Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 21-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 70 71 325 (5D, 7F) def2SVP 90 90 C1[X(C11H15BIN2O2)] C1[X(C11H15BIN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 329.84536999999995 0 2 AuxInfo=1/0/N:13,12,14,11,15,16,22;24,29,4,5,2,1,3,6,23,28/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:32nBC3NC3C3NHHHHC3C3C3C3C3C3HHHHHIOCHHHOCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s16;s1;s23;s24;s24;s24;s1;s28;s29;s29;s29;/rC:2.0857,2.1506,.0574;2.536,.711,.0671;2.8819,-.0954,-1.0056;3.2446,-1.36,-.5913;3.1359,-1.3822,.7603;2.7108,-.131,1.1532;2.841,.2227,-1.9619;3.5481,-2.1393,-1.2832;3.3249,-2.1854,1.4654;2.4965,.1494,2.0982;-1.2838,1.1939,-.2613;-2.0654,2.3487,-.2395;-3.4364,2.269,-.0006;-4.03,1.0265,.2184;-3.2606,-.137,.2014;-1.8896,-.0417,-.0382;-.2075,1.2611,-.4378;-1.5885,3.3166,-.4099;-4.0439,3.1762,.0158;-5.1037,.956,.4061;-3.7286,-1.1076,.3745;-.701,-1.7831,-.0595;1.9419,2.917,-1.2706;1.7007,4.3002,-.9997;.7997,4.4006,-.4313;2.5207,4.7028,-.4425;1.6013,4.8323,-1.9227;1.7218,2.8675,1.3709;.304,2.8367,1.5546;-.1727,3.3321,.7347;-.0279,1.8205,1.599;.0518,3.3346,2.4676; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=84_PhI_a.log chk=84_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 11 12 14 12 12 14 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 16 12 1 1 1 16 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 0 1 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 18 23 24 24 24 28 29 29 29 2 23 28 3 6 4 7 5 8 6 9 10 12 16 17 13 18 14 19 15 20 16 21 22 30 24 25 26 27 29 30 31 32 1.5085 1.54 1.54 1.3858 1.3853 1.3793 1.0086 1.3561 1.0854 1.3787 1.0854 1.0087 1.3946 1.3941 1.0928 1.394 1.0924 1.3943 1.0919 1.395 1.0923 1.395 1.0914 2.1085 1.8207 1.43 1.07 1.07 1.07 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 23 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 16 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 12 1 23 23 23 25 25 26 1 28 28 28 30 30 31 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 23 24 24 24 24 24 24 28 29 29 29 29 29 29 30 23 28 28 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 17 17 13 18 18 14 19 19 15 20 20 16 21 21 15 22 22 30 24 25 26 27 26 27 27 29 30 31 32 31 32 32 29 120.5542 120.6194 118.8022 128.6732 128.5151 102.8113 111.509 122.7015 125.7718 107.056 122.7076 130.2363 107.0897 130.2154 122.6947 111.5336 122.6012 125.7835 119.2064 120.236 120.5524 120.4318 119.1202 120.4478 119.7742 120.1477 120.0781 120.4323 120.2016 119.3661 119.1553 120.2162 120.6285 120.9997 119.0444 119.9555 104.4154 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 145.5071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 28 28 2 28 2 23 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 17 17 12 12 17 17 11 11 18 18 11 13 12 12 19 19 13 13 20 20 14 14 21 21 12 1 1 1 1 1 1 28 31 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 23 23 23 28 28 28 29 29 29 2 2 2 2 23 23 28 28 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 16 16 16 16 13 13 13 13 18 18 14 14 14 14 15 15 15 15 16 16 16 16 30 24 24 24 29 29 29 30 30 30 3 6 3 6 24 24 29 29 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 15 22 15 22 14 19 14 19 30 30 15 20 15 20 16 21 16 21 11 22 11 22 29 25 26 27 30 31 32 18 18 18 0.7751 -179.4844 178.9633 -1.2963 -171.3953 10.3841 -97.4123 80.8072 179.9003 -1.5488 0.1086 178.6594 -179.9669 3.1448 -0.1748 -177.063 -0.0054 179.9348 -178.5024 1.4379 -0.1028 179.7656 179.963 -0.1686 0.1795 176.9479 -179.701 -2.9327 -0.1423 179.7229 -179.3178 0.5475 0.1821 -179.5962 179.3549 -0.4234 0.0156 179.9822 -179.8478 0.1188 -50.3362 129.529 0.0746 -179.9908 -179.8919 0.0427 -0.0362 179.9191 -179.9713 -0.016 -0.0935 179.6829 179.9514 -0.2722 -9.7765 -60.0235 59.9765 179.9765 -60.0235 59.9765 179.9765 141.1343 21.1343 -98.8657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 343 A 325 A 572 343 1395.9097224042 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 85 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00084 0.00127 0.00222 0.00343 0.00619 0.00974 0.01496 0.01646 0.01941 0.02030 0.02074 0.02140 0.02144 0.02160 0.02167 0.02206 0.02231 0.02285 0.02389 0.02445 0.02749 0.03197 0.04097 0.04307 0.05465 0.06729 0.09169 0.10142 0.10449 0.11418 0.12209 0.12869 0.13844 0.14966 0.15649 0.15843 0.15987 0.15996 0.16002 0.16009 0.16082 0.16140 0.16254 0.16805 0.17153 0.17995 0.21302 0.21474 0.22022 0.22372 0.22676 0.23532 0.23631 0.23966 0.24754 0.29266 0.30262 0.33047 0.34554 0.34594 0.34653 0.34713 0.35358 0.35365 0.36167 0.36235 0.36840 0.37199 0.37265 0.37473 0.37642 0.39546 0.41664 0.42223 0.42578 0.43345 0.43615 0.46185 0.46274 0.46484 0.46616 0.46803 0.47026 0.48164 0.49132 0.52383 0.54655 0.60482 1.14173 -6.59116830e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.83822 2.62978 2.63451 2.63356 2.63153 2.61762 1.90502 2.56138 2.05140 2.61077 2.05118 1.90633 2.63732 2.63250 2.06126 2.63149 2.06187 2.63681 2.06352 2.63442 2.06396 2.63919 2.06226 3.98545 7.52458 2.63868 2.08462 2.08118 2.08983 2.64570 2.08877 2.08737 2.07961 2.04183 2.08832 2.15303 2.23554 2.23186 1.80941 1.92939 2.14124 2.21059 1.87564 2.14060 2.26692 1.87914 2.26631 2.13772 1.93087 2.14048 2.20141 2.08024 2.09414 2.10869 2.10154 2.07870 2.10243 2.09194 2.09521 2.09602 2.10080 2.09889 2.08347 2.07967 2.09843 2.10508 2.11210 2.08451 2.08631 1.10096 2.13809 1.95770 1.90632 1.93986 1.89146 1.88610 1.88019 2.11786 1.96896 1.95046 1.89777 1.87363 1.88097 1.88934 1.62715 -0.00256 -3.00277 3.13640 0.13619 -3.04762 0.09672 -1.94874 1.19004 -3.01749 0.18735 0.00937 -3.06897 3.00601 0.01047 -0.02118 -3.01673 0.00573 -3.12924 3.08095 -0.05402 -0.01872 3.12896 3.11560 -0.01990 0.02558 3.01485 -3.12156 -0.13228 -0.01231 3.09529 -3.13838 -0.03077 0.01164 -3.10505 3.13757 0.02089 0.00329 3.13851 -3.10385 0.03137 -1.90945 1.19814 0.00666 3.14135 -3.12856 0.00612 -0.00735 3.13051 3.14109 -0.00423 -0.00187 3.11479 -3.13971 -0.02306 1.20983 0.46474 2.56207 -1.64896 -1.03105 1.08212 -3.11659 1.19564 -0.96068 -2.99232 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 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 -0.00057 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00006 0.00005 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00039 0.00007 0.00007 0.00005 0.00005 0.00036 0.00038 -0.00064 -0.00066 0.00002 0.00004 0.00001 0.00003 -0.00003 0.00016 -0.00003 0.00016 0.00001 -0.00003 -0.00001 -0.00006 -0.00003 0.00000 0.00002 0.00005 0.00004 -0.00016 0.00001 -0.00019 0.00001 -0.00001 -0.00000 -0.00002 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0.00014 0.00021 0.00009 0.00016 0.00009 0.00014 0.00031 0.00026 0.00058 -0.00118 0.00052 -0.00124 -0.00050 0.00078 -0.00045 0.00083 -0.00041 -0.00003 0.00144 0.00181 0.00011 0.00035 -0.00030 -0.00007 0.00022 -0.00111 0.00000 -0.00133 -0.00002 0.00001 -0.00006 -0.00004 0.00001 -0.00003 0.00005 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00034 -0.00032 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00005 0.00001 0.00005 0.00007 -0.00000 -0.00002 -0.00002 -0.00030 -0.00028 -0.00026 0.00006 0.00007 0.00003 -0.00002 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00172 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00009 -0.00003 -0.00006 0.00010 -0.00011 0.00000 0.00001 0.00007 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00011 -0.00008 -0.00002 0.00001 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3.98546 7.52286 2.63866 2.08463 2.08119 2.08983 2.64571 2.08877 2.08736 2.07963 2.04192 2.08829 2.15297 2.23564 2.23175 1.80941 1.92940 2.14131 2.21062 1.87563 2.14060 2.26693 1.87915 2.26629 2.13773 1.93085 2.14037 2.20133 2.08023 2.09415 2.10870 2.10155 2.07874 2.10239 2.09194 2.09520 2.09602 2.10079 2.09889 2.08348 2.07966 2.09844 2.10508 2.11211 2.08453 2.08627 1.10107 2.13813 1.95771 1.90632 1.93986 1.89144 1.88610 1.88019 2.11786 1.96887 1.95046 1.89779 1.87370 1.88097 1.88933 1.62741 -0.00235 -3.00249 3.13654 0.13640 -3.04716 0.09724 -1.94907 1.18964 -3.01690 0.18622 0.00990 -3.07017 3.00549 0.01141 -0.02166 -3.01574 0.00534 -3.12930 3.08238 -0.05226 -0.01864 3.12931 3.11532 -0.01992 0.02584 3.01358 -3.12154 -0.13380 -0.01232 3.09529 -3.13844 -0.03083 0.01164 -3.10509 3.13762 0.02090 0.00329 3.13855 -3.10386 0.03140 -1.90967 1.19793 0.00667 3.14134 -3.12858 0.00608 -0.00737 3.13049 3.14109 -0.00423 -0.00185 3.11485 -3.13970 -0.02300 1.20959 0.46458 2.56188 -1.64914 -1.03074 1.08247 -3.11624 1.19545 -0.96088 -2.99254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.001644 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.039823e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 18 23 24 24 24 28 29 29 29 2 23 28 3 6 4 7 5 8 6 9 10 12 16 17 13 18 14 19 15 20 16 21 22 30 24 25 26 27 29 30 31 32 1.5019 1.3916 1.3941 1.3936 1.3925 1.3852 1.0081 1.3554 1.0856 1.3816 1.0854 1.0088 1.3956 1.3931 1.0908 1.3925 1.0911 1.3953 1.092 1.3941 1.0922 1.3966 1.0913 2.109 3.9818 1.3963 1.1031 1.1013 1.1059 1.4 1.1053 1.1046 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 23 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 16 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 12 1 23 23 23 25 25 26 1 28 28 28 30 30 31 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 23 24 24 24 24 24 24 28 29 29 29 29 29 29 30 23 28 28 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 17 17 13 18 18 14 19 19 15 20 20 16 21 21 15 22 22 30 24 25 26 27 26 27 27 29 30 31 32 31 32 32 29 116.9881 119.6522 123.3595 128.0869 127.876 103.6713 110.5458 122.6841 126.6574 107.4662 122.6476 129.8849 107.6669 129.8499 122.4823 110.6307 122.6404 126.1315 119.1892 119.9855 120.8193 120.4096 119.101 120.4605 119.8591 120.0467 120.0933 120.367 120.2575 119.3743 119.1561 120.2314 120.6122 121.0143 119.4337 119.5368 63.0806 122.5036 112.1681 109.2238 111.1459 108.3729 108.0657 107.7269 121.3443 112.8129 111.7529 108.7344 107.3509 107.7717 108.2511 93.2287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 28 28 2 28 2 23 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 17 17 12 12 17 17 11 11 18 18 11 13 12 12 19 19 13 13 20 20 14 14 21 21 12 1 1 1 1 1 1 28 31 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 23 23 23 28 28 28 29 29 2 2 2 2 23 23 28 28 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 16 16 16 16 13 13 13 13 18 18 14 14 14 14 15 15 15 15 16 16 16 16 30 24 24 24 29 29 29 30 30 3 6 3 6 24 24 29 29 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 15 22 15 22 14 19 14 19 30 30 15 20 15 20 16 21 16 21 11 22 11 22 29 25 26 27 30 31 32 18 18 -0.1468 -172.0458 179.7022 7.8033 -174.6155 5.5415 -111.6546 68.1843 -172.8896 10.7346 0.5369 -175.8389 172.2319 0.5997 -1.2136 -172.8458 0.3284 -179.2922 176.5257 -3.0948 -1.0727 179.2762 178.5108 -1.1402 1.4654 172.7383 -178.8522 -7.5792 -0.7054 177.3473 -179.8157 -1.7631 0.6667 -177.906 179.7694 1.1967 0.1883 179.8236 -177.8377 1.7976 -109.4034 68.6482 0.3816 179.9858 -179.2535 0.3507 -0.421 179.3652 179.9713 -0.2425 -0.1071 178.4642 -179.8924 -1.3211 69.3182 26.6279 146.7958 -94.4785 -59.075 62.0009 -178.5674 68.5054 -55.0431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0255052300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84536999999995 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2.165308 4.320732 4.976816 4.310337 2.479915 0.000000 4.822191 4.088399 4.071874 4.003680 3.943984 3.980079 4.493089 4.436124 4.323844 4.314422 3.040235 4.354978 4.889341 4.365036 3.054369 2.108456 3.107079 5.188205 5.981273 5.206057 3.132294 0.000000 1.540000 2.647430 3.166757 4.522302 4.902405 3.969383 2.923302 5.305261 5.952575 4.394972 3.793809 4.176621 5.564087 6.438502 6.209593 4.995261 2.838197 3.655708 6.127936 7.503140 7.145496 5.526514 0.000000 2.426256 3.836501 4.551584 5.881230 6.119491 5.029018 4.341957 6.705250 7.125937 5.240235 4.370603 4.309271 5.613778 6.711348 6.763588 5.715522 3.632270 3.483464 5.940991 7.711072 7.785293 6.607520 1.430000 0.000000 2.637228 4.108092 4.987881 6.259981 6.349714 5.167001 4.895336 7.144840 7.304098 5.229747 3.827922 3.529284 4.761759 5.927302 6.121774 5.207774 3.297099 2.622842 5.015969 6.886027 7.176027 6.374048 2.051796 1.070000 0.000000 2.636834 4.024267 4.844639 6.107711 6.233233 5.093900 4.741602 6.969670 7.192699 5.214358 5.178762 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AuxInfo=1/0/N:13,12,14,11,15,16,22;24,29,4,5,2,1,3,6,23,28/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:32nBC3NC3C3NHHHHC3C3C3C3C3C3HHHHHIOCHHHOCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s16;s1;s23;s24;s24;s24;s1;s28;s29;s29;s29;/rC:2.6035,-.4324,.6206;1.8097,-1.6168,.1486;1.9242,-2.3023,-1.0594;.9091,-3.2361,-1.1866;.138,-3.1527,-.075;.6892,-2.1882,.7463;2.6887,-2.1534,-1.6994;.8177,-3.8878,-2.05;-.7548,-3.7077,.1954;.2833,-1.8285,1.5969;-.2027,.486,-1.1945;.8408,1.3036,-1.6307;.8285,2.6688,-1.3562;-.2311,3.2233,-.6374;-1.2744,2.4169,-.1851;-1.2495,1.0496,-.4684;-.1846,-.583,-1.4108;1.6813,.8537,-2.1613;1.6495,3.3026,-1.6978;-.2472,4.2932,-.4182;-2.0969,2.8512,.3858;-2.7967,-.1898,.2515;3.5827,.0551,-.2398;4.46,1.0783,.1248;4.6209,1.1198,1.2154;5.4331,.9128,-.3636;4.0817,2.0642,-.2038;2.3354,.1238,1.8705;1.7682,1.3978,1.9943;2.3821,2.1877,1.5244;.764,1.445,1.5366;1.6713,1.6392,3.0636; 0.4424993 0.2350399 0.1838748 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 343 343 343 343 343 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 32 MxSgA2= 32. 1 0.7553 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 B C N C C N H H H H C C C C C C H H H H H I O C H H H O C H H H 11 13 14 13 13 14 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 17 13 1 1 1 17 13 1 1 1 0.03157 -0.00452 0.06223 -0.00482 -0.00510 0.06304 -0.00363 -0.00062 -0.00060 -0.00359 0.01205 -0.00020 0.00052 -0.00007 0.00071 -0.00062 -0.00063 0.00008 0.00003 -0.00000 0.00001 0.00000 0.02477 -0.00135 0.00069 0.00073 -0.00017 0.01872 0.02535 -0.00005 -0.00010 0.00038 45.28948 -5.07697 20.10835 -5.42274 -5.73120 20.36700 -16.20990 -2.75178 -2.69076 -16.05056 13.54127 -0.22553 0.58509 -0.07468 0.79605 -0.69383 -2.82262 0.35827 0.11820 -0.00167 0.04344 0.00029 -15.01266 -1.51224 3.09235 3.24649 -0.74765 -11.34569 28.50371 -0.20274 -0.45904 1.68377 16.16041 -1.81159 7.17516 -1.93497 -2.04503 7.26745 -5.78410 -0.98190 -0.96013 -5.72724 4.83186 -0.08048 0.20877 -0.02665 0.28405 -0.24758 -1.00718 0.12784 0.04218 -0.00060 0.01550 0.00010 -5.35689 -0.53960 1.10343 1.15843 -0.26678 -4.04842 10.17083 -0.07234 -0.16380 0.60081 15.10695 -1.69349 6.70742 -1.80883 -1.91172 6.79370 -5.40704 -0.91790 -0.89754 -5.35389 4.51688 -0.07523 0.19516 -0.02491 0.26554 -0.23144 -0.94152 0.11951 0.03943 -0.00056 0.01449 0.00010 -5.00768 -0.50443 1.03150 1.08291 -0.24939 -3.78451 9.50781 -0.06763 -0.15312 0.56164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.203955 0.269786 0.481254 0.025234 0.024048 0.480797 -0.008001 -0.003358 -0.003091 -0.008219 0.012629 0.000772 0.000937 0.000909 0.001491 0.002995 0.013992 0.000166 0.000281 0.000502 0.001005 0.003036 0.245785 -0.004282 -0.003187 -0.001277 -0.001829 0.061178 0.002088 -0.001787 0.001923 -0.001689 -0.091273 -0.129815 -0.237118 -0.007138 -0.007098 -0.241130 -0.019534 0.004257 0.003675 -0.018397 -0.005215 0.001271 -0.000161 -0.000200 -0.000696 -0.001234 -0.005064 0.001398 0.000222 -0.000157 -0.000462 -0.001072 -0.099423 0.006763 0.006131 0.004397 0.003039 -0.023947 0.002492 0.004583 -0.001294 0.000873 -0.112682 -0.139971 -0.244137 -0.018096 -0.016950 -0.239668 0.027534 -0.000899 -0.000583 0.026616 -0.007414 -0.002043 -0.000776 -0.000709 -0.000795 -0.001760 -0.008927 -0.001564 -0.000503 -0.000345 -0.000543 -0.001964 -0.146362 -0.002481 -0.002944 -0.003120 -0.001210 -0.037231 -0.004580 -0.002797 -0.000630 0.000815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.039454 -0.056877 -0.102198 -0.004296 -0.001989 -0.089578 -0.000474 0.000580 0.001595 -0.002855 -0.009138 -0.002059 -0.001168 -0.000611 -0.000660 -0.000009 -0.009074 -0.002059 -0.000709 -0.000367 -0.000125 0.000635 -0.079909 0.002084 -0.000314 0.004113 0.001332 0.013694 -0.010485 -0.004371 -0.002945 -0.001498 0.041127 0.043712 0.063234 0.003778 0.005217 0.085876 -0.004730 0.000461 -0.000939 -0.003188 -0.002213 0.000036 0.000139 -0.000111 -0.000044 -0.000576 0.004363 0.000283 0.000015 -0.000049 -0.000072 0.000141 0.030192 -0.000599 0.000050 -0.000323 -0.000648 0.026714 -0.006258 -0.000436 -0.005123 -0.001384 -0.006762 -0.006089 -0.005773 0.000544 -0.001779 -0.013486 -0.010988 0.005103 -0.005089 0.013273 0.001035 0.000452 -0.000035 -0.000043 0.000012 -0.000517 -0.001682 -0.000388 -0.000011 0.000016 -0.000002 0.000096 0.001546 -0.002322 -0.000711 -0.000960 -0.002728 -0.009189 0.007191 0.001248 0.003686 0.003234 -0.1169 0.0777 0.9901 0.1382 0.9885 -0.0612 0.9835 -0.1297 0.1263 -0.1181 -0.0964 0.2144 -20.215 -16.5 36.716 -7.213 -5.888 13.101 -6.743 -5.504 12.247 1 B 11 -0.1032 0.0127 0.9946 0.1381 0.9904 0.0016 0.985 -0.1375 0.1039 -0.1446 -0.1378 0.2823 -19.402 -18.485 37.887 -6.923 -6.596 13.519 -6.472 -6.166 12.638 2 C 13 0.1608 0.7892 -0.5928 0.0145 0.5986 0.8009 0.9869 -0.1373 0.0848 -0.2536 -0.2473 0.5009 -9.781 -9.538 19.319 -3.49 -3.403 6.893 -3.263 -3.182 6.444 3 N 14 -0.0939 -0.083 0.9921 0.1185 0.9885 0.0939 0.9885 -0.1264 0.083 -0.0185 -0.0076 0.0261 -2.482 -1.02 3.502 -0.886 -0.364 1.25 -0.828 -0.34 1.168 4 C 13 -0.1158 0.1417 0.9831 0.0854 0.9875 -0.1322 0.9896 -0.0686 0.1264 -0.0178 -0.007 0.0249 -2.391 -0.944 3.335 -0.853 -0.337 1.19 -0.798 -0.315 1.112 5 C 13 0.0346 0.8248 0.5644 -0.1642 -0.5523 0.8173 0.9858 -0.121 0.1164 -0.2541 -0.2478 0.5019 -9.801 -9.558 19.358 -3.497 -3.41 6.907 -3.269 -3.188 6.457 6 N 14 0.1076 0.9685 0.2245 0.9873 -0.1306 0.0901 -0.1166 -0.212 0.9703 -0.0221 -0.0084 0.0305 -11.809 -4.466 16.275 -4.214 -1.593 5.807 -3.939 -1.49 5.429 7 H 1 -0.1365 -0.5116 0.8483 0.9883 -0.129 0.0812 0.0679 0.8495 0.5232 -0.0041 -0.0034 0.0074 -2.161 -1.812 3.973 -0.771 -0.647 1.418 -0.721 -0.604 1.325 8 H 1 -0.1713 0.5695 0.8039 0.9698 -0.0464 0.2394 0.1736 0.8207 -0.5444 -0.004 -0.0034 0.0074 -2.128 -1.814 3.942 -0.759 -0.647 1.406 -0.71 -0.605 1.315 9 H 1 0.1376 0.9581 -0.2511 0.9856 -0.1073 0.1307 -0.0982 0.2655 0.9591 -0.0223 -0.0083 0.0306 -11.89 -4.445 16.335 -4.243 -1.586 5.829 -3.966 -1.483 5.449 10 H 1 0.3815 0.922 -0.0666 0.1185 0.0227 0.9927 0.9168 -0.3866 -0.1006 -0.0091 -0.0077 0.0167 -1.217 -1.027 2.244 -0.434 -0.367 0.801 -0.406 -0.343 0.749 11 C 13 -0.1739 -0.2307 0.9574 0.7323 0.6197 0.2823 -0.6584 0.7502 0.0611 -0.0022 -0.001 0.0031 -0.29 -0.128 0.418 -0.103 -0.046 0.149 -0.097 -0.043 0.139 12 C 13 0.5225 0.7918 -0.3164 0.1255 0.2957 0.947 0.8434 -0.5345 0.0551 -9.0E-4 -8.0E-4 0.0017 -0.123 -0.103 0.226 -0.044 -0.037 0.081 -0.041 -0.034 0.075 13 C 13 0.16 0.2579 0.9528 0.372 0.8783 -0.3002 0.9143 -0.4025 -0.0446 -7.0E-4 -4.0E-4 0.0012 -0.099 -0.06 0.159 -0.035 -0.021 0.057 -0.033 -0.02 0.053 14 C 13 0.2683 0.9633 -5.0E-4 0.0178 -0.0045 0.9998 0.9632 -0.2683 -0.0183 -9.0E-4 -8.0E-4 0.0017 -0.118 -0.107 0.225 -0.042 -0.038 0.08 -0.039 -0.036 0.075 15 C 13 0.0978 0.4998 0.8606 -0.0705 0.8661 -0.4949 0.9927 0.0123 -0.1199 -0.0021 -9.0E-4 0.0031 -0.285 -0.126 0.411 -0.102 -0.045 0.147 -0.095 -0.042 0.137 16 C 13 -0.177 0.0105 0.9842 0.3617 0.9307 0.0552 0.9153 -0.3657 0.1685 -0.0097 -0.0087 0.0184 -5.191 -4.637 9.828 -1.852 -1.655 3.507 -1.732 -1.547 3.278 17 H 1 -0.048 0.0951 0.9943 0.8031 0.5955 -0.0181 -0.5939 0.7977 -0.105 -0.0016 -0.0014 0.003 -0.861 -0.73 1.591 -0.307 -0.26 0.568 -0.287 -0.243 0.531 18 H 1 -0.0421 -0.0257 0.9988 0.6911 0.7212 0.0477 0.7216 -0.6922 0.0126 -5.0E-4 -5.0E-4 0.001 -0.268 -0.245 0.513 -0.096 -0.087 0.183 -0.09 -0.082 0.171 19 H 1 0.1185 0.1448 0.9823 0.3925 0.9019 -0.1803 0.9121 -0.4069 -0.0501 -3.0E-4 -3.0E-4 7.0E-4 -0.186 -0.171 0.357 -0.066 -0.061 0.127 -0.062 -0.057 0.119 20 H 1 0.0549 0.108 0.9926 0.0781 0.9906 -0.1121 0.9954 -0.0836 -0.046 -5.0E-4 -5.0E-4 0.001 -0.292 -0.251 0.544 -0.104 -0.09 0.194 -0.097 -0.084 0.181 21 H 1 -0.016 -0.095 0.9953 -0.152 0.9841 0.0915 0.9883 0.1498 0.0302 -0.002 -0.0012 0.0031 -0.212 -0.125 0.337 -0.076 -0.045 0.12 -0.071 -0.042 0.112 22 I 127 -0.1169 -0.2129 0.9701 0.1917 0.9535 0.2324 0.9745 -0.2131 0.0706 -0.1503 -0.1151 0.2654 10.878 8.329 -19.208 3.882 2.972 -6.854 3.629 2.778 -6.407 23 O 17 0.9823 -0.1586 0.1001 -0.0595 0.2424 0.9684 0.1778 0.9571 -0.2287 -0.0047 -0.003 0.0077 -0.628 -0.406 1.034 -0.224 -0.145 0.369 -0.209 -0.135 0.345 24 C 13 0.9914 0.0236 -0.1284 0.1262 0.0813 0.9887 -0.0338 0.9964 -0.0776 -0.0032 -0.003 0.0062 -1.708 -1.598 3.307 -0.609 -0.57 1.18 -0.57 -0.533 1.103 25 H 1 0.7601 -0.4514 -0.4674 0.4579 -0.1381 0.8782 0.461 0.8816 -0.1017 -0.0035 -0.0031 0.0067 -1.879 -1.674 3.553 -0.67 -0.597 1.268 -0.627 -0.558 1.185 26 H 1 -0.0074 0.4405 0.8977 0.9753 -0.1952 0.1038 0.221 0.8763 -0.4281 -0.0025 -0.0022 0.0047 -1.357 -1.155 2.512 -0.484 -0.412 0.896 -0.453 -0.385 0.838 27 H 1 -0.2606 0.4396 0.8595 -3.0E-4 0.8903 -0.4555 0.9654 0.119 0.2319 -0.05 -0.0193 0.0693 3.62 1.393 -5.013 1.292 0.497 -1.789 1.208 0.465 -1.672 28 O 17 -0.12 -0.6 0.791 0.7639 0.453 0.4596 -0.634 0.6594 0.404 -0.0091 -0.0079 0.017 -1.219 -1.059 2.278 -0.435 -0.378 0.813 -0.407 -0.353 0.76 29 C 13 0.8706 0.4647 -0.1615 0.2046 -0.0434 0.9779 -0.4474 0.8844 0.1329 -0.004 -0.0029 0.007 -2.155 -1.57 3.725 -0.769 -0.56 1.329 -0.719 -0.524 1.243 30 H 1 0.3818 -0.4642 0.7992 0.6214 0.769 0.1497 0.6841 -0.4395 -0.5821 -0.0052 -0.003 0.0082 -2.784 -1.577 4.361 -0.993 -0.563 1.556 -0.929 -0.526 1.455 31 H 1 -5.02965785e-01 -6.44480616e-01 1.62665642e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 5 6 7 6 6 7 1 1 1 1 6 6 6 6 6 6 1 1 1 1 1 53 8 6 1 1 1 8 6 1 1 1 -0.012040839 0.050102717 -0.003378414 -0.001672453 0.004355755 -0.002501205 -0.000023686 0.002674582 -0.005187819 -0.000317222 0.000808055 0.001460368 -0.000110911 0.000090658 -0.001665935 -0.002245775 0.003139538 0.005872712 -0.000232134 0.000974506 -0.000592623 -0.000010221 0.000307949 -0.000151434 -0.000068548 0.000382659 0.000185952 0.000386554 0.001277434 0.000531202 -0.003892446 -0.004373410 -0.005516681 -0.006935299 -0.001757585 -0.004890302 0.001704623 0.000601659 -0.000420739 -0.000103765 -0.001459480 0.000449392 -0.001309408 0.000778196 0.000373762 0.001115364 0.000943324 -0.001127579 -0.002550900 -0.001115745 -0.003542567 -0.003909735 -0.001366436 -0.002665795 0.000039644 -0.000008406 -0.000169623 0.000052759 0.000006515 0.000044612 0.000048759 0.000039432 0.000054269 0.000013551 0.000329709 0.000131613 0.002671292 -0.024680899 0.067040252 0.008218059 -0.034060401 -0.010429013 -0.016830480 0.009714856 0.010001596 0.014110391 0.013119079 0.011847694 -0.001926268 0.008233598 -0.019642483 0.004939619 -0.034025374 -0.053306738 0.045783449 0.002520985 0.002296500 -0.010419274 0.008623264 -0.008369321 -0.010403327 -0.017213753 0.004753466 -0.004081372 0.011037020 0.018514881 0.067040252 0.013757689 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7550 0.7546 0.7547 0.7547 0.7546 0.7547 0.7546 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7546 0.7546 0.7546 0.7547 0.7546 0.7547 0.7546 0.7546 0.7546 0.7546 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7544 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7544 0.7544 0.7544 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7545 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 0.7544 open 1 1 1 -1010.07410466243 -1010.07410607330 -0.000001410878 -1010.07410616049 -0.000000087186 -1010.07410616372 -0.000000003230 -1010.07410616568 -0.000000001956 -1010.07410616590 -0.000000000227 -1010.07410616597 -0.000000000069 -1010.07410616600 -0.000000000029 -1010.07410616601 -0.000000000007 -1010.07410616602 -0.000000000009 -1010.07410617 10 0.7544 8.184881844884e+02 -5.142911981231e+03 1.886893994804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620158 LenY= 1572502068 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. 0.7544 (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 B C N C C N H H H H C C C C C C H H H H H I O C H H H O C H H H 11 13 14 13 13 14 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 17 13 1 1 1 17 13 1 1 1 0.01046 0.02432 0.05889 -0.00427 -0.00772 0.06245 -0.00365 -0.00066 -0.00041 -0.00350 0.00213 0.00089 0.00034 0.00029 -0.00022 0.00133 0.00022 0.00005 -0.00003 -0.00004 -0.00000 -0.00000 0.01913 -0.00224 0.00032 0.00039 0.00138 0.02530 0.02154 -0.00014 -0.00002 -0.00023 15.00353 27.34248 19.02906 -4.80269 -8.67615 20.17699 -16.29315 -2.97169 -1.82199 -15.63935 2.39172 0.99646 0.38308 0.32498 -0.24603 1.49307 0.96767 0.20487 -0.14538 -0.15697 -0.00759 -0.00014 -11.59773 -2.51774 1.42823 1.72337 6.14640 -15.33748 24.21437 -0.63951 -0.09064 -1.00910 5.35363 9.75648 6.79004 -1.71372 -3.09587 7.19965 -5.81380 -1.06037 -0.65013 -5.58051 0.85343 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2.01575 2.01799 2.02776 2.04077 2.04278 2.05165 2.05695 2.07410 2.08296 2.10089 2.11214 2.13380 2.14416 2.15430 2.20043 2.23509 2.24423 2.24951 2.28293 2.28964 2.31187 2.34828 2.35614 2.37643 2.38305 2.39061 2.39978 2.40877 2.42930 2.43368 2.44219 2.44677 2.46021 2.47540 2.49393 2.50379 2.59096 2.61386 2.61681 2.68827 2.69752 2.72345 2.75759 2.76848 2.77197 2.79926 2.80752 2.82156 2.83400 2.84039 2.85083 2.88350 2.89936 2.91645 2.93104 2.95102 2.96440 2.96706 2.97321 2.98514 3.01854 3.04877 3.10542 3.13553 3.14951 3.15858 3.19593 3.19895 3.20490 3.25839 3.28043 3.41664 3.43569 3.53191 3.56857 3.63912 3.68045 3.68776 3.71999 18.81109 18.99923 19.38916 56.56558 2-A. -3.55615612e-03 1.63743236e-01 -4.48041006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0090 0.4162 -1.1388 1.2125 -121.4578 -107.4675 -119.2219 6.4083 -9.4707 5.3301 -5.4087 8.5816 -3.1728 6.4083 -9.4707 5.3301 -103.0758 -4.9372 14.2748 -41.5594 4.3340 -3.9261 -33.2159 -20.4242 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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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1010.0741062 0.754437 0. 0.750013 9.037E-9 8.339E-6 -3.7335729,1.6631461,2.0704268,-8.8818358,-4.8905085,-2.4295048 C01 [X(C11H15B1I1N2O2)] -0.2503811 -0.0038764 -0.4060289 0.000009028 -0.000017396 -0.000008343 -0.000008241 0.000008435 -0.000016371 0.000012353 -0.000001438 0.000011837 0.000000146 -0.000002310 0.000002717 -0.000015447 0.000007400 -0.000000833 0.000005726 0.000001897 0.000016694 -0.000002940 -0.000003420 -0.000001015 -0.000000491 0.000000457 0.000000250 0.000003339 0.000000042 0.000000474 -0.000005061 0.000000344 -0.000007903 0.000004620 -0.000003001 -0.000000116 0.000010883 -0.000007200 0.000000786 0.000002054 0.000002885 0.000007298 0.000000147 0.000003455 -0.000007179 -0.000001862 -0.000008055 0.000002829 0.000002354 0.000007283 -0.000009160 0.000001989 0.000002307 -0.000003037 -0.000001628 0.000009999 0.000004015 0.000000276 0.000000860 -0.000002476 0.000000298 0.000001393 -0.000002823 0.000000101 0.000001068 -0.000001973 -0.000001567 0.000002004 -0.000000201 -0.000011569 -0.000004760 0.000035303 0.000001689 -0.000010881 -0.000000239 0.000001643 0.000003397 0.000005020 0.000004026 0.000004374 0.000000204 -0.000002161 -0.000001417 0.000002954 0.000001692 0.000016004 -0.000025910 -0.000016999 -0.000024867 -0.000004223 0.000013031 0.000010542 -0.000012568 -0.000005371 -0.000000881 0.000003853 -0.000002060 0.000001481 0.000010137 329.84536999999995 AuxInfo=1/0/N:13,12,14,11,15,16,22;24,29,4,5,2,1,3,6,23,28/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:32nBC3NC3C3NHHHHC3C3C3C3C3C3HHHHHIOCHHHOCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s16;s1;s23;s24;s24;s24;s1;s28;s29;s29;s29;/rC:1.6941,2.2704,.2813;2.1923,.8961,-.0631;2.5251,.3919,-1.319;2.7915,-.9653,-1.243;2.6261,-1.3407,.0488;2.2827,-.2147,.772;2.6087,.9769,-2.1357;3.0822,-1.5543,-2.1073;2.731,-2.3187,.5078;1.9957,-.1933,1.7388;-.8762,.0842,-.5108;-1.1707,1.2933,-1.1426;-2.2573,2.059,-.7276;-3.055,1.6179,.3288;-2.7658,.4181,.9771;-1.6735,-.3401,.5498;-.0216,-.5086,-.8395;-.5197,1.6456,-1.9441;-2.4806,3.0055,-1.2243;-3.9087,2.2135,.6597;-3.3851,.0803,1.8097;-1.196,-2.1327,1.553;1.5414,3.1687,-.7706;1.1923,4.5059,-.5707;1.5046,4.8738,.4213;1.6782,5.1264,-1.3399;.0997,4.6508,-.6618;1.4067,2.5876,1.6081;.0929,2.8174,2.0338;-.393,3.6505,1.4938;-.5426,1.9237,1.9013;.1079,3.0741,3.1038; Gaussian 16 GINC-BERON204 GRUFOR coments ES64L-G16RevC.02 90 C1[X(C11H15BIN2O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84536999999995 AuxInfo=1/0/N:13,12,14,11,15,16,22;24,29,4,5,2,1,3,6,23,28/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:32nBC3NC3C3NHHHHC3C3C3C3C3C3HHHHHIOCHHHOCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s16;s1;s23;s24;s24;s24;s1;s28;s29;s29;s29;/rC:1.6941,2.2704,.2813;2.1923,.8961,-.0631;2.5251,.3919,-1.319;2.7915,-.9653,-1.243;2.6261,-1.3407,.0488;2.2827,-.2147,.772;2.6087,.9769,-2.1357;3.0823,-1.5543,-2.1073;2.731,-2.3187,.5078;1.9957,-.1933,1.7388;-.8762,.0842,-.5108;-1.1707,1.2933,-1.1426;-2.2573,2.059,-.7276;-3.055,1.6179,.3288;-2.7658,.4181,.9771;-1.6735,-.3401,.5498;-.0216,-.5086,-.8395;-.5197,1.6456,-1.9441;-2.4806,3.0055,-1.2243;-3.9087,2.2135,.6597;-3.3851,.0803,1.8097;-1.196,-2.1327,1.553;1.5414,3.1687,-.7706;1.1923,4.5059,-.5707;1.5046,4.8738,.4213;1.6782,5.1264,-1.3399;.0997,4.6508,-.6618;1.4067,2.5876,1.6081;.0929,2.8174,2.0338;-.393,3.6505,1.4938;-.5426,1.9237,1.9013;.1079,3.0741,3.1038; 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 11 12 14 12 12 14 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 16 12 1 1 1 16 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 0 1 1 1 0 0 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "84_PhI_a.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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 14 14 15 15 16 18 23 24 24 24 28 29 29 29 2 23 28 3 6 4 7 5 8 6 9 10 12 16 17 13 18 14 19 15 20 16 21 22 30 24 25 26 27 29 30 31 32 1.5019 1.3916 1.3941 1.3936 1.3925 1.3852 1.0081 1.3554 1.0856 1.3816 1.0854 1.0088 1.3956 1.3931 1.0908 1.3925 1.0911 1.3953 1.092 1.3941 1.0922 1.3966 1.0913 2.109 3.9818 1.3963 1.1031 1.1013 1.1059 1.4 1.1053 1.1046 1.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 23 1 1 3 2 2 4 3 3 5 4 4 6 2 2 5 12 12 16 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 12 1 23 23 23 25 25 26 1 28 28 28 30 30 31 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 23 24 24 24 24 24 24 28 29 29 29 29 29 29 30 23 28 28 3 6 6 4 7 7 5 8 8 6 9 9 5 10 10 16 17 17 13 18 18 14 19 19 15 20 20 16 21 21 15 22 22 30 24 25 26 27 26 27 27 29 30 31 32 31 32 32 29 116.9881 119.6522 123.3595 128.0869 127.876 103.6713 110.5458 122.6841 126.6574 107.4662 122.6476 129.8849 107.6669 129.8499 122.4823 110.6307 122.6404 126.1315 119.1892 119.9855 120.8193 120.4096 119.101 120.4605 119.8591 120.0467 120.0933 120.367 120.2575 119.3743 119.1561 120.2314 120.6122 121.0143 119.4337 119.5368 63.0806 122.5036 112.1681 109.2238 111.1459 108.3729 108.0657 107.7269 121.3443 112.8129 111.7529 108.7344 107.3509 107.7717 108.2511 93.2287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 28 28 2 28 2 23 1 1 6 6 1 1 3 3 2 2 7 7 3 3 8 8 4 4 9 9 16 16 17 17 12 12 17 17 11 11 18 18 11 13 12 12 19 19 13 13 20 20 14 14 21 21 12 1 1 1 1 1 1 28 31 32 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 23 23 23 28 28 28 29 29 29 2 2 2 2 23 23 28 28 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 16 16 16 16 13 13 13 13 18 18 14 14 14 14 15 15 15 15 16 16 16 16 30 24 24 24 29 29 29 30 30 30 3 6 3 6 24 24 29 29 4 7 4 7 5 10 5 10 5 8 5 8 6 9 6 9 2 10 2 10 13 18 13 18 15 22 15 22 14 19 14 19 30 30 15 20 15 20 16 21 16 21 11 22 11 22 29 25 26 27 30 31 32 18 18 18 -0.1468 -172.0458 179.7022 7.8033 -174.6155 5.5415 -111.6546 68.1843 -172.8896 10.7346 0.5369 -175.8389 172.2319 0.5997 -1.2136 -172.8458 0.3284 -179.2922 176.5257 -3.0948 -1.0727 179.2762 178.5108 -1.1402 1.4654 172.7383 -178.8522 -7.5792 -0.7054 177.3473 -179.8157 -1.7631 0.6667 -177.906 179.7694 1.1967 0.1883 179.8236 -177.8377 1.7976 -109.4034 68.6482 0.3816 179.9858 -179.2535 0.3507 -0.421 179.3652 179.9713 -0.2425 -0.1071 178.4642 -179.8924 -1.3211 69.3182 26.6279 146.7958 -94.4785 -59.075 62.0009 -178.5674 68.5054 -55.0431 -171.4471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00038 0.00073 0.00136 0.00226 0.00267 0.00348 0.00811 0.01188 0.01427 0.01579 0.01635 0.01666 0.01694 0.01847 0.02189 0.02321 0.02468 0.02495 0.02648 0.02691 0.02930 0.02960 0.03087 0.03514 0.04699 0.05170 0.06290 0.07355 0.08122 0.08815 0.08841 0.09629 0.09955 0.10463 0.10650 0.10878 0.10954 0.11112 0.11602 0.11888 0.12321 0.13080 0.13889 0.14136 0.14685 0.15896 0.16577 0.17597 0.19073 0.19127 0.19247 0.19343 0.22014 0.22693 0.23205 0.24380 0.24819 0.28528 0.29800 0.31543 0.32582 0.32875 0.33437 0.33907 0.33928 0.34174 0.35284 0.36109 0.36414 0.36488 0.36642 0.36708 0.36800 0.37190 0.38384 0.38439 0.41110 0.43075 0.43313 0.43658 0.44353 0.45097 0.46261 0.49124 0.49329 0.49537 0.49783 0.52931 0.56369 1.09486 Angle between quadratic step and forces= 83.66 degrees. 1 2 3 0.00141570 0.00000174 0.00000000 0.00000099 0.00000058 0.00000058 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 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 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 2.83822 2.62978 2.63451 2.63356 2.63153 2.61762 1.90502 2.56138 2.05140 2.61077 2.05118 1.90633 2.63732 2.63250 2.06126 2.63149 2.06187 2.63681 2.06352 2.63442 2.06396 2.63919 2.06226 3.98545 7.52458 2.63868 2.08462 2.08118 2.08983 2.64570 2.08877 2.08737 2.07961 2.04183 2.08832 2.15303 2.23554 2.23186 1.80941 1.92939 2.14124 2.21059 1.87564 2.14060 2.26692 1.87914 2.26631 2.13772 1.93087 2.14048 2.20141 2.08024 2.09414 2.10869 2.10154 2.07870 2.10243 2.09194 2.09521 2.09602 2.10080 2.09889 2.08347 2.07967 2.09843 2.10508 2.11210 2.08451 2.08631 1.10096 2.13809 1.95770 1.90632 1.93986 1.89146 1.88610 1.88019 2.11786 1.96896 1.95046 1.89777 1.87363 1.88097 1.88934 1.62715 -0.00256 -3.00277 3.13640 0.13619 -3.04762 0.09672 -1.94874 1.19004 -3.01749 0.18735 0.00937 -3.06897 3.00601 0.01047 -0.02118 -3.01673 0.00573 -3.12924 3.08095 -0.05402 -0.01872 3.12896 3.11560 -0.01990 0.02558 3.01485 -3.12156 -0.13228 -0.01231 3.09529 -3.13838 -0.03077 0.01164 -3.10505 3.13757 0.02089 0.00329 3.13851 -3.10385 0.03137 -1.90945 1.19814 0.00666 3.14135 -3.12856 0.00612 -0.00735 3.13051 3.14109 -0.00423 -0.00187 3.11479 -3.13971 -0.02306 1.20983 0.46474 2.56207 -1.64896 -1.03105 1.08212 -3.11659 1.19564 -0.96068 -2.99232 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00006 -0.00006 0.00004 -0.00003 -0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00760 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00003 0.00017 -0.00012 -0.00005 0.00023 -0.00027 0.00001 0.00002 0.00017 0.00010 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00006 -0.00022 -0.00012 -0.00004 0.00002 0.00002 0.00001 0.00010 -0.00011 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00003 0.00007 -0.00010 0.00100 0.00015 0.00003 0.00003 0.00000 -0.00004 -0.00002 -0.00000 0.00013 -0.00012 0.00004 -0.00001 0.00008 0.00003 -0.00001 0.00102 0.00031 0.00059 0.00005 0.00033 0.00125 0.00153 -0.00172 -0.00200 0.00155 -0.00308 0.00130 -0.00333 -0.00141 0.00141 -0.00120 0.00161 -0.00094 -0.00034 0.00392 0.00452 0.00015 0.00088 -0.00051 0.00022 0.00068 -0.00226 0.00002 -0.00292 -0.00001 -0.00011 -0.00008 -0.00017 -0.00001 -0.00009 0.00005 -0.00003 0.00001 0.00004 0.00010 0.00013 -0.00027 -0.00035 0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 0.00004 0.00012 0.00004 0.00013 -0.00148 -0.00053 -0.00055 -0.00053 0.00134 0.00139 0.00138 -0.00034 -0.00037 -0.00041 -0.00005 -0.00004 -0.00006 -0.00006 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00760 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00001 0.00003 0.00017 -0.00012 -0.00005 0.00023 -0.00027 0.00001 0.00002 0.00016 0.00010 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00006 -0.00022 -0.00012 -0.00004 0.00002 0.00002 0.00001 0.00010 -0.00011 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00003 0.00007 -0.00010 0.00100 0.00015 0.00003 0.00003 0.00000 -0.00004 -0.00002 -0.00000 0.00013 -0.00012 0.00004 -0.00001 0.00008 0.00003 -0.00001 0.00102 0.00031 0.00059 0.00005 0.00033 0.00125 0.00153 -0.00172 -0.00200 0.00155 -0.00308 0.00130 -0.00333 -0.00141 0.00141 -0.00120 0.00161 -0.00094 -0.00034 0.00392 0.00452 0.00015 0.00088 -0.00051 0.00022 0.00068 -0.00226 0.00002 -0.00292 -0.00001 -0.00011 -0.00008 -0.00017 -0.00001 -0.00009 0.00005 -0.00003 0.00001 0.00004 0.00010 0.00013 -0.00027 -0.00035 0.00002 -0.00002 -0.00001 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 0.00004 0.00012 0.00004 0.00013 -0.00148 -0.00053 -0.00055 -0.00053 0.00134 0.00139 0.00138 -0.00034 -0.00037 -0.00041 2.83817 2.62974 2.63445 2.63350 2.63158 2.61758 1.90501 2.56138 2.05140 2.61079 2.05118 1.90634 2.63733 2.63251 2.06126 2.63149 2.06186 2.63680 2.06352 2.63443 2.06396 2.63919 2.06226 3.98546 7.51699 2.63864 2.08464 2.08120 2.08984 2.64571 2.08877 2.08736 2.07964 2.04200 2.08820 2.15298 2.23577 2.23158 1.80942 1.92941 2.14140 2.21068 1.87563 2.14060 2.26694 1.87916 2.26627 2.13773 1.93081 2.14026 2.20129 2.08020 2.09416 2.10872 2.10155 2.07880 2.10232 2.09196 2.09519 2.09602 2.10078 2.09889 2.08349 2.07966 2.09844 2.10508 2.11213 2.08458 2.08621 1.10197 2.13824 1.95773 1.90634 1.93986 1.89142 1.88608 1.88019 2.11799 1.96884 1.95049 1.89776 1.87371 1.88100 1.88932 1.62817 -0.00225 -3.00217 3.13644 0.13652 -3.04636 0.09825 -1.95046 1.18804 -3.01594 0.18428 0.01067 -3.07230 3.00460 0.01187 -0.02239 -3.01512 0.00479 -3.12957 3.08488 -0.04949 -0.01857 3.12984 3.11509 -0.01968 0.02626 3.01259 -3.12154 -0.13521 -0.01233 3.09519 -3.13846 -0.03094 0.01162 -3.10514 3.13762 0.02086 0.00330 3.13856 -3.10376 0.03150 -1.90972 1.19778 0.00668 3.14133 -3.12857 0.00607 -0.00739 3.13046 3.14108 -0.00424 -0.00183 3.11491 -3.13967 -0.02293 1.20835 0.46421 2.56152 -1.64949 -1.02972 1.08351 -3.11521 1.19531 -0.96105 -2.99272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.005772 0.001416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.025632e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 343 A 325 A 325 572 343 71 70 1427.4839363211 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0282405488 0.000000 1.501923 0.000000 2.603892 1.393623 0.000000 3.741361 2.283835 1.385183 0.000000 3.736693 2.281149 2.209741 1.355426 0.000000 2.600602 1.392548 2.190603 2.209637 1.381560 0.000000 2.889917 2.115598 1.008095 2.145312 3.184913 3.159230 0.000000 4.718136 3.312853 2.172451 1.085553 2.214193 3.274756 2.575241 0.000000 4.710271 3.309173 3.275197 2.213780 1.085438 2.167388 4.226590 2.747110 0.000000 2.878468 2.114764 3.157992 3.181308 2.137738 1.008788 4.093561 4.222037 2.563835 0.000000 3.465982 3.205479 3.509505 3.884521 3.822187 3.422476 3.947368 4.571928 4.452332 3.658605 0.000000 3.345016 3.554306 3.808263 4.561856 4.772078 4.226771 3.920544 5.208361 5.567190 4.531948 1.395612 0.000000 4.083566 4.646808 5.099038 5.907811 6.000640 5.294320 5.179922 6.593164 6.750813 5.407766 2.419563 1.392522 0.000000 4.793927 5.311218 5.946103 6.582205 6.411416 5.660925 6.209882 7.325526 7.000495 5.547818 2.793657 2.412645 1.395342 0.000000 4.879143 5.088567 5.767724 6.142196 5.746945 5.092175 6.235980 6.899528 6.158359 4.860680 2.428166 2.793408 2.420162 1.394077 0.000000 4.269403 4.104692 4.653690 4.851981 4.442834 3.964484 5.223412 5.581378 4.828745 3.859895 1.393056 2.405132 2.779944 2.406457 1.396602 0.000000 3.452924 2.734458 2.743466 2.878359 2.914023 2.827195 3.287164 3.512059 3.559282 3.288859 1.090772 2.158505 3.406384 3.884412 3.418987 2.165035 0.000000 3.200524 3.384516 3.351603 4.274585 4.773386 4.323313 3.204788 4.820734 5.682813 4.824175 2.149279 1.091096 2.161038 3.405134 3.883980 3.390244 2.471601 0.000000 4.498316 5.256846 5.647771 6.600225 6.825563 6.086365 5.554048 7.246854 7.649068 6.248973 3.408411 2.157370 1.091968 2.160402 3.409089 3.871886 4.306261 2.492581 0.000000 5.615787 6.283303 6.973300 7.656190 7.463757 6.651430 7.198610 8.409820 8.040433 6.466708 3.885847 3.404606 2.162341 1.092199 2.151759 3.395345 4.976607 4.311369 2.493217 0.000000 5.738525 5.939715 6.694514 6.968718 6.422919 5.769565 7.231613 7.735728 6.697521 5.388191 3.417540 3.884693 3.409611 2.160181 1.091303 2.166488 4.321851 4.975163 4.310457 2.479297 0.000000 5.418221 4.823418 5.335569 5.008049 4.183028 4.048457 6.144238 5.659985 4.067951 3.739312 3.045661 4.359332 4.888531 4.361372 3.050003 2.109009 3.121015 5.192532 5.980328 5.200511 3.123366 0.000000 1.391618 2.467665 2.996535 4.344675 4.709866 3.791639 2.794099 5.144708 5.758586 4.219821 3.927653 3.318340 3.957677 4.974002 5.401167 4.938735 3.996325 2.818729 4.050816 5.715036 6.361346 6.402909 0.000000 2.444310 3.780006 4.388734 5.739607 6.051576 5.027444 4.112096 6.531353 7.078503 5.297305 4.881888 4.028815 4.232113 5.214251 5.896753 5.740323 5.166284 3.605298 4.020963 5.726113 6.797334 7.367742 1.396328 0.000000 2.613980 4.065703 4.914992 6.206520 6.325823 5.159545 4.789902 7.085397 7.296791 5.258568 5.429248 4.735287 4.836774 5.603489 6.196657 6.107497 5.734887 4.484868 4.698944 6.036349 6.986701 7.593699 2.080639 1.103136 0.000000 3.284039 4.448659 4.809706 6.193366 6.682095 5.775177 4.326413 6.869652 7.742867 6.154572 5.712771 4.779959 5.027062 6.123473 6.876453 6.684858 5.907031 4.160736 4.669797 6.610330 7.811511 8.326088 2.043352 1.101313 1.787644 0.000000 3.016199 4.340004 4.944962 6.254927 6.541051 5.522146 4.686707 7.034776 7.540920 5.729153 4.672126 3.621880 3.503838 4.486844 5.367765 5.433339 5.163886 3.325545 3.111478 4.873814 6.256318 7.252553 2.070468 1.105892 1.787885 1.782572 0.000000 1.394125 2.504230 3.826141 4.761227 4.398783 3.052717 4.249125 5.810892 5.199585 2.845583 3.995996 3.985526 4.377161 4.741703 4.745001 4.379421 4.197264 4.149263 4.827846 5.412260 5.411872 5.390537 2.452317 2.910788 2.577744 3.899974 3.334292 0.000000 2.436044 3.534969 4.799981 5.685848 5.258007 3.947269 5.205938 6.722844 5.972226 3.573780 3.858054 3.742898 3.704611 3.775633 3.878919 3.910588 4.396756 4.191964 4.156161 4.273834 4.431526 5.137682 3.175881 3.292842 2.970147 4.384796 3.260036 1.400042 0.000000 2.780424 4.085918 5.200536 6.239936 6.009528 4.756045 5.415910 7.220459 6.808998 4.532172 4.119461 3.620998 3.307987 3.546059 4.042941 4.295975 4.783320 3.981838 3.487389 3.888481 4.668832 5.838904 3.016892 2.739891 2.499572 3.807655 2.426975 2.093293 1.105329 0.000000 2.783433 3.520607 4.704003 5.417522 4.912061 3.718932 5.208171 6.426902 5.536800 3.309228 3.051794 3.171346 3.141639 2.979717 2.839731 2.868918 3.701326 3.855586 3.833498 3.599455 3.389145 4.123414 3.610026 3.973411 3.883865 5.068983 3.797272 2.080020 1.104587 1.780474 0.000000 3.335971 4.372404 5.709485 6.512565 5.929953 4.580756 6.172944 7.577897 6.534664 4.012831 4.793067 4.778949 4.615699 4.452590 4.453782 4.621013 5.329400 5.283615 5.043594 4.779904 4.778971 5.587112 4.132190 4.089965 3.519329 5.140469 4.082431 2.039824 1.100482 1.781955 1.786775 0.000000 C11H15BIN2O2(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 0 329.84536999999995 AuxInfo=1/0/N:13,12,14,11,15,16,22;24,29,4,5,2,1,3,6,23,28/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:32nBC3NC3C3NHHHHC3C3C3C3C3C3HHHHHIOCHHHOCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s16;s1;s23;s24;s24;s24;s1;s28;s29;s29;s29;/rC:2.6035,-.4324,.6206;1.8097,-1.6168,.1486;1.9242,-2.3023,-1.0594;.9091,-3.2361,-1.1866;.138,-3.1527,-.075;.6892,-2.1882,.7463;2.6887,-2.1534,-1.6994;.8177,-3.8878,-2.05;-.7548,-3.7077,.1954;.2833,-1.8285,1.5969;-.2027,.486,-1.1945;.8408,1.3036,-1.6307;.8285,2.6688,-1.3562;-.2311,3.2233,-.6374;-1.2744,2.4169,-.1851;-1.2495,1.0496,-.4684;-.1846,-.583,-1.4108;1.6813,.8537,-2.1613;1.6495,3.3026,-1.6978;-.2472,4.2932,-.4182;-2.0969,2.8512,.3858;-2.7967,-.1898,.2515;3.5827,.0551,-.2398;4.46,1.0783,.1248;4.6209,1.1198,1.2154;5.4331,.9128,-.3636;4.0817,2.0642,-.2038;2.3354,.1238,1.8705;1.7682,1.3978,1.9943;2.3821,2.1877,1.5244;.764,1.445,1.5366;1.6713,1.6392,3.0636; 0.4424993 0.2350399 0.1838748 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 342 342 342 342 342 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1010.07410616602 -1010.07410617 1 0.7544 8.184881839136e+02 -5.142911982216e+03 1.886893996364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572620158 LenY= 1572502068 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. 0.7544 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9635 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.62D-14 1.01D-09 XBig12= 1.79D+02 3.05D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.62D-14 1.01D-09 XBig12= 1.83D+01 7.68D-01. 96 vectors produced by pass 2 Test12= 3.62D-14 1.01D-09 XBig12= 4.82D-01 1.40D-01. 96 vectors produced by pass 3 Test12= 3.62D-14 1.01D-09 XBig12= 1.34D-02 1.64D-02. 96 vectors produced by pass 4 Test12= 3.62D-14 1.01D-09 XBig12= 1.77D-04 1.38D-03. 96 vectors produced by pass 5 Test12= 3.62D-14 1.01D-09 XBig12= 1.82D-06 1.76D-04. 96 vectors produced by pass 6 Test12= 3.62D-14 1.01D-09 XBig12= 1.91D-08 1.38D-05. 64 vectors produced by pass 7 Test12= 3.62D-14 1.01D-09 XBig12= 2.02D-10 1.34D-06. 14 vectors produced by pass 8 Test12= 3.62D-14 1.01D-09 XBig12= 1.75D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 3.62D-14 1.01D-09 XBig12= 1.61D-14 9.37D-09. 2 vectors produced by pass 10 Test12= 3.62D-14 1.01D-09 XBig12= 2.19D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 755 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.982 30.569 194.078 -22.223 12.189 131.650 199.627 28.036 206.615 -34.699 11.169 162.823 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 B C N C C N H H H H C C C C C C H H H H H I O C H H H O C H H H 11 13 14 13 13 14 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 17 13 1 1 1 17 13 1 1 1 0.01046 0.02432 0.05889 -0.00427 -0.00772 0.06245 -0.00365 -0.00066 -0.00041 -0.00350 0.00213 0.00089 0.00034 0.00029 -0.00022 0.00133 0.00022 0.00005 -0.00003 -0.00004 -0.00000 -0.00000 0.01913 -0.00224 0.00032 0.00039 0.00138 0.02530 0.02154 -0.00014 -0.00002 -0.00023 15.00351 27.34251 19.02905 -4.80288 -8.67596 20.17701 -16.29312 -2.97163 -1.82205 -15.63938 2.39183 0.99636 0.38318 0.32487 -0.24593 1.49293 0.96765 0.20490 -0.14541 -0.15694 -0.00762 -0.00014 -11.59771 -2.51773 1.42823 1.72337 6.14640 -15.33749 24.21437 -0.63951 -0.09063 -1.00910 5.35363 9.75649 6.79004 -1.71379 -3.09580 7.19966 -5.81379 -1.06035 -0.65015 -5.58052 0.85346 0.35553 0.13673 0.11592 -0.08775 0.53272 0.34528 0.07311 -0.05189 -0.05600 -0.00272 -0.00005 -4.13835 -0.89839 0.50963 0.61494 2.19319 -5.47280 8.64029 -0.22819 -0.03234 -0.36007 5.00463 9.12048 6.34741 -1.60207 -2.89399 6.73032 -5.43480 -0.99123 -0.60777 -5.21673 0.79783 0.33235 0.12782 0.10837 -0.08203 0.49799 0.32277 0.06835 -0.04850 -0.05235 -0.00254 -0.00005 -3.86858 -0.83982 0.47641 0.57486 2.05022 -5.11604 8.07704 -0.21332 -0.03023 -0.33660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.030240 0.005949 -0.022130 -0.000114 0.002531 -0.029620 0.008343 -0.003457 0.003162 -0.007946 0.002285 -0.003290 -0.001412 -0.000693 0.000186 0.001018 0.002975 -0.003304 -0.000974 -0.000499 0.000328 0.001934 0.045241 0.001510 0.001233 0.002588 -0.000687 0.025354 -0.008082 -0.002810 -0.000735 -0.002265 -0.001308 0.074003 0.107113 0.008368 0.000760 0.097622 -0.015241 0.001454 -0.000009 -0.012390 0.000973 0.001585 0.000779 0.000181 0.000886 -0.003242 -0.002534 0.001133 0.001590 0.001140 0.000371 -0.000985 0.031873 0.002117 0.000676 -0.000465 0.002999 -0.036430 0.012813 0.004824 0.002781 0.000875 -0.028932 -0.079952 -0.084982 -0.008255 -0.003291 -0.068001 0.006898 0.002003 -0.003153 0.020336 -0.003258 0.001706 0.000632 0.000512 -0.001071 0.002224 -0.000441 0.002171 -0.000616 -0.000642 -0.000699 -0.000950 -0.077114 -0.003627 -0.001909 -0.002123 -0.002312 0.011077 -0.004731 -0.002014 -0.002046 0.001390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.076553 -0.251920 -0.293610 -0.013242 0.000503 -0.283435 -0.001945 0.001359 0.004990 -0.012533 -0.003761 -0.002308 -0.001510 -0.001453 -0.001336 -0.002571 -0.003435 -0.000505 -0.000042 -0.000592 -0.000987 -0.001102 -0.143337 0.005778 0.003808 0.002965 0.003064 -0.018698 -0.005099 0.001015 -0.003835 -0.000718 0.085781 0.174498 0.197028 0.014768 0.008233 0.205416 -0.023852 0.002080 -0.000566 -0.017737 0.001699 0.002114 0.002364 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8439 23.1295 39.0942 46.5117 59.7793 74.7572 79.9532 100.7318 106.1820 122.8247 145.5357 155.9869 167.3018 178.6972 211.3864 228.4134 241.9421 275.0643 294.3899 352.2793 353.6573 416.8144 421.3416 472.7784 498.1622 601.9640 613.5690 627.2580 658.0079 675.5858 700.6330 718.5619 760.9768 849.5781 869.8591 881.4326 918.8296 951.2979 1006.2178 1010.6612 1015.5575 1032.3239 1045.2088 1054.2358 1096.5884 1100.1090 1105.1257 1133.0837 1151.7001 1178.6030 1186.0238 1187.7563 1192.6368 1197.5385 1201.9920 1250.9436 1274.1688 1324.2741 1340.0017 1359.9749 1389.4376 1411.6695 1416.6291 1477.3232 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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) 0 2-A -1010.0741062 0.754437 0. 0.750013 2.439E-9 8.343E-6 0.2547445 0.2741343 -1009.7999718 -1009.7990277 -1009.8719996 -3.7335737,1.6631435,2.0704303,-8.8818343,-4.8905119,-2.4295046 C01 [X(C11H15B1I1N2O2)] -0.2503808 -0.0038757 -0.4060295 0.400727 -0.4681497 -0.1864514 -0.3739879 1.8020595 0.0870716 -0.2392506 -0.2672473 1.3308364 -0.2127901 0.0042178 -0.0070658 -0.2145346 0.1492327 0.0246836 -0.0975288 0.0056024 0.236582 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-0.000005361 -0.000000865 0.000003856 -0.000002059 0.000001479 0.000010131 329.84536999999995 AuxInfo=1/0/N:13,12,14,11,15,16,22;24,29,4,5,2,1,3,6,23,28/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:32nBC3NC3C3NHHHHC3C3C3C3C3C3HHHHHIOCHHHOCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s16;s1;s23;s24;s24;s24;s1;s28;s29;s29;s29;/rC:1.6941,2.2704,.2813;2.1923,.8961,-.0631;2.5251,.3919,-1.319;2.7915,-.9653,-1.243;2.6261,-1.3407,.0488;2.2827,-.2147,.772;2.6087,.9769,-2.1357;3.0822,-1.5543,-2.1073;2.731,-2.3187,.5078;1.9957,-.1933,1.7388;-.8762,.0842,-.5108;-1.1707,1.2933,-1.1426;-2.2573,2.059,-.7276;-3.055,1.6179,.3288;-2.7658,.4181,.9771;-1.6735,-.3401,.5498;-.0216,-.5086,-.8395;-.5197,1.6456,-1.9441;-2.4806,3.0055,-1.2243;-3.9087,2.2135,.6597;-3.3851,.0803,1.8097;-1.196,-2.1327,1.553;1.5414,3.1687,-.7706;1.1923,4.5059,-.5707;1.5046,4.8738,.4213;1.6782,5.1264,-1.3399;.0997,4.6508,-.6618;1.4067,2.5876,1.6081;.0929,2.8174,2.0338;-.393,3.6505,1.4938;-.5426,1.9237,1.9013;.1079,3.0741,3.1038; Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C11H15BIN2O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.84536999999995 AuxInfo=1/0/N:13,12,14,11,15,16,22;24,29,4,5,2,1,3,6,23,28/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:32nBC3NC3C3NHHHHC3C3C3C3C3C3HHHHHIOCHHHOCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s16;s1;s23;s24;s24;s24;s1;s28;s29;s29;s29;/rC:1.6941,2.2704,.2813;2.1923,.8961,-.0631;2.5251,.3919,-1.319;2.7915,-.9653,-1.243;2.6261,-1.3407,.0488;2.2827,-.2147,.772;2.6087,.9769,-2.1357;3.0823,-1.5543,-2.1073;2.731,-2.3187,.5078;1.9957,-.1933,1.7388;-.8762,.0842,-.5108;-1.1707,1.2933,-1.1426;-2.2573,2.059,-.7276;-3.055,1.6179,.3288;-2.7658,.4181,.9771;-1.6735,-.3401,.5498;-.0216,-.5086,-.8395;-.5197,1.6456,-1.9441;-2.4806,3.0055,-1.2243;-3.9087,2.2135,.6597;-3.3851,.0803,1.8097;-1.196,-2.1327,1.553;1.5414,3.1687,-.7706;1.1923,4.5059,-.5707;1.5046,4.8738,.4213;1.6782,5.1264,-1.3399;.0997,4.6508,-.6618;1.4067,2.5876,1.6081;.0929,2.8174,2.0338;-.393,3.6505,1.4938;-.5426,1.9237,1.9013;.1079,3.0741,3.1038; chk=84_PhI_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 11 12 14 12 12 14 1 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 16 12 1 1 1 16 12 1 1 1 11.0093053 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 0 2 0 0 2 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 0 0 1 1 1 0 0 1 1 1 2.7500000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "84_PhI_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 860 A 756 A 756 1180 860 71 70 1427.4839363211 32 32 32 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0282405488 0.000000 1.501923 0.000000 2.603892 1.393623 0.000000 3.741361 2.283835 1.385183 0.000000 3.736693 2.281149 2.209741 1.355426 0.000000 2.600602 1.392548 2.190603 2.209637 1.381560 0.000000 2.889917 2.115598 1.008095 2.145312 3.184913 3.159230 0.000000 4.718136 3.312853 2.172451 1.085553 2.214193 3.274756 2.575241 0.000000 4.710271 3.309173 3.275197 2.213780 1.085438 2.167388 4.226590 2.747110 0.000000 2.878468 2.114764 3.157992 3.181308 2.137738 1.008788 4.093561 4.222037 2.563835 0.000000 3.465982 3.205479 3.509505 3.884521 3.822187 3.422476 3.947368 4.571928 4.452332 3.658605 0.000000 3.345016 3.554306 3.808263 4.561856 4.772078 4.226771 3.920544 5.208361 5.567190 4.531948 1.395612 0.000000 4.083566 4.646808 5.099038 5.907811 6.000640 5.294320 5.179922 6.593164 6.750813 5.407766 2.419563 1.392522 0.000000 4.793927 5.311218 5.946103 6.582205 6.411416 5.660925 6.209882 7.325526 7.000495 5.547818 2.793657 2.412645 1.395342 0.000000 4.879143 5.088567 5.767724 6.142196 5.746945 5.092175 6.235980 6.899528 6.158359 4.860680 2.428166 2.793408 2.420162 1.394077 0.000000 4.269403 4.104692 4.653690 4.851981 4.442834 3.964484 5.223412 5.581378 4.828745 3.859895 1.393056 2.405132 2.779944 2.406457 1.396602 0.000000 3.452924 2.734458 2.743466 2.878359 2.914023 2.827195 3.287164 3.512059 3.559282 3.288859 1.090772 2.158505 3.406384 3.884412 3.418987 2.165035 0.000000 3.200524 3.384516 3.351603 4.274585 4.773386 4.323313 3.204788 4.820734 5.682813 4.824175 2.149279 1.091096 2.161038 3.405134 3.883980 3.390244 2.471601 0.000000 4.498316 5.256846 5.647771 6.600225 6.825563 6.086365 5.554048 7.246854 7.649068 6.248973 3.408411 2.157370 1.091968 2.160402 3.409089 3.871886 4.306261 2.492581 0.000000 5.615787 6.283303 6.973300 7.656190 7.463757 6.651430 7.198610 8.409820 8.040433 6.466708 3.885847 3.404606 2.162341 1.092199 2.151759 3.395345 4.976607 4.311369 2.493217 0.000000 5.738525 5.939715 6.694514 6.968718 6.422919 5.769565 7.231613 7.735728 6.697521 5.388191 3.417540 3.884693 3.409611 2.160181 1.091303 2.166488 4.321851 4.975163 4.310457 2.479297 0.000000 5.418221 4.823418 5.335569 5.008049 4.183028 4.048457 6.144238 5.659985 4.067951 3.739312 3.045661 4.359332 4.888531 4.361372 3.050003 2.109009 3.121015 5.192532 5.980328 5.200511 3.123366 0.000000 1.391618 2.467665 2.996535 4.344675 4.709866 3.791639 2.794099 5.144708 5.758586 4.219821 3.927653 3.318340 3.957677 4.974002 5.401167 4.938735 3.996325 2.818729 4.050816 5.715036 6.361346 6.402909 0.000000 2.444310 3.780006 4.388734 5.739607 6.051576 5.027444 4.112096 6.531353 7.078503 5.297305 4.881888 4.028815 4.232113 5.214251 5.896753 5.740323 5.166284 3.605298 4.020963 5.726113 6.797334 7.367742 1.396328 0.000000 2.613980 4.065703 4.914992 6.206520 6.325823 5.159545 4.789902 7.085397 7.296791 5.258568 5.429248 4.735287 4.836774 5.603489 6.196657 6.107497 5.734887 4.484868 4.698944 6.036349 6.986701 7.593699 2.080639 1.103136 0.000000 3.284039 4.448659 4.809706 6.193366 6.682095 5.775177 4.326413 6.869652 7.742867 6.154572 5.712771 4.779959 5.027062 6.123473 6.876453 6.684858 5.907031 4.160736 4.669797 6.610330 7.811511 8.326088 2.043352 1.101313 1.787644 0.000000 3.016199 4.340004 4.944962 6.254927 6.541051 5.522146 4.686707 7.034776 7.540920 5.729153 4.672126 3.621880 3.503838 4.486844 5.367765 5.433339 5.163886 3.325545 3.111478 4.873814 6.256318 7.252553 2.070468 1.105892 1.787885 1.782572 0.000000 1.394125 2.504230 3.826141 4.761227 4.398783 3.052717 4.249125 5.810892 5.199585 2.845583 3.995996 3.985526 4.377161 4.741703 4.745001 4.379421 4.197264 4.149263 4.827846 5.412260 5.411872 5.390537 2.452317 2.910788 2.577744 3.899974 3.334292 0.000000 2.436044 3.534969 4.799981 5.685848 5.258007 3.947269 5.205938 6.722844 5.972226 3.573780 3.858054 3.742898 3.704611 3.775633 3.878919 3.910588 4.396756 4.191964 4.156161 4.273834 4.431526 5.137682 3.175881 3.292842 2.970147 4.384796 3.260036 1.400042 0.000000 2.780424 4.085918 5.200536 6.239936 6.009528 4.756045 5.415910 7.220459 6.808998 4.532172 4.119461 3.620998 3.307987 3.546059 4.042941 4.295975 4.783320 3.981838 3.487389 3.888481 4.668832 5.838904 3.016892 2.739891 2.499572 3.807655 2.426975 2.093293 1.105329 0.000000 2.783433 3.520607 4.704003 5.417522 4.912061 3.718932 5.208171 6.426902 5.536800 3.309228 3.051794 3.171346 3.141639 2.979717 2.839731 2.868918 3.701326 3.855586 3.833498 3.599455 3.389145 4.123414 3.610026 3.973411 3.883865 5.068983 3.797272 2.080020 1.104587 1.780474 0.000000 3.335971 4.372404 5.709485 6.512565 5.929953 4.580756 6.172944 7.577897 6.534664 4.012831 4.793067 4.778949 4.615699 4.452590 4.453782 4.621013 5.329400 5.283615 5.043594 4.779904 4.778971 5.587112 4.132190 4.089965 3.519329 5.140469 4.082431 2.039824 1.100482 1.781955 1.786775 0.000000 C11H15BIN2O2(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 0 329.84536999999995 AuxInfo=1/0/N:13,12,14,11,15,16,22;24,29,4,5,2,1,3,6,23,28/E:(2,3)(4,5);(1,2)(3,4)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;3.3,4.3,5.3/rA:32nBC3NC3C3NHHHHC3C3C3C3C3C3HHHHHIOCHHHOCHHH/rB:s1;s2;s3;s4;s2s5;s3;s4;s5;s6;;s11;s12;s13;s14;s11s15;s11;s12;s13;s14;s15;s16;s1;s23;s24;s24;s24;s1;s28;s29;s29;s29;/rC:2.6035,-.4324,.6206;1.8097,-1.6168,.1486;1.9242,-2.3023,-1.0594;.9091,-3.2361,-1.1866;.138,-3.1527,-.075;.6892,-2.1882,.7463;2.6887,-2.1534,-1.6994;.8177,-3.8878,-2.05;-.7548,-3.7077,.1954;.2833,-1.8285,1.5969;-.2027,.486,-1.1945;.8408,1.3036,-1.6307;.8285,2.6688,-1.3562;-.2311,3.2233,-.6374;-1.2744,2.4169,-.1851;-1.2495,1.0496,-.4684;-.1846,-.583,-1.4108;1.6813,.8537,-2.1613;1.6495,3.3026,-1.6978;-.2472,4.2932,-.4182;-2.0969,2.8512,.3858;-2.7967,-.1898,.2515;3.5827,.0551,-.2398;4.46,1.0783,.1248;4.6209,1.1198,1.2154;5.4331,.9128,-.3636;4.0817,2.0642,-.2038;2.3354,.1238,1.8705;1.7682,1.3978,1.9943;2.3821,2.1877,1.5244;.764,1.445,1.5366;1.6713,1.6392,3.0636; 0.4424993 0.2350399 0.1838748 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 853 853 853 853 853 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1010.49163205289 -1010.67452025576 -0.182888202866 -1010.86418727075 -0.189667014988 -1010.86453566481 -0.000348394067 -1010.86461071800 -0.000075053190 -1010.86462905437 -0.000018336364 -1010.86463013258 -0.000001078211 -1010.86463033435 -0.000000201769 -1010.86463038283 -0.000000048484 -1010.86463039930 -0.000000016463 -1010.86463040400 -0.000000004708 -1010.86463040507 -0.000000001064 -1010.86463040533 -0.000000000260 -1010.86463040546 -0.000000000133 -1010.86463040557 -0.000000000107 -1010.86463040559 -0.000000000023 -1010.86463041 16 0.7547 8.228814955858e+02 -5.148637449796e+03 1.887435628032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571366388 LenY= 1570625928 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. 0.7547 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 B C N C C N H H H H C C C C C C H H H H H I O C H H H O C H H H 11 13 14 13 13 14 1 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 17 13 1 1 1 17 13 1 1 1 -0.00744 -0.00999 0.02288 -0.00522 -0.00650 0.02546 -0.00365 -0.00068 -0.00043 -0.00349 0.00190 0.00038 0.00009 0.00001 -0.00008 0.00043 0.00023 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 0.00778 -0.00152 0.00032 0.00037 0.00127 0.02015 0.01734 -0.00018 0.00001 -0.00021 -10.67672 -11.23276 7.39214 -5.87249 -7.30364 8.22619 -16.29347 -3.04142 -1.93566 -15.58933 2.13623 0.42173 0.09762 0.01568 -0.09264 0.48384 1.03977 0.12697 -0.13483 -0.10849 -0.02752 -0.00090 -4.71652 -1.71205 1.43238 1.65943 5.67157 -12.21440 19.49568 -0.79871 0.05324 -0.93399 -3.80972 -4.00813 2.63770 -2.09545 -2.60612 2.93531 -5.81391 -1.08525 -0.69069 -5.56266 0.76226 0.15048 0.03483 0.00559 -0.03305 0.17264 0.37102 0.04531 -0.04811 -0.03871 -0.00982 -0.00032 -1.68297 -0.61090 0.51111 0.59213 2.02376 -4.35840 6.95654 -0.28500 0.01900 -0.33327 -3.56137 -3.74685 2.46575 -1.95885 -2.43623 2.74396 -5.43492 -1.01451 -0.64567 -5.20004 0.71257 0.14067 0.03256 0.00523 -0.03090 0.16139 0.34683 0.04235 -0.04497 -0.03619 -0.00918 -0.00030 -1.57326 -0.57108 0.47779 0.55353 1.89183 -4.07429 6.50306 -0.26642 0.01776 -0.31155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 0.030918 0.003672 -0.021752 0.000102 0.002574 -0.030211 0.007654 -0.003357 0.003103 -0.007700 0.002214 -0.003120 -0.001412 -0.000617 0.000166 0.001111 0.002823 -0.003282 -0.000977 -0.000464 0.000326 0.001898 0.046442 0.001400 0.001297 0.002539 -0.000752 0.027637 -0.008255 -0.002787 -0.000827 -0.002282 -0.002458 0.080327 0.111710 0.008267 0.000487 0.100925 -0.014086 0.001376 -0.000062 -0.011732 0.000920 0.001680 0.000688 0.000434 0.000752 -0.002936 -0.002379 0.001125 0.001583 0.001085 0.000359 -0.001023 0.033058 0.002217 0.000646 -0.000508 0.002980 -0.037609 0.013271 0.004855 0.002828 0.000850 -0.028460 -0.083999 -0.089959 -0.008369 -0.003061 -0.070713 0.006432 0.001982 -0.003041 0.019432 -0.003134 0.001440 0.000724 0.000183 -0.000917 0.001825 -0.000443 0.002157 -0.000606 -0.000621 -0.000685 -0.000876 -0.079500 -0.003617 -0.001943 -0.002031 -0.002229 0.009972 -0.005016 -0.002068 -0.002001 0.001432 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 -0.079391 -0.266237 -0.306081 -0.013586 0.000100 -0.294649 -0.002863 0.001028 0.004623 -0.012929 -0.003877 -0.002216 -0.001552 -0.001397 -0.001369 -0.002428 -0.003222 -0.000482 -0.000040 -0.000586 -0.000989 -0.001106 -0.148557 0.005749 0.003783 0.002968 0.003083 -0.018594 -0.005332 0.001021 -0.003778 -0.000742 0.089385 0.183118 0.205329 0.014852 0.008706 0.214721 -0.022070 0.002018 -0.000553 -0.016065 0.001850 0.001800 0.002476 0.001473 0.000260 0.005106 0.005620 0.000732 0.000094 0.000149 -0.000070 0.000236 0.092424 0.000014 0.001551 -0.000672 -0.000455 0.071484 -0.002059 0.000001 -0.001058 -0.000658 -0.061638 -0.209462 -0.252439 -0.008851 -0.003048 -0.273876 -0.009637 0.005212 -0.000385 0.006364 -0.001986 -0.004556 -0.002300 -0.000895 -0.000011 -0.000856 -0.002272 -0.004476 -0.001263 -0.000148 0.000071 -0.000184 -0.084844 0.000553 0.001580 -0.000495 -0.000514 -0.017134 0.008655 0.001897 0.003228 0.003389 -0.5413 0.0939 0.8356 0.4902 0.8427 0.2228 0.6832 -0.5302 0.5022 -0.0933 -0.0649 0.1582 -15.973 -11.118 27.091 -5.7 -3.967 9.667 -5.328 -3.709 9.037 1 B 11 -0.6878 -0.1059 0.7181 0.4332 0.7339 0.5232 -0.5824 0.671 -0.4589 -0.2285 -0.2262 0.4547 -30.663 -30.35 61.013 -10.941 -10.83 21.771 -10.228 -10.124 20.352 2 C 13 0.8179 0.5531 -0.1585 -0.1481 0.4686 0.8709 -0.556 0.6888 -0.4652 -0.2685 -0.2607 0.5292 -10.357 -10.055 20.412 -3.696 -3.588 7.283 -3.455 -3.354 6.809 3 N 14 -0.6251 -0.0574 0.7785 0.4994 0.7371 0.4553 -0.5999 0.6734 -0.432 -0.0196 -0.0064 0.026 -2.636 -0.86 3.495 -0.941 -0.307 1.247 -0.879 -0.287 1.166 4 C 13 -0.554 0.237 0.7981 0.3006 0.9509 -0.0737 0.7763 -0.199 0.5981 -0.01 8.0E-4 0.0093 -1.343 0.101 1.242 -0.479 0.036 0.443 -0.448 0.034 0.414 5 C 13 0.1323 0.6524 0.7462 0.8306 0.3379 -0.4427 -0.541 0.6784 -0.4972 -0.2721 -0.2645 0.5366 -10.494 -10.202 20.696 -3.744 -3.64 7.385 -3.5 -3.403 6.903 6 N 14 0.4554 0.6951 0.5563 -0.554 0.7104 -0.434 -0.6969 -0.1105 0.7086 -0.0237 -0.006 0.0296 -12.632 -3.183 15.815 -4.507 -1.136 5.643 -4.214 -1.062 5.275 7 H 1 0.7606 0.3587 -0.5412 -0.6178 0.6562 -0.4333 0.1997 0.6639 0.7207 -0.0043 -0.003 0.0073 -2.299 -1.618 3.917 -0.82 -0.577 1.398 -0.767 -0.54 1.307 8 H 1 -0.5828 0.8121 -0.0283 0.0411 0.0642 0.9971 0.8116 0.5799 -0.0708 -0.0034 -0.0031 0.0065 -1.796 -1.648 3.444 -0.641 -0.588 1.229 -0.599 -0.55 1.149 9 H 1 0.7138 0.6806 0.1653 -0.5333 0.6812 -0.5016 -0.4539 0.2699 0.8492 -0.0237 -0.0063 0.03 -12.67 -3.359 16.029 -4.521 -1.198 5.719 -4.226 -1.12 5.347 10 H 1 -0.0834 0.3177 0.9445 0.6817 0.7095 -0.1784 0.7268 -0.629 0.2758 -0.004 -0.0023 0.0063 -0.532 -0.309 0.841 -0.19 -0.11 0.3 -0.178 -0.103 0.281 11 C 13 0.9338 0.3576 -0.0094 -0.2317 0.6247 0.7457 -0.2726 0.6941 -0.6663 -0.004 -0.0029 0.0069 -0.535 -0.394 0.929 -0.191 -0.141 0.331 -0.178 -0.131 0.31 12 C 13 0.8394 0.0142 -0.5433 0.3148 0.8022 0.5074 0.4431 -0.5969 0.6688 -0.003 -0.0014 0.0044 -0.408 -0.185 0.593 -0.146 -0.066 0.212 -0.136 -0.062 0.198 13 C 13 0.8358 0.325 -0.4426 0.0832 0.7218 0.6871 -0.5427 0.6111 -0.5762 -0.0019 -6.0E-4 0.0025 -0.26 -0.078 0.338 -0.093 -0.028 0.121 -0.087 -0.026 0.113 14 C 13 -0.5844 -0.4212 0.6936 0.5104 0.4738 0.7177 -0.6309 0.7734 -0.0619 -0.0011 -7.0E-4 0.0019 -0.152 -0.099 0.251 -0.054 -0.035 0.089 -0.051 -0.033 0.084 15 C 13 0.6302 0.6625 -0.4048 -0.3701 0.7147 0.5935 0.6826 -0.2242 0.6956 -0.0047 -0.0024 0.0071 -0.634 -0.321 0.954 -0.226 -0.114 0.341 -0.211 -0.107 0.318 16 C 13 -0.6278 -0.12 0.769 0.1951 0.9323 0.3047 0.7535 -0.3413 0.5619 -0.0047 -0.0038 0.0085 -2.495 -2.025 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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)|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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BERON204 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1010.8646304 S2=0.754742 S2-1=0. S2A=0.750017 RMSD=7.968e-09 Dipole=-0.2055132,0.0280261,-0.4460534 Quadrupole=-3.2703318,1.0815083,2.1888235,-8.7498763,-4.8967433,-2.2945446 PG=C01 [X(C11H15B1I1N2O2)] 0 1.6940720762 2.2704473607 0.2812556628 0 2.1923195736 0.8960531363 -0.063071724 0 2.5251357096 0.3919137565 -1.3189621449 0 2.7915223058 -0.9652895964 -1.2430128408 0 2.6260656756 -1.3406810623 0.0488408334 0 2.2827173082 -0.2146727863 0.7719773994 0 2.6087364439 0.9768866383 -2.1357074105 0 3.082249925 -1.5542879569 -2.1072944579 0 2.7310187419 -2.3186760941 0.5078461675 0 1.995694515 -0.1933026906 1.7388351317 0 -0.8761601249 0.0842175833 -0.5107924944 0 -1.1707129399 1.293278618 -1.1425702526 0 -2.257254308 2.0590212603 -0.7276201303 0 -3.0550010051 1.6179265658 0.3287957937 0 -2.7658267112 0.4180956682 0.9770509339 0 -1.6735460624 -0.3400820074 0.5497506942 0 -0.0215834891 -0.5086062257 -0.8394915563 0 -0.5196515337 1.6455805725 -1.9441265409 0 -2.4806048766 3.0055150604 -1.2242666327 0 -3.9086567852 2.2134546985 0.6597290878 0 -3.3850772867 0.0803258842 1.8097462307 0 -1.1959784688 -2.1326674875 1.5529878711 0 1.5414139334 3.1687442765 -0.7705796796 0 1.19226121 4.5058544313 -0.5706788553 0 1.504593289 4.8737880604 0.4212798847 0 1.6781716826 5.1264137499 -1.3398908525 0 0.0997034555 4.6507967048 -0.6618143744 0 1.4067207408 2.5875875566 1.6080697419 0 0.0929365147 2.8174103187 2.0338267999 0 -0.393035382 3.6504611394 1.4938167653 0 -0.5425739947 1.9237170361 1.9013458178 0 0.1079397078 3.0741028306 3.1038476411