Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 59 60 314 (5D, 7F) def2SVP 96 96 C1[X(C11H18BN2O2)] C1[X(C11H18BN2O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 202.9409 0 2 AuxInfo=1/0/N:27,30,23,24,3,4,1,22,2,5;10,18,13,15,17,16/E:(1,2)(3,4)(5,6)(9,10);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;s22;s22;s23;s23;s23;s24;s24;s24s27;s27;s27;s30;s30;/rC:-1.5917,.1495,-.3572;-2.8775,-.0549,.061;-3.1958,-1.3977,.0702;-2.0885,-2.0567,-.3563;-1.1288,-1.1051,-.627;-3.4945,.7047,.3113;-4.1719,-1.769,.3654;-1.9053,-3.1182,-.4878;-.1481,-1.3248,-.8178;.4333,.7898,1.704;1.0416,1.6475,1.4117;-.388,.9783,2.3989;.863,-.4827,1.4681;.2669,-1.3422,1.7825;1.8821,-.7808,.4674;2.8904,.0978,.4296;1.8019,-1.7088,-.3255;3.8098,-.0382,-.6371;3.3123,.1291,-1.6047;4.5796,.7254,-.4779;4.2632,-1.0395,-.6448;-.811,1.4796,-.3783;-1.5772,2.8755,-.1868;-.1582,1.4763,-1.8433;-1.4232,3.3902,.778;-2.6706,2.7206,-.2786;-1.0717,3.7035,-1.3854;.9335,1.6516,-1.7695;-.278,.5488,-2.4305;-.8309,2.6911,-2.5136;-.1111,4.1805,-1.1208;-1.7552,4.5151,-1.685;-.2488,3.1179,-3.347;-1.8054,2.3837,-2.9333; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=81_COOME_TS.log chk=81_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 33 34 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 11 12 12 1 1 12 1 1 12 1 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 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 9 10 10 10 13 13 15 15 16 18 18 18 22 22 23 23 23 24 24 24 27 27 27 30 30 2 5 22 3 6 4 7 5 8 9 17 11 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 30 31 32 33 34 1.3675 1.3642 1.5424 1.38 1.0101 1.3573 1.0852 1.3784 1.0853 1.023 2.0475 1.0914 1.0923 1.3637 1.0922 1.459 1.3379 1.2232 1.4149 1.1007 1.096 1.0992 1.6039 1.6038 1.1043 1.1081 1.542 1.1081 1.1043 1.542 1.5348 1.1046 1.1025 1.1025 1.1046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 10 10 14 13 13 16 15 9 16 16 16 19 19 20 1 1 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 30 30 31 24 24 24 27 27 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 13 13 13 15 15 15 16 17 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 5 22 22 3 6 6 4 7 7 5 8 8 4 9 9 17 12 13 13 14 15 15 16 17 17 18 15 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 30 31 32 31 32 32 27 33 34 33 34 34 104.0082 127.5177 128.214 111.3683 122.5284 126.0975 106.3906 122.8314 130.7745 107.131 130.5996 122.2694 111.0862 124.0315 123.7757 155.2948 116.9874 120.7579 120.5384 120.8313 121.963 114.7046 114.3048 123.6244 121.9604 116.6071 94.3581 110.7563 106.2552 111.1533 109.833 108.5912 110.2417 120.47 102.515 107.777 116.3184 109.8656 102.585 105.9732 112.5288 109.5176 109.8678 116.3167 102.587 105.9697 109.5154 112.5321 105.5837 109.3115 113.7787 108.9342 112.5226 106.6401 105.5759 113.7799 109.3148 112.528 108.9328 106.6395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 22 22 2 2 22 22 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 10 10 14 14 13 17 13 16 15 15 15 1 1 1 24 24 24 1 1 1 23 23 23 22 22 22 25 25 25 26 26 26 22 22 22 28 28 28 29 29 29 23 23 23 31 31 31 32 32 32 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 13 13 13 13 15 15 15 15 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 2 2 2 2 5 5 5 5 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 9 9 17 13 13 13 13 15 15 15 15 16 16 17 17 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 3 6 3 6 4 9 4 9 23 24 23 24 4 7 4 7 5 8 5 8 1 9 1 9 17 17 15 14 15 14 15 16 17 16 17 18 18 9 9 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 30 31 32 30 31 32 30 31 32 27 33 34 27 33 34 27 33 34 24 33 34 24 33 34 24 33 34 0.9136 -178.2586 -173.5728 7.255 -1.2749 -169.6173 173.159 4.8166 -13.6033 -133.1709 173.211 53.6434 -0.2256 -179.6152 178.9106 -0.479 -0.5646 179.3711 178.7581 -1.3062 1.1844 169.5622 -178.7578 -10.38 79.9678 -86.9226 -45.9116 178.4508 -20.4417 13.8248 174.9323 40.4592 -135.7816 -157.3619 26.3972 -171.6984 4.6123 45.6256 -130.3358 63.3713 -177.3906 -57.4405 107.7678 -12.5738 -128.9744 -135.3178 104.3406 -12.06 -127.6258 -7.2882 115.9741 104.3028 -135.3597 -12.0973 32.2205 -84.8239 156.0995 157.9818 40.9374 -78.1391 -84.4297 158.5259 39.4494 32.2422 156.1231 -84.798 -84.4106 39.4704 158.5492 158.0047 -78.1144 40.9645 -41.9504 -166.617 75.3479 75.3488 -49.3178 -167.3528 -166.6176 68.7158 -49.3193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 330 A 314 A 526 330 1125.0330138294 34 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 29 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.57192 0.00073 0.00145 0.00279 0.00379 0.00553 0.00688 0.00738 0.01082 0.01219 0.01327 0.01473 0.01584 0.01692 0.01946 0.02114 0.02371 0.02817 0.03275 0.03635 0.03868 0.03944 0.04047 0.04139 0.04454 0.04842 0.05141 0.05206 0.05376 0.05865 0.05981 0.06229 0.06247 0.06483 0.06820 0.08225 0.08357 0.08462 0.08867 0.09351 0.09856 0.10182 0.10416 0.10594 0.10831 0.11053 0.12648 0.12684 0.13301 0.14950 0.16088 0.17016 0.18390 0.18967 0.19192 0.20162 0.21575 0.22455 0.23249 0.25064 0.25668 0.26364 0.27207 0.27850 0.28002 0.29476 0.30605 0.32035 0.32649 0.33019 0.33158 0.33425 0.33501 0.33701 0.33901 0.34230 0.34669 0.35517 0.36379 0.36620 0.36714 0.36955 0.38397 0.38507 0.39362 0.40357 0.43382 0.44351 0.45259 0.48241 0.49062 0.53989 0.57572 0.59603 0.84336 1.14721 2.874190330e-10 0.00000000e+00 Linear search 1 2 0.00012639 0.00000005 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 2.58153 2.57355 2.89951 2.60799 1.90932 2.56577 2.05076 2.60498 2.05086 1.93754 3.75263 2.06253 2.06426 2.57887 2.06426 2.75841 2.52841 2.31190 2.67639 2.07998 2.07084 2.07719 3.03707 3.04075 2.08550 2.09647 2.91073 2.08497 2.08486 2.91730 2.89895 2.08768 2.08292 2.08314 2.08718 1.81958 2.22118 2.23856 1.94148 2.13796 2.20356 1.85669 2.14407 2.28238 1.87003 2.27851 2.13464 1.93684 2.15997 2.16908 2.72008 2.03815 2.11154 2.10018 2.10173 2.13416 1.99725 2.00173 2.15341 2.12657 2.03215 1.70052 1.93073 1.85426 1.93862 1.92011 1.89582 1.92436 2.14421 2.16572 1.87949 2.02992 1.92177 1.78615 1.85243 1.96667 1.90564 1.95261 2.00512 1.78650 1.85028 1.90606 1.96388 1.83823 1.90791 1.98606 1.90370 1.96671 1.86036 1.84472 1.98124 1.91325 1.96380 1.89986 1.86022 0.01020 -3.11135 -3.04267 0.11897 -0.01637 -2.96632 3.03529 0.08534 -0.08122 -2.71479 -3.11323 0.53639 -0.00038 -3.13342 3.12024 -0.01280 -0.00962 3.13046 3.12248 -0.02062 0.01671 2.96546 -3.12353 -0.17477 1.31198 -1.61268 -0.68577 3.11599 -0.37888 0.25763 3.04594 0.77508 -2.30902 -2.70039 0.49871 -2.99476 0.09032 0.72648 -2.35361 1.08230 -3.11741 -1.02446 1.18384 -0.92348 -2.94801 -2.39435 1.78150 -0.24302 -1.73261 0.37796 2.51196 1.85228 -2.32034 -0.18634 0.59082 -1.45243 2.75336 2.78414 0.74089 -1.33650 -1.44534 2.79460 0.71720 0.55625 2.71672 -1.48864 -1.51552 0.64496 2.72278 2.71807 -1.40464 0.67318 -0.74844 -2.91986 1.30546 1.29768 -0.87374 -2.93161 -2.92318 1.18858 -0.86928 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 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0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 2.58154 2.57355 2.89949 2.60799 1.90932 2.56577 2.05076 2.60498 2.05086 1.93754 3.75258 2.06253 2.06426 2.57886 2.06426 2.75842 2.52840 2.31190 2.67639 2.07997 2.07084 2.07719 3.03707 3.04078 2.08550 2.09648 2.91072 2.08497 2.08486 2.91729 2.89893 2.08768 2.08292 2.08314 2.08718 1.81958 2.22119 2.23855 1.94147 2.13796 2.20356 1.85670 2.14407 2.28238 1.87004 2.27851 2.13464 1.93684 2.15993 2.16912 2.72022 2.03815 2.11155 2.10019 2.10172 2.13415 1.99725 2.00173 2.15341 2.12657 2.03215 1.70057 1.93074 1.85426 1.93862 1.92011 1.89582 1.92436 2.14428 2.16569 1.87946 2.02990 1.92176 1.78618 1.85243 1.96666 1.90565 1.95262 2.00512 1.78651 1.85027 1.90606 1.96387 1.83823 1.90791 1.98606 1.90370 1.96671 1.86036 1.84472 1.98123 1.91326 1.96379 1.89986 1.86023 0.01019 -3.11134 -3.04270 0.11896 -0.01637 -2.96632 3.03532 0.08536 -0.08115 -2.71472 -3.11318 0.53643 -0.00037 -3.13343 3.12024 -0.01281 -0.00962 3.13045 3.12249 -0.02062 0.01671 2.96546 -3.12352 -0.17477 1.31168 -1.61298 -0.68541 3.11605 -0.37886 0.25764 3.04592 0.77517 -2.30892 -2.70032 0.49877 -2.99472 0.09036 0.72632 -2.35377 1.08219 -3.11752 -1.02457 1.18387 -0.92343 -2.94799 -2.39433 1.78156 -0.24299 -1.73259 0.37797 2.51197 1.85226 -2.32036 -0.18636 0.59080 -1.45245 2.75334 2.78411 0.74086 -1.33653 -1.44538 2.79456 0.71717 0.55626 2.71673 -1.48864 -1.51552 0.64495 2.72276 2.71808 -1.40464 0.67318 -0.74842 -2.91983 1.30549 1.29770 -0.87371 -2.93158 -2.92316 1.18861 -0.86926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000486 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.728384e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 9 10 10 10 13 13 15 15 16 18 18 18 22 22 23 23 23 24 24 24 27 27 27 30 30 2 5 22 3 6 4 7 5 8 9 17 11 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 30 31 32 33 34 1.3661 1.3619 1.5344 1.3801 1.0104 1.3577 1.0852 1.3785 1.0853 1.0253 1.9858 1.0914 1.0924 1.3647 1.0924 1.4597 1.338 1.2234 1.4163 1.1007 1.0958 1.0992 1.6071 1.6091 1.1036 1.1094 1.5403 1.1033 1.1033 1.5438 1.5341 1.1048 1.1022 1.1024 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 10 14 13 13 16 15 9 16 16 16 19 19 20 1 1 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 30 30 31 24 24 24 27 27 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 13 13 13 15 15 15 16 17 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 5 22 22 3 6 6 4 7 7 5 8 8 4 9 9 17 12 13 13 14 15 15 16 17 17 18 15 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 30 31 32 31 32 32 27 33 34 33 34 34 104.254 127.2644 128.2599 111.2384 122.4959 126.2545 106.3808 122.8461 130.7709 107.1451 130.5491 122.3057 110.9727 123.7571 124.2789 155.8493 116.7773 120.9824 120.3317 120.4203 122.2781 114.4342 114.6909 123.3812 121.8433 116.4337 97.4328 110.6229 106.2411 111.0747 110.014 108.6222 110.2579 122.8544 124.0865 107.6869 116.3057 110.1093 102.3388 106.1365 112.682 109.1852 111.8764 114.8851 102.3589 106.0131 109.2092 112.5221 105.3227 109.3154 113.7929 109.0738 112.6841 106.5908 105.6945 113.5166 109.6212 112.5172 108.8538 106.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 22 22 2 2 22 22 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 10 10 14 14 13 17 13 16 15 15 15 1 1 1 24 24 24 1 1 1 23 23 23 22 22 22 25 25 25 26 26 26 22 22 22 28 28 28 29 29 29 23 23 23 31 31 31 32 32 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 13 13 13 13 15 15 15 15 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 2 2 2 2 5 5 5 5 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 9 9 17 13 13 13 13 15 15 15 15 16 16 17 17 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 3 6 3 6 4 9 4 9 23 24 23 24 4 7 4 7 5 8 5 8 1 9 1 9 17 17 15 14 15 14 15 16 17 16 17 18 18 9 9 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 30 31 32 30 31 32 30 31 32 27 33 34 27 33 34 27 33 34 24 33 34 24 33 34 24 33 0.5842 -178.2672 -174.3323 6.8163 -0.9379 -169.9578 173.9095 4.8897 -4.6538 -155.5462 -178.3748 30.7328 -0.0219 -179.5318 178.7768 -0.7331 -0.5512 179.3623 178.9052 -1.1814 0.9572 169.9085 -178.9649 -10.0136 75.1708 -92.3999 -39.2917 178.5332 -21.7085 14.7612 174.5196 44.4086 -132.297 -154.7207 28.5737 -171.5868 5.1749 41.6243 -134.8519 62.0115 -178.6144 -58.6971 67.8292 -52.9118 -168.9086 -137.1863 102.0727 -13.9241 -99.2714 21.6552 143.9246 106.1276 -132.9458 -10.6764 33.8516 -83.2181 157.7561 159.5195 42.4499 -76.5759 -82.8118 160.1185 41.0927 31.8707 155.6568 -85.2929 -86.8328 36.9532 156.0035 155.7338 -80.4801 38.5701 -42.8822 -167.2954 74.7976 74.3514 -50.0618 -167.9688 -167.486 68.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0275422726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.9409 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AuxInfo=1/0/N:27,30,23,24,3,4,1,22,2,5;10,18,13,15,17,16/E:(1,2)(3,4)(5,6)(9,10);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;s22;s22;s23;s23;s23;s24;s24;s24s27;s27;s27;s30;s30;/rC:1.5929,.2772,-.2543;2.8781,.5354,.1301;3.2122,1.8551,-.0969;2.1128,2.441,-.6368;1.142,1.4676,-.7383;3.4845,-.1775,.5107;4.1915,2.2623,.133;1.9429,3.4649,-.954;.1612,1.6525,-.9729;-.4283,-.0291,1.8808;-1.0387,-.9259,1.7608;.3928,-.0852,2.5991;-.8591,1.1809,1.4199;-.2515,2.0768,1.5661;-1.8709,1.3016,.3747;-2.9249,.4905,.5208;-1.7508,2.0351,-.597;-3.8375,.4415,-.5611;-3.3426,.0641,-1.469;-4.6367,-.244,-.2572;-4.251,1.4372,-.7749;.8088,-1.027,-.058;1.4669,-2.3549,.5636;-.4319,-1.4803,-.9769;1.7498,-2.3078,1.6293;2.3921,-2.617,.0103;.3897,-3.4191,.2816;-1.4008,-1.2575,-.4986;-.4686,-1.008,-1.9733;-.2437,-3.0106,-1.0545;-.3799,-3.3789,1.0732;.7764,-4.4513,.2707;-1.177,-3.5585,-1.2643;.457,-3.2572,-1.8719; 0.5854556 0.4807374 0.3152766 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= 329 329 329 329 329 MxSgAt= 34 MxSgA2= 34. 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= 329 329 329 329 329 MxSgAt= 34 MxSgA2= 34. 1 0.7688 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10252 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 1.94D-01 1.56D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 2.71D-02 5.78D-02. 99 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 1.03D-03 9.73D-03. 99 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 1.67D-05 8.26D-04. 99 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 2.27D-07 1.02D-04. 99 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 2.96D-09 5.93D-06. 99 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 2.60D-11 4.80D-07. 64 vectors produced by pass 7 Test12= 3.03D-14 1.00D-09 XBig12= 1.83D-13 2.95D-08. 7 vectors produced by pass 8 Test12= 3.03D-14 1.00D-09 XBig12= 1.57D-15 2.85D-09. 2 vectors produced by pass 9 Test12= 3.03D-14 1.00D-09 XBig12= 2.79D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 766 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 187.101 1.249 175.305 6.039 -13.364 156.783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C N C C N H H H H C H H C H C O O C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 0.00435 0.02974 -0.00339 0.00147 0.01312 -0.00133 0.00004 -0.00042 -0.00100 -0.02916 0.00431 0.00239 0.05555 -0.00398 -0.01474 0.00647 0.02286 0.00047 0.00035 0.00001 0.00037 0.12224 0.00185 -0.02090 0.00430 0.00474 0.00199 0.00883 0.00183 0.01273 -0.00008 -0.00017 -0.00008 -0.00014 4.89315 9.60760 -3.80696 1.65665 4.23861 -5.94235 0.19855 -1.88569 -4.47329 -32.77811 19.28597 10.69961 62.45403 -17.79333 -16.57471 -3.91954 -13.86020 0.52673 1.57446 0.03702 1.66353 175.33814 2.08291 -23.49131 19.21617 21.18242 2.23870 39.44833 8.17897 14.30873 -0.35299 -0.76542 -0.36573 -0.64721 1.74600 3.42823 -1.35842 0.59113 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0.9784 0.9398 0.3417 -0.0109 -0.3322 0.9203 0.2064 -0.0072 -1.0E-4 0.0073 -0.965 -0.014 0.979 -0.344 -0.005 0.349 -0.322 -0.005 0.326 3 C 13 0.8413 0.1205 0.527 -0.0047 0.9764 -0.2158 -0.5405 0.1791 0.822 -0.0153 -0.0099 0.0253 -2.059 -1.334 3.392 -0.735 -0.476 1.21 -0.687 -0.445 1.131 4 C 13 0.8834 0.2906 0.3676 -0.2062 0.9455 -0.2519 -0.4208 0.1467 0.8952 -0.0647 -0.059 0.1236 -2.494 -2.274 4.768 -0.89 -0.812 1.701 -0.832 -0.759 1.591 5 N 14 0.2912 0.9385 -0.1856 -0.4661 0.3087 0.8292 0.8354 -0.155 0.5273 -0.0068 -0.0048 0.0116 -3.634 -2.545 6.179 -1.297 -0.908 2.205 -1.212 -0.849 2.061 6 H 1 -0.045 0.0212 0.9988 0.8193 -0.5712 0.049 0.5715 0.8205 0.0084 -0.0021 -0.0011 0.0032 -1.139 -0.576 1.715 -0.406 -0.206 0.612 -0.38 -0.192 0.572 7 H 1 0.4703 0.532 0.7041 0.8479 -0.0511 -0.5277 -0.2448 0.8452 -0.4751 -0.0028 -0.0012 0.004 -1.506 -0.641 2.147 -0.537 -0.229 0.766 -0.502 -0.214 0.716 8 H 1 -0.1104 0.9811 0.1589 -0.5992 -0.1933 0.7769 0.793 -0.0094 0.6092 -0.0087 0.0031 0.0057 -4.665 1.643 3.022 -1.665 0.586 1.078 -1.556 0.548 1.008 9 H 1 -0.6762 0.2728 0.6844 0.688 0.566 0.4541 -0.2635 0.7779 -0.5704 -0.077 0.0281 0.0489 -10.332 3.775 6.557 -3.687 1.347 2.34 -3.446 1.259 2.187 10 C 13 0.545 0.8053 0.2333 0.5156 -0.5414 0.6641 -0.6611 0.2417 0.7103 -0.008 -0.0032 0.0112 -4.256 -1.701 5.957 -1.519 -0.607 2.126 -1.42 -0.567 1.987 11 H 1 0.7882 0.3791 0.4848 -0.2117 0.9067 -0.3649 -0.5779 0.1849 0.7949 -0.004 -8.0E-4 0.0049 -2.139 -0.453 2.592 -0.763 -0.162 0.925 -0.713 -0.151 0.865 12 H 1 0.6033 -0.474 0.6414 0.3701 0.8788 0.3013 0.7064 -0.0556 -0.7056 -0.1859 -0.1796 0.3655 -24.95 -24.101 49.051 -8.903 -8.6 17.503 -8.322 -8.039 16.362 13 C 13 0.6432 -0.2141 0.7351 0.7564 0.0292 -0.6534 0.1184 0.9764 0.1807 -0.0258 0.001 0.0248 -13.757 0.53 13.227 -4.909 0.189 4.72 -4.589 0.177 4.412 14 H 1 0.2287 0.8483 -0.4776 0.2378 0.427 0.8724 0.944 -0.3131 -0.1041 -0.0206 -0.014 0.0346 -2.765 -1.88 4.644 -0.987 -0.671 1.657 -0.922 -0.627 1.549 15 C 13 0.0451 -0.5481 0.8352 0.7218 0.5959 0.352 0.6906 -0.587 -0.4225 -0.0326 -0.0226 0.0553 2.361 1.638 -3.999 0.842 0.584 -1.427 0.787 0.546 -1.334 16 O 17 0.2829 0.7584 0.5872 -0.1324 -0.5755 0.807 0.95 -0.3061 -0.0624 -0.1282 -0.1162 0.2444 9.278 8.406 -17.684 3.311 3.0 -6.31 3.095 2.804 -5.899 17 O 17 -0.1533 -0.4214 0.8938 0.7166 -0.6702 -0.193 0.6804 0.6109 0.4047 -0.0021 -0.0012 0.0033 -0.281 -0.155 0.436 -0.1 -0.055 0.156 -0.094 -0.052 0.146 18 C 13 -0.2667 -0.5262 0.8074 0.7261 -0.6606 -0.1907 0.6338 0.5354 0.5583 -0.0019 -0.001 0.0029 -0.988 -0.546 1.534 -0.353 -0.195 0.547 -0.33 -0.182 0.512 19 H 1 0.0473 -0.3869 0.9209 -0.6632 0.6772 0.3186 0.7469 0.6258 0.2245 -0.0013 -0.001 0.0023 -0.709 -0.523 1.233 -0.253 -0.187 0.44 -0.237 -0.175 0.411 20 H 1 -0.5125 0.3561 0.7813 -0.0992 0.8793 -0.4658 0.8529 0.3162 0.4153 -0.0016 -0.0013 0.0028 -0.831 -0.687 1.518 -0.296 -0.245 0.542 -0.277 -0.229 0.506 21 H 1 0.4969 -0.3593 0.7899 0.2155 0.9328 0.2888 0.8407 -0.0267 -0.5409 -0.1122 -0.1065 0.2188 -19.215 -18.239 37.454 -6.856 -6.508 13.365 -6.409 -6.084 12.493 22 B 11 0.3252 0.8465 0.4214 -0.3471 -0.3077 0.8859 0.8796 -0.4344 0.1938 -0.0108 -0.0044 0.0152 -1.45 -0.589 2.039 -0.518 -0.21 0.728 -0.484 -0.196 0.68 23 C 13 0.2135 0.4923 0.8438 -0.3592 0.8428 -0.4009 0.9085 0.2175 -0.3568 -0.0072 -6.0E-4 0.0078 -0.961 -0.082 1.043 -0.343 -0.029 0.372 -0.32 -0.027 0.348 24 C 13 -0.1637 0.7172 0.6773 0.8273 0.4738 -0.3017 0.5373 -0.511 0.6709 -0.0049 -0.0046 0.0095 -2.618 -2.433 5.051 -0.934 -0.868 1.802 -0.873 -0.812 1.685 25 H 1 -0.1987 0.2698 0.9422 0.3821 0.9066 -0.179 0.9025 -0.3244 0.2833 -0.0049 -0.0024 0.0074 -2.638 -1.301 3.939 -0.941 -0.464 1.406 -0.88 -0.434 1.314 26 H 1 -0.026 -0.1661 0.9858 0.9132 0.3973 0.0911 -0.4067 0.9025 0.1413 -0.0051 -0.003 0.008 -0.678 -0.398 1.076 -0.242 -0.142 0.384 -0.226 -0.133 0.359 27 C 13 -0.1435 0.7508 -0.6447 0.9388 -0.1028 -0.3287 0.3131 0.6524 0.6902 -0.0046 -0.0037 0.0082 -2.436 -1.952 4.388 -0.869 -0.696 1.566 -0.813 -0.651 1.464 28 H 1 0.1313 0.9406 -0.3132 0.9883 -0.1491 -0.0335 0.0782 0.3051 0.9491 -0.0039 -0.0027 0.0066 -2.089 -1.432 3.521 -0.745 -0.511 1.256 -0.697 -0.478 1.174 29 H 1 -0.463 -0.6169 0.6364 0.6592 0.2404 0.7125 -0.5926 0.7494 0.2954 -0.0065 -0.0045 0.011 -0.868 -0.608 1.477 -0.31 -0.217 0.527 -0.29 -0.203 0.493 30 C 13 0.3091 0.0861 0.9471 0.9135 0.2501 -0.3209 -0.2645 0.9644 -0.0014 -0.0027 -0.0022 0.0049 -1.423 -1.199 2.622 -0.508 -0.428 0.936 -0.475 -0.4 0.875 31 H 1 -0.2355 -0.2652 0.935 0.7712 0.5344 0.3459 -0.5914 0.8025 0.0787 -0.0018 -0.0014 0.0032 -0.972 -0.737 1.709 -0.347 -0.263 0.61 -0.324 -0.246 0.57 32 H 1 -0.1969 -0.6255 0.755 0.9539 0.0559 0.295 -0.2267 0.7782 0.5856 -0.002 -0.0016 0.0036 -1.054 -0.842 1.896 -0.376 -0.301 0.677 -0.352 -0.281 0.633 33 H 1 1.04919509e+00 1.04838322e+00 1.69299507e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 7 6 6 7 1 1 1 1 6 1 1 6 1 6 8 8 6 1 1 1 5 6 6 1 1 6 1 1 6 1 1 1 1 -0.017011236 -0.013470054 0.025785013 0.007499290 -0.003656974 -0.001941717 -0.001385521 -0.000725012 -0.000634858 -0.000450152 0.000052025 0.000100205 -0.004853948 0.006800118 0.002312336 0.000272788 0.000875445 0.000502169 -0.000188314 -0.000187239 -0.000437177 0.000042612 0.000047945 -0.000149344 0.001111852 0.000229242 -0.000464618 -0.001606296 0.008578538 -0.007611182 0.001702114 0.000495037 0.001521681 -0.000213455 0.000596479 -0.000648417 0.002441142 -0.005272331 -0.000953435 -0.000085040 -0.000076363 -0.000187974 -0.000437104 -0.000235542 0.000891439 -0.000978696 0.000742915 -0.000496708 -0.000834711 0.000354126 -0.000340576 0.000028868 0.000215542 -0.000466598 -0.000012315 -0.000290321 -0.000063177 0.000056324 -0.000035835 0.000025452 0.000025796 0.000008027 -0.000040479 -0.018377847 -0.018548703 -0.016525043 0.003433134 0.003941300 0.005233250 0.029465237 0.013941824 -0.002678971 -0.000513427 -0.000078468 -0.001155337 -0.000685340 0.001382094 0.000144078 -0.000073824 0.000104582 -0.000803693 0.001738133 0.001814328 -0.004987990 0.000703216 0.002553000 0.001812082 -0.000268867 0.000518053 0.001905939 -0.000268462 -0.000281506 0.000181788 0.000026497 0.000064105 0.000272833 -0.000079366 -0.000334097 -0.000072149 -0.000223083 -0.000122280 -0.000028821 0.029465237 0.005940293 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7606 0.7605 0.7592 0.7643 0.7641 0.7675 0.7672 0.7663 0.7643 0.7657 0.7654 0.7646 0.7643 0.7659 0.7658 0.7656 0.7657 0.7656 0.7653 0.7657 0.7657 0.7657 0.7655 0.7656 0.7656 0.7656 0.7657 open 1 1 1 -714.043920008302 -714.043921068711 -0.000001060409 -714.043921134092 -0.000000065380 -714.043921135998 -0.000000001906 -714.043921137320 -0.000000001322 -714.043921137395 -0.000000000075 -714.043921137453 -0.000000000058 -714.043921137475 -0.000000000021 -714.043921137487 -0.000000000012 -714.043921137491 -0.000000000004 -714.043921137 10 0.7656 7.064330540157e+02 -3.921415848132e+03 1.370043182639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145501794 LenY= 3145392453 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. 0.7656 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C N C C N H H H H C H H C H C O O C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00995 0.03639 -0.00433 0.00022 0.02502 -0.00194 -0.00018 -0.00048 -0.00162 -0.03024 0.00271 0.00292 0.04856 -0.00347 -0.01300 0.00696 0.02220 0.00079 0.00032 0.00001 0.00038 0.05193 -0.01180 -0.01851 0.00410 0.00726 -0.00009 0.00672 0.00292 0.00352 -0.00005 -0.00022 -0.00003 -0.00008 -11.18363 11.75733 -4.86495 0.24907 8.08436 -8.68701 -0.78768 -2.13426 -7.25212 -33.99200 12.10208 13.06693 54.59209 -15.52527 -14.61277 -4.21729 -13.45693 0.88391 1.44047 0.04201 1.67734 74.48288 -13.26685 -20.80789 18.30499 32.43043 -0.10353 30.05897 13.05101 3.96244 -0.20695 -0.99468 -0.13363 -0.36631 -3.99060 4.19531 -1.73593 0.08887 2.88470 -3.09974 -0.28106 -0.76156 -2.58774 -12.12919 4.31832 4.66260 19.47982 -5.53980 -5.21420 -1.50483 -4.80177 0.31540 0.51400 0.01499 0.59852 26.57734 -4.73394 -7.42477 6.53168 11.57198 -0.03694 10.72579 4.65692 1.41390 -0.07385 -0.35493 -0.04768 -0.13071 -3.73046 3.92182 -1.62277 0.08308 2.69665 -2.89767 -0.26274 -0.71191 -2.41905 -11.33851 4.03682 4.35866 18.20996 -5.17867 -4.87430 -1.40674 -4.48875 0.29484 0.48049 0.01401 0.55950 24.84481 -4.42535 -6.94077 6.10589 10.81763 -0.03453 10.02659 4.35335 1.32173 -0.06903 -0.33179 -0.04457 -0.12219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.055302 -0.106961 -0.001741 -0.010685 -0.083347 0.002503 0.002553 -0.002415 0.008470 -0.003915 -0.000103 -0.001922 0.016355 0.000139 0.008850 -0.016547 0.067163 0.002262 0.001365 0.001895 0.002104 -0.021534 0.000165 -0.001339 -0.001726 -0.000119 -0.002462 0.003997 0.000273 -0.002219 -0.001612 -0.001340 -0.000340 -0.001906 -0.023364 -0.110678 0.001941 -0.008638 -0.090404 -0.000834 -0.000229 0.004198 -0.009967 0.023169 -0.002774 -0.001533 -0.137768 0.006297 0.003435 0.026231 0.037282 -0.001270 -0.001145 -0.000871 -0.001232 -0.067129 0.001238 -0.000078 0.001699 0.003800 0.005919 -0.001204 -0.002393 0.005435 0.003783 0.002940 0.001470 0.002342 0.078667 0.217639 -0.000201 0.019323 0.173751 -0.001669 -0.002324 -0.001783 0.001497 -0.019254 0.002877 0.003456 0.121413 -0.006436 -0.012285 -0.009684 -0.104444 -0.000992 -0.000221 -0.001024 -0.000872 0.088662 -0.001403 0.001416 0.000028 -0.003681 -0.003457 -0.002793 0.002120 -0.003216 -0.002171 -0.001600 -0.001130 -0.000436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.024230 -0.023697 0.000532 -0.001250 -0.016366 -0.011543 0.002542 0.000094 -0.005932 0.009389 -0.002597 -0.001101 -0.060132 0.014864 -0.023192 -0.033263 -0.166097 0.000690 0.000429 0.000749 -0.000445 -0.053267 -0.005366 -0.001925 -0.003411 -0.004587 0.001076 0.002946 0.000767 0.002363 0.002087 0.000302 0.001697 0.000881 -0.041704 -0.094036 -0.003250 -0.013421 -0.081067 0.005905 0.000525 -0.000733 0.001904 0.032212 -0.005574 -0.003986 -0.220497 -0.005542 -0.006158 -0.020477 -0.043425 0.001845 0.001912 0.000706 0.001368 -0.129920 -0.002483 -0.003999 0.002688 -0.000299 -0.000541 0.003517 0.004456 0.000824 -0.000777 -0.000144 0.000692 0.000583 0.082955 0.097737 0.006226 0.009254 0.055979 -0.005674 0.000487 -0.001987 -0.003316 -0.023108 -0.000011 0.000434 0.079993 0.013445 0.008090 0.046529 0.030866 0.000556 0.000571 0.000334 -0.000312 0.084753 0.001437 0.001118 -0.005063 -0.001567 -0.000315 0.002237 0.002162 0.002081 -0.001710 -0.000211 0.001343 0.003267 0.2798 0.8696 -0.4068 0.9288 -0.1379 0.3441 -0.2431 0.4741 0.8462 -0.07 -0.0672 0.1371 -9.389 -9.011 18.401 -3.35 -3.216 6.566 -3.132 -3.006 6.138 1 C 13 -0.2978 0.8975 -0.3252 0.9215 0.3592 0.1477 -0.2494 0.2557 0.934 -0.1382 -0.1313 0.2695 -5.331 -5.063 10.394 -1.902 -1.807 3.709 -1.778 -1.689 3.467 2 N 14 0.4855 -0.518 0.7042 0.853 0.4572 -0.2518 -0.1915 0.7229 0.6638 -0.007 -5.0E-4 0.0075 -0.942 -0.067 1.009 -0.336 -0.024 0.36 -0.314 -0.022 0.336 3 C 13 0.8497 -0.3379 0.4047 0.408 0.9076 -0.099 -0.3339 0.2492 0.9091 -0.0166 -0.0102 0.0268 -2.225 -1.37 3.595 -0.794 -0.489 1.283 -0.742 -0.457 1.199 4 C 13 0.9619 0.035 0.271 0.0189 0.9809 -0.1937 -0.2726 0.1915 0.9429 -0.1068 -0.1018 0.2086 -4.118 -3.925 8.044 -1.47 -1.401 2.87 -1.374 -1.309 2.683 5 N 14 0.6352 0.7694 0.0669 -0.3599 0.2183 0.9071 0.6833 -0.6003 0.4156 -0.0109 -0.0054 0.0162 -5.793 -2.869 8.662 -2.067 -1.024 3.091 -1.932 -0.957 2.889 6 H 1 0.0178 -0.2356 0.9717 -0.5203 0.8277 0.2102 0.8538 0.5093 0.1078 -0.0024 -0.0017 0.0041 -1.298 -0.909 2.206 -0.463 -0.324 0.787 -0.433 -0.303 0.736 7 H 1 0.7181 0.1747 0.6737 0.6947 -0.2385 -0.6786 0.0421 0.9553 -0.2926 -0.0031 -0.0017 0.0048 -1.643 -0.924 2.567 -0.586 -0.33 0.916 -0.548 -0.308 0.856 8 H 1 0.2537 0.9477 0.1937 -0.3299 -0.1035 0.9383 0.9093 -0.302 0.2864 -0.0122 0.0012 0.011 -6.527 0.637 5.89 -2.329 0.227 2.102 -2.177 0.212 1.965 9 H 1 -0.5676 0.3046 0.7649 0.7975 0.4341 0.4189 -0.2045 0.8478 -0.4893 -0.0524 0.0181 0.0342 -7.026 2.431 4.595 -2.507 0.868 1.64 -2.344 0.811 1.533 10 C 13 0.6865 0.5798 0.4388 -0.3747 0.7993 -0.4698 -0.6231 0.1581 0.766 -0.0059 -0.0016 0.0074 -3.126 -0.827 3.953 -1.115 -0.295 1.41 -1.043 -0.276 1.318 11 H 1 0.8597 0.2785 0.4282 -0.1893 0.9523 -0.2393 -0.4745 0.1247 0.8714 -0.0043 -0.0014 0.0057 -2.276 -0.76 3.035 -0.812 -0.271 1.083 -0.759 -0.253 1.012 12 H 1 -0.3235 0.8139 -0.4826 0.728 0.5399 0.4226 -0.6045 0.2146 0.7672 -0.1613 -0.1562 0.3175 -21.645 -20.965 42.61 -7.723 -7.481 15.204 -7.22 -6.993 14.213 13 C 13 0.521 -0.5634 0.6412 -0.6866 0.1697 0.707 0.5071 0.8086 0.2984 -0.0228 0.0022 0.0206 -12.14 1.159 10.98 -4.332 0.414 3.918 -4.049 0.387 3.663 14 H 1 0.5192 0.7255 -0.4518 0.4565 0.2116 0.8642 0.7226 -0.6549 -0.2213 -0.0182 -0.0136 0.0318 -2.442 -1.819 4.261 -0.871 -0.649 1.521 -0.815 -0.607 1.421 15 C 13 -0.1851 -0.6139 0.7674 0.9008 0.2061 0.3822 -0.3928 0.762 0.5148 -0.042 -0.0328 0.0748 3.037 2.377 -5.413 1.084 0.848 -1.932 1.013 0.793 -1.806 16 O 17 0.582 0.4861 0.6519 -0.3564 -0.5681 0.7418 0.7309 -0.6641 -0.1574 -0.1202 -0.1072 0.2274 8.697 7.758 -16.456 3.103 2.768 -5.872 2.901 2.588 -5.489 17 O 17 -0.3132 -0.4015 0.8606 -0.3258 0.8967 0.2998 0.8921 0.1865 0.4117 -0.0019 -0.0013 0.0033 -0.258 -0.179 0.437 -0.092 -0.064 0.156 -0.086 -0.06 0.146 18 C 13 -0.4057 -0.5166 0.754 -0.4155 0.839 0.3513 0.8141 0.1707 0.5551 -0.0016 -0.0011 0.0028 -0.875 -0.597 1.472 -0.312 -0.213 0.525 -0.292 -0.199 0.491 19 H 1 -0.0511 -0.5612 0.8261 -0.3335 0.7893 0.5155 0.9414 0.2492 0.2274 -0.0013 -0.001 0.0023 -0.691 -0.517 1.208 -0.247 -0.184 0.431 -0.23 -0.172 0.403 20 H 1 -0.2347 0.5556 0.7976 0.3082 0.8207 -0.4811 0.9219 -0.1329 0.3639 -0.0015 -0.0012 0.0027 -0.796 -0.649 1.445 -0.284 -0.232 0.516 -0.266 -0.217 0.482 21 H 1 0.6976 -0.3649 0.6166 0.4957 0.8672 -0.0476 -0.5173 0.3389 0.7859 -0.1085 -0.1022 0.2107 -18.576 -17.504 36.08 -6.628 -6.246 12.874 -6.196 -5.839 12.035 22 B 11 0.7557 0.5871 0.2904 -0.0171 -0.4255 0.9048 -0.6547 0.6887 0.3115 -0.005 -0.002 0.007 -0.665 -0.273 0.938 -0.237 -0.097 0.335 -0.222 -0.091 0.313 23 C 13 0.8222 0.2312 0.5201 0.0234 0.8993 -0.4367 -0.5686 0.3713 0.734 -0.0044 -7.0E-4 0.0051 -0.592 -0.09 0.682 -0.211 -0.032 0.243 -0.197 -0.03 0.227 24 C 13 0.2057 0.6968 0.6872 0.8888 0.1608 -0.4291 -0.4095 0.699 -0.5862 -0.0043 -0.0036 0.0079 -2.295 -1.943 4.238 -0.819 -0.693 1.512 -0.766 -0.648 1.414 25 H 1 0.4555 0.3961 0.7973 0.7094 0.3795 -0.5939 -0.5378 0.8361 -0.1081 -0.0046 -0.0023 0.007 -2.471 -1.239 3.71 -0.882 -0.442 1.324 -0.824 -0.413 1.237 26 H 1 0.4136 -0.0164 0.9103 0.9015 -0.1327 -0.4119 0.1275 0.991 -0.04 -0.0037 -0.0024 0.0061 -0.496 -0.318 0.815 -0.177 -0.114 0.291 -0.165 -0.106 0.272 27 C 13 -0.2345 -0.3792 0.8951 -0.5057 0.834 0.2209 0.8303 0.4008 0.3873 -0.0047 -0.0024 0.0071 -2.488 -1.28 3.767 -0.888 -0.457 1.344 -0.83 -0.427 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2.46468 2.48339 2.51444 2.53028 2.56589 2.56963 2.58083 2.59952 2.61862 2.64695 2.64724 2.68011 2.71730 2.73255 2.75628 2.76133 2.78124 2.79385 2.80932 2.81504 2.83228 2.83868 2.85631 2.86787 2.88518 2.90986 2.92585 2.96098 2.96855 2.97548 2.98950 3.01695 3.01870 3.03737 3.06321 3.09052 3.10665 3.12956 3.14379 3.15192 3.18027 3.18495 3.20827 3.25995 3.29997 3.38112 3.43569 3.55976 3.62595 3.69597 3.73753 3.76853 -19.29183 -19.23173 -14.51265 -14.50052 -10.41365 -10.35536 -10.35248 -10.34909 -10.34504 -10.29977 -10.28262 -10.27218 -10.27058 -10.25489 -10.24862 -6.80579 -1.19140 -1.13806 -1.09220 -1.00211 -0.87978 -0.86900 -0.86482 -0.80324 -0.76845 -0.75539 -0.71994 -0.71269 -0.69832 -0.66132 -0.64164 -0.62672 -0.59204 -0.57996 -0.56730 -0.55270 -0.54913 -0.54638 -0.54252 -0.53609 -0.52544 -0.51795 -0.51587 -0.49661 -0.47150 -0.46772 -0.44437 -0.42919 -0.42430 -0.40642 -0.39982 -0.39493 -0.38023 -0.37665 -0.37449 -0.35856 -0.35312 -0.34384 -0.31642 0.01273 0.06770 0.09415 0.12170 0.13852 0.14388 0.15700 0.16005 0.17076 0.17664 0.18632 0.18951 0.20075 0.20941 0.21524 0.21947 0.22468 0.23373 0.23472 0.24325 0.25527 0.25866 0.27038 0.27825 0.28203 0.29593 0.30357 0.30937 0.32195 0.34265 0.36352 0.37345 0.38950 0.39620 0.40326 0.41571 0.42684 0.43696 0.44297 0.47103 0.47468 0.50545 0.51829 0.53497 0.53790 0.54258 0.54937 0.55770 0.56196 0.56262 0.57196 0.58324 0.58934 0.60009 0.61224 0.61789 0.63975 0.64700 0.66929 0.68763 0.69354 0.70153 0.71260 0.71860 0.72426 0.72674 0.72950 0.73292 0.73759 0.74222 0.74809 0.75673 0.75999 0.77059 0.77440 0.77920 0.79222 0.79311 0.79584 0.79970 0.80578 0.81654 0.81792 0.82666 0.83402 0.84546 0.85153 0.85573 0.86583 0.89099 0.89929 0.90680 0.92186 0.93149 0.94599 0.95152 0.98117 0.99420 1.00713 1.01373 1.05006 1.05231 1.08417 1.10735 1.12875 1.13859 1.15155 1.17912 1.18836 1.19938 1.21147 1.21742 1.23907 1.24481 1.25855 1.27650 1.30147 1.31952 1.34735 1.36934 1.37734 1.38480 1.40925 1.41838 1.43638 1.44551 1.45907 1.48031 1.49685 1.49920 1.51878 1.53507 1.56146 1.58225 1.59614 1.60728 1.61921 1.65007 1.66811 1.68052 1.68847 1.70956 1.75848 1.76614 1.78469 1.79281 1.81435 1.81879 1.82081 1.82579 1.83894 1.85263 1.85933 1.86712 1.87799 1.89000 1.90098 1.91022 1.92118 1.92650 1.92868 1.93177 1.93943 1.95248 1.95682 1.97064 1.97659 1.99034 1.99377 2.00442 2.00865 2.01377 2.02166 2.03020 2.04091 2.04465 2.04907 2.06368 2.07792 2.10031 2.11827 2.12169 2.13189 2.15450 2.16293 2.19061 2.19247 2.22537 2.24192 2.25563 2.26906 2.28724 2.30854 2.31824 2.34200 2.34921 2.37998 2.38361 2.41056 2.41686 2.42729 2.44852 2.46122 2.46583 2.48535 2.51714 2.53100 2.56727 2.57201 2.58472 2.60294 2.62052 2.64921 2.65297 2.68074 2.71821 2.73572 2.75675 2.76514 2.78336 2.79654 2.81168 2.81898 2.83543 2.84131 2.85724 2.87014 2.88666 2.91089 2.92760 2.96402 2.96958 2.97805 2.99200 3.01876 3.01918 3.03786 3.06398 3.09235 3.10718 3.13097 3.14581 3.15256 3.18047 3.18654 3.20861 3.26189 3.30138 3.38345 3.43773 3.56089 3.62807 3.69704 3.73854 3.77007 2-A. 1.34259387e+00 5.87151884e-01 6.01756235e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4125 1.4924 0.0153 3.7246 -77.2803 -98.6871 -99.7407 8.1310 4.7853 -0.9110 14.6224 -6.7844 -7.8380 8.1310 4.7853 -0.9110 11.0079 47.0804 -4.1426 14.4127 17.4998 -1.1476 -1.9004 4.4110 -2.2764 -1.6159 -1947.1481 -2064.5313 -568.1107 45.6935 94.4542 68.0919 -20.1119 22.2321 -17.1307 -710.1986 -511.3909 -446.9006 1.4548 -24.8024 -0.9900 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -714.0439211 0.765649 0. 0.750103 6.247E-9 1.959E-6 9.5140496,-4.1627035,-5.3513461,5.4124679,-6.3865313,-0.3613691 C01 [X(C11H18B1N2O2)] -1.2937239 -0.627614 0.2823491 0.000003654 0.000001481 -0.000002337 -0.000000683 0.000001987 -0.000001004 -0.000000903 -0.000002169 -0.000001222 -0.000000048 -0.000000644 -0.000000678 -0.000000480 -0.000004610 -0.000001510 -0.000000081 -0.000000508 -0.000001191 -0.000000073 -0.000000431 -0.000001310 0.000000540 -0.000000222 -0.000000304 -0.000000054 0.000002493 0.000001385 0.000000269 -0.000001756 0.000000686 -0.000001328 0.000000500 -0.000000280 -0.000001017 0.000000094 -0.000000260 -0.000001795 0.000003893 0.000000809 -0.000000850 -0.000000080 -0.000000315 0.000001000 0.000000131 -0.000000149 -0.000000974 -0.000001040 0.000002460 0.000001390 0.000001494 -0.000000680 -0.000001169 0.000000982 0.000000094 0.000000890 0.000000293 0.000001279 0.000000057 0.000000588 0.000001511 0.000000619 0.000000503 0.000001510 -0.000008841 -0.000006529 0.000007705 0.000006164 0.000001164 -0.000004198 0.000001170 0.000002654 -0.000002584 0.000000103 -0.000000244 0.000000088 -0.000000322 -0.000001378 -0.000000549 -0.000000791 0.000000386 -0.000000557 0.000002666 -0.000000828 0.000001012 0.000000911 0.000000800 -0.000000116 -0.000000925 0.000000846 0.000000932 -0.000000319 -0.000000087 -0.000000182 0.000000028 0.000000127 -0.000000527 0.000000659 -0.000000145 0.000000711 0.000000529 0.000000258 -0.000000231 202.9409 AuxInfo=1/0/N:27,30,23,24,3,4,1,22,2,5;10,18,13,15,17,16/E:(1,2)(3,4)(5,6)(9,10);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;s22;s22;s23;s23;s23;s24;s24;s24s27;s27;s27;s30;s30;/rC:-1.7821,-.0533,-.3689;-3.0249,-.2461,.1645;-3.271,-1.5857,.3872;-2.1583,-2.2515,-.0154;-1.268,-1.3091,-.4839;-3.6635,.5164,.3424;-4.2055,-1.9517,.8;-1.9285,-3.3121,-.0056;-.2885,-1.5048,-.7154;.3105,1.0269,1.4178;.8466,1.8711,.9805;-.4774,1.2634,2.1366;.8071,-.2413,1.3321;.275,-1.0761,1.7938;1.7741,-.6323,.3109;2.771,.2398,.1221;1.6622,-1.6423,-.3704;3.6249,-.0078,-.9804;3.0607,.0333,-1.9246;4.3848,.7816,-.9629;4.1002,-.9955,-.8983;-1.0879,1.2866,-.6466;-1.812,2.705,-.4302;.0706,1.4916,-1.7444;-2.0395,2.9838,.6131;-2.7793,2.7262,-.973;-.831,3.6818,-1.1056;1.075,1.4861,-1.2879;.0946,.7296,-2.5419;-.2336,2.9049,-2.2858;-.0238,3.9378,-.3963;-1.293,4.6339,-1.4137;.6456,3.408,-2.7206;-.9888,2.8397,-3.0892; Gaussian 16 GINC-BERON214 GRUFOR coments ES64L-G16RevC.02 96 C1[X(C11H18BN2O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.9409 AuxInfo=1/0/N:27,30,23,24,3,4,1,22,2,5;10,18,13,15,17,16/E:(1,2)(3,4)(5,6)(9,10);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;s22;s22;s23;s23;s23;s24;s24;s24s27;s27;s27;s30;s30;/rC:-1.7821,-.0533,-.3689;-3.0249,-.2461,.1645;-3.271,-1.5857,.3872;-2.1583,-2.2515,-.0154;-1.268,-1.3091,-.4839;-3.6635,.5164,.3424;-4.2055,-1.9517,.8;-1.9285,-3.3121,-.0056;-.2885,-1.5048,-.7154;.3105,1.0269,1.4178;.8466,1.8711,.9805;-.4774,1.2634,2.1366;.8071,-.2413,1.3321;.275,-1.0761,1.7938;1.7741,-.6323,.3109;2.771,.2398,.1221;1.6622,-1.6423,-.3704;3.6249,-.0078,-.9804;3.0607,.0333,-1.9246;4.3848,.7816,-.9629;4.1002,-.9955,-.8983;-1.0879,1.2866,-.6466;-1.812,2.705,-.4302;.0706,1.4916,-1.7444;-2.0395,2.9838,.6131;-2.7793,2.7262,-.973;-.831,3.6818,-1.1056;1.075,1.4861,-1.2879;.0946,.7296,-2.5419;-.2336,2.9049,-2.2858;-.0238,3.9378,-.3963;-1.293,4.6339,-1.4137;.6456,3.408,-2.7206;-.9888,2.8397,-3.0892; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 11 12 12 1 1 12 1 1 12 1 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 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3 0 0 1 1 0 1 1 0 1 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 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_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 R35 1 1 1 2 2 3 3 4 4 5 9 10 10 10 13 13 15 15 16 18 18 18 22 22 23 23 23 24 24 24 27 27 27 30 30 2 5 22 3 6 4 7 5 8 9 17 11 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 30 31 32 33 34 1.3661 1.3619 1.5344 1.3801 1.0104 1.3577 1.0852 1.3785 1.0853 1.0253 1.9858 1.0914 1.0924 1.3647 1.0924 1.4597 1.338 1.2234 1.4163 1.1007 1.0958 1.0992 1.6071 1.6091 1.1036 1.1094 1.5403 1.1033 1.1033 1.5438 1.5341 1.1048 1.1022 1.1024 1.1045 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 10 10 14 13 13 16 15 9 16 16 16 19 19 20 1 1 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 30 30 31 24 24 24 27 27 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 13 13 13 15 15 15 16 17 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 5 22 22 3 6 6 4 7 7 5 8 8 4 9 9 17 12 13 13 14 15 15 16 17 17 18 15 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 30 31 32 31 32 32 27 33 34 33 34 34 104.254 127.2644 128.2599 111.2384 122.4959 126.2545 106.3808 122.8461 130.7709 107.1451 130.5491 122.3057 110.9727 123.7571 124.2789 155.8493 116.7773 120.9824 120.3317 120.4203 122.2781 114.4342 114.6909 123.3812 121.8433 116.4337 97.4328 110.6229 106.2411 111.0747 110.014 108.6222 110.2579 122.8544 124.0865 107.6869 116.3057 110.1093 102.3388 106.1365 112.682 109.1852 111.8764 114.8851 102.3589 106.0131 109.2092 112.5221 105.3227 109.3154 113.7929 109.0738 112.6841 106.5908 105.6945 113.5166 109.6212 112.5172 108.8538 106.583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 22 22 2 2 22 22 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 10 10 14 14 13 17 13 16 15 15 15 1 1 1 24 24 24 1 1 1 23 23 23 22 22 22 25 25 25 26 26 26 22 22 22 28 28 28 29 29 29 23 23 23 31 31 31 32 32 32 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 13 13 13 13 15 15 15 15 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 2 2 2 2 5 5 5 5 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 9 9 17 13 13 13 13 15 15 15 15 16 16 17 17 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 3 6 3 6 4 9 4 9 23 24 23 24 4 7 4 7 5 8 5 8 1 9 1 9 17 17 15 14 15 14 15 16 17 16 17 18 18 9 9 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 30 31 32 30 31 32 30 31 32 27 33 34 27 33 34 27 33 34 24 33 34 24 33 34 24 33 34 0.5842 -178.2672 -174.3323 6.8163 -0.9379 -169.9578 173.9095 4.8897 -4.6538 -155.5462 -178.3748 30.7328 -0.0219 -179.5318 178.7768 -0.7331 -0.5512 179.3623 178.9052 -1.1814 0.9572 169.9085 -178.9649 -10.0136 75.1708 -92.3999 -39.2917 178.5332 -21.7085 14.7612 174.5196 44.4086 -132.297 -154.7207 28.5737 -171.5868 5.1749 41.6243 -134.8519 62.0115 -178.6144 -58.6971 67.8292 -52.9118 -168.9086 -137.1863 102.0727 -13.9241 -99.2714 21.6552 143.9246 106.1276 -132.9458 -10.6764 33.8516 -83.2181 157.7561 159.5195 42.4499 -76.5759 -82.8118 160.1185 41.0927 31.8707 155.6568 -85.2929 -86.8328 36.9532 156.0035 155.7338 -80.4801 38.5701 -42.8822 -167.2954 74.7976 74.3514 -50.0618 -167.9688 -167.486 68.1009 -49.8061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.10763 0.00098 0.00153 0.00285 0.00384 0.00513 0.00598 0.00694 0.00983 0.01227 0.01232 0.01447 0.01498 0.01701 0.01909 0.02411 0.02440 0.02575 0.03286 0.03612 0.03759 0.03855 0.04020 0.04052 0.04365 0.05038 0.05072 0.05141 0.05433 0.05748 0.05990 0.06267 0.06404 0.06950 0.08186 0.08242 0.08339 0.08444 0.08764 0.09352 0.09857 0.09993 0.10287 0.10552 0.10925 0.11657 0.12192 0.12814 0.13339 0.15203 0.16371 0.18247 0.18939 0.19014 0.19176 0.20455 0.22291 0.22649 0.22915 0.25631 0.25902 0.26466 0.27075 0.28054 0.28616 0.29752 0.31969 0.33050 0.33102 0.33241 0.33464 0.33638 0.33746 0.33951 0.34308 0.34636 0.35528 0.35720 0.36528 0.36618 0.36801 0.38391 0.38511 0.38728 0.39639 0.41398 0.43591 0.45067 0.46310 0.48349 0.49027 0.56156 0.57839 0.75879 0.95170 0.98606 D29 D27 D30 R14 A16 1 0.34260 0.28292 -0.27957 -0.27911 0.24420 D28 A27 D12 R3 D25 Angle between quadratic step and forces= 81.86 degrees. 1 2 0.00010687 0.00000006 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 2.58153 2.57355 2.89951 2.60799 1.90932 2.56577 2.05076 2.60498 2.05086 1.93754 3.75263 2.06253 2.06426 2.57887 2.06426 2.75841 2.52841 2.31190 2.67639 2.07998 2.07084 2.07719 3.03707 3.04075 2.08550 2.09647 2.91073 2.08497 2.08486 2.91730 2.89895 2.08768 2.08292 2.08314 2.08718 1.81958 2.22118 2.23856 1.94148 2.13796 2.20356 1.85669 2.14407 2.28238 1.87003 2.27851 2.13464 1.93684 2.15997 2.16908 2.72008 2.03815 2.11154 2.10018 2.10173 2.13416 1.99725 2.00173 2.15341 2.12657 2.03215 1.70052 1.93073 1.85426 1.93862 1.92011 1.89582 1.92436 2.14421 2.16572 1.87949 2.02992 1.92177 1.78615 1.85243 1.96667 1.90564 1.95261 2.00512 1.78650 1.85028 1.90606 1.96388 1.83823 1.90791 1.98606 1.90370 1.96671 1.86036 1.84472 1.98124 1.91325 1.96380 1.89986 1.86022 0.01020 -3.11135 -3.04267 0.11897 -0.01637 -2.96632 3.03529 0.08534 -0.08122 -2.71479 -3.11323 0.53639 -0.00038 -3.13342 3.12024 -0.01280 -0.00962 3.13046 3.12248 -0.02062 0.01671 2.96546 -3.12353 -0.17477 1.31198 -1.61268 -0.68577 3.11599 -0.37888 0.25763 3.04594 0.77508 -2.30902 -2.70039 0.49871 -2.99476 0.09032 0.72648 -2.35361 1.08230 -3.11741 -1.02446 1.18384 -0.92348 -2.94801 -2.39435 1.78150 -0.24302 -1.73261 0.37796 2.51196 1.85228 -2.32034 -0.18634 0.59082 -1.45243 2.75336 2.78414 0.74089 -1.33650 -1.44534 2.79460 0.71720 0.55625 2.71672 -1.48864 -1.51552 0.64496 2.72278 2.71807 -1.40464 0.67318 -0.74844 -2.91986 1.30546 1.29768 -0.87374 -2.93161 -2.92318 1.18858 -0.86928 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00005 -0.00002 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00005 0.00005 0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00031 -0.00030 0.00038 0.00005 0.00002 -0.00001 -0.00004 0.00011 0.00011 0.00008 0.00008 0.00004 0.00004 -0.00017 -0.00017 -0.00013 -0.00012 -0.00013 0.00006 0.00008 0.00006 0.00006 0.00008 0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00015 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00007 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00005 0.00005 0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00031 -0.00030 0.00038 0.00005 0.00002 -0.00001 -0.00004 0.00011 0.00011 0.00008 0.00008 0.00004 0.00004 -0.00017 -0.00017 -0.00013 -0.00012 -0.00013 0.00006 0.00008 0.00006 0.00006 0.00008 0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 2.58154 2.57356 2.89949 2.60799 1.90932 2.56577 2.05076 2.60498 2.05086 1.93754 3.75250 2.06253 2.06426 2.57886 2.06426 2.75842 2.52840 2.31190 2.67639 2.07997 2.07084 2.07719 3.03707 3.04077 2.08550 2.09648 2.91072 2.08497 2.08486 2.91729 2.89894 2.08768 2.08292 2.08314 2.08718 1.81958 2.22119 2.23855 1.94147 2.13796 2.20356 1.85670 2.14407 2.28238 1.87004 2.27851 2.13464 1.93684 2.15994 2.16911 2.72023 2.03815 2.11155 2.10019 2.10173 2.13415 1.99726 2.00174 2.15341 2.12657 2.03215 1.70059 1.93074 1.85426 1.93862 1.92011 1.89582 1.92436 2.14426 2.16570 1.87947 2.02990 1.92177 1.78618 1.85242 1.96666 1.90565 1.95262 2.00513 1.78651 1.85027 1.90606 1.96388 1.83823 1.90791 1.98606 1.90369 1.96671 1.86036 1.84471 1.98123 1.91326 1.96380 1.89986 1.86023 0.01019 -3.11134 -3.04270 0.11896 -0.01637 -2.96631 3.03532 0.08537 -0.08117 -2.71474 -3.11320 0.53642 -0.00037 -3.13342 3.12023 -0.01281 -0.00963 3.13045 3.12249 -0.02062 0.01671 2.96545 -3.12352 -0.17478 1.31166 -1.61298 -0.68539 3.11604 -0.37886 0.25762 3.04590 0.77519 -2.30890 -2.70031 0.49879 -2.99471 0.09036 0.72631 -2.35378 1.08218 -3.11753 -1.02459 1.18390 -0.92340 -2.94795 -2.39429 1.78159 -0.24296 -1.73265 0.37792 2.51192 1.85222 -2.32040 -0.18640 0.59079 -1.45246 2.75333 2.78410 0.74085 -1.33654 -1.44539 2.79455 0.71716 0.55629 2.71675 -1.48861 -1.51549 0.64498 2.72280 2.71811 -1.40461 0.67321 -0.74843 -2.91984 1.30547 1.29768 -0.87373 -2.93160 -2.92318 1.18860 -0.86927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000373 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.472379e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 9 10 10 10 13 13 15 15 16 18 18 18 22 22 23 23 23 24 24 24 27 27 27 30 30 2 5 22 3 6 4 7 5 8 9 17 11 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 30 31 32 33 34 1.3661 1.3619 1.5344 1.3801 1.0104 1.3577 1.0852 1.3785 1.0853 1.0253 1.9858 1.0914 1.0924 1.3647 1.0924 1.4597 1.338 1.2234 1.4163 1.1007 1.0958 1.0992 1.6071 1.6091 1.1036 1.1094 1.5403 1.1033 1.1033 1.5438 1.5341 1.1048 1.1022 1.1024 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 10 10 14 13 13 16 15 9 16 16 16 19 19 20 1 1 23 22 22 22 25 25 26 22 22 22 28 28 29 23 23 23 30 30 31 24 24 24 27 27 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 9 10 10 10 13 13 13 15 15 15 16 17 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 5 22 22 3 6 6 4 7 7 5 8 8 4 9 9 17 12 13 13 14 15 15 16 17 17 18 15 19 20 21 20 21 21 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 30 31 32 31 32 32 27 33 34 33 34 34 104.254 127.2644 128.2599 111.2384 122.4959 126.2545 106.3808 122.8461 130.7709 107.1451 130.5491 122.3057 110.9727 123.7571 124.2789 155.8493 116.7773 120.9824 120.3317 120.4203 122.2781 114.4342 114.6909 123.3812 121.8433 116.4337 97.4328 110.6229 106.2411 111.0747 110.014 108.6222 110.2579 122.8544 124.0865 107.6869 116.3057 110.1093 102.3388 106.1365 112.682 109.1852 111.8764 114.8851 102.3589 106.0131 109.2092 112.5221 105.3227 109.3154 113.7929 109.0738 112.6841 106.5908 105.6945 113.5166 109.6212 112.5172 108.8538 106.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 22 22 2 2 22 22 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 1 4 5 11 11 12 12 10 10 14 14 13 17 13 16 15 15 15 1 1 1 24 24 24 1 1 1 23 23 23 22 22 22 25 25 25 26 26 26 22 22 22 28 28 28 29 29 29 23 23 23 31 31 31 32 32 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 13 13 13 13 15 15 15 15 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 2 2 2 2 5 5 5 5 22 22 22 22 3 3 3 3 4 4 4 4 5 5 5 5 9 9 17 13 13 13 13 15 15 15 15 16 16 17 17 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 3 6 3 6 4 9 4 9 23 24 23 24 4 7 4 7 5 8 5 8 1 9 1 9 17 17 15 14 15 14 15 16 17 16 17 18 18 9 9 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 30 31 32 30 31 32 30 31 32 27 33 34 27 33 34 27 33 34 24 33 34 24 33 34 24 33 0.5842 -178.2672 -174.3323 6.8163 -0.9379 -169.9578 173.9095 4.8897 -4.6538 -155.5462 -178.3748 30.7328 -0.0219 -179.5318 178.7768 -0.7331 -0.5512 179.3623 178.9052 -1.1814 0.9572 169.9085 -178.9649 -10.0136 75.1708 -92.3999 -39.2917 178.5332 -21.7085 14.7612 174.5196 44.4086 -132.297 -154.7207 28.5737 -171.5868 5.1749 41.6243 -134.8519 62.0115 -178.6144 -58.6971 67.8292 -52.9118 -168.9086 -137.1863 102.0727 -13.9241 -99.2714 21.6552 143.9246 106.1276 -132.9458 -10.6764 33.8516 -83.2181 157.7561 159.5195 42.4499 -76.5759 -82.8118 160.1185 41.0927 31.8707 155.6568 -85.2929 -86.8328 36.9532 156.0035 155.7338 -80.4801 38.5701 -42.8822 -167.2954 74.7976 74.3514 -50.0618 -167.9688 -167.486 68.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 330 A 314 A 314 526 330 60 59 1130.9247827094 34 34 34 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 -0.0290923692 0.000000 1.366089 0.000000 2.266439 1.380086 0.000000 2.258051 2.192033 1.357745 0.000000 1.361863 2.153374 2.201639 1.378495 0.000000 2.090479 1.010370 2.138856 3.170937 3.123069 0.000000 3.292930 2.169559 1.085218 2.223871 3.269573 2.568052 0.000000 3.282324 3.260601 2.221971 1.085271 2.162670 4.217671 2.772019 0.000000 2.111327 3.137840 3.180747 2.131565 1.025300 4.073615 4.223559 2.541604 0.000000 2.956017 3.783655 4.551342 4.347114 3.400833 4.148398 5.444980 5.085948 3.364400 0.000000 3.526118 4.487331 5.408794 5.197756 4.090174 4.752094 6.337922 5.961455 3.944717 1.091444 0.000000 3.116684 3.557802 4.356855 4.451035 3.756414 3.732089 5.101226 5.256494 3.979034 1.092361 1.859779 0.000000 3.103611 4.005909 4.396697 3.827594 2.957078 4.641043 5.323021 4.324723 2.643646 1.364682 2.141750 2.135710 0.000000 3.155087 3.772579 3.848611 3.252012 2.760982 4.489255 4.672090 3.618424 2.607102 2.136641 3.110270 2.481276 1.092361 0.000000 3.666535 4.816671 5.134887 4.265184 3.216216 5.557614 6.142856 4.581559 2.463473 2.473989 2.752367 3.463532 1.459687 2.154777 0.000000 4.588861 5.816384 6.317310 5.524840 4.368092 6.444197 7.343961 5.892215 3.620188 2.890178 2.664877 3.957079 2.356376 3.279696 1.337975 0.000000 3.793199 4.919810 4.991377 3.885076 2.951326 5.790611 5.991290 3.976815 1.985804 3.485688 3.851482 4.393900 2.364849 2.632246 1.223405 2.239225 0.000000 5.441622 6.751803 7.205069 6.277812 5.087282 7.425945 8.262157 6.535239 4.198350 4.219944 3.885151 5.306664 3.652676 4.478770 2.341615 1.416284 2.625970 0.000000 5.087271 6.440236 6.932236 6.008643 4.755585 7.112473 8.010081 6.306130 3.878868 4.441099 4.088929 5.524952 3.969905 4.776775 2.663864 2.077371 2.679383 1.100677 0.000000 6.251388 7.565047 8.126328 7.273887 6.046033 8.157711 9.185374 7.585035 5.208520 4.725279 4.181227 5.786173 4.371818 5.285891 3.230722 2.018630 3.693029 1.095840 1.799437 0.000000 5.980720 7.242752 7.505648 6.444048 5.393290 8.006206 8.531252 6.519888 4.421949 4.880252 4.725791 5.938647 4.048173 4.678239 2.646679 2.081754 2.576924 1.099203 1.786735 1.800904 0.000000 1.534354 2.599759 3.752923 3.750000 2.607062 2.864392 4.722149 4.718688 2.904460 2.507010 2.594480 2.849576 3.137010 3.659962 3.576346 4.071664 4.027210 4.898745 4.518331 5.505067 5.673459 0.000000 2.759120 3.245562 4.605067 4.985891 4.051182 2.968987 5.378427 6.033231 4.486077 3.276586 3.123028 3.232369 4.318066 4.857768 4.954467 5.233206 5.565340 6.100961 5.754512 6.510245 6.990481 1.607149 0.000000 2.776833 4.030501 5.017868 4.687008 3.350296 4.387334 6.051028 5.485937 3.188457 3.205152 2.858453 3.926136 3.606870 4.376400 3.411289 3.513250 3.773916 3.932530 3.331647 4.441514 4.810324 1.609093 2.596820 0.000000 3.202261 3.406543 4.737909 5.274267 4.497565 2.966251 5.393155 6.327256 4.997856 3.162184 3.114895 2.778748 4.361341 4.820116 5.264134 5.559872 6.005934 6.601096 6.415420 6.971731 7.470958 2.317946 1.103597 3.498103 0.000000 3.014138 3.191984 4.547992 5.106910 4.336737 2.719443 5.202008 6.174264 4.916519 4.260330 4.206448 4.136270 5.194382 5.607223 5.801848 6.179637 6.258967 6.963388 6.501018 7.423341 7.822053 2.244935 1.109407 3.200199 1.768971 0.000000 3.923989 4.674827 5.993960 6.176892 5.048408 4.487641 6.837731 7.164437 5.229463 3.836541 3.231831 4.060284 4.900605 5.680374 5.234927 5.131223 5.924760 5.786528 5.397004 5.969613 6.799782 2.452225 1.540292 2.453118 2.213914 2.174026 0.000000 3.373037 4.681790 5.579399 5.103310 3.734931 5.104078 6.637923 5.804230 3.336602 2.848947 2.312100 3.766572 3.149573 4.086757 2.744565 2.533331 3.312666 2.971214 2.541455 3.399472 3.932167 2.264839 3.249032 1.103317 3.944252 4.061160 2.913274 0.000000 2.975973 4.243467 5.026599 4.510599 3.201262 4.742072 6.070259 5.182787 2.911282 3.976721 3.778241 4.743468 4.056782 4.700061 3.579634 3.807864 3.577553 3.930009 3.108663 4.571840 4.660729 2.302263 3.463554 1.103260 4.425979 3.834970 3.410968 1.762403 0.000000 3.850098 4.870725 6.044503 5.953831 4.698400 4.937273 6.991804 6.835495 4.681364 4.188084 3.592246 4.723593 4.906176 5.722753 4.825530 4.682805 5.285861 5.007580 4.385082 5.252436 5.993358 2.456776 2.444308 1.543767 3.416310 2.869872 1.534056 2.172863 2.214762 0.000000 4.361312 5.179377 6.454985 6.558124 5.393157 5.049648 7.321498 7.506153 5.458396 3.446121 2.631384 3.711290 4.598036 5.479440 4.961684 4.664222 5.829318 5.405720 5.205285 5.451439 6.449556 2.867748 2.172251 2.794692 2.447852 3.064895 1.104753 2.830745 3.861368 2.163665 0.000000 4.827056 5.413348 6.770427 7.079059 6.015381 5.065262 7.533510 8.094834 6.259452 4.857888 4.235932 4.962924 5.976370 6.734260 6.333597 6.179280 7.015198 6.776359 6.354639 6.876125 7.812992 3.440182 2.226495 3.441361 2.718059 2.458163 1.102233 3.941069 4.294378 2.207357 1.769403 0.000000 4.837851 5.928635 7.066477 6.870989 5.560230 6.025934 8.040831 7.691427 5.387920 4.786321 4.012562 5.427119 5.455962 6.373702 5.175699 4.757726 5.662407 4.855108 4.225492 4.895821 5.886091 3.436133 3.432219 2.226312 4.301561 3.905031 2.205387 2.435312 2.740335 1.102353 2.476201 2.639930 0.000000 4.049508 4.924823 6.072678 6.061057 4.906940 4.932284 6.959228 6.945277 5.000037 5.028652 4.568210 5.482280 5.680209 6.385400 5.590064 5.586399 5.874374 5.817310 5.062652 6.134504 6.738449 2.896180 2.786722 2.179045 3.851134 2.774349 2.160622 3.055507 2.434290 1.104487 3.064118 2.473621 1.769195 0.000000 C11H18BN2O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.9409 AuxInfo=1/0/N:27,30,23,24,3,4,1,22,2,5;10,18,13,15,17,16/E:(1,2)(3,4)(5,6)(9,10);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;s22;s22;s23;s23;s23;s24;s24;s24s27;s27;s27;s30;s30;/rC:1.5929,.2772,-.2543;2.8781,.5354,.1301;3.2122,1.8551,-.0969;2.1128,2.441,-.6368;1.142,1.4676,-.7383;3.4845,-.1775,.5107;4.1915,2.2623,.133;1.9429,3.4649,-.954;.1612,1.6525,-.9729;-.4283,-.0291,1.8808;-1.0387,-.9259,1.7608;.3928,-.0852,2.5991;-.8591,1.1809,1.4199;-.2515,2.0768,1.5661;-1.8709,1.3016,.3747;-2.9249,.4905,.5208;-1.7508,2.0351,-.597;-3.8375,.4415,-.5611;-3.3426,.0641,-1.469;-4.6367,-.244,-.2572;-4.251,1.4372,-.7749;.8088,-1.027,-.058;1.4669,-2.3549,.5636;-.4319,-1.4803,-.9769;1.7498,-2.3078,1.6293;2.3921,-2.617,.0103;.3897,-3.4191,.2816;-1.4008,-1.2575,-.4986;-.4686,-1.008,-1.9733;-.2437,-3.0106,-1.0545;-.3799,-3.3789,1.0732;.7764,-4.4513,.2707;-1.177,-3.5585,-1.2643;.457,-3.2572,-1.8719; 0.5854556 0.4807374 0.3152766 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= 329 329 329 329 329 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -714.043921137496 -714.043921137 1 0.7656 7.064330543010e+02 -3.921415847530e+03 1.370043181751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145501794 LenY= 3145392453 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. 0.7656 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10252 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 1.96D+02 8.70D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 2.05D+01 8.87D-01. 102 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 7.01D-01 1.31D-01. 102 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 1.50D-02 2.03D-02. 102 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 2.02D-04 1.76D-03. 102 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 2.14D-06 1.37D-04. 102 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 1.76D-08 1.26D-05. 61 vectors produced by pass 7 Test12= 3.03D-14 1.00D-09 XBig12= 1.38D-10 8.63D-07. 7 vectors produced by pass 8 Test12= 3.03D-14 1.00D-09 XBig12= 9.81D-13 7.07D-08. 3 vectors produced by pass 9 Test12= 3.03D-14 1.00D-09 XBig12= 7.65D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 785 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.179 2.217 172.001 -14.981 -4.600 128.854 192.594 -2.433 178.583 -5.436 -13.166 151.919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C N C C N H H H H C H H C H C O O C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00995 0.03639 -0.00433 0.00022 0.02502 -0.00194 -0.00018 -0.00048 -0.00162 -0.03024 0.00271 0.00292 0.04856 -0.00347 -0.01300 0.00696 0.02220 0.00079 0.00032 0.00001 0.00038 0.05193 -0.01180 -0.01851 0.00410 0.00726 -0.00009 0.00672 0.00292 0.00352 -0.00005 -0.00022 -0.00003 -0.00008 -11.18365 11.75733 -4.86496 0.24907 8.08436 -8.68701 -0.78767 -2.13426 -7.25212 -33.99186 12.10204 13.06688 54.59201 -15.52526 -14.61272 -4.21729 -13.45686 0.88392 1.44047 0.04201 1.67734 74.48289 -13.26685 -20.80790 18.30499 32.43043 -0.10353 30.05899 13.05098 3.96246 -0.20695 -0.99468 -0.13363 -0.36631 -3.99061 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0.291354e+07 6.464421 14.884880 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4125 1.4924 0.0153 3.7246 -77.2803 -98.6871 -99.7407 8.1310 4.7853 -0.9110 14.6224 -6.7844 -7.8380 8.1310 4.7853 -0.9110 11.0079 47.0804 -4.1426 14.4127 17.4998 -1.1476 -1.9004 4.4110 -2.2764 -1.6159 -1947.1481 -2064.5312 -568.1107 45.6935 94.4542 68.0919 -20.1119 22.2321 -17.1307 -710.1986 -511.3909 -446.9006 1.4548 -24.8024 -0.9899 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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) 0 2-A -714.0439211 0.765649 0. 0.750103 1.289E-9 1.961E-6 0.2875911 0.303734 -713.7401872 -713.739243 -713.8008876 9.5140474,-4.1627004,-5.351347,5.4124679,-6.3865307,-0.3613702 C01 [X(C11H18B1N2O2)] -1.2937235 -0.6276146 0.2823492 1.0185668 0.2973024 0.178647 1.7912484 0.6435288 0.6571315 -0.5892494 0.017544 -0.1650539 -1.2166317 -0.4344487 -0.1446535 0.3967954 -0.3489569 -0.0266785 0.4924048 0.1961111 -0.0788721 0.0286013 0.0213946 -0.0127816 -0.4933072 0.178712 -0.0522509 0.0124506 -0.0223912 -0.0983926 -0.0858683 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AuxInfo=1/0/N:27,30,23,24,3,4,1,22,2,5;10,18,13,15,17,16/E:(1,2)(3,4)(5,6)(9,10);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;s22;s22;s23;s23;s23;s24;s24;s24s27;s27;s27;s30;s30;/rC:-1.7821,-.0533,-.3689;-3.0249,-.2461,.1645;-3.271,-1.5857,.3872;-2.1583,-2.2515,-.0154;-1.268,-1.3091,-.4839;-3.6635,.5164,.3424;-4.2055,-1.9517,.8;-1.9285,-3.3121,-.0056;-.2885,-1.5048,-.7154;.3105,1.0269,1.4178;.8466,1.8711,.9805;-.4774,1.2634,2.1366;.8071,-.2413,1.3321;.275,-1.0761,1.7938;1.7741,-.6323,.3109;2.771,.2398,.1221;1.6622,-1.6423,-.3704;3.6249,-.0078,-.9804;3.0607,.0333,-1.9246;4.3848,.7816,-.9629;4.1002,-.9955,-.8983;-1.0879,1.2866,-.6466;-1.812,2.705,-.4302;.0706,1.4916,-1.7444;-2.0395,2.9838,.6131;-2.7793,2.7262,-.973;-.831,3.6818,-1.1056;1.075,1.4861,-1.2879;.0946,.7296,-2.5419;-.2336,2.9049,-2.2858;-.0238,3.9378,-.3963;-1.293,4.6339,-1.4137;.6456,3.408,-2.7206;-.9888,2.8397,-3.0892; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 96 C1[X(C11H18BN2O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.9409 AuxInfo=1/0/N:27,30,23,24,3,4,1,22,2,5;10,18,13,15,17,16/E:(1,2)(3,4)(5,6)(9,10);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;s22;s22;s23;s23;s23;s24;s24;s24s27;s27;s27;s30;s30;/rC:-1.7821,-.0533,-.3689;-3.0249,-.2461,.1645;-3.271,-1.5857,.3872;-2.1583,-2.2515,-.0154;-1.268,-1.3091,-.4839;-3.6635,.5164,.3424;-4.2055,-1.9517,.8;-1.9285,-3.3121,-.0056;-.2885,-1.5048,-.7154;.3105,1.0269,1.4178;.8466,1.8711,.9805;-.4774,1.2634,2.1366;.8071,-.2413,1.3321;.275,-1.0761,1.7938;1.7741,-.6323,.3109;2.771,.2398,.1221;1.6622,-1.6423,-.3704;3.6249,-.0078,-.9804;3.0607,.0333,-1.9246;4.3848,.7816,-.9629;4.1002,-.9955,-.8983;-1.0879,1.2866,-.6466;-1.812,2.705,-.4302;.0706,1.4916,-1.7444;-2.0395,2.9838,.6131;-2.7793,2.7262,-.973;-.831,3.6818,-1.1056;1.075,1.4861,-1.2879;.0946,.7296,-2.5419;-.2336,2.9049,-2.2858;-.0238,3.9378,-.3963;-1.293,4.6339,-1.4137;.6456,3.408,-2.7206;-.9888,2.8397,-3.0892; chk=81_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 33 34 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 11 12 12 1 1 12 1 1 12 1 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 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 3 0 0 1 1 0 1 1 0 1 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 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_COOME_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 846 A 748 A 748 1122 846 60 59 1130.9247827094 34 34 34 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 -0.0290923692 0.000000 1.366089 0.000000 2.266439 1.380086 0.000000 2.258051 2.192033 1.357745 0.000000 1.361863 2.153374 2.201639 1.378495 0.000000 2.090479 1.010370 2.138856 3.170937 3.123069 0.000000 3.292930 2.169559 1.085218 2.223871 3.269573 2.568052 0.000000 3.282324 3.260601 2.221971 1.085271 2.162670 4.217671 2.772019 0.000000 2.111327 3.137840 3.180747 2.131565 1.025300 4.073615 4.223559 2.541604 0.000000 2.956017 3.783655 4.551342 4.347114 3.400833 4.148398 5.444980 5.085948 3.364400 0.000000 3.526118 4.487331 5.408794 5.197756 4.090174 4.752094 6.337922 5.961455 3.944717 1.091444 0.000000 3.116684 3.557802 4.356855 4.451035 3.756414 3.732089 5.101226 5.256494 3.979034 1.092361 1.859779 0.000000 3.103611 4.005909 4.396697 3.827594 2.957078 4.641043 5.323021 4.324723 2.643646 1.364682 2.141750 2.135710 0.000000 3.155087 3.772579 3.848611 3.252012 2.760982 4.489255 4.672090 3.618424 2.607102 2.136641 3.110270 2.481276 1.092361 0.000000 3.666535 4.816671 5.134887 4.265184 3.216216 5.557614 6.142856 4.581559 2.463473 2.473989 2.752367 3.463532 1.459687 2.154777 0.000000 4.588861 5.816384 6.317310 5.524840 4.368092 6.444197 7.343961 5.892215 3.620188 2.890178 2.664877 3.957079 2.356376 3.279696 1.337975 0.000000 3.793199 4.919810 4.991377 3.885076 2.951326 5.790611 5.991290 3.976815 1.985804 3.485688 3.851482 4.393900 2.364849 2.632246 1.223405 2.239225 0.000000 5.441622 6.751803 7.205069 6.277812 5.087282 7.425945 8.262157 6.535239 4.198350 4.219944 3.885151 5.306664 3.652676 4.478770 2.341615 1.416284 2.625970 0.000000 5.087271 6.440236 6.932236 6.008643 4.755585 7.112473 8.010081 6.306130 3.878868 4.441099 4.088929 5.524952 3.969905 4.776775 2.663864 2.077371 2.679383 1.100677 0.000000 6.251388 7.565047 8.126328 7.273887 6.046033 8.157711 9.185374 7.585035 5.208520 4.725279 4.181227 5.786173 4.371818 5.285891 3.230722 2.018630 3.693029 1.095840 1.799437 0.000000 5.980720 7.242752 7.505648 6.444048 5.393290 8.006206 8.531252 6.519888 4.421949 4.880252 4.725791 5.938647 4.048173 4.678239 2.646679 2.081754 2.576924 1.099203 1.786735 1.800904 0.000000 1.534354 2.599759 3.752923 3.750000 2.607062 2.864392 4.722149 4.718688 2.904460 2.507010 2.594480 2.849576 3.137010 3.659962 3.576346 4.071664 4.027210 4.898745 4.518331 5.505067 5.673459 0.000000 2.759120 3.245562 4.605067 4.985891 4.051182 2.968987 5.378427 6.033231 4.486077 3.276586 3.123028 3.232369 4.318066 4.857768 4.954467 5.233206 5.565340 6.100961 5.754512 6.510245 6.990481 1.607149 0.000000 2.776833 4.030501 5.017868 4.687008 3.350296 4.387334 6.051028 5.485937 3.188457 3.205152 2.858453 3.926136 3.606870 4.376400 3.411289 3.513250 3.773916 3.932530 3.331647 4.441514 4.810324 1.609093 2.596820 0.000000 3.202261 3.406543 4.737909 5.274267 4.497565 2.966251 5.393155 6.327256 4.997856 3.162184 3.114895 2.778748 4.361341 4.820116 5.264134 5.559872 6.005934 6.601096 6.415420 6.971731 7.470958 2.317946 1.103597 3.498103 0.000000 3.014138 3.191984 4.547992 5.106910 4.336737 2.719443 5.202008 6.174264 4.916519 4.260330 4.206448 4.136270 5.194382 5.607223 5.801848 6.179637 6.258967 6.963388 6.501018 7.423341 7.822053 2.244935 1.109407 3.200199 1.768971 0.000000 3.923989 4.674827 5.993960 6.176892 5.048408 4.487641 6.837731 7.164437 5.229463 3.836541 3.231831 4.060284 4.900605 5.680374 5.234927 5.131223 5.924760 5.786528 5.397004 5.969613 6.799782 2.452225 1.540292 2.453118 2.213914 2.174026 0.000000 3.373037 4.681790 5.579399 5.103310 3.734931 5.104078 6.637923 5.804230 3.336602 2.848947 2.312100 3.766572 3.149573 4.086757 2.744565 2.533331 3.312666 2.971214 2.541455 3.399472 3.932167 2.264839 3.249032 1.103317 3.944252 4.061160 2.913274 0.000000 2.975973 4.243467 5.026599 4.510599 3.201262 4.742072 6.070259 5.182787 2.911282 3.976721 3.778241 4.743468 4.056782 4.700061 3.579634 3.807864 3.577553 3.930009 3.108663 4.571840 4.660729 2.302263 3.463554 1.103260 4.425979 3.834970 3.410968 1.762403 0.000000 3.850098 4.870725 6.044503 5.953831 4.698400 4.937273 6.991804 6.835495 4.681364 4.188084 3.592246 4.723593 4.906176 5.722753 4.825530 4.682805 5.285861 5.007580 4.385082 5.252436 5.993358 2.456776 2.444308 1.543767 3.416310 2.869872 1.534056 2.172863 2.214762 0.000000 4.361312 5.179377 6.454985 6.558124 5.393157 5.049648 7.321498 7.506153 5.458396 3.446121 2.631384 3.711290 4.598036 5.479440 4.961684 4.664222 5.829318 5.405720 5.205285 5.451439 6.449556 2.867748 2.172251 2.794692 2.447852 3.064895 1.104753 2.830745 3.861368 2.163665 0.000000 4.827056 5.413348 6.770427 7.079059 6.015381 5.065262 7.533510 8.094834 6.259452 4.857888 4.235932 4.962924 5.976370 6.734260 6.333597 6.179280 7.015198 6.776359 6.354639 6.876125 7.812992 3.440182 2.226495 3.441361 2.718059 2.458163 1.102233 3.941069 4.294378 2.207357 1.769403 0.000000 4.837851 5.928635 7.066477 6.870989 5.560230 6.025934 8.040831 7.691427 5.387920 4.786321 4.012562 5.427119 5.455962 6.373702 5.175699 4.757726 5.662407 4.855108 4.225492 4.895821 5.886091 3.436133 3.432219 2.226312 4.301561 3.905031 2.205387 2.435312 2.740335 1.102353 2.476201 2.639930 0.000000 4.049508 4.924823 6.072678 6.061057 4.906940 4.932284 6.959228 6.945277 5.000037 5.028652 4.568210 5.482280 5.680209 6.385400 5.590064 5.586399 5.874374 5.817310 5.062652 6.134504 6.738449 2.896180 2.786722 2.179045 3.851134 2.774349 2.160622 3.055507 2.434290 1.104487 3.064118 2.473621 1.769195 0.000000 C11H18BN2O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.9409 AuxInfo=1/0/N:27,30,23,24,3,4,1,22,2,5;10,18,13,15,17,16/E:(1,2)(3,4)(5,6)(9,10);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:34nC3NC3C3NHHHHC3HHC3HC3OO1CHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s1;s22;s22;s23;s23;s23;s24;s24;s24s27;s27;s27;s30;s30;/rC:1.5929,.2772,-.2543;2.8781,.5354,.1301;3.2122,1.8551,-.0969;2.1128,2.441,-.6368;1.142,1.4676,-.7383;3.4845,-.1775,.5107;4.1915,2.2623,.133;1.9429,3.4649,-.954;.1612,1.6525,-.9729;-.4283,-.0291,1.8808;-1.0387,-.9259,1.7608;.3928,-.0852,2.5991;-.8591,1.1809,1.4199;-.2515,2.0768,1.5661;-1.8709,1.3016,.3747;-2.9249,.4905,.5208;-1.7508,2.0351,-.597;-3.8375,.4415,-.5611;-3.3426,.0641,-1.469;-4.6367,-.244,-.2572;-4.251,1.4372,-.7749;.8088,-1.027,-.058;1.4669,-2.3549,.5636;-.4319,-1.4803,-.9769;1.7498,-2.3078,1.6293;2.3921,-2.617,.0103;.3897,-3.4191,.2816;-1.4008,-1.2575,-.4986;-.4686,-1.008,-1.9733;-.2437,-3.0106,-1.0545;-.3799,-3.3789,1.0732;.7764,-4.4513,.2707;-1.177,-3.5585,-1.2643;.457,-3.2572,-1.8719; 0.5854556 0.4807374 0.3152766 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= 838 838 838 838 838 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -714.457138468578 -714.637820452640 -0.180681984061 -714.824969646049 -0.187149193409 -714.825246084389 -0.000276438340 -714.825292670116 -0.000046585726 -714.825303379818 -0.000010709702 -714.825304234904 -0.000000855086 -714.825304581432 -0.000000346529 -714.825304717729 -0.000000136297 -714.825304798041 -0.000000080312 -714.825304826633 -0.000000028591 -714.825304830143 -0.000000003511 -714.825304830488 -0.000000000345 -714.825304830586 -0.000000000098 -714.825304830613 -0.000000000027 -714.825304831 15 0.7653 7.109978263183e+02 -3.927388296437e+03 1.370669474947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144278306 LenY= 3143561744 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. 0.7653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C N C C N H H H H C H H C H C O O C H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.01472 0.01589 -0.00369 -0.00182 0.00982 -0.00193 -0.00019 -0.00049 -0.00164 -0.01808 0.00283 0.00303 0.01565 -0.00325 -0.01169 0.00287 0.00928 0.00074 0.00034 0.00001 0.00038 0.01659 -0.00743 -0.01291 0.00431 0.00786 -0.00019 0.00723 0.00306 0.00279 -0.00006 -0.00024 -0.00001 -0.00010 -16.54729 5.13415 -4.14793 -2.04110 3.17359 -8.63554 -0.84809 -2.21105 -7.34114 -20.32014 12.65202 13.54906 17.58862 -14.54609 -13.14634 -1.74096 -5.62322 0.82684 1.53954 0.04305 1.70098 23.78923 -8.35257 -14.51088 19.27151 35.15422 -0.21619 32.33484 13.67484 3.13698 -0.28317 -1.08938 -0.04390 -0.45497 -5.90448 1.83199 -1.48008 -0.72831 1.13241 -3.08138 -0.30262 -0.78896 -2.61950 -7.25073 4.51456 4.83464 6.27606 -5.19041 -4.69094 -0.62122 -2.00650 0.29504 0.54935 0.01536 0.60695 8.48859 -2.98040 -5.17784 6.87655 12.54390 -0.07714 11.53788 4.87952 1.11935 -0.10104 -0.38872 -0.01566 -0.16235 -5.51958 1.71257 -1.38360 -0.68084 1.05859 -2.88051 -0.28289 -0.73753 -2.44874 -6.77807 4.22026 4.51948 5.86693 -4.85205 -4.38515 -0.58072 -1.87570 0.27580 0.51354 0.01436 0.56739 7.93523 -2.78612 -4.84031 6.42828 11.72619 -0.07211 10.78574 4.56144 1.04638 -0.09445 -0.36338 -0.01464 -0.15176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.058103 -0.111773 -0.002004 -0.010773 -0.086214 0.002066 0.002592 -0.002384 0.007591 -0.003824 -0.000220 -0.001513 0.015565 -0.000274 0.009134 -0.017643 0.074810 0.002245 0.001329 0.001897 0.002101 -0.022683 0.000124 -0.001583 -0.001640 -0.000039 -0.002479 0.004043 -0.000003 -0.002311 -0.001624 -0.001335 -0.000337 -0.001912 -0.023549 -0.114514 0.001811 -0.008804 -0.093250 -0.001214 -0.000361 0.003924 -0.010081 0.020885 -0.002744 -0.002062 -0.140989 0.005584 0.004967 0.028414 0.034091 -0.001240 -0.001128 -0.000871 -0.001237 -0.069492 0.001591 -0.000153 0.001545 0.003825 0.005941 -0.001084 -0.002121 0.005548 0.003803 0.002956 0.001466 0.002328 0.081652 0.226287 0.000192 0.019578 0.179464 -0.000853 -0.002232 -0.001540 0.002490 -0.017061 0.002963 0.003576 0.125425 -0.005310 -0.014101 -0.010771 -0.108900 -0.001005 -0.000201 -0.001026 -0.000864 0.092175 -0.001715 0.001736 0.000095 -0.003786 -0.003462 -0.002959 0.002125 -0.003236 -0.002179 -0.001620 -0.001129 -0.000417 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -0.024687 -0.024382 0.000320 -0.001248 -0.017026 -0.011130 0.002375 -0.000019 -0.005661 0.009203 -0.002211 -0.001001 -0.062898 0.014039 -0.025946 -0.037396 -0.170975 0.000672 0.000461 0.000762 -0.000459 -0.055577 -0.006070 -0.002237 -0.003214 -0.004335 0.001005 0.002912 0.000705 0.002292 0.002096 0.000306 0.001675 0.000827 -0.042118 -0.096763 -0.003495 -0.013424 -0.084441 0.005315 0.000461 -0.000784 0.001636 0.029084 -0.005553 -0.003878 -0.226189 -0.006160 -0.007354 -0.022927 -0.043102 0.001867 0.001934 0.000703 0.001391 -0.136284 -0.002543 -0.004245 0.002839 -0.000314 -0.000539 0.003475 0.004467 0.000825 -0.000765 -0.000138 0.000701 0.000585 0.086635 0.102263 0.006628 0.009448 0.058592 -0.005201 0.000546 -0.001937 -0.002961 -0.022917 0.000244 0.000486 0.082616 0.014029 0.010107 0.050574 0.028829 0.000542 0.000560 0.000357 -0.000342 0.089126 0.001852 0.001245 -0.005154 -0.001477 -0.000331 0.002225 0.002192 0.001966 -0.001709 -0.000206 0.001341 0.003266 0.2995 0.8644 -0.4038 0.9243 -0.1578 0.3475 -0.2367 0.4773 0.8463 -0.0726 -0.0697 0.1423 -9.738 -9.356 19.095 -3.475 -3.338 6.813 -3.248 -3.121 6.369 1 C 13 -0.3207 0.8881 -0.3294 0.9145 0.3809 0.1366 -0.2468 0.2574 0.9343 -0.1436 -0.1364 0.28 -5.54 -5.26 10.8 -1.977 -1.877 3.854 -1.848 -1.755 3.602 2 N 14 0.4922 -0.524 0.6951 0.8442 0.4821 -0.2343 -0.2123 0.7021 0.6797 -0.0073 -9.0E-4 0.0081 -0.977 -0.114 1.091 -0.349 -0.041 0.389 -0.326 -0.038 0.364 3 C 13 0.8446 -0.3511 0.4042 0.4209 0.902 -0.0959 -0.3309 0.2511 0.9096 -0.0167 -0.0104 0.0271 -2.238 -1.394 3.633 -0.799 -0.498 1.296 -0.747 -0.465 1.212 4 C 13 0.96 -0.0035 0.28 0.0575 0.9811 -0.1848 -0.2741 0.1935 0.942 -0.1108 -0.1053 0.2161 -4.273 -4.061 8.333 -1.525 -1.449 2.973 -1.425 -1.354 2.78 5 N 14 0.6369 0.7685 0.0612 -0.3604 0.2267 0.9048 0.6815 -0.5983 0.4214 -0.0109 -0.0043 0.0151 -5.79 -2.28 8.07 -2.066 -0.814 2.88 -1.932 -0.761 2.692 6 H 1 0.0754 -0.3402 0.9373 -0.4931 0.8043 0.3316 0.8667 0.4872 0.1071 -0.0024 -0.0016 0.004 -1.277 -0.849 2.126 -0.456 -0.303 0.759 -0.426 -0.283 0.709 7 H 1 0.7592 0.1764 0.6265 -0.65 0.2531 0.7165 0.0322 0.9512 -0.3068 -0.003 -0.0015 0.0045 -1.62 -0.807 2.426 -0.578 -0.288 0.866 -0.54 -0.269 0.809 8 H 1 0.2596 0.9518 0.1637 -0.3468 -0.0663 0.9356 0.9013 -0.2996 0.3128 -0.0121 0.0021 0.01 -6.474 1.117 5.357 -2.31 0.399 1.912 -2.16 0.373 1.787 9 H 1 -0.5626 0.3259 0.7598 0.8051 0.4247 0.4141 -0.1877 0.8447 -0.5013 -0.0484 0.016 0.0324 -6.499 2.145 4.353 -2.319 0.766 1.553 -2.168 0.716 1.452 10 C 13 0.7096 0.5397 0.4529 -0.3502 0.828 -0.438 -0.6114 0.1522 0.7765 -0.0054 -0.0019 0.0074 -2.906 -1.034 3.939 -1.037 -0.369 1.406 -0.969 -0.345 1.314 11 H 1 0.8379 0.3558 0.414 -0.262 0.9275 -0.2668 -0.4789 0.1151 0.8703 -0.0039 -0.0019 0.0058 -2.057 -1.024 3.081 -0.734 -0.365 1.099 -0.686 -0.342 1.028 12 H 1 -0.2803 0.8434 -0.4583 0.747 0.4915 0.4476 -0.6028 0.2169 0.7679 -0.165 -0.1613 0.3263 -22.138 -21.652 43.79 -7.899 -7.726 15.625 -7.384 -7.222 14.607 13 C 13 0.5237 -0.5688 0.6341 0.711 -0.1181 -0.6932 0.4692 0.8139 0.3426 -0.023 0.0034 0.0196 -12.262 1.813 10.448 -4.375 0.647 3.728 -4.09 0.605 3.485 14 H 1 0.4695 0.693 -0.5472 0.5294 0.275 0.8025 0.7066 -0.6665 -0.2378 -0.0206 -0.0155 0.0361 -2.763 -2.079 4.842 -0.986 -0.742 1.728 -0.922 -0.693 1.615 15 C 13 -0.2039 -0.619 0.7585 0.8928 0.2003 0.4035 -0.4017 0.7594 0.5118 -0.0459 -0.0364 0.0823 3.32 2.633 -5.953 1.185 0.94 -2.124 1.107 0.878 -1.986 16 O 17 0.5617 0.4848 0.6704 -0.367 -0.5803 0.7271 0.7415 -0.6544 -0.1481 -0.1242 -0.1102 0.2343 8.985 7.971 -16.956 3.206 2.844 -6.05 2.997 2.659 -5.656 17 O 17 -0.332 -0.3583 0.8726 -0.3085 0.9154 0.2586 0.8914 0.1834 0.4144 -0.0019 -0.0013 0.0033 -0.26 -0.176 0.436 -0.093 -0.063 0.156 -0.087 -0.059 0.146 18 C 13 -0.4316 -0.4686 0.7708 -0.3984 0.8657 0.3032 0.8093 0.1762 0.5604 -0.0016 -0.0011 0.0028 -0.867 -0.61 1.477 -0.309 -0.218 0.527 -0.289 -0.204 0.493 19 H 1 -0.0391 -0.5835 0.8112 -0.3387 0.7715 0.5386 0.9401 0.2537 0.2278 -0.0013 -0.001 0.0023 -0.703 -0.51 1.213 -0.251 -0.182 0.433 -0.234 -0.17 0.405 20 H 1 -0.2283 0.5765 0.7846 0.3211 0.8053 -0.4983 0.9191 -0.1382 0.369 -0.0015 -0.0012 0.0027 -0.811 -0.644 1.456 -0.289 -0.23 0.519 -0.271 -0.215 0.486 21 H 1 0.7002 -0.359 0.6171 0.4918 0.8691 -0.0525 -0.5175 0.3403 0.7851 -0.1143 -0.1063 0.2206 -19.57 -18.206 37.776 -6.983 -6.496 13.479 -6.528 -6.073 12.601 22 B 11 0.765 0.6039 0.2237 0.0264 -0.3765 0.9261 -0.6435 0.7025 0.3039 -0.0054 -0.0025 0.008 -0.726 -0.341 1.067 -0.259 -0.122 0.381 -0.242 -0.114 0.356 23 C 13 0.8304 0.2689 0.488 -0.0141 0.8857 -0.464 -0.557 0.3785 0.7393 -0.0048 -8.0E-4 0.0056 -0.644 -0.103 0.748 -0.23 -0.037 0.267 -0.215 -0.034 0.249 24 C 13 -0.0347 0.6447 0.7636 0.9121 0.3327 -0.2394 -0.4084 0.6882 -0.5996 -0.0044 -0.0036 0.0079 -2.34 -1.898 4.238 -0.835 -0.677 1.512 -0.781 -0.633 1.414 25 H 1 0.4 0.3557 0.8447 0.7462 0.4087 -0.5255 -0.5321 0.8405 -0.102 -0.0046 -0.0022 0.0067 -2.431 -1.169 3.601 -0.868 -0.417 1.285 -0.811 -0.39 1.201 26 H 1 0.4115 -0.0117 0.9113 0.9036 -0.1255 -0.4096 0.1191 0.992 -0.0411 -0.0037 -0.0024 0.0061 -0.497 -0.319 0.815 -0.177 -0.114 0.291 -0.166 -0.106 0.272 27 C 13 -0.238 -0.3582 0.9028 -0.4995 0.8423 0.2025 0.833 0.4028 0.3794 -0.0048 -0.0023 0.007 -2.539 -1.214 3.753 -0.906 -0.433 1.339 -0.847 -0.405 1.252 28 H 1 -0.6063 -0.4974 0.6205 -0.5406 0.83 0.1371 0.5832 0.2523 0.7721 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON214 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-714.8253048 S2=0.765305 S2-1=0. S2A=0.750104 RMSD=6.980e-09 Dipole=-1.3250925,-0.5433225,0.2815136 Quadrupole=9.2165271,-3.9906688,-5.2258583,5.5523758,-6.2652289,-0.4472348 PG=C01 [X(C11H18B1N2O2)] 0 -1.7820718193 -0.0532696229 -0.3689010883 0 -3.0248707837 -0.2460861721 0.1644567178 0 -3.2709827129 -1.5856601915 0.3871876763 0 -2.1583170771 -2.2515140899 -0.0154093358 0 -1.2680171317 -1.309129416 -0.483945712 0 -3.6634534717 0.5164026901 0.3424200295 0 -4.2054602175 -1.951736798 0.8000283248 0 -1.9285328558 -3.312134189 -0.0055833532 0 -0.2885302624 -1.5048234052 -0.7153517021 0 0.3104619694 1.0269459928 1.4178477369 0 0.8465578848 1.8710646532 0.9804520886 0 -0.4773580656 1.2634161972 2.1366480575 0 0.8071005436 -0.2412595572 1.3320529016 0 0.2749562397 -1.0760669716 1.7937584741 0 1.7740547527 -0.6323277398 0.3109014688 0 2.7710304102 0.2397685306 0.1220535551 0 1.6622426816 -1.6423105763 -0.3703861637 0 3.624886565 -0.0078139859 -0.9804409882 0 3.0607086827 0.0333089015 -1.9246343736 0 4.3847795854 0.7815652769 -0.9629053883 0 4.1001817976 -0.9955348134 -0.8982816265 0 -1.087941347 1.2866114266 -0.6466476198 0 -1.8119863518 2.7050065759 -0.4302159363 0 0.0705881001 1.4915792493 -1.7443625119 0 -2.0395032674 2.9838278166 0.613058218 0 -2.779310413 2.726227592 -0.9730020208 0 -0.831040424 3.6817594284 -1.1056396186 0 1.0750387306 1.4861259962 -1.2879004351 0 0.0945674908 0.7296039207 -2.5418599008 0 -0.233590804 2.904905428 -2.2858424226 0 -0.0237647164 3.9378016562 -0.3962537079 0 -1.2930107284 4.6339094064 -1.4137181324 0 0.6456275751 3.4079993486 -2.7206445663 0 -0.9887833394 2.8397170119 -3.0891644648