722795 5.895134 3.996869 4.646983 5.493447 7.041052 5.764616 7.604079 7.785771 5.522086 6.117977 6.835809 7.384440 4.872247 3.908464 2.677024 2.082003 2.654708 1.101047 1.795969 0.000000 4.639071 5.874749 6.278956 5.359891 4.224756 6.532603 7.312372 5.632809 3.406829 4.691062 4.502861 5.772134 3.995228 4.707418 4.466155 5.958487 4.665900 6.698447 6.532058 4.726689 4.873248 5.814126 6.534746 3.644978 2.656088 2.675050 2.086610 2.558066 1.102061 1.800269 1.778231 0.000000 C9H16BN4O2(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 0 206.93290000000002 AuxInfo=1/0/N:3,4,16,17,1,15,2,5,22,24;10,29,13,26,28,27/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:32nC3NC3C3NHHHHC3HHC3HBCCHHHHNHNHC3OO1CHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s1;;s16;s16;s16;s17;s17;s15s16;s22;s15s17;s24;s13;s26;s26;s27;s29;s29;s29;/rC:-1.3707,-.5272,-.1224;-2.7096,-.6692,-.1669;-3.0549,-1.9898,-.3179;-1.8746,-2.6717,-.3686;-.86,-1.7563,-.2527;-3.3181,.1428,-.1312;-4.0837,-2.3299,-.3753;-1.6791,-3.7347,-.4726;.203,-2.0077,-.2376;.7506,.6888,1.9686;1.3465,1.5284,1.604;.1604,.8703,2.8716;1.099,-.6227,1.6303;.5383,-1.4432,2.0872;-.759,.9425,-.0293;-1.0819,3.273,-.1339;.2956,2.8987,-.7275;-.9792,4.023,.6653;-1.7301,3.7159,-.911;1.1096,3.1509,-.0199;.4932,3.4483,-1.662;-1.6556,2.0179,.3599;-2.027,2.05,1.3;.2009,1.4646,-.9433;1.0573,.9786,-1.1747;1.8742,-1.0247,.5259;2.7561,-.1056,.0314;1.7064,-2.1116,-.0979;3.5239,-.5133,-1.0765;4.1648,.3381,-1.3398;4.1512,-1.3854,-.8349;2.891,-.7853,-1.9368; 0.5957334 0.5221891 0.3332950 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= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. 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= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. 1 0.7575 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9656 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 2.94D-14 1.01D-09 XBig12= 2.28D-01 8.42D-02. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.94D-14 1.01D-09 XBig12= 3.13D-02 4.81D-02. 93 vectors produced by pass 2 Test12= 2.94D-14 1.01D-09 XBig12= 4.86D-04 5.78D-03. 93 vectors produced by pass 3 Test12= 2.94D-14 1.01D-09 XBig12= 7.10D-06 5.14D-04. 93 vectors produced by pass 4 Test12= 2.94D-14 1.01D-09 XBig12= 8.33D-08 3.10D-05. 93 vectors produced by pass 5 Test12= 2.94D-14 1.01D-09 XBig12= 9.60D-10 2.82D-06. 93 vectors produced by pass 6 Test12= 2.94D-14 1.01D-09 XBig12= 8.24D-12 3.22D-07. 62 vectors produced by pass 7 Test12= 2.94D-14 1.01D-09 XBig12= 6.74D-14 1.95D-08. 4 vectors produced by pass 8 Test12= 2.94D-14 1.01D-09 XBig12= 6.95D-16 2.08D-09. 2 vectors produced by pass 9 Test12= 2.94D-14 1.01D-09 XBig12= 4.29D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 719 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 165.637 -5.588 164.931 -1.830 8.262 135.128 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 C N C C N H H H H C H H C H B C C H H H H N H N H C O O C H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 11 13 13 1 1 1 1 14 1 14 1 13 17 17 13 1 1 1 0.00478 -0.00003 -0.00022 0.00126 -0.00242 0.00013 0.00006 -0.00001 0.00038 -0.03085 0.00974 0.00470 0.12231 -0.00754 0.08682 0.00160 0.00431 0.00011 0.00049 -0.00008 0.00054 0.00455 0.00087 0.01964 -0.00017 -0.02879 0.00926 0.04632 0.00030 0.00087 0.00064 0.00002 5.37215 -0.01009 -0.24216 1.41350 -0.78350 0.60023 0.25003 -0.03498 1.70783 -34.68391 43.53981 21.01184 137.50090 -33.70957 124.53297 1.79486 4.84548 0.51281 2.18209 -0.35993 2.40115 1.46982 3.90921 6.34427 -0.75034 -32.36003 -5.61109 -28.07924 0.33256 3.87661 2.84455 0.10108 1.91692 -0.00360 -0.08641 0.50437 -0.27957 0.21418 0.08922 -0.01248 0.60940 -12.37608 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0.0068 -0.574 -0.345 0.919 -0.205 -0.123 0.328 -0.191 -0.115 0.307 17 C 13 -0.1389 0.1186 0.9832 0.9079 0.4118 0.0786 -0.3955 0.9035 -0.1649 -0.0017 -0.0015 0.0032 -0.923 -0.803 1.725 -0.329 -0.286 0.616 -0.308 -0.268 0.576 18 H 1 0.412 0.6962 0.5879 -0.5769 -0.3001 0.7597 0.7053 -0.6521 0.278 -0.0012 -0.001 0.0022 -0.647 -0.53 1.177 -0.231 -0.189 0.42 -0.216 -0.177 0.393 19 H 1 0.0432 0.7017 0.7112 0.9433 0.2058 -0.2603 -0.329 0.6821 -0.653 -0.0015 -0.0013 0.0028 -0.784 -0.695 1.479 -0.28 -0.248 0.528 -0.262 -0.232 0.493 20 H 1 0.7627 0.2958 -0.5752 -0.0279 0.9035 0.4276 0.6462 -0.3101 0.6974 -0.0015 -0.0012 0.0027 -0.791 -0.649 1.44 -0.282 -0.232 0.514 -0.264 -0.216 0.48 21 H 1 -0.0653 0.9243 0.3759 -0.1692 -0.3815 0.9087 0.9834 -0.0043 0.1813 -0.0254 -0.0246 0.0499 -0.979 -0.947 1.926 -0.349 -0.338 0.687 -0.327 -0.316 0.643 22 N 14 0.5429 0.8397 -0.0147 0.4778 -0.2945 0.8276 0.6906 -0.4563 -0.5611 -0.0052 -0.0023 0.0075 -2.768 -1.234 4.002 -0.988 -0.44 1.428 -0.923 -0.412 1.335 23 H 1 0.6706 -0.4683 -0.5753 0.1607 -0.6654 0.729 0.7242 0.5813 0.371 -0.027 -0.0238 0.0508 -1.04 -0.918 1.957 -0.371 -0.327 0.698 -0.347 -0.306 0.653 24 N 14 0.7085 0.702 -0.0722 -0.7054 0.7075 -0.043 0.0209 0.0814 0.9965 -0.004 -6.0E-4 0.0046 -2.114 -0.32 2.434 -0.754 -0.114 0.868 -0.705 -0.107 0.812 25 H 1 0.3065 0.9344 -0.1814 0.1645 0.1357 0.977 0.9375 -0.3293 -0.1121 -0.032 -0.0303 0.0623 -4.299 -4.065 8.364 -1.534 -1.451 2.984 -1.434 -1.356 2.79 26 C 13 0.0808 0.8806 0.4669 -0.6535 -0.3069 0.6919 0.7526 -0.3611 0.5507 -0.0577 -0.0392 0.0969 4.178 2.836 -7.014 1.491 1.012 -2.503 1.394 0.946 -2.34 27 O 17 -0.2228 -0.4063 0.8862 0.2851 0.8422 0.4577 0.9323 -0.3546 0.0718 -0.251 -0.2246 0.4756 18.163 16.249 -34.412 6.481 5.798 -12.279 6.059 5.42 -11.479 28 O 17 0.0419 0.8723 0.4871 0.8658 -0.275 0.418 -0.4986 -0.4042 0.7668 -0.0033 -0.0026 0.006 -0.447 -0.355 0.802 -0.16 -0.127 0.286 -0.149 -0.118 0.268 29 C 13 0.5142 0.5737 0.6375 0.7557 -0.6545 -0.0205 -0.4055 -0.4923 0.7702 -0.002 -0.0015 0.0035 -1.049 -0.822 1.871 -0.374 -0.293 0.668 -0.35 -0.274 0.624 30 H 1 0.6551 -0.2627 0.7084 -0.0308 0.9275 0.3725 0.7549 0.2659 -0.5995 -0.002 -0.0018 0.0038 -1.054 -0.948 2.002 -0.376 -0.338 0.714 -0.352 -0.316 0.668 31 H 1 -1.97591759e+00 -8.35612553e-01 -7.78571063e-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 6 7 6 6 7 1 1 1 1 6 1 1 6 1 5 6 6 1 1 1 1 7 1 7 1 6 8 8 6 1 1 1 -0.011932472 0.001905380 -0.009291403 -0.000300818 0.001810194 -0.000907307 -0.001101417 0.000243196 -0.000149308 -0.000419333 -0.000671227 0.000302935 -0.007683487 0.001789543 0.000137878 0.000348313 -0.000662807 -0.000063197 -0.000086208 0.000108619 0.000032911 -0.000035108 0.000067391 -0.000053947 0.003292261 0.001134081 -0.003831440 0.007999147 -0.010738184 0.019369590 0.004432690 0.001467527 0.006341194 0.004608742 0.001154272 0.003476969 0.013519925 0.009341687 0.003923119 0.001177456 -0.000522596 0.001012217 -0.008490661 0.004711939 -0.002272078 -0.001392997 0.001625680 0.000641917 -0.000091336 0.003111958 -0.001490484 0.000230238 -0.000460000 -0.000081434 -0.000217413 -0.000676511 -0.000456507 -0.000001551 -0.000248856 -0.000253368 -0.000872438 -0.000608466 -0.000403414 -0.008845893 -0.004045888 -0.004518825 0.000822336 -0.000946834 -0.000462522 0.000820306 -0.008040375 -0.012132277 -0.001467379 0.000054354 -0.001467341 0.007819898 -0.006820424 -0.001586528 -0.002623673 0.004777949 0.002965957 0.000226154 0.001263444 0.001840125 0.000892217 -0.000092697 -0.001406118 -0.000370690 0.000131199 0.000573497 -0.000231737 0.000022442 0.000230833 -0.000025075 -0.000185992 -0.000021644 0.019369590 0.004421822 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7573 0.7566 0.7556 0.7545 0.7540 0.7541 0.7547 0.7551 0.7566 0.7557 0.7549 0.7543 0.7556 0.7559 0.7568 0.7552 0.7555 0.7560 0.7564 0.7571 0.7559 0.7569 0.7559 0.7555 0.7556 0.7565 0.7555 0.7561 0.7556 0.7542 0.7543 0.7559 0.7546 0.7552 0.7559 0.7565 0.7573 0.7568 0.7570 0.7564 0.7565 0.7576 0.7568 0.7578 0.7572 0.7590 0.7570 0.7574 0.7590 0.7574 0.7571 0.7586 0.7582 0.7574 0.7578 0.7567 0.7572 0.7574 0.7576 0.7573 0.7573 0.7572 0.7572 0.7573 0.7575 0.7572 0.7574 0.7568 0.7573 0.7573 0.7573 0.7573 0.7573 0.7573 open 1 1 1 -746.129124715915 -746.129125148769 -0.000000432854 -746.129125177976 -0.000000029206 -746.129125180995 -0.000000003019 -746.129125181788 -0.000000000793 -746.129125181876 -0.000000000088 -746.129125181934 -0.000000000058 -746.129125181957 -0.000000000023 -746.129125181968 -0.000000000010 -746.129125181961 0.000000000006 -746.129125182 10 0.7573 7.385921143205e+02 -4.048417724536e+03 1.408117535755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145515098 LenY= 3145412257 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. 0.7573 (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 C N C C N H H H H C H H C H B C C H H H H N H N H C O O C H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 11 13 13 1 1 1 1 14 1 14 1 13 17 17 13 1 1 1 -0.00109 0.00212 -0.00132 0.00198 -0.00722 0.00004 0.00006 -0.00005 0.00199 0.07681 -0.00405 -0.00310 -0.00700 -0.00106 0.00636 -0.00116 -0.00073 0.00003 0.00060 0.00011 0.00002 0.01420 0.00054 0.00781 -0.00014 0.02981 0.02130 0.05175 -0.00278 -0.00009 0.00158 0.00106 -1.22773 0.68542 -1.48045 2.22246 -2.33197 0.18544 0.28118 -0.22470 8.89141 86.34376 -18.10015 -13.86105 -7.86982 -4.73919 9.12326 -1.30458 -0.81696 0.14207 2.69742 0.48096 0.07250 4.58911 2.40726 2.52457 -0.61086 33.50868 -12.90973 -31.37272 -3.12707 -0.39184 7.07944 4.74733 -0.43808 0.24458 -0.52826 0.79303 -0.83210 0.06617 0.10033 -0.08018 3.17268 30.80960 -6.45858 -4.94597 -2.80815 -1.69106 3.25541 -0.46551 -0.29151 0.05069 0.96251 0.17162 0.02587 1.63751 0.85897 0.90083 -0.21797 11.95673 -4.60651 -11.19457 -1.11581 -0.13982 2.52612 1.69397 -0.40953 0.22863 -0.49383 0.74133 -0.77786 0.06186 0.09379 -0.07495 2.96586 28.80118 -6.03756 -4.62355 -2.62509 -1.58082 3.04319 -0.43516 -0.27251 0.04739 0.89976 0.16043 0.02418 1.53076 0.80298 0.84210 -0.20376 11.17729 -4.30622 -10.46481 -1.04308 -0.13070 2.36145 1.58354 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 -0.007958 -0.007955 0.003983 -0.002907 0.002726 0.002262 0.000672 -0.000023 0.010803 0.145490 0.002279 0.007681 0.047755 -0.001116 -0.003858 -0.001664 -0.002283 -0.001197 -0.000530 -0.002165 -0.001408 0.038649 0.004652 -0.012746 -0.001602 0.094168 0.020675 0.133457 0.001002 0.001413 0.002981 -0.001394 -0.001341 -0.010908 0.002416 -0.003559 0.003594 -0.000717 0.000049 0.001065 -0.004515 -0.217307 0.005450 -0.030419 -0.069456 0.000166 -0.016911 0.002967 0.002974 0.002931 0.001046 0.003361 0.001295 -0.034070 -0.004332 -0.030400 -0.001989 -0.075868 -0.046618 -0.047279 -0.002690 -0.001820 -0.002299 -0.002393 0.009299 0.018863 -0.006399 0.006466 -0.006320 -0.001544 -0.000721 -0.001043 -0.006289 0.071817 -0.007730 0.022737 0.021701 0.000950 0.020769 -0.001302 -0.000690 -0.001734 -0.000516 -0.001197 0.000113 -0.004579 -0.000319 0.043146 0.003591 -0.018301 0.025943 -0.086178 0.001688 0.000407 -0.000682 0.003786 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 0.003163 0.001086 0.001203 0.001918 0.000224 -0.000482 0.000602 0.001313 0.002223 -0.031626 0.022440 -0.005909 -0.033917 0.006085 -0.009026 -0.001484 -0.001518 -0.001292 -0.001061 0.001498 0.000054 -0.026489 -0.005046 -0.000598 -0.003619 -0.136680 -0.107495 -0.295819 0.000581 0.001143 -0.000958 0.000231 0.000496 0.000126 0.000859 -0.000846 0.013071 0.001371 0.000374 0.000465 0.001285 0.321991 0.002906 -0.013632 0.109449 -0.006210 0.025958 0.000671 -0.000636 0.000481 0.000788 -0.000758 -0.000056 0.054578 -0.004422 0.036948 -0.001835 0.171534 0.130096 0.262978 -0.005542 -0.003205 -0.003850 -0.003374 -0.016791 0.001895 0.001761 -0.001406 -0.006203 0.000054 0.000274 0.000726 0.006779 -0.025168 -0.016552 0.006964 -0.015517 -0.011803 -0.011563 -0.002756 -0.002910 -0.000622 -0.001539 -0.002708 -0.002095 -0.016565 0.000439 -0.001944 -0.002906 -0.088611 -0.102102 -0.203569 0.000312 -0.001099 0.000855 -0.000181 -0.3856 0.7535 0.5324 0.9213 0.2833 0.2664 -0.0499 -0.5933 0.8035 -0.0148 -0.0068 0.0217 -1.989 -0.918 2.907 -0.71 -0.328 1.037 -0.664 -0.306 0.97 1 C 13 -0.3008 0.9519 -0.0584 0.9537 0.2997 -0.026 0.0072 0.0635 0.998 -0.0114 -0.0076 0.019 -0.438 -0.294 0.732 -0.156 -0.105 0.261 -0.146 -0.098 0.244 2 N 14 -0.0582 -0.1806 0.9818 -0.5345 0.8363 0.1221 0.8432 0.5177 0.1452 -0.0068 0.0019 0.0049 -0.909 0.255 0.653 -0.324 0.091 0.233 -0.303 0.085 0.218 3 C 13 -0.6299 0.7752 0.0477 0.7679 0.6124 0.1877 -0.1162 -0.1549 0.9811 -0.0052 -0.0016 0.0068 -0.698 -0.213 0.911 -0.249 -0.076 0.325 -0.233 -0.071 0.304 4 C 13 -0.5377 0.249 0.8056 0.4374 0.8992 0.014 0.7208 -0.3599 0.5924 -0.017 0.0036 0.0134 -0.654 0.139 0.515 -0.233 0.05 0.184 -0.218 0.046 0.172 5 N 14 -0.3172 -0.156 0.9354 0.0715 0.9796 0.1877 0.9457 -0.1264 0.2995 -0.002 -7.0E-4 0.0028 -1.077 -0.396 1.473 -0.384 -0.141 0.526 -0.359 -0.132 0.491 6 H 1 -0.1652 -0.1872 0.9683 -0.5388 0.8395 0.0704 0.8261 0.5101 0.2395 -8.0E-4 -3.0E-4 0.0012 -0.447 -0.168 0.615 -0.16 -0.06 0.219 -0.149 -0.056 0.205 7 H 1 -0.1085 -0.2384 0.9651 0.8376 -0.5448 -0.0405 0.5355 0.8039 0.2588 -0.0013 -9.0E-4 0.0022 -0.68 -0.48 1.16 -0.243 -0.171 0.414 -0.227 -0.16 0.387 8 H 1 0.0222 -0.6625 0.7487 -0.2437 0.7227 0.6468 0.9696 0.1968 0.1455 -0.0122 8.0E-4 0.0114 -6.536 0.428 6.108 -2.332 0.153 2.179 -2.18 0.143 2.037 9 H 1 0.303 0.9184 -0.2544 -0.5944 0.3908 0.7029 0.7449 -0.0617 0.6643 -0.2208 -0.2145 0.4352 -29.625 -28.78 58.405 -10.571 -10.269 20.84 -9.882 -9.6 19.482 10 C 13 -0.5173 0.6291 0.5802 0.6187 -0.1935 0.7614 0.5913 0.7529 -0.2891 -0.0283 -0.0012 0.0294 -15.083 -0.62 15.703 -5.382 -0.221 5.603 -5.031 -0.207 5.238 11 H 1 0.1143 0.9886 -0.0977 0.8532 -0.0473 0.5194 -0.5089 0.1427 0.8489 -0.0318 -3.0E-4 0.0321 -16.962 -0.155 17.116 -6.052 -0.055 6.108 -5.658 -0.052 5.709 12 H 1 0.5526 0.6944 -0.4609 -0.3772 0.7015 0.6046 0.7432 -0.1603 0.6496 -0.0861 -0.0646 0.1507 -11.56 -8.668 20.228 -4.125 -3.093 7.218 -3.856 -2.891 6.747 13 C 13 -0.008 0.7208 0.6931 0.898 -0.2998 0.3221 -0.44 -0.625 0.6448 -0.0113 -0.0054 0.0166 -6.003 -2.868 8.872 -2.142 -1.023 3.166 -2.003 -0.957 2.959 14 H 1 0.6583 0.7245 -0.2044 -0.5413 0.6443 0.5403 0.5231 -0.245 0.8163 -0.0219 -0.019 0.0409 -3.741 -3.257 6.998 -1.335 -1.162 2.497 -1.248 -1.087 2.334 15 B 11 0.0829 0.4561 0.8861 0.9656 0.1833 -0.1846 -0.2466 0.8709 -0.4252 -0.0027 -0.0021 0.0047 -0.357 -0.278 0.635 -0.127 -0.099 0.227 -0.119 -0.093 0.212 16 C 13 0.7195 0.4111 0.5597 -0.6783 0.2432 0.6933 -0.1489 0.8786 -0.4538 -0.0036 -0.0011 0.0047 -0.489 -0.146 0.635 -0.175 -0.052 0.227 -0.163 -0.049 0.212 17 C 13 -0.5473 -0.0377 0.8361 0.7883 0.3123 0.5301 -0.2811 0.9492 -0.1412 -0.002 -0.0014 0.0034 -1.078 -0.739 1.817 -0.385 -0.264 0.649 -0.36 -0.247 0.606 18 H 1 -0.2432 0.4269 0.871 0.8868 0.4616 0.0213 -0.393 0.7776 -0.4908 -0.0015 -0.0011 0.0026 -0.795 -0.568 1.363 -0.284 -0.203 0.486 -0.265 -0.189 0.455 19 H 1 0.8925 -0.0196 0.4507 -0.3895 0.4707 0.7917 0.2276 0.8821 -0.4124 -0.0026 -0.0024 0.005 -1.377 -1.299 2.675 -0.491 -0.463 0.955 -0.459 -0.433 0.892 20 H 1 0.1879 0.5901 0.7852 0.982 -0.1274 -0.1392 0.0179 0.7972 -0.6034 -0.0015 -0.0014 0.0029 -0.787 -0.751 1.538 -0.281 -0.268 0.549 -0.263 -0.25 0.513 21 H 1 0.5061 0.7723 -0.384 -0.3199 0.5815 0.748 0.801 -0.2557 0.5414 -0.0432 -0.0408 0.084 -1.666 -1.574 3.239 -0.594 -0.562 1.156 -0.556 -0.525 1.081 22 N 14 0.4649 0.8484 0.2532 0.2723 -0.4091 0.8709 0.8425 -0.3359 -0.4212 -0.007 -0.0019 0.0089 -3.717 -1.018 4.735 -1.326 -0.363 1.689 -1.24 -0.34 1.579 23 H 1 0.8263 -0.3751 -0.4201 0.345 0.9267 -0.149 0.4452 -0.0218 0.8952 -0.0313 -0.0303 0.0616 -1.206 -1.169 2.375 -0.43 -0.417 0.847 -0.402 -0.39 0.792 24 N 14 0.6339 0.7055 0.317 0.771 -0.6086 -0.1874 -0.0607 -0.3632 0.9297 -0.0065 0.0017 0.0048 -3.493 0.907 2.586 -1.246 0.324 0.923 -1.165 0.303 0.862 25 H 1 0.6036 0.7482 -0.2755 -0.2846 0.525 0.8021 0.7447 -0.4058 0.5298 -0.1535 -0.1372 0.2907 -20.601 -18.405 39.006 -7.351 -6.568 13.918 -6.872 -6.139 13.011 26 C 13 0.4844 0.8597 0.1624 -0.6139 0.2017 0.7631 0.6233 -0.4694 0.6255 -0.1265 -0.1057 0.2322 9.152 7.649 -16.801 3.266 2.729 -5.995 3.053 2.551 -5.604 27 O 17 0.1822 0.7809 0.5974 0.6852 0.3349 -0.6468 0.7052 -0.5272 0.4741 -0.2721 -0.2594 0.5314 19.685 18.768 -38.453 7.024 6.697 -13.721 6.566 6.26 -12.827 28 O 17 0.6881 -0.3425 0.6398 0.2379 0.9394 0.2471 -0.6856 -0.0178 0.7278 -0.0044 -0.0025 0.0069 -0.596 -0.33 0.926 -0.213 -0.118 0.33 -0.199 -0.11 0.309 29 C 13 0.4904 0.4554 0.743 -0.4677 0.857 -0.2165 0.7354 0.2413 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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)|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)|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) 0 2-A -746.1291252 0.75729 0. 0.750019 5.207E-9 1.981E-6 2.917528,3.2642544,-6.1817824,-7.5121151,-6.3735392,0.1865851 C01 [X(C9H16B1N4O2)] 2.3712469 -0.3074396 0.4768545 -0.000000729 0.000001428 -0.000002367 -0.000000393 0.000001770 0.000000433 0.000000516 -0.000000063 -0.000000799 0.000000142 -0.000000026 -0.000000123 -0.000007831 0.000000520 -0.000001330 0.000000229 0.000000403 -0.000002595 0.000000420 0.000000481 -0.000000938 0.000000614 0.000000162 0.000000086 0.000008204 0.000001301 0.000004851 -0.000006062 -0.000003372 0.000001118 0.000000853 0.000000251 0.000000803 -0.000000804 -0.000000463 0.000000029 0.000001959 0.000001439 -0.000001871 -0.000000856 -0.000000777 0.000000425 -0.000004086 -0.000001789 0.000000110 -0.000002806 -0.000002154 -0.000001693 0.000001319 0.000000879 -0.000000949 -0.000000810 0.000000277 -0.000001099 0.000000206 0.000000038 -0.000001595 -0.000000214 0.000000477 -0.000000807 -0.000000429 0.000000118 -0.000000477 0.000003547 -0.000000346 0.000003554 -0.000001816 0.000001113 -0.000001234 0.000003082 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AuxInfo=1/0/N:3,4,16,17,1,15,2,5,22,24;10,29,13,26,28,27/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:32nC3NC3C3NHHHHC3HHC3HBCCHHHHNHNHC3OO1CHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s1;;s16;s16;s16;s17;s17;s15s16;s22;s15s17;s24;s13;s26;s26;s27;s29;s29;s29;/rC:1.4902,-.7871,.2879;2.775,-1.1901,.2503;2.8593,-2.5582,.3344;1.5714,-2.9977,.4287;.7535,-1.8971,.4038;3.5297,-.5121,.2084;3.802,-3.0954,.3205;1.1749,-4.0055,.506;-.3377,-1.9347,.4408;-.4492,.9154,-1.6334;-.8485,1.8377,-1.2057;.1199,1.0193,-2.5619;-1.033,-.3168,-1.3223;-.669,-1.2092,-1.8394;1.1775,.7767,.2821;1.9598,2.9916,.4504;.5665,2.8672,1.1086;1.9682,3.7832,-.3146;2.7204,3.2629,1.2041;-.2154,3.3059,.4582;.528,3.4012,2.0717;2.2488,1.6726,-.1196;2.5723,1.6747,-1.0779;.3862,1.4338,1.2676;-.537,1.1147,1.5305;-1.817,-.6098,-.1901;-2.4741,.4404,.3864;-1.8369,-1.736,.3842;-3.2518,.1402,1.5216;-3.6978,1.0876,1.8511;-4.0503,-.5802,1.2857;-2.6435,-.2896,2.3338; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C9H16BN4O2)] 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 0 206.93290000000002 AuxInfo=1/0/N:3,4,16,17,1,15,2,5,22,24;10,29,13,26,28,27/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:32nC3NC3C3NHHHHC3HHC3HBCCHHHHNHNHC3OO1CHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s1;;s16;s16;s16;s17;s17;s15s16;s22;s15s17;s24;s13;s26;s26;s27;s29;s29;s29;/rC:1.4902,-.7871,.2879;2.775,-1.1901,.2503;2.8593,-2.5582,.3344;1.5714,-2.9977,.4287;.7535,-1.8971,.4038;3.5297,-.5121,.2084;3.802,-3.0954,.3205;1.1749,-4.0055,.506;-.3377,-1.9347,.4408;-.4492,.9154,-1.6334;-.8485,1.8377,-1.2057;.1199,1.0193,-2.5619;-1.033,-.3168,-1.3223;-.669,-1.2092,-1.8394;1.1775,.7766,.2821;1.9598,2.9916,.4504;.5665,2.8672,1.1086;1.9682,3.7832,-.3146;2.7204,3.2629,1.2041;-.2154,3.3059,.4582;.528,3.4012,2.0717;2.2488,1.6726,-.1196;2.5723,1.6747,-1.0779;.3862,1.4338,1.2676;-.537,1.1147,1.5305;-1.817,-.6098,-.1901;-2.4741,.4404,.3864;-1.8369,-1.736,.3842;-3.2518,.1402,1.5216;-3.6978,1.0876,1.8511;-4.0503,-.5802,1.2857;-2.6435,-.2896,2.3338; 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 11 12 12 1 1 1 1 14 1 14 1 12 16 16 12 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 3 0 0 1 1 1 1 2 1 2 1 0 0 0 0 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "87_COOME_TS.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 1 1 1 2 2 3 3 4 4 5 9 10 10 10 10 13 13 15 15 16 16 16 16 17 17 17 22 24 26 26 27 29 29 29 2 5 15 3 6 4 7 5 8 9 28 11 12 13 15 14 26 22 24 17 18 19 22 20 21 24 23 25 27 28 29 30 31 32 1.3471 1.3373 1.5947 1.3733 1.0154 1.3641 1.0851 1.3714 1.0858 1.0924 1.5134 1.0922 1.0939 1.3986 2.5168 1.0937 1.408 1.4532 1.4246 1.5459 1.1009 1.1046 1.4657 1.1077 1.102 1.4534 1.0114 1.0115 1.3664 1.2643 1.4083 1.0977 1.101 1.1021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 11 11 11 12 12 13 10 10 14 1 1 1 10 10 22 17 17 17 18 18 19 16 16 16 20 20 21 15 15 16 15 15 17 13 13 27 26 9 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 10 10 10 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 24 24 24 26 26 26 27 28 29 29 29 29 29 29 5 15 15 3 6 6 4 7 7 5 8 8 4 9 9 28 12 13 15 13 15 15 14 26 26 10 22 24 22 24 24 18 19 22 19 22 22 20 21 24 21 24 24 16 23 23 17 25 25 27 28 28 29 26 30 31 32 31 32 32 106.2312 118.7067 134.9275 110.7872 120.678 128.4755 105.499 123.071 131.4299 107.6572 130.446 121.8958 109.8232 125.5747 124.5742 169.6377 116.255 120.2807 89.1303 119.3146 108.3588 92.978 118.3448 126.4869 113.3106 100.5772 117.4511 123.9717 103.4203 98.1676 108.4416 111.1353 110.478 105.716 106.9935 112.0435 110.5296 110.7538 111.3871 103.757 107.2496 111.5497 112.2055 107.5747 119.9354 115.4501 108.0788 122.7656 116.9293 116.5617 124.0134 119.0361 116.2221 96.7971 106.4054 111.5469 111.8632 109.5347 109.8488 107.6362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 5 5 15 15 2 2 15 15 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 15 15 11 11 11 12 12 12 13 13 13 10 10 14 14 1 1 10 10 24 24 1 1 10 10 22 22 18 18 18 19 19 19 22 22 22 17 17 18 18 19 19 16 16 20 20 21 21 13 28 13 27 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 26 26 26 26 27 27 27 2 2 2 2 5 5 5 5 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 9 9 28 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 26 26 26 26 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 27 27 28 28 29 29 29 3 6 3 6 4 9 4 9 10 22 24 10 22 24 4 7 4 7 5 8 5 8 1 9 1 9 28 28 26 14 26 14 26 14 26 1 22 24 1 22 24 1 22 24 27 28 27 28 16 23 16 23 16 23 17 25 17 25 17 25 20 21 24 20 21 24 20 21 24 15 23 15 23 15 23 15 25 15 25 15 25 29 29 9 9 30 31 32 0.3459 -177.0844 176.7454 -0.6849 -0.4671 -178.6133 -176.0051 5.8486 127.3884 16.0997 -125.1487 -57.4971 -168.7857 49.9658 -0.0919 179.8803 177.0849 -2.9429 -0.1947 179.4443 179.8364 -0.5246 0.4202 178.5891 -179.2562 -1.0873 18.4745 -159.4074 3.7747 174.3694 -22.2511 18.1134 -178.5071 -94.8985 68.481 156.4534 -81.7652 29.5069 -86.0881 35.6934 146.9655 36.1759 157.9574 -90.7705 25.6188 -147.1352 -170.2903 16.9556 -157.3072 68.0609 93.0223 -41.6096 -10.4827 -145.1146 167.5117 -51.5332 -83.8064 57.1487 23.3526 164.3077 20.8177 -98.4553 140.6308 139.4276 20.1546 -100.7593 -100.9707 139.7564 18.8424 -5.4675 131.4562 -126.6693 10.2545 114.1002 -108.976 -25.7246 -169.2743 93.5451 -50.0046 -146.086 70.3643 -179.7536 -6.6214 47.0919 -125.4943 179.7727 -60.8202 59.8047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00953 0.00045 0.00108 0.00240 0.00286 0.00392 0.00416 0.00654 0.00852 0.00931 0.01000 0.01201 0.01289 0.01386 0.01480 0.01677 0.01795 0.02095 0.02319 0.02349 0.02488 0.03190 0.03944 0.04027 0.04383 0.04486 0.04646 0.04779 0.05014 0.05321 0.05597 0.05716 0.06602 0.06733 0.07553 0.07642 0.07679 0.08292 0.08521 0.08564 0.09249 0.09530 0.10255 0.10575 0.10702 0.10868 0.11397 0.12856 0.13214 0.14542 0.18290 0.18853 0.19031 0.22806 0.23637 0.23721 0.24644 0.25210 0.25984 0.28495 0.28779 0.29942 0.31746 0.32467 0.33335 0.33497 0.33697 0.33990 0.34344 0.35016 0.35957 0.36068 0.36338 0.36440 0.36558 0.38265 0.38330 0.38548 0.38755 0.41363 0.43724 0.45629 0.46408 0.47473 0.48000 0.48116 0.48455 0.48985 0.58843 0.64202 R15 R11 A22 D31 D50 1 -0.70366 0.35684 0.18263 -0.16697 0.16440 D56 D14 D11 D49 D45 Angle between quadratic step and forces= 79.78 degrees. 1 2 0.00011470 0.00000001 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.54563 2.52718 3.01354 2.59512 1.91877 2.57779 2.05054 2.59162 2.05180 2.06440 2.85988 2.06397 2.06725 2.64290 4.75612 2.06676 2.66065 2.74611 2.69204 2.92135 2.08040 2.08740 2.76974 2.09318 2.08242 2.74644 1.91123 1.91145 2.58207 2.38927 2.66139 2.07434 2.08068 2.08259 1.85408 2.07182 2.35493 1.93360 2.10623 2.24232 1.84131 2.14799 2.29388 1.87897 2.27671 2.12748 1.91678 2.19169 2.17423 2.96074 2.02903 2.09929 1.55562 2.08243 1.89122 1.62277 2.06551 2.20761 1.97764 1.75540 2.04991 2.16371 1.80502 1.71335 1.89266 1.93968 1.92820 1.84509 1.86739 1.95553 1.92911 1.93302 1.94407 1.81090 1.87186 1.94691 1.95836 1.87753 2.09327 2.01498 1.88633 2.14266 2.04080 2.03439 2.16444 2.07757 2.02846 1.68943 1.85712 1.94686 1.95238 1.91174 1.91722 1.87861 0.00604 -3.09071 3.08479 -0.01195 -0.00815 -3.11739 -3.07187 0.10208 2.22335 0.28099 -2.18426 -1.00351 -2.94587 0.87207 -0.00160 3.13950 3.09071 -0.05136 -0.00340 3.13189 3.13874 -0.00916 0.00733 3.11697 -3.12861 -0.01898 0.32244 -2.78218 0.06588 3.04332 -0.38835 0.31614 -3.11554 -1.65629 1.19522 2.73063 -1.42707 0.51499 -1.50252 0.62297 2.56503 0.63139 2.75688 -1.58424 0.44713 -2.56799 -2.97213 0.29593 -2.74553 1.18789 1.62355 -0.72622 -0.18296 -2.53273 2.92363 -0.89942 -1.46270 0.99743 0.40758 2.86771 0.36334 -1.71837 2.45447 2.43347 0.35176 -1.75858 -1.76227 2.43921 0.32886 -0.09543 2.29434 -2.21080 0.17897 1.99142 -1.90199 -0.44898 -2.95439 1.63267 -0.87275 -2.54968 1.22809 -3.13729 -0.11557 0.82191 -2.19029 3.13763 -1.06151 1.04379 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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2.54562 2.52718 3.01353 2.59512 1.91877 2.57779 2.05054 2.59162 2.05180 2.06432 2.86001 2.06397 2.06725 2.64289 4.75623 2.06676 2.66065 2.74613 2.69203 2.92133 2.08040 2.08740 2.76974 2.09319 2.08242 2.74644 1.91124 1.91146 2.58209 2.38926 2.66139 2.07434 2.08068 2.08259 1.85408 2.07180 2.35495 1.93360 2.10622 2.24233 1.84131 2.14800 2.29388 1.87897 2.27672 2.12748 1.91678 2.19170 2.17422 2.96071 2.02903 2.09932 1.55554 2.08243 1.89124 1.62278 2.06552 2.20762 1.97763 1.75536 2.04986 2.16378 1.80511 1.71329 1.89267 1.93969 1.92820 1.84510 1.86739 1.95553 1.92909 1.93301 1.94409 1.81089 1.87186 1.94691 1.95836 1.87751 2.09321 2.01495 1.88632 2.14263 2.04078 2.03438 2.16445 2.07756 2.02844 1.68939 1.85712 1.94686 1.95238 1.91174 1.91722 1.87861 0.00604 -3.09073 3.08480 -0.01197 -0.00816 -3.11739 -3.07188 0.10208 2.22329 0.28089 -2.18440 -1.00356 -2.94597 0.87194 -0.00161 3.13950 3.09074 -0.05133 -0.00340 3.13190 3.13873 -0.00916 0.00734 3.11696 -3.12861 -0.01899 0.32323 -2.78138 0.06504 3.04333 -0.38831 0.31609 -3.11556 -1.65637 1.19517 2.73065 -1.42709 0.51498 -1.50252 0.62292 2.56499 0.63139 2.75684 -1.58427 0.44703 -2.56808 -2.97220 0.29588 -2.74552 1.18804 1.62357 -0.72605 -0.18290 -2.53253 2.92365 -0.89949 -1.46275 0.99729 0.40759 2.86763 0.36347 -1.71824 2.45460 2.43361 0.35190 -1.75845 -1.76215 2.43932 0.32898 -0.09553 2.29409 -2.21092 0.17870 1.99131 -1.90225 -0.44906 -2.95438 1.63258 -0.87275 -2.54977 1.22809 -3.13743 -0.11571 0.82210 -2.19009 3.13774 -1.06140 1.04391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000563 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.174932e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 9 10 10 10 10 13 13 15 15 16 16 16 16 17 17 17 22 24 26 26 27 29 29 29 2 5 15 3 6 4 7 5 8 9 28 11 12 13 15 14 26 22 24 17 18 19 22 20 21 24 23 25 27 28 29 30 31 32 1.3471 1.3373 1.5947 1.3733 1.0154 1.3641 1.0851 1.3714 1.0858 1.0924 1.5134 1.0922 1.0939 1.3986 2.5168 1.0937 1.408 1.4532 1.4246 1.5459 1.1009 1.1046 1.4657 1.1077 1.102 1.4534 1.0114 1.0115 1.3664 1.2643 1.4083 1.0977 1.101 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 5 11 11 11 12 12 13 10 10 14 1 1 1 10 10 22 17 17 17 18 18 19 16 16 16 20 20 21 15 15 16 15 15 17 13 13 27 26 9 27 27 27 30 30 31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 10 10 10 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 24 24 24 26 26 26 27 28 29 29 29 29 29 29 5 15 15 3 6 6 4 7 7 5 8 8 4 9 9 28 12 13 15 13 15 15 14 26 26 10 22 24 22 24 24 18 19 22 19 22 22 20 21 24 21 24 24 16 23 23 17 25 25 27 28 28 29 26 30 31 32 31 32 32 106.2312 118.7067 134.9275 110.7872 120.678 128.4755 105.499 123.071 131.4299 107.6572 130.446 121.8958 109.8232 125.5747 124.5742 169.6377 116.255 120.2807 89.1303 119.3146 108.3588 92.978 118.3448 126.4869 113.3106 100.5772 117.4511 123.9717 103.4203 98.1676 108.4416 111.1353 110.478 105.716 106.9935 112.0435 110.5296 110.7538 111.3871 103.757 107.2496 111.5497 112.2055 107.5747 119.9354 115.4501 108.0788 122.7656 116.9293 116.5617 124.0134 119.0361 116.2221 96.7971 106.4054 111.5469 111.8632 109.5347 109.8488 107.6362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 5 5 15 15 2 2 15 15 2 2 2 5 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 15 15 11 11 11 12 12 12 13 13 13 10 10 14 14 1 1 10 10 24 24 1 1 10 10 22 22 18 18 18 19 19 19 22 22 22 17 17 18 18 19 19 16 16 20 20 21 21 13 28 13 27 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 26 26 26 26 27 27 2 2 2 2 5 5 5 5 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 9 9 28 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 26 26 26 26 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 27 27 28 28 29 29 3 6 3 6 4 9 4 9 10 22 24 10 22 24 4 7 4 7 5 8 5 8 1 9 1 9 28 28 26 14 26 14 26 14 26 1 22 24 1 22 24 1 22 24 27 28 27 28 16 23 16 23 16 23 17 25 17 25 17 25 20 21 24 20 21 24 20 21 24 15 23 15 23 15 23 15 25 15 25 15 25 29 29 9 9 30 31 0.3459 -177.0844 176.7454 -0.6849 -0.4671 -178.6133 -176.0051 5.8486 127.3884 16.0997 -125.1487 -57.4971 -168.7857 49.9658 -0.0919 179.8803 177.0849 -2.9429 -0.1947 179.4443 179.8364 -0.5246 0.4202 178.5891 -179.2562 -1.0873 18.4745 -159.4074 3.7747 174.3694 -22.2511 18.1134 -178.5071 -94.8985 68.481 156.4534 -81.7652 29.5069 -86.0881 35.6934 146.9655 36.1759 157.9574 -90.7705 25.6188 -147.1352 -170.2903 16.9556 -157.3072 68.0609 93.0223 -41.6096 -10.4827 -145.1146 167.5117 -51.5332 -83.8064 57.1487 23.3526 164.3077 20.8177 -98.4553 140.6308 139.4276 20.1546 -100.7593 -100.9707 139.7564 18.8424 -5.4675 131.4562 -126.6693 10.2545 114.1002 -108.976 -25.7246 -169.2743 93.5451 -50.0046 -146.086 70.3643 -179.7536 -6.6214 47.0919 -125.4943 179.7727 -60.8202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 320 A 304 A 304 512 320 60 59 1155.6047704144 32 32 32 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 -0.0258211359 0.000000 1.347088 0.000000 2.239111 1.373280 0.000000 2.216567 2.178961 1.364110 0.000000 1.337327 2.147132 2.208279 1.371425 0.000000 2.059454 1.015369 2.156847 3.172009 3.108676 0.000000 3.267088 2.165555 1.085101 2.235429 3.276671 2.600024 0.000000 3.241177 3.248417 2.227411 1.085765 2.152497 4.223455 2.786534 0.000000 2.163724 3.206216 3.258986 2.185081 1.092433 4.127279 4.301052 2.565198 0.000000 3.217290 4.286850 5.185035 4.862807 3.675153 4.611003 6.162544 5.606238 3.526762 0.000000 3.819623 4.941388 5.953456 5.648656 4.370960 5.166177 6.949210 6.416105 4.147625 1.092205 0.000000 3.641658 4.454140 5.356433 5.214008 4.207354 4.652546 6.228685 5.981071 4.236943 1.093941 1.856531 0.000000 3.029946 4.211539 4.787384 4.127449 2.944204 4.816590 5.813530 4.671621 2.491952 1.398565 2.165493 2.156578 0.000000 3.060330 4.028468 4.358268 3.655419 2.743805 4.723187 5.311616 4.089047 2.415693 2.145821 3.117186 2.471909 1.093682 0.000000 1.594698 2.534043 3.735333 3.797652 2.709923 2.683099 4.677851 4.787381 3.110057 2.516828 2.728350 3.043928 2.942134 3.442919 0.000000 3.811174 4.265117 5.623419 6.001862 5.035544 3.846898 6.360937 7.041161 5.435688 3.802113 3.458447 4.043425 4.800521 5.458949 2.355035 0.000000 3.857484 4.698486 5.940630 5.989013 4.819760 4.583644 6.829448 6.925778 4.931674 3.515624 2.901419 4.133595 4.313419 5.180112 2.329509 1.545912 0.000000 4.634502 5.069897 6.436523 6.832997 5.852982 4.600119 7.147087 7.871854 6.211434 3.975809 3.537340 4.013190 5.180021 5.848362 3.165501 1.100903 2.197531 0.000000 4.330734 4.554384 5.887401 6.412221 5.579904 3.987104 6.509886 7.463620 6.078625 4.858859 4.536025 5.096984 5.769348 6.383609 3.067925 1.104603 2.191986 1.772837 0.000000 4.437431 5.403742 6.622505 6.552012 5.292773 5.353982 7.558796 7.442580 5.242096 3.184992 2.307669 3.802925 4.118628 5.086338 2.892820 2.197799 1.107665 2.364933 3.029346 0.000000 4.652908 5.426524 6.630841 6.688322 5.559216 5.272177 7.482749 7.597926 5.646304 4.567504 3.883434 5.225956 5.270653 6.163189 3.242363 2.201508 1.101970 2.813329 2.361912 1.779093 0.000000 2.606024 2.934081 4.298679 4.750868 3.905470 2.553630 5.033849 5.812500 4.473979 3.184942 3.286327 3.305080 4.021739 4.446975 1.453176 1.465683 2.401156 2.138083 2.122242 3.012292 3.278946 0.000000 3.016015 3.164180 4.471494 5.010216 4.273312 2.711618 5.120625 6.060177 4.878758 3.164598 3.427091 2.940461 4.126055 4.404862 2.145101 2.108350 3.197796 2.322380 2.784227 3.576585 4.132848 1.011381 0.000000 2.666701 3.691466 4.787902 4.663355 3.460700 3.845802 5.751436 5.548723 3.543249 3.063097 2.793721 3.861074 3.433172 4.213352 1.424568 2.360222 1.453352 3.244313 2.966165 2.126443 2.130051 2.334706 3.215380 0.000000 3.044709 4.233256 5.143500 4.750849 3.464920 4.575127 6.165674 5.495087 3.244354 3.171421 2.847250 4.145889 3.230169 4.095598 2.147606 3.305011 2.113507 4.098908 3.915573 2.460671 2.579730 3.285520 4.096948 1.011498 0.000000 3.346252 4.649449 5.093069 4.191165 2.935496 5.362378 6.165415 4.578938 2.083706 2.506023 2.821233 3.468516 1.407956 2.096943 3.333466 5.257754 4.410984 5.800078 6.126107 4.279973 5.167431 4.663102 5.027211 3.339930 2.751862 0.000000 4.151129 5.498201 6.118771 5.309195 3.985118 6.081433 7.203849 5.752805 3.195007 2.899239 2.670183 3.969430 2.360042 3.306570 3.668499 5.115844 3.956772 5.603508 5.968051 3.649416 4.540786 4.907116 5.397578 3.153471 2.348625 1.366371 0.000000 3.461129 4.646064 4.767919 3.634579 2.595447 5.507179 5.800837 3.773098 1.513383 3.609203 4.034317 4.483286 2.360613 2.566268 3.925604 6.063752 5.243109 6.740037 6.813966 5.296769 5.901758 5.344623 5.762945 3.971176 3.336197 1.264347 2.267716 0.000000 4.986815 6.301468 6.785015 5.856926 4.630569 6.938149 7.852896 6.149261 3.736998 4.290604 4.011878 5.368003 3.635855 4.448299 4.643250 6.036386 4.710220 6.624986 6.746746 4.513547 5.022230 5.941195 6.559862 3.869431 2.884419 2.356043 1.408345 2.610677 0.000000 5.733496 7.046103 7.654233 6.817339 5.551253 7.582415 8.722759 7.175703 4.734229 4.767073 4.245639 5.835579 4.375376 5.297926 5.130947 6.131488 4.680011 6.637737 6.807587 4.357569 4.822663 6.291862 6.945344 4.139896 3.177129 3.253442 2.015344 3.686058 1.097694 0.000000 5.633422 6.930295 7.249820 6.179113 5.058447 7.656425 8.301592 6.296220 4.041241 4.870930 4.722795 5.895134 3.996869 4.646983 5.493447 7.041052 5.764616 7.604079 7.785771 5.522086 6.117977 6.835809 7.384440 4.872247 3.908464 2.677024 2.082003 2.654708 1.101047 1.795969 0.000000 4.639071 5.874749 6.278956 5.359891 4.224756 6.532603 7.312372 5.632809 3.406829 4.691062 4.502861 5.772134 3.995228 4.707418 4.466155 5.958487 4.665900 6.698447 6.532058 4.726689 4.873248 5.814126 6.534746 3.644978 2.656088 2.675050 2.086610 2.558066 1.102061 1.800269 1.778231 0.000000 C9H16BN4O2(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 0 206.93290000000002 AuxInfo=1/0/N:3,4,16,17,1,15,2,5,22,24;10,29,13,26,28,27/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:32nC3NC3C3NHHHHC3HHC3HBCCHHHHNHNHC3OO1CHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s1;;s16;s16;s16;s17;s17;s15s16;s22;s15s17;s24;s13;s26;s26;s27;s29;s29;s29;/rC:-1.3707,-.5272,-.1224;-2.7096,-.6692,-.1669;-3.0549,-1.9898,-.3179;-1.8746,-2.6717,-.3686;-.86,-1.7563,-.2527;-3.3181,.1428,-.1312;-4.0837,-2.3299,-.3753;-1.6791,-3.7347,-.4726;.203,-2.0077,-.2376;.7506,.6888,1.9686;1.3465,1.5284,1.604;.1604,.8703,2.8716;1.099,-.6227,1.6303;.5383,-1.4432,2.0872;-.759,.9425,-.0293;-1.0819,3.273,-.1339;.2956,2.8987,-.7275;-.9792,4.023,.6653;-1.7301,3.7159,-.911;1.1096,3.1509,-.0199;.4932,3.4483,-1.662;-1.6556,2.0179,.3599;-2.027,2.05,1.3;.2009,1.4646,-.9433;1.0573,.9786,-1.1747;1.8742,-1.0247,.5259;2.7561,-.1056,.0314;1.7064,-2.1116,-.0979;3.5239,-.5133,-1.0765;4.1648,.3381,-1.3398;4.1512,-1.3854,-.8349;2.891,-.7853,-1.9368; 0.5957334 0.5221891 0.3332950 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= 319 319 319 319 319 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -746.129125181972 -746.129125182 1 0.7573 7.385921146219e+02 -4.048417723112e+03 1.408117534029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145515098 LenY= 3145412257 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. 0.7573 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9649 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.94D-14 1.01D-09 XBig12= 1.53D+02 4.90D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.94D-14 1.01D-09 XBig12= 1.81D+01 1.07D+00. 96 vectors produced by pass 2 Test12= 2.94D-14 1.01D-09 XBig12= 5.17D-01 1.17D-01. 96 vectors produced by pass 3 Test12= 2.94D-14 1.01D-09 XBig12= 1.11D-02 2.03D-02. 96 vectors produced by pass 4 Test12= 2.94D-14 1.01D-09 XBig12= 1.62D-04 1.99D-03. 96 vectors produced by pass 5 Test12= 2.94D-14 1.01D-09 XBig12= 1.80D-06 1.18D-04. 96 vectors produced by pass 6 Test12= 2.94D-14 1.01D-09 XBig12= 1.70D-08 8.78D-06. 60 vectors produced by pass 7 Test12= 2.94D-14 1.01D-09 XBig12= 1.48D-10 7.75D-07. 9 vectors produced by pass 8 Test12= 2.94D-14 1.01D-09 XBig12= 1.34D-12 8.88D-08. 3 vectors produced by pass 9 Test12= 2.94D-14 1.01D-09 XBig12= 1.12D-14 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.15D-15 Solved reduced A of dimension 744 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.580 -4.804 165.497 1.107 5.544 115.397 169.366 -5.850 172.500 -3.607 9.910 131.935 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 C N C C N H H H H C H H C H B C C H H H H N H N H C O O C H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 11 13 13 1 1 1 1 14 1 14 1 13 17 17 13 1 1 1 -0.00109 0.00212 -0.00132 0.00198 -0.00722 0.00004 0.00006 -0.00005 0.00199 0.07681 -0.00405 -0.00310 -0.00700 -0.00106 0.00636 -0.00116 -0.00073 0.00003 0.00060 0.00011 0.00002 0.01420 0.00054 0.00781 -0.00014 0.02981 0.02130 0.05175 -0.00278 -0.00009 0.00158 0.00106 -1.22773 0.68543 -1.48048 2.22248 -2.33197 0.18544 0.28119 -0.22471 8.89143 86.34357 -18.10009 -13.86102 -7.86977 -4.73920 9.12331 -1.30458 -0.81696 0.14207 2.69742 0.48096 0.07249 4.58911 2.40726 2.52456 -0.61086 33.50871 -12.90976 -31.37272 -3.12707 -0.39184 7.07944 4.74734 -0.43808 0.24458 -0.52827 0.79304 -0.83211 0.06617 0.10034 -0.08018 3.17268 30.80953 -6.45856 -4.94596 -2.80813 -1.69107 3.25542 -0.46551 -0.29151 0.05069 0.96251 0.17162 0.02587 1.63751 0.85897 0.90083 -0.21797 11.95674 -4.60652 -11.19457 -1.11582 -0.13982 2.52612 1.69397 -0.40953 0.22863 -0.49383 0.74134 -0.77786 0.06186 0.09380 -0.07495 2.96586 28.80112 -6.03754 -4.62354 -2.62507 -1.58083 3.04321 -0.43516 -0.27251 0.04739 0.89976 0.16043 0.02418 1.53076 0.80298 0.84210 -0.20376 11.17730 -4.30623 -10.46481 -1.04308 -0.13070 2.36145 1.58354 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 -0.007958 -0.007955 0.003983 -0.002907 0.002726 0.002262 0.000672 -0.000023 0.010803 0.145490 0.002279 0.007681 0.047755 -0.001116 -0.003858 -0.001664 -0.002283 -0.001197 -0.000530 -0.002165 -0.001408 0.038649 0.004652 -0.012746 -0.001602 0.094168 0.020675 0.133457 0.001002 0.001413 0.002981 -0.001394 -0.001341 -0.010908 0.002416 -0.003559 0.003594 -0.000717 0.000049 0.001065 -0.004515 -0.217307 0.005450 -0.030419 -0.069456 0.000166 -0.016911 0.002967 0.002974 0.002931 0.001046 0.003361 0.001295 -0.034070 -0.004332 -0.030400 -0.001989 -0.075868 -0.046618 -0.047279 -0.002690 -0.001820 -0.002299 -0.002393 0.009299 0.018863 -0.006399 0.006466 -0.006320 -0.001544 -0.000721 -0.001043 -0.006289 0.071817 -0.007730 0.022737 0.021701 0.000950 0.020769 -0.001302 -0.000690 -0.001734 -0.000516 -0.001197 0.000113 -0.004579 -0.000319 0.043146 0.003591 -0.018301 0.025943 -0.086178 0.001688 0.000407 -0.000682 0.003786 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 0.003163 0.001086 0.001203 0.001918 0.000224 -0.000482 0.000602 0.001313 0.002223 -0.031625 0.022440 -0.005909 -0.033917 0.006085 -0.009026 -0.001484 -0.001518 -0.001292 -0.001061 0.001498 0.000054 -0.026489 -0.005046 -0.000598 -0.003619 -0.136680 -0.107495 -0.295819 0.000581 0.001143 -0.000958 0.000231 0.000496 0.000126 0.000859 -0.000846 0.013071 0.001371 0.000374 0.000465 0.001285 0.321991 0.002906 -0.013632 0.109449 -0.006210 0.025958 0.000671 -0.000636 0.000481 0.000788 -0.000758 -0.000056 0.054578 -0.004422 0.036948 -0.001835 0.171534 0.130096 0.262978 -0.005542 -0.003205 -0.003850 -0.003374 -0.016791 0.001895 0.001761 -0.001406 -0.006203 0.000054 0.000274 0.000726 0.006779 -0.025168 -0.016552 0.006964 -0.015517 -0.011803 -0.011563 -0.002756 -0.002910 -0.000622 -0.001539 -0.002708 -0.002095 -0.016565 0.000439 -0.001944 -0.002906 -0.088612 -0.102102 -0.203569 0.000312 -0.001099 0.000855 -0.000181 -0.3856 0.7535 0.5324 0.9213 0.2833 0.2664 -0.0499 -0.5933 0.8035 -0.0148 -0.0068 0.0217 -1.989 -0.918 2.907 -0.71 -0.328 1.037 -0.664 -0.306 0.97 1 C 13 -0.3008 0.9519 -0.0584 0.9537 0.2997 -0.026 0.0072 0.0635 0.998 -0.0114 -0.0076 0.019 -0.438 -0.294 0.732 -0.156 -0.105 0.261 -0.146 -0.098 0.244 2 N 14 -0.0582 -0.1806 0.9818 -0.5345 0.8363 0.1221 0.8432 0.5177 0.1452 -0.0068 0.0019 0.0049 -0.909 0.256 0.653 -0.324 0.091 0.233 -0.303 0.085 0.218 3 C 13 -0.6299 0.7752 0.0477 0.7679 0.6124 0.1877 -0.1162 -0.1549 0.9811 -0.0052 -0.0016 0.0068 -0.698 -0.213 0.911 -0.249 -0.076 0.325 -0.233 -0.071 0.304 4 C 13 -0.5377 0.249 0.8056 0.4374 0.8992 0.014 0.7208 -0.3599 0.5924 -0.017 0.0036 0.0134 -0.654 0.139 0.515 -0.233 0.05 0.184 -0.218 0.046 0.172 5 N 14 -0.3172 -0.156 0.9354 0.0715 0.9796 0.1877 0.9457 -0.1264 0.2995 -0.002 -7.0E-4 0.0028 -1.077 -0.396 1.473 -0.384 -0.141 0.526 -0.359 -0.132 0.491 6 H 1 -0.1652 -0.1872 0.9683 -0.5388 0.8395 0.0704 0.8261 0.5101 0.2395 -8.0E-4 -3.0E-4 0.0012 -0.447 -0.168 0.615 -0.16 -0.06 0.219 -0.149 -0.056 0.205 7 H 1 -0.1085 -0.2384 0.9651 0.8376 -0.5448 -0.0405 0.5355 0.8039 0.2588 -0.0013 -9.0E-4 0.0022 -0.68 -0.48 1.16 -0.243 -0.171 0.414 -0.227 -0.16 0.387 8 H 1 0.0222 -0.6625 0.7487 -0.2437 0.7227 0.6468 0.9696 0.1968 0.1455 -0.0122 8.0E-4 0.0114 -6.536 0.428 6.108 -2.332 0.153 2.179 -2.18 0.143 2.037 9 H 1 0.303 0.9184 -0.2544 -0.5944 0.3908 0.7029 0.7449 -0.0617 0.6643 -0.2208 -0.2145 0.4352 -29.625 -28.78 58.405 -10.571 -10.269 20.84 -9.882 -9.6 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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) 0 2-A -746.1291252 0.75729 0. 0.750019 1.106E-9 1.982E-6 0.2651152 0.2809142 -745.848211 -745.8472668 -745.9080004 2.9175266,3.2642555,-6.1817821,-7.5121136,-6.37354,0.1865852 C01 [X(C9H16B1N4O2)] 2.3712465 -0.3074398 0.4768545 0.3222533 0.0380286 -0.0106293 -0.3891784 -0.0324668 -0.201549 -0.2017492 -0.0444891 0.010625 -0.5957713 0.009447 -0.0757856 -0.1730274 -0.2559579 0.0323555 0.0765607 0.0201213 -0.1676686 0.0624205 -0.0056426 -0.0047743 0.2593508 0.0321498 0.0007322 -0.0187075 -0.0146807 -0.0983118 0.0358218 0.0725858 -0.0507644 -0.0294031 0.0870575 0.0125001 0.0081836 -0.0036553 -0.0766973 -0.4999078 0.0533721 0.09048 0.1062044 -0.191436 0.0311168 0.129067 -0.0373325 -0.074334 0.3287285 0.0218599 -0.0022151 -0.0238621 0.3033331 0.0114435 -0.0317984 0.0049827 0.2397043 0.0662298 0.0247289 0.0031012 0.0176207 0.0879951 0.0072143 0.0156953 0.000699 0.1798708 0.092451 -0.0201833 0.0046922 0.0084108 0.0635772 0.008144 0.012092 0.0007067 0.1644636 0.9276203 -0.4831393 0.123801 -0.0075515 0.210883 -0.0148073 -0.00822 0.0219956 0.1385649 -0.6214072 -0.2851243 -0.0445834 0.3194081 -0.1937141 0.3719696 -0.7313687 -0.2173377 -0.2256528 0.0888552 0.1192006 0.0394481 0.0351445 -0.0661389 0.0044545 0.068858 0.0166763 0.012968 0.0803672 0.0093387 0.0665612 0.0086172 0.0236543 0.0223663 0.0895113 0.060592 -0.1113169 -0.3382606 -0.0515967 -0.2229917 0.0342262 0.0657803 -0.2116647 0.473636 0.1949869 -0.327249 0.0959435 0.0608449 0.0923086 0.0041364 -0.0792435 -0.0795707 0.0728682 -0.0221702 0.06859 1.3333589 0.2317945 -0.0594338 0.3325167 1.2015309 0.2886969 0.7583734 0.5042492 1.0027162 0.1264861 -0.0402167 0.0283708 0.1856114 0.5817389 0.1171671 0.122217 0.2600765 0.2956748 0.1798084 0.1355002 0.1092217 0.0252455 0.6408031 0.1343778 0.0603875 -0.0216203 0.2695084 0.0493459 0.0199361 -0.0066308 -0.0430541 -0.1283336 0.0478503 0.0369133 0.1110279 -0.0469797 -0.0852216 -0.0662853 -0.0764959 -0.0841428 -0.0636427 -0.0544337 -0.1402334 -0.1322477 -0.0760181 -0.0959563 0.0568381 -0.0561375 0.0298209 -0.0909152 -0.0036541 -0.0693413 0.1265136 -0.0189243 0.041772 -0.0059983 0.0014111 -0.0118861 -0.086719 -0.1013507 0.0217331 -0.1445745 -0.1145357 -1.3527155 -0.2720979 0.0334167 -0.3831391 -0.9914017 -0.1289921 -0.1678525 -0.1867411 -0.4048874 0.3934721 0.0810414 -0.0094878 -0.0503708 0.112955 -0.0214601 0.037314 -0.0444608 0.1016739 -0.4443624 -0.0351071 0.1192493 -0.0541213 -0.9694231 -0.2227581 -0.233965 -0.3799282 -0.9888812 0.1703813 0.0214903 0.0679057 -0.0223891 0.0813714 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AuxInfo=1/0/N:3,4,16,17,1,15,2,5,22,24;10,29,13,26,28,27/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:32nC3NC3C3NHHHHC3HHC3HBCCHHHHNHNHC3OO1CHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s1;;s16;s16;s16;s17;s17;s15s16;s22;s15s17;s24;s13;s26;s26;s27;s29;s29;s29;/rC:1.4902,-.7871,.2879;2.775,-1.1901,.2503;2.8593,-2.5582,.3344;1.5714,-2.9977,.4287;.7535,-1.8971,.4038;3.5297,-.5121,.2084;3.802,-3.0954,.3205;1.1749,-4.0055,.506;-.3377,-1.9347,.4408;-.4492,.9154,-1.6334;-.8485,1.8377,-1.2057;.1199,1.0193,-2.5619;-1.033,-.3168,-1.3223;-.669,-1.2092,-1.8394;1.1775,.7767,.2821;1.9598,2.9916,.4504;.5665,2.8672,1.1086;1.9682,3.7832,-.3146;2.7204,3.2629,1.2041;-.2154,3.3059,.4582;.528,3.4012,2.0717;2.2488,1.6726,-.1196;2.5723,1.6747,-1.0779;.3862,1.4338,1.2676;-.537,1.1147,1.5305;-1.817,-.6098,-.1901;-2.4741,.4404,.3864;-1.8369,-1.736,.3842;-3.2518,.1402,1.5216;-3.6978,1.0876,1.8511;-4.0503,-.5802,1.2857;-2.6435,-.2896,2.3338; Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C9H16BN4O2)] 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 0 206.93290000000002 AuxInfo=1/0/N:3,4,16,17,1,15,2,5,22,24;10,29,13,26,28,27/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:32nC3NC3C3NHHHHC3HHC3HBCCHHHHNHNHC3OO1CHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s1;;s16;s16;s16;s17;s17;s15s16;s22;s15s17;s24;s13;s26;s26;s27;s29;s29;s29;/rC:1.4902,-.7871,.2879;2.775,-1.1901,.2503;2.8593,-2.5582,.3344;1.5714,-2.9977,.4287;.7535,-1.8971,.4038;3.5297,-.5121,.2084;3.802,-3.0954,.3205;1.1749,-4.0055,.506;-.3377,-1.9347,.4408;-.4492,.9154,-1.6334;-.8485,1.8377,-1.2057;.1199,1.0193,-2.5619;-1.033,-.3168,-1.3223;-.669,-1.2092,-1.8394;1.1775,.7766,.2821;1.9598,2.9916,.4504;.5665,2.8672,1.1086;1.9682,3.7832,-.3146;2.7204,3.2629,1.2041;-.2154,3.3059,.4582;.528,3.4012,2.0717;2.2488,1.6726,-.1196;2.5723,1.6747,-1.0779;.3862,1.4338,1.2676;-.537,1.1147,1.5305;-1.817,-.6098,-.1901;-2.4741,.4404,.3864;-1.8369,-1.736,.3842;-3.2518,.1402,1.5216;-3.6978,1.0876,1.8511;-4.0503,-.5802,1.2857;-2.6435,-.2896,2.3338; chk=87_COOME_TS.chk Mem=24000MB 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 12 14 12 12 14 1 1 1 1 12 1 1 12 1 11 12 12 1 1 1 1 14 1 14 1 12 16 16 12 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 3 0 0 1 1 1 1 2 1 2 1 0 0 0 0 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "87_COOME_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 816 A 720 A 720 1088 816 60 59 1155.6047704144 32 32 32 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 -0.0258211359 0.000000 1.347088 0.000000 2.239111 1.373280 0.000000 2.216567 2.178961 1.364110 0.000000 1.337327 2.147132 2.208279 1.371425 0.000000 2.059454 1.015369 2.156847 3.172009 3.108676 0.000000 3.267088 2.165555 1.085101 2.235429 3.276671 2.600024 0.000000 3.241177 3.248417 2.227411 1.085765 2.152497 4.223455 2.786534 0.000000 2.163724 3.206216 3.258986 2.185081 1.092433 4.127279 4.301052 2.565198 0.000000 3.217290 4.286850 5.185035 4.862807 3.675153 4.611003 6.162544 5.606238 3.526762 0.000000 3.819623 4.941388 5.953456 5.648656 4.370960 5.166177 6.949210 6.416105 4.147625 1.092205 0.000000 3.641658 4.454140 5.356433 5.214008 4.207354 4.652546 6.228685 5.981071 4.236943 1.093941 1.856531 0.000000 3.029946 4.211539 4.787384 4.127449 2.944204 4.816590 5.813530 4.671621 2.491952 1.398565 2.165493 2.156578 0.000000 3.060330 4.028468 4.358268 3.655419 2.743805 4.723187 5.311616 4.089047 2.415693 2.145821 3.117186 2.471909 1.093682 0.000000 1.594698 2.534043 3.735333 3.797652 2.709923 2.683099 4.677851 4.787381 3.110057 2.516828 2.728350 3.043928 2.942134 3.442919 0.000000 3.811174 4.265117 5.623419 6.001862 5.035544 3.846898 6.360937 7.041161 5.435688 3.802113 3.458447 4.043425 4.800521 5.458949 2.355035 0.000000 3.857484 4.698486 5.940630 5.989013 4.819760 4.583644 6.829448 6.925778 4.931674 3.515624 2.901419 4.133595 4.313419 5.180112 2.329509 1.545912 0.000000 4.634502 5.069897 6.436523 6.832997 5.852982 4.600119 7.147087 7.871854 6.211434 3.975809 3.537340 4.013190 5.180021 5.848362 3.165501 1.100903 2.197531 0.000000 4.330734 4.554384 5.887401 6.412221 5.579904 3.987104 6.509886 7.463620 6.078625 4.858859 4.536025 5.096984 5.769348 6.383609 3.067925 1.104603 2.191986 1.772837 0.000000 4.437431 5.403742 6.622505 6.552012 5.292773 5.353982 7.558796 7.442580 5.242096 3.184992 2.307669 3.802925 4.118628 5.086338 2.892820 2.197799 1.107665 2.364933 3.029346 0.000000 4.652908 5.426524 6.630841 6.688322 5.559216 5.272177 7.482749 7.597926 5.646304 4.567504 3.883434 5.225956 5.270653 6.163189 3.242363 2.201508 1.101970 2.813329 2.361912 1.779093 0.000000 2.606024 2.934081 4.298679 4.750868 3.905470 2.553630 5.033849 5.812500 4.473979 3.184942 3.286327 3.305080 4.021739 4.446975 1.453176 1.465683 2.401156 2.138083 2.122242 3.012292 3.278946 0.000000 3.016015 3.164180 4.471494 5.010216 4.273312 2.711618 5.120625 6.060177 4.878758 3.164598 3.427091 2.940461 4.126055 4.404862 2.145101 2.108350 3.197796 2.322380 2.784227 3.576585 4.132848 1.011381 0.000000 2.666701 3.691466 4.787902 4.663355 3.460700 3.845802 5.751436 5.548723 3.543249 3.063097 2.793721 3.861074 3.433172 4.213352 1.424568 2.360222 1.453352 3.244313 2.966165 2.126443 2.130051 2.334706 3.215380 0.000000 3.044709 4.233256 5.143500 4.750849 3.464920 4.575127 6.165674 5.495087 3.244354 3.171421 2.847250 4.145889 3.230169 4.095598 2.147606 3.305011 2.113507 4.098908 3.915573 2.460671 2.579730 3.285520 4.096948 1.011498 0.000000 3.346252 4.649449 5.093069 4.191165 2.935496 5.362378 6.165415 4.578938 2.083706 2.506023 2.821233 3.468516 1.407956 2.096943 3.333466 5.257754 4.410984 5.800078 6.126107 4.279973 5.167431 4.663102 5.027211 3.339930 2.751862 0.000000 4.151129 5.498201 6.118771 5.309195 3.985118 6.081433 7.203849 5.752805 3.195007 2.899239 2.670183 3.969430 2.360042 3.306570 3.668499 5.115844 3.956772 5.603508 5.968051 3.649416 4.540786 4.907116 5.397578 3.153471 2.348625 1.366371 0.000000 3.461129 4.646064 4.767919 3.634579 2.595447 5.507179 5.800837 3.773098 1.513383 3.609203 4.034317 4.483286 2.360613 2.566268 3.925604 6.063752 5.243109 6.740037 6.813966 5.296769 5.901758 5.344623 5.762945 3.971176 3.336197 1.264347 2.267716 0.000000 4.986815 6.301468 6.785015 5.856926 4.630569 6.938149 7.852896 6.149261 3.736998 4.290604 4.011878 5.368003 3.635855 4.448299 4.643250 6.036386 4.710220 6.624986 6.746746 4.513547 5.022230 5.941195 6.559862 3.869431 2.884419 2.356043 1.408345 2.610677 0.000000 5.733496 7.046103 7.654233 6.817339 5.551253 7.582415 8.722759 7.175703 4.734229 4.767073 4.245639 5.835579 4.375376 5.297926 5.130947 6.131488 4.680011 6.637737 6.807587 4.357569 4.822663 6.291862 6.945344 4.139896 3.177129 3.253442 2.015344 3.686058 1.097694 0.000000 5.633422 6.930295 7.249820 6.179113 5.058447 7.656425 8.301592 6.296220 4.041241 4.870930 4.722795 5.895134 3.996869 4.646983 5.493447 7.041052 5.764616 7.604079 7.785771 5.522086 6.117977 6.835809 7.384440 4.872247 3.908464 2.677024 2.082003 2.654708 1.101047 1.795969 0.000000 4.639071 5.874749 6.278956 5.359891 4.224756 6.532603 7.312372 5.632809 3.406829 4.691062 4.502861 5.772134 3.995228 4.707418 4.466155 5.958487 4.665900 6.698447 6.532058 4.726689 4.873248 5.814126 6.534746 3.644978 2.656088 2.675050 2.086610 2.558066 1.102061 1.800269 1.778231 0.000000 C9H16BN4O2(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 0 206.93290000000002 AuxInfo=1/0/N:3,4,16,17,1,15,2,5,22,24;10,29,13,26,28,27/E:(1,2)(3,4)(7,8)(9,10);/CRV:1.3,2.3,5.3;1.3,3.3,4.3,5.1/rA:32nC3NC3C3NHHHHC3HHC3HBCCHHHHNHNHC3OO1CHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s1;;s16;s16;s16;s17;s17;s15s16;s22;s15s17;s24;s13;s26;s26;s27;s29;s29;s29;/rC:-1.3707,-.5272,-.1224;-2.7096,-.6692,-.1669;-3.0549,-1.9898,-.3179;-1.8746,-2.6717,-.3686;-.86,-1.7563,-.2527;-3.3181,.1428,-.1312;-4.0837,-2.3299,-.3753;-1.6791,-3.7347,-.4726;.203,-2.0077,-.2376;.7506,.6888,1.9686;1.3465,1.5284,1.604;.1604,.8703,2.8716;1.099,-.6227,1.6303;.5383,-1.4432,2.0872;-.759,.9425,-.0293;-1.0819,3.273,-.1339;.2956,2.8987,-.7275;-.9792,4.023,.6653;-1.7301,3.7159,-.911;1.1096,3.1509,-.0199;.4932,3.4483,-1.662;-1.6556,2.0179,.3599;-2.027,2.05,1.3;.2009,1.4646,-.9433;1.0573,.9786,-1.1747;1.8742,-1.0247,.5259;2.7561,-.1056,.0314;1.7064,-2.1116,-.0979;3.5239,-.5133,-1.0765;4.1648,.3381,-1.3398;4.1512,-1.3854,-.8349;2.891,-.7853,-1.9368; 0.5957334 0.5221891 0.3332950 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= 809 809 809 809 809 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -746.559363425327 -746.751658818210 -0.192295392883 -746.951269165671 -0.199610347461 -746.951593873301 -0.000324707630 -746.951654004393 -0.000060131092 -746.951665345382 -0.000011340989 -746.951666332383 -0.000000987001 -746.951666658012 -0.000000325630 -746.951666740838 -0.000000082826 -746.951666768018 -0.000000027180 -746.951666778009 -0.000000009991 -746.951666781171 -0.000000003163 -746.951666781968 -0.000000000797 -746.951666782230 -0.000000000261 -746.951666782314 -0.000000000085 -746.951666782323 -0.000000000009 -746.951666782 16 0.7582 7.431393064509e+02 -4.054292896714e+03 1.408622974202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144378714 LenY= 3143712042 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. 0.7582 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 C N C C N H H H H C H H C H B C C H H H H N H N H C O O C H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 11 13 13 1 1 1 1 14 1 14 1 13 17 17 13 1 1 1 -0.00213 0.00086 -0.00062 0.00103 -0.00584 0.00002 0.00006 -0.00004 0.00197 0.03207 -0.00385 -0.00279 -0.01530 -0.00089 0.00090 -0.00088 -0.00066 0.00003 0.00065 0.00011 0.00000 0.00824 0.00059 0.00310 -0.00012 0.00210 0.00975 0.01990 -0.00199 -0.00009 0.00157 0.00108 -2.39572 0.27688 -0.69943 1.16066 -1.88719 0.10759 0.27783 -0.18850 8.82156 36.04911 -17.18740 -12.45940 -17.19813 -3.97032 1.28434 -0.98634 -0.73936 0.11790 2.91756 0.47108 0.01868 2.66317 2.65949 1.00003 -0.53539 2.35935 -5.90793 -12.06229 -2.23937 -0.41758 7.03575 4.84158 -0.85485 0.09880 -0.24957 0.41415 -0.67340 0.03839 0.09914 -0.06726 3.14775 12.86322 -6.13289 -4.44582 -6.13672 -1.41671 0.45828 -0.35195 -0.26382 0.04207 1.04106 0.16809 0.00667 0.95028 0.94897 0.35684 -0.19104 0.84188 -2.10810 -4.30412 -0.79906 -0.14900 2.51053 1.72760 -0.79913 0.09236 -0.23330 0.38715 -0.62950 0.03589 0.09267 -0.06288 2.94256 12.02469 -5.73310 -4.15601 -5.73668 -1.32436 0.42841 -0.32901 -0.24662 0.03933 0.97319 0.15714 0.00623 0.88834 0.88711 0.33357 -0.17859 0.78700 -1.97067 -4.02355 -0.74697 -0.13929 2.34687 1.61498 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 -0.008236 -0.008280 0.004059 -0.003027 0.003427 0.002191 0.000681 -0.000024 0.010529 0.152367 0.002120 0.009709 0.046558 -0.001271 -0.003658 -0.001723 -0.002189 -0.001158 -0.000523 -0.002133 -0.001385 0.040472 0.004707 -0.013078 -0.001741 0.099864 0.022542 0.149256 0.000986 0.001412 0.002988 -0.001448 -0.000901 -0.011365 0.002450 -0.003648 0.004229 -0.000719 0.000061 0.001028 -0.004740 -0.228026 0.004568 -0.031201 -0.070862 -0.000733 -0.017220 0.003004 0.002857 0.002908 0.001062 0.003316 0.001279 -0.036105 -0.004435 -0.030705 -0.001931 -0.080045 -0.049861 -0.054950 -0.002774 -0.001844 -0.002307 -0.002365 0.009136 0.019644 -0.006509 0.006676 -0.007656 -0.001472 -0.000742 -0.001004 -0.005789 0.075660 -0.006689 0.021492 0.024304 0.002004 0.020878 -0.001281 -0.000669 -0.001749 -0.000538 -0.001182 0.000106 -0.004368 -0.000272 0.043783 0.003671 -0.019819 0.027319 -0.094306 0.001788 0.000432 -0.000681 0.003813 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 0.003408 0.001079 0.001180 0.001914 0.000319 -0.000497 0.000594 0.001311 0.002192 -0.033240 0.021764 -0.006096 -0.035345 0.005721 -0.009260 -0.001498 -0.001572 -0.001296 -0.001011 0.001459 0.000049 -0.028403 -0.004899 -0.000985 -0.003504 -0.146369 -0.115760 -0.303172 0.000594 0.001168 -0.000938 0.000251 0.000332 -0.000403 0.000888 -0.000829 0.012938 0.001356 0.000375 0.000440 0.000809 0.339235 0.004183 -0.012315 0.113085 -0.005803 0.026886 0.000718 -0.000668 0.000496 0.000780 -0.000789 -0.000058 0.058447 -0.004638 0.037259 -0.001828 0.182777 0.139916 0.268087 -0.005558 -0.003207 -0.003890 -0.003394 -0.017554 0.002070 0.001803 -0.001562 -0.006136 0.000041 0.000271 0.000751 0.006991 -0.026225 -0.016975 0.006918 -0.016257 -0.011857 -0.011901 -0.002848 -0.002855 -0.000605 -0.001556 -0.002681 -0.002076 -0.018072 0.000463 -0.002691 -0.002922 -0.096977 -0.109410 -0.203118 0.000424 -0.001110 0.000929 -0.000148 -0.3835 0.7481 0.5415 0.9217 0.2729 0.2757 -0.0585 -0.6048 0.7942 -0.0154 -0.0071 0.0225 -2.06 -0.956 3.017 -0.735 -0.341 1.076 -0.687 -0.319 1.006 1 C 13 -0.2961 0.9529 -0.0664 0.9551 0.2962 -0.0083 -0.0118 0.0659 0.9978 -0.0118 -0.0079 0.0198 -0.457 -0.306 0.763 -0.163 -0.109 0.272 -0.152 -0.102 0.255 2 N 14 -0.06 -0.1818 0.9815 -0.528 0.8402 0.1234 0.8471 0.5108 0.1464 -0.0069 0.002 0.0049 -0.926 0.265 0.661 -0.33 0.094 0.236 -0.309 0.088 0.22 3 C 13 -0.6283 0.7758 0.0577 0.7699 0.6094 0.1895 -0.1119 -0.1635 0.9802 -0.0053 -0.0017 0.007 -0.713 -0.23 0.943 -0.254 -0.082 0.337 -0.238 -0.077 0.315 4 C 13 -0.5131 0.2402 0.824 0.4346 0.9006 0.0081 0.7402 -0.3623 0.5665 -0.0175 0.0043 0.0132 -0.675 0.167 0.508 -0.241 0.06 0.181 -0.225 0.056 0.169 5 N 14 -0.3244 -0.162 0.9319 0.0748 0.9778 0.196 0.9429 -0.1333 0.3051 -0.002 -7.0E-4 0.0027 -1.041 -0.4 1.44 -0.371 -0.143 0.514 -0.347 -0.133 0.48 6 H 1 -0.1681 -0.1772 0.9697 -0.5351 0.8426 0.0612 0.8279 0.5086 0.2365 -9.0E-4 -3.0E-4 0.0012 -0.457 -0.158 0.615 -0.163 -0.056 0.22 -0.153 -0.053 0.205 7 H 1 -0.0159 -0.3047 0.9523 0.844 -0.5147 -0.1506 0.536 0.8014 0.2653 -0.0013 -9.0E-4 0.0022 -0.668 -0.481 1.149 -0.238 -0.172 0.41 -0.223 -0.161 0.383 8 H 1 0.0399 -0.6841 0.7283 -0.2249 0.704 0.6736 0.9736 0.1907 0.1258 -0.0123 0.0012 0.0111 -6.569 0.666 5.903 -2.344 0.238 2.106 -2.191 0.222 1.969 9 H 1 0.3622 0.8736 -0.3249 -0.5608 0.4827 0.6727 0.7445 -0.0615 0.6648 -0.2321 -0.226 0.458 -31.14 -30.321 61.461 -11.111 -10.819 21.931 -10.387 -10.114 20.501 10 C 13 -0.519 0.6298 0.5779 0.624 -0.1829 0.7597 0.5842 0.7549 -0.298 -0.0289 8.0E-4 0.0281 -15.443 0.445 14.999 -5.511 0.159 5.352 -5.151 0.148 5.003 11 H 1 0.1131 0.9885 -0.1007 0.8381 -0.0405 0.5441 -0.5337 0.1459 0.833 -0.0326 0.002 0.0306 -17.395 1.071 16.324 -6.207 0.382 5.825 -5.802 0.357 5.445 12 H 1 0.5661 0.6793 -0.4669 -0.3702 0.7156 0.5923 0.7365 -0.1624 0.6566 -0.0891 -0.066 0.1552 -11.962 -8.861 20.822 -4.268 -3.162 7.43 -3.99 -2.956 6.946 13 C 13 -0.0561 0.7579 0.6499 0.9059 -0.235 0.3523 -0.4197 -0.6085 0.6734 -0.0113 -0.005 0.0163 -6.041 -2.674 8.715 -2.156 -0.954 3.11 -2.015 -0.892 2.907 14 H 1 0.6786 0.6975 -0.2303 -0.51 0.6731 0.5356 0.5286 -0.246 0.8124 -0.0223 -0.0197 0.042 -3.818 -3.369 7.187 -1.362 -1.202 2.564 -1.274 -1.124 2.397 15 B 11 0.0451 0.4555 0.8891 0.9684 0.1984 -0.1508 -0.2451 0.8679 -0.4321 -0.0027 -0.0021 0.0048 -0.363 -0.287 0.65 -0.129 -0.103 0.232 -0.121 -0.096 0.217 16 C 13 0.7123 0.4195 0.5627 -0.6839 0.2342 0.691 -0.1581 0.877 -0.4537 -0.0036 -0.001 0.0046 -0.489 -0.131 0.62 -0.174 -0.047 0.221 -0.163 -0.044 0.207 17 C 13 -0.5315 -0.0356 0.8463 0.7975 0.3157 0.5141 -0.2855 0.9482 -0.1393 -0.002 -0.0014 0.0034 -1.086 -0.721 1.807 -0.388 -0.257 0.645 -0.362 -0.24 0.603 18 H 1 -0.2473 0.4268 0.8699 0.8898 0.4554 0.0295 -0.3836 0.7813 -0.4923 -0.0015 -0.001 0.0025 -0.813 -0.542 1.354 -0.29 -0.193 0.483 -0.271 -0.181 0.452 19 H 1 0.8194 0.0566 0.5704 -0.5261 0.4693 0.7092 0.2276 0.8812 -0.4143 -0.0026 -0.0024 0.005 -1.378 -1.265 2.643 -0.492 -0.451 0.943 -0.46 -0.422 0.881 20 H 1 0.2005 0.5884 0.7833 0.9795 -0.1348 -0.1495 0.0176 0.7973 -0.6034 -0.0015 -0.0014 0.0029 -0.783 -0.738 1.521 -0.28 -0.263 0.543 -0.261 -0.246 0.507 21 H 1 0.5168 0.7591 -0.3958 -0.3117 0.5974 0.7389 0.7974 -0.2585 0.5454 -0.046 -0.0436 0.0897 -1.775 -1.683 3.458 -0.633 -0.601 1.234 -0.592 -0.561 1.153 22 N 14 0.4604 0.8485 0.2608 0.2867 -0.4202 0.861 0.8402 -0.3216 -0.4367 -0.007 -0.002 0.009 -3.708 -1.09 4.798 -1.323 -0.389 1.712 -1.237 -0.363 1.6 23 H 1 0.8357 -0.3475 -0.4253 0.3244 0.9372 -0.1284 0.4432 -0.0306 0.8959 -0.0316 -0.0307 0.0623 -1.22 -1.183 2.403 -0.435 -0.422 0.857 -0.407 -0.395 0.802 24 N 14 0.6409 0.6991 0.317 0.765 -0.6161 -0.1878 -0.0641 -0.3629 0.9296 -0.0065 0.0015 0.0049 -3.451 0.816 2.635 -1.231 0.291 0.94 -1.151 0.272 0.879 25 H 1 0.591 0.7729 -0.231 -0.3152 0.4848 0.8158 0.7425 -0.4094 0.5302 -0.163 -0.1481 0.3111 -21.871 -19.869 41.741 -7.804 -7.09 14.894 -7.295 -6.628 13.923 26 C 13 0.4905 0.8576 0.1545 -0.608 0.2097 0.7657 0.6243 -0.4695 0.6243 -0.1358 -0.1137 0.2495 9.825 8.23 -18.055 3.506 2.937 -6.443 3.277 2.745 -6.023 27 O 17 0.1784 0.7813 0.5981 0.6752 0.3449 -0.652 0.7157 -0.5202 0.466 -0.2797 -0.2645 0.5442 20.237 19.138 -39.375 7.221 6.829 -14.05 6.75 6.384 -13.134 28 O 17 0.6768 -0.3885 0.6253 0.2782 0.9214 0.2714 -0.6816 -0.0097 0.7317 -0.0045 -0.0025 0.007 -0.603 -0.331 0.934 -0.215 -0.118 0.333 -0.201 -0.111 0.312 29 C 13 0.4544 0.518 0.7247 -0.5048 0.82 -0.2696 0.7339 0.2434 -0.6341 -0.0024 -0.0022 0.0046 -1.266 -1.173 2.438 -0.452 -0.418 0.87 -0.422 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON211 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-746.9516668 S2=0.758163 S2-1=0. 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