Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 35 35 56 56 371 (6D, 7F) 6-31+G(d,p) 99 99 C1[X(C10H21NO3)] C1[X(C10H21NO3)] RM06 6-31+G(d,p) FOpt #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 182.11189999999996 0 1 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5855,.4381,1.1398;-.859,-.2863,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3558,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=Boc-Valinol.log chk=Boc-Valinol.chk Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 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=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 1 12 1 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 0 1 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 3 3 5 5 5 8 8 10 10 11 13 13 13 14 14 14 18 18 18 22 22 22 26 26 26 30 30 30 34 2 3 26 30 4 5 8 6 7 34 9 10 11 12 13 14 18 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 35 1.1009 1.5371 1.5267 1.5229 1.102 1.5238 1.467 1.102 1.0986 1.418 1.0106 1.3599 1.3385 1.2254 1.4645 1.5186 1.5189 1.5183 1.0964 1.0935 1.0976 1.0965 1.0957 1.0969 1.0927 1.0967 1.0966 1.0962 1.0956 1.1 1.1001 1.0951 1.0963 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 26 1 1 1 4 4 5 3 3 3 6 6 7 3 3 9 8 8 11 10 11 11 11 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 27 27 28 1 1 1 31 31 32 5 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 10 10 10 11 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 3 26 30 26 30 30 4 5 8 5 8 8 6 7 34 7 34 34 9 10 10 11 12 12 13 14 18 22 18 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 108.0107 108.5244 108.6715 110.7895 110.9109 109.8577 107.0211 112.4242 113.7211 107.4281 103.7851 111.7661 109.9222 108.8485 108.6157 108.0737 110.9033 110.4539 116.387 126.9474 112.0781 111.2455 123.2301 125.4956 122.3432 109.6267 102.2736 110.5525 110.6406 112.7357 110.5214 109.3078 111.6579 110.2121 108.5009 108.0645 109.0124 110.5247 110.0092 110.6276 108.5297 108.5315 108.558 111.6254 109.0921 110.2503 108.7278 109.0283 108.0348 110.2169 113.03 110.723 107.1899 107.4864 107.9734 110.532 112.0573 110.4972 107.8175 107.6773 108.1046 108.606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 2 26 26 26 30 30 30 2 2 2 3 3 3 30 30 30 2 2 2 3 3 3 26 26 26 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 6 7 3 3 9 9 8 12 10 10 10 11 11 11 18 18 18 22 22 22 11 11 11 14 14 14 22 22 22 11 11 11 14 14 14 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 8 8 8 8 10 10 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 34 34 34 10 10 10 10 11 11 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 4 5 8 4 5 8 4 5 8 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 6 7 34 6 7 34 6 7 34 9 10 9 10 9 10 35 35 35 11 12 11 12 13 13 14 18 22 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 -175.8884 -58.1664 70.1133 -57.1519 60.5701 -171.1503 65.1256 -177.1524 -48.8728 -67.6942 52.2241 173.5105 173.8806 -66.2011 55.0853 50.9908 170.9091 -67.8044 -177.7462 -57.4615 63.1642 -59.1589 61.1259 -178.2485 63.6594 -176.0559 -55.4302 54.1135 -64.0773 175.616 171.5942 53.4034 -66.9033 -75.1859 166.6233 46.3166 132.0806 -74.0029 16.1662 170.0827 -99.3033 54.6132 175.2603 -63.8401 55.9544 19.4804 -162.3756 174.3274 -7.5286 -170.521 11.3858 58.8388 176.2635 -66.045 171.3785 -68.5624 52.7509 59.3232 179.3823 -59.3044 -65.0103 55.0488 176.3621 60.5569 -179.6106 -59.6776 177.254 -62.9135 57.0195 -57.1567 62.6758 -177.3912 68.6521 -171.1687 -52.6859 -54.4447 65.7345 -175.7827 -178.8436 -58.6644 59.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 371 A 371 A 595 371 1043.2773048292 35 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 NBasis= 371 RedAO= T EigKep= 1.16D-05 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Berny optimization. local minimum Step number 1 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00275 0.00413 0.00451 0.00463 0.00516 0.00520 0.00524 0.00806 0.00839 0.01453 0.01635 0.02222 0.02325 0.02506 0.03404 0.03703 0.04256 0.04730 0.04823 0.04861 0.05312 0.05338 0.05487 0.05599 0.05605 0.05647 0.05676 0.05703 0.05767 0.05787 0.05868 0.05891 0.06027 0.06106 0.07208 0.11141 0.13681 0.15247 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16118 0.16503 0.16630 0.16667 0.17643 0.18945 0.22003 0.22264 0.24992 0.25000 0.25000 0.28777 0.29733 0.30006 0.30089 0.30476 0.30502 0.30529 0.33463 0.33465 0.33587 0.33676 0.33685 0.33835 0.33947 0.34030 0.34054 0.34065 0.34072 0.34087 0.34100 0.34105 0.34165 0.34178 0.34233 0.34408 0.34508 0.36105 0.36412 0.42756 0.45873 0.52964 0.54676 0.57546 0.93044 Linear search 1 2 0.00023571 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.08034 2.90470 2.88499 2.87787 2.08242 2.87952 2.77218 2.08245 2.07609 2.67971 1.90975 2.56987 2.52937 2.31561 2.76741 2.86974 2.87024 2.86921 2.07184 2.06647 2.07419 2.07209 2.07052 2.07279 2.06482 2.07239 2.07221 2.07153 2.07030 2.07865 2.07881 2.06939 2.07162 1.82121 1.88514 1.89411 1.89668 1.93364 1.93576 1.91738 1.86787 1.96217 1.98481 1.87497 1.81139 1.95069 1.91850 1.89976 1.89570 1.88624 1.93563 1.92778 2.03134 2.21565 1.95613 1.94160 2.15077 2.19031 2.13529 1.91335 1.78501 1.92950 1.93104 1.96761 1.92896 1.90778 1.94880 1.92356 1.89370 1.88608 1.90263 1.92902 1.92002 1.93082 1.89420 1.89423 1.89469 1.94823 1.90402 1.92423 1.89766 1.90290 1.88556 1.92365 1.97275 1.93248 1.87082 1.87599 1.88449 1.92915 1.95577 1.92854 1.88177 1.87932 1.88678 1.89553 -3.06983 -1.01519 1.22371 -0.99749 1.05715 -2.98714 1.13666 -3.09189 -0.85299 -1.18149 0.91148 3.02833 3.03479 -1.15543 0.96142 0.88996 2.98293 -1.18341 -3.10226 -1.00289 1.10242 -1.03252 1.06685 -3.11102 1.11107 -3.07275 -0.96744 0.94446 -1.11836 3.06508 2.99488 0.93206 -1.16768 -1.31224 2.90813 0.80838 2.30524 -1.29159 0.28215 2.96850 -1.73317 0.95318 3.05887 -1.11422 0.97659 0.34000 -2.83399 3.04259 -0.13140 -2.97615 0.19872 1.02693 3.07638 -1.15270 2.99112 -1.19664 0.92068 1.03538 3.13081 -1.03506 -1.13464 0.96078 3.07810 1.05692 -3.13480 -1.04157 3.09367 -1.09805 0.99518 -0.99757 1.09390 -3.09606 1.19821 -2.98746 -0.91954 -0.95024 1.14728 -3.06799 -3.12141 -1.02389 1.04403 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00016 0.00014 0.00014 0.00017 0.00015 0.00015 0.00015 0.00013 0.00013 0.00006 0.00006 0.00006 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00012 0.00013 0.00013 0.00010 0.00010 0.00011 0.00011 0.00011 0.00012 -0.00004 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 0.00003 0.00005 0.00005 0.00004 -0.00000 0.00007 0.00003 0.00004 0.00008 0.00021 0.00023 0.00023 0.00008 0.00005 0.00004 0.00007 0.00004 0.00003 0.00007 0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 2.08033 2.90471 2.88499 2.87788 2.08242 2.87949 2.77217 2.08245 2.07609 2.67971 1.90975 2.56986 2.52935 2.31562 2.76739 2.86974 2.87023 2.86920 2.07185 2.06648 2.07419 2.07209 2.07052 2.07279 2.06482 2.07239 2.07221 2.07153 2.07030 2.07865 2.07881 2.06939 2.07162 1.82121 1.88516 1.89412 1.89667 1.93363 1.93576 1.91737 1.86786 1.96217 1.98483 1.87496 1.81141 1.95068 1.91851 1.89974 1.89571 1.88625 1.93562 1.92779 2.03135 2.21563 1.95615 1.94160 2.15077 2.19031 2.13532 1.91333 1.78502 1.92951 1.93107 1.96760 1.92895 1.90780 1.94878 1.92357 1.89368 1.88609 1.90262 1.92901 1.92001 1.93083 1.89419 1.89424 1.89470 1.94823 1.90401 1.92424 1.89765 1.90291 1.88557 1.92364 1.97277 1.93247 1.87081 1.87600 1.88449 1.92915 1.95578 1.92853 1.88177 1.87933 1.88677 1.89554 -3.06967 -1.01506 1.22384 -0.99732 1.05730 -2.98699 1.13680 -3.09177 -0.85286 -1.18143 0.91154 3.02839 3.03482 -1.15539 0.96146 0.89001 2.98298 -1.18335 -3.10228 -1.00291 1.10240 -1.03251 1.06686 -3.11102 1.11104 -3.07277 -0.96746 0.94458 -1.11823 3.06521 2.99498 0.93217 -1.16758 -1.31213 2.90824 0.80849 2.30520 -1.29161 0.28211 2.96849 -1.73321 0.95318 3.05890 -1.11417 0.97664 0.34004 -2.83399 3.04266 -0.13137 -2.97612 0.19880 1.02714 3.07661 -1.15248 2.99119 -1.19659 0.92072 1.03545 3.13085 -1.03502 -1.13458 0.96082 3.07813 1.05693 -3.13480 -1.04157 3.09367 -1.09806 0.99517 -0.99757 1.09388 -3.09607 1.19819 -2.98749 -0.91957 -0.95023 1.14727 -3.06799 -3.12142 -1.02391 1.04401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000896 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.941507e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 3 3 5 5 5 8 8 10 10 11 13 13 13 14 14 14 18 18 18 22 22 22 26 26 26 30 30 30 34 2 3 26 30 4 5 8 6 7 34 9 10 11 12 13 14 18 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 35 1.1009 1.5371 1.5267 1.5229 1.102 1.5238 1.467 1.102 1.0986 1.418 1.0106 1.3599 1.3385 1.2254 1.4645 1.5186 1.5189 1.5183 1.0964 1.0935 1.0976 1.0965 1.0957 1.0969 1.0927 1.0967 1.0966 1.0962 1.0956 1.1 1.1001 1.0951 1.0963 0.9637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 26 1 1 1 4 4 5 3 3 3 6 6 7 3 3 9 8 8 11 10 11 11 11 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 27 27 28 1 1 1 31 31 32 5 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 10 10 10 11 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 3 26 30 26 30 30 4 5 8 5 8 8 6 7 34 7 34 34 9 10 10 11 12 12 13 14 18 22 18 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 108.0107 108.5244 108.6715 110.7895 110.9109 109.8577 107.0211 112.4242 113.7211 107.4281 103.7851 111.7661 109.9222 108.8485 108.6157 108.0737 110.9033 110.4539 116.387 126.9474 112.0781 111.2455 123.2301 125.4956 122.3432 109.6267 102.2736 110.5525 110.6406 112.7357 110.5214 109.3078 111.6579 110.2121 108.5009 108.0645 109.0124 110.5247 110.0092 110.6276 108.5297 108.5315 108.558 111.6254 109.0921 110.2503 108.7278 109.0283 108.0348 110.2169 113.03 110.723 107.1899 107.4864 107.9734 110.532 112.0573 110.4972 107.8175 107.6773 108.1046 108.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 2 26 26 26 30 30 30 2 2 2 3 3 3 30 30 30 2 2 2 3 3 3 26 26 26 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 6 7 3 3 9 9 8 12 10 10 10 11 11 11 18 18 18 22 22 22 11 11 11 14 14 14 22 22 22 11 11 11 14 14 14 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 8 8 8 8 10 10 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 34 34 34 10 10 10 10 11 11 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 4 5 8 4 5 8 4 5 8 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 6 7 34 6 7 34 6 7 34 9 10 9 10 9 10 35 35 35 11 12 11 12 13 13 14 18 22 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 -175.8884 -58.1664 70.1133 -57.1519 60.5701 -171.1503 65.1256 -177.1524 -48.8728 -67.6942 52.2241 173.5105 173.8806 -66.2011 55.0853 50.9908 170.9091 -67.8044 -177.7462 -57.4615 63.1642 -59.1589 61.1259 -178.2485 63.6594 -176.0559 -55.4302 54.1135 -64.0773 175.616 171.5942 53.4034 -66.9033 -75.1859 166.6233 46.3166 132.0806 -74.0029 16.1662 170.0827 -99.3033 54.6132 175.2603 -63.8401 55.9544 19.4804 -162.3756 174.3274 -7.5286 -170.521 11.3858 58.8388 176.2635 -66.045 171.3785 -68.5624 52.7509 59.3232 179.3823 -59.3044 -65.0103 55.0488 176.3621 60.5569 -179.6106 -59.6776 177.254 -62.9135 57.0195 -57.1567 62.6758 -177.3912 68.6521 -171.1687 -52.6859 -54.4447 65.7345 -175.7827 -178.8436 -58.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; 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0.8954189 0.4638666 0.4276191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; 0.000000 1.100866 0.000000 1.537099 2.149647 0.000000 2.137442 3.040915 1.101968 0.000000 2.543909 2.751339 1.523775 2.131212 0.000000 2.746764 2.495212 2.163470 3.050210 1.101987 0.000000 2.807969 3.146242 2.147209 2.400328 1.098618 1.781159 0.000000 2.515733 2.834148 1.466976 2.033899 2.476231 2.859575 3.400382 0.000000 3.306209 3.786767 2.119219 2.202394 3.064731 3.641786 3.916940 1.010598 0.000000 3.277879 3.131971 2.529758 3.332450 3.085746 3.009182 4.145733 1.359919 1.975810 0.000000 3.029267 2.449942 2.758268 3.799249 3.027117 2.510311 4.001480 2.227127 3.115791 1.338485 0.000000 4.459898 4.326525 3.633508 4.278896 4.126701 4.068490 5.210168 2.275366 2.416327 1.225367 2.279852 0.000000 4.351590 3.563893 4.174487 5.229590 4.150038 3.375797 5.088862 3.614942 4.403943 2.456314 1.464453 2.852093 0.000000 5.294944 4.635788 4.737498 5.714938 4.329944 3.578536 5.287653 4.139298 4.745821 2.981642 2.438188 3.058480 1.518603 0.000000 6.226614 5.466790 5.779198 6.779185 5.301168 4.457537 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4.508805 4.705035 4.373100 5.901687 5.591095 6.438972 7.318156 6.901141 6.027118 5.350896 4.982935 6.383706 4.873205 6.559359 7.021017 7.422704 6.241856 0.000000 2.165422 2.533531 3.474259 3.676168 4.047572 4.190338 3.721823 4.656482 5.358400 5.418966 4.959675 6.609036 6.077948 7.085184 7.895702 7.616287 6.756288 5.663040 5.106547 6.642764 5.267750 6.917132 7.465129 7.730119 6.452414 1.096204 0.000000 2.199912 2.475855 2.857701 3.154910 2.765185 2.920317 2.176707 4.256634 4.969791 4.993134 4.511606 6.206415 5.585853 6.270949 7.085941 6.831360 5.709260 5.185592 4.957720 6.156527 4.511159 6.734235 7.268259 7.511129 6.544099 1.095555 1.764019 0.000000 2.174652 3.068427 2.736776 2.449396 3.324242 3.917751 2.847468 4.070509 4.521650 5.156769 5.077430 6.289735 6.396760 7.149382 8.092206 7.494794 6.699113 6.314091 5.997778 7.368871 5.827991 7.348947 7.694097 8.271796 7.053503 1.099976 1.770945 1.775924 0.000000 1.522903 2.145830 2.520492 2.765590 3.885387 4.152220 4.213915 2.906428 3.478060 3.679045 3.684766 4.668561 4.992652 6.115521 7.044559 6.340123 6.108980 5.197089 4.657968 6.249570 5.220204 5.436423 5.689268 6.430073 4.892612 2.495892 2.669246 3.468980 2.813751 0.000000 2.168989 3.067402 2.764932 2.556044 4.200355 4.712517 4.415783 3.184238 3.468419 4.218824 4.489878 5.116162 5.876391 6.878500 7.865620 6.991618 6.814900 6.194052 5.722037 7.263730 6.156603 6.327627 6.453420 7.361516 5.831788 2.775290 3.029209 3.817887 2.644934 1.100059 0.000000 2.184254 2.491491 2.801503 3.185433 4.204620 4.375169 4.769128 2.605730 3.139178 3.114497 3.262437 3.935133 4.498484 5.668338 6.583228 5.784676 5.840967 4.932637 4.418045 5.943124 5.160862 4.697844 4.835913 5.723599 4.118825 3.466333 3.683901 4.338080 3.827918 1.095073 1.773844 0.000000 2.165683 2.505833 3.477421 3.747247 4.700243 4.833912 4.905459 3.944289 4.561796 4.565748 4.349575 5.552745 5.504748 6.759676 7.603464 7.091620 6.788074 5.469796 4.745264 6.461859 5.531541 5.852522 6.231893 6.763133 5.157139 2.706535 2.414287 3.689889 3.140760 1.096252 1.773212 1.773994 0.000000 3.768341 4.022333 2.390034 2.668844 1.418044 2.083342 2.075242 2.735973 2.934315 3.240468 3.576935 3.948768 4.555580 4.313540 5.299633 4.325422 3.594730 5.133153 5.613285 6.020217 4.573048 5.805235 5.830157 6.625606 6.206805 4.331984 5.394076 4.104731 4.431040 4.907284 5.068579 5.050021 5.846198 0.000000 4.480486 4.632801 3.231280 3.512717 1.952363 2.356669 2.300190 3.661543 3.880431 4.010226 4.177815 4.660806 4.950351 4.492542 5.366043 4.579636 3.605036 5.394818 5.984888 6.183357 4.703452 6.298752 6.378409 7.015063 6.788326 4.859543 5.909979 4.430243 4.984113 5.734817 5.928937 5.926727 6.617068 0.963743 0.000000 C10H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; 0.8954189 0.4638666 0.4276191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -673.365209355970 -673.539304920266 -0.174095564296 -673.774162386182 -0.234857465916 -673.786674959295 -0.012512573113 -673.788692368099 -0.002017408804 -673.788829904864 -0.000137536765 -673.788839228837 -0.000009323973 -673.788840123372 -0.000000894535 -673.788840182864 -0.000000059493 -673.788840185808 -0.000000002944 -673.788840186954 -0.000000001145 -673.788840186983 -0.000000000029 -673.788840187003 -0.000000000020 -673.788840187 13 6.667702614524e+02 -3.655212005488e+03 1.271375599019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572579480 LenY= 1572441398 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. (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT1380.300S 2025-01-22T17:23:06.000 -19.27702 -19.25060 -19.21681 -14.43455 -10.41322 -10.33360 -10.30726 -10.30381 -10.26367 -10.25127 -10.24930 -10.24793 -10.24745 -10.24393 -1.13265 -1.05929 -1.04241 -0.94674 -0.83183 -0.81902 -0.74533 -0.70843 -0.70691 -0.69488 -0.66685 -0.63891 -0.59194 -0.53922 -0.53732 -0.52961 -0.51453 -0.49784 -0.48023 -0.46988 -0.46145 -0.45631 -0.44947 -0.44037 -0.42668 -0.40446 -0.40209 -0.39907 -0.39702 -0.38945 -0.37813 -0.37351 -0.36871 -0.36651 -0.35580 -0.35198 -0.34439 -0.32954 -0.32043 -0.29718 -0.29597 -0.27578 -0.02212 -0.01608 -0.01263 -0.01003 0.00175 0.00585 0.00788 0.00979 0.01940 0.02917 0.03014 0.03122 0.03567 0.03969 0.04411 0.04558 0.05579 0.05703 0.06581 0.06932 0.07458 0.07789 0.08103 0.08659 0.09045 0.09861 0.10264 0.10633 0.11095 0.11966 0.12535 0.12952 0.13788 0.14298 0.14598 0.15230 0.15453 0.15943 0.17020 0.17301 0.17712 0.18356 0.19020 0.19284 0.20039 0.20241 0.20712 0.21157 0.21789 0.21935 0.22890 0.23784 0.24135 0.24862 0.25158 0.25366 0.25555 0.25942 0.26467 0.26762 0.27280 0.27506 0.27837 0.28488 0.28908 0.29207 0.29514 0.30051 0.30863 0.31464 0.31574 0.31752 0.32595 0.32975 0.33523 0.34177 0.34753 0.35372 0.36024 0.36605 0.38198 0.39345 0.40345 0.40694 0.42349 0.43957 0.44906 0.45517 0.49687 0.50534 0.54003 0.62448 0.63298 0.65076 0.66170 0.67077 0.67577 0.68989 0.69126 0.69526 0.69940 0.71120 0.71881 0.73379 0.74685 0.75138 0.75955 0.77475 0.80387 0.81929 0.82228 0.83811 0.84636 0.85804 0.86537 0.88223 0.88971 0.89301 0.91255 0.93071 0.94071 0.95042 0.95331 0.96287 0.97198 0.97379 0.98106 0.99304 0.99813 0.99999 1.01051 1.01511 1.03662 1.04991 1.06672 1.08295 1.09307 1.10476 1.10725 1.11519 1.11916 1.12546 1.14161 1.15785 1.17830 1.18510 1.20287 1.23854 1.25843 1.27305 1.29512 1.30288 1.31840 1.32645 1.34052 1.36137 1.36894 1.38864 1.39038 1.40227 1.43418 1.44390 1.45453 1.45871 1.47749 1.49942 1.52069 1.52433 1.54827 1.56862 1.58551 1.60584 1.63389 1.66484 1.66994 1.69415 1.71224 1.72571 1.73493 1.77748 1.80677 1.81543 1.82704 1.83350 1.85514 1.85945 1.86827 1.87261 1.88626 1.89111 1.90352 1.90893 1.91962 1.92852 1.94589 1.96298 1.97385 1.98185 2.00098 2.00462 2.01447 2.01619 2.02743 2.03084 2.04135 2.04539 2.05162 2.06276 2.06543 2.08231 2.08906 2.09050 2.09303 2.10353 2.11374 2.12337 2.12604 2.12840 2.13991 2.16195 2.17394 2.18784 2.21085 2.23620 2.25029 2.29563 2.32571 2.32886 2.34082 2.35444 2.35850 2.37293 2.37831 2.39416 2.40748 2.41487 2.45613 2.49662 2.51516 2.51896 2.55439 2.56795 2.57681 2.60695 2.61204 2.64944 2.66684 2.67179 2.67495 2.68926 2.69792 2.70701 2.72566 2.73354 2.73948 2.75253 2.76059 2.77617 2.78912 2.81370 2.83498 2.84950 2.85375 2.86557 2.87048 2.88882 2.89614 2.90345 2.91623 2.93511 2.93699 2.95535 2.97125 2.99458 3.02109 3.03273 3.10172 3.14938 3.18711 3.26958 3.27736 3.28915 3.30085 3.30421 3.31354 3.34356 3.34749 3.40332 3.41185 3.41828 3.42136 3.42601 3.45035 3.45741 3.46936 3.47943 3.49123 3.49697 3.53856 3.55525 3.59170 4.26035 4.39303 4.40602 4.44060 4.48796 4.52009 4.53068 4.54239 4.59392 4.62583 4.66264 4.77403 4.82134 4.87229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C H C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O H 0.067807 0.158608 -0.224306 0.149730 0.061064 0.142990 0.140739 -0.527847 0.351443 0.613297 -0.435267 -0.572114 -0.162572 -0.370057 0.168256 0.181430 0.163149 -0.327342 0.163734 0.167847 0.162794 -0.365872 0.182782 0.165470 0.160847 -0.464997 0.157053 0.151580 0.157435 -0.473616 0.150340 0.158045 0.151498 -0.609003 0.405053 -0.00000 8.12691585e-01 -4.70911012e-01 -1.99249901e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0657 -1.1969 -5.0644 5.5989 -81.5676 -87.4680 -89.4257 4.8396 6.7890 -6.7436 4.5862 -1.3143 -3.2719 4.8396 6.7890 -6.7436 -10.3790 16.0440 -16.2390 1.9058 -2.6722 -14.6144 16.9259 12.7032 -19.9207 2.6330 -2460.9592 -918.6515 -773.1819 40.8993 37.6809 12.4646 -62.5921 25.3037 -22.8477 -588.5561 -550.9347 -258.1812 -2.9705 -13.4136 41.0727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -673.7888402 8.458E-9 3.854E-6 3.409691,-0.9771159,-2.432575,3.5980938,5.0474574,-5.0136871 C01 [X(C10H21N1O3)] 0.8126916 -0.4709109 -1.992499 -0.000001382 -0.000003048 -0.000005119 0.000001571 -0.000000973 -0.000000950 -0.000007410 0.000002213 -0.000000521 0.000003454 -0.000000642 -0.000001219 -0.000002547 -0.000000458 0.000007132 -0.000000351 0.000002873 0.000001264 0.000000752 -0.000001649 0.000002221 -0.000000254 0.000003515 -0.000000912 0.000001256 -0.000005915 0.000000372 0.000011473 -0.000011782 -0.000016991 -0.000008691 0.000010967 0.000009669 -0.000004152 0.000000798 0.000007856 0.000007300 -0.000004166 -0.000000159 0.000006226 -0.000000915 -0.000002629 -0.000003866 0.000003595 0.000003819 -0.000000843 0.000001255 0.000005991 -0.000000903 0.000001354 0.000003901 0.000002929 0.000003941 0.000001745 -0.000001765 0.000001200 -0.000000638 -0.000002112 0.000002263 0.000000590 -0.000002220 0.000001197 0.000000313 0.000001322 0.000000623 -0.000002808 -0.000000059 0.000000254 0.000001496 -0.000000336 0.000001819 0.000000233 0.000000061 -0.000001463 -0.000000455 -0.000000466 0.000002049 -0.000001639 -0.000001819 -0.000000496 -0.000003424 0.000001157 0.000001239 -0.000002275 -0.000000810 -0.000000359 -0.000001909 0.000000763 0.000000261 -0.000001716 0.000000664 -0.000002389 -0.000002184 0.000000121 -0.000003321 -0.000001048 -0.000000664 -0.000003150 -0.000004107 0.000002398 -0.000001547 0.000001187 -0.000000794 0.000000858 0.000002913 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; Gaussian 16 GINC-BERON213 GRUFOR coments ES64L-G16RevC.02 99 C1[X(C10H21NO3)] RM06 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/6-31+G(d,p) 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 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 1 12 1 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 0 1 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Boc-Valinol.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 3 3 5 5 5 8 8 10 10 11 13 13 13 14 14 14 18 18 18 22 22 22 26 26 26 30 30 30 34 2 3 26 30 4 5 8 6 7 34 9 10 11 12 13 14 18 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 35 1.1009 1.5371 1.5267 1.5229 1.102 1.5238 1.467 1.102 1.0986 1.418 1.0106 1.3599 1.3385 1.2254 1.4645 1.5186 1.5189 1.5183 1.0964 1.0935 1.0976 1.0965 1.0957 1.0969 1.0927 1.0967 1.0966 1.0962 1.0956 1.1 1.1001 1.0951 1.0963 0.9637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 26 1 1 1 4 4 5 3 3 3 6 6 7 3 3 9 8 8 11 10 11 11 11 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 27 27 28 1 1 1 31 31 32 5 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 10 10 10 11 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 3 26 30 26 30 30 4 5 8 5 8 8 6 7 34 7 34 34 9 10 10 11 12 12 13 14 18 22 18 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 108.0107 108.5244 108.6715 110.7895 110.9109 109.8577 107.0211 112.4242 113.7211 107.4281 103.7851 111.7661 109.9222 108.8485 108.6157 108.0737 110.9033 110.4539 116.387 126.9474 112.0781 111.2455 123.2301 125.4956 122.3432 109.6267 102.2736 110.5525 110.6406 112.7357 110.5214 109.3078 111.6579 110.2121 108.5009 108.0645 109.0124 110.5247 110.0092 110.6276 108.5297 108.5315 108.558 111.6254 109.0921 110.2503 108.7278 109.0283 108.0348 110.2169 113.03 110.723 107.1899 107.4864 107.9734 110.532 112.0573 110.4972 107.8175 107.6773 108.1046 108.606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 2 26 26 26 30 30 30 2 2 2 3 3 3 30 30 30 2 2 2 3 3 3 26 26 26 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 6 7 3 3 9 9 8 12 10 10 10 11 11 11 18 18 18 22 22 22 11 11 11 14 14 14 22 22 22 11 11 11 14 14 14 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 8 8 8 8 10 10 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 34 34 34 10 10 10 10 11 11 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 4 5 8 4 5 8 4 5 8 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 6 7 34 6 7 34 6 7 34 9 10 9 10 9 10 35 35 35 11 12 11 12 13 13 14 18 22 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 -175.8884 -58.1664 70.1133 -57.1519 60.5701 -171.1503 65.1256 -177.1524 -48.8728 -67.6942 52.2241 173.5105 173.8806 -66.2011 55.0853 50.9908 170.9091 -67.8044 -177.7462 -57.4615 63.1642 -59.1589 61.1259 -178.2485 63.6594 -176.0559 -55.4302 54.1135 -64.0773 175.616 171.5942 53.4034 -66.9033 -75.1859 166.6233 46.3166 132.0806 -74.0029 16.1662 170.0827 -99.3033 54.6132 175.2603 -63.8401 55.9544 19.4804 -162.3756 174.3274 -7.5286 -170.521 11.3858 58.8388 176.2635 -66.045 171.3785 -68.5624 52.7509 59.3232 179.3823 -59.3044 -65.0103 55.0488 176.3621 60.5569 -179.6106 -59.6776 177.254 -62.9135 57.0195 -57.1567 62.6758 -177.3912 68.6521 -171.1687 -52.6859 -54.4447 65.7345 -175.7827 -178.8436 -58.6644 59.8184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00161 0.00205 0.00232 0.00275 0.00292 0.00316 0.00375 0.00443 0.00745 0.00939 0.02522 0.03674 0.03758 0.03941 0.04010 0.04033 0.04171 0.04219 0.04277 0.04287 0.04336 0.04344 0.04395 0.04428 0.04500 0.04517 0.04592 0.04831 0.05285 0.05446 0.06376 0.06431 0.07487 0.09950 0.10251 0.11513 0.11568 0.11726 0.11823 0.11868 0.12089 0.12342 0.12654 0.13182 0.13354 0.13408 0.13573 0.13635 0.14276 0.14472 0.14523 0.14598 0.15540 0.17100 0.17922 0.18113 0.19197 0.20577 0.21856 0.22217 0.23291 0.23786 0.26171 0.29136 0.29517 0.29656 0.29877 0.30119 0.31069 0.31665 0.32129 0.32379 0.32917 0.33058 0.33117 0.33455 0.33658 0.33779 0.33827 0.33856 0.33905 0.33956 0.33963 0.34034 0.34171 0.34212 0.34341 0.34638 0.34898 0.35186 0.38092 0.39051 0.39316 0.47622 0.53801 0.54518 0.58671 0.82582 Angle between quadratic step and forces= 78.28 degrees. 1 2 0.00025267 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.08034 2.90470 2.88499 2.87787 2.08242 2.87952 2.77218 2.08245 2.07609 2.67971 1.90975 2.56987 2.52937 2.31561 2.76741 2.86974 2.87024 2.86921 2.07184 2.06647 2.07419 2.07209 2.07052 2.07279 2.06482 2.07239 2.07221 2.07153 2.07030 2.07865 2.07881 2.06939 2.07162 1.82121 1.88514 1.89411 1.89668 1.93364 1.93576 1.91738 1.86787 1.96217 1.98481 1.87497 1.81139 1.95069 1.91850 1.89976 1.89570 1.88624 1.93563 1.92778 2.03134 2.21565 1.95613 1.94160 2.15077 2.19031 2.13529 1.91335 1.78501 1.92950 1.93104 1.96761 1.92896 1.90778 1.94880 1.92356 1.89370 1.88608 1.90263 1.92902 1.92002 1.93082 1.89420 1.89423 1.89469 1.94823 1.90402 1.92423 1.89766 1.90290 1.88556 1.92365 1.97275 1.93248 1.87082 1.87599 1.88449 1.92915 1.95577 1.92854 1.88177 1.87932 1.88678 1.89553 -3.06983 -1.01519 1.22371 -0.99749 1.05715 -2.98714 1.13666 -3.09189 -0.85299 -1.18149 0.91148 3.02833 3.03479 -1.15543 0.96142 0.88996 2.98293 -1.18341 -3.10226 -1.00289 1.10242 -1.03252 1.06685 -3.11102 1.11107 -3.07275 -0.96744 0.94446 -1.11836 3.06508 2.99488 0.93206 -1.16768 -1.31224 2.90813 0.80838 2.30524 -1.29159 0.28215 2.96850 -1.73317 0.95318 3.05887 -1.11422 0.97659 0.34000 -2.83399 3.04259 -0.13140 -2.97615 0.19872 1.02693 3.07638 -1.15270 2.99112 -1.19664 0.92068 1.03538 3.13081 -1.03506 -1.13464 0.96078 3.07810 1.05692 -3.13480 -1.04157 3.09367 -1.09805 0.99518 -0.99757 1.09390 -3.09606 1.19821 -2.98746 -0.91954 -0.95024 1.14728 -3.06799 -3.12141 -1.02389 1.04403 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 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 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00006 0.00001 0.00006 0.00000 -0.00000 0.00000 0.00005 -0.00004 0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00035 0.00031 0.00033 0.00038 0.00034 0.00035 0.00034 0.00030 0.00031 0.00016 0.00017 0.00018 0.00012 0.00013 0.00014 0.00015 0.00015 0.00016 0.00006 0.00007 0.00006 0.00010 0.00011 0.00010 0.00007 0.00008 0.00007 0.00028 0.00029 0.00029 0.00024 0.00025 0.00025 0.00024 0.00026 0.00025 -0.00027 0.00011 -0.00027 0.00011 -0.00025 0.00012 0.00034 0.00035 0.00036 -0.00015 -0.00015 0.00021 0.00022 0.00012 0.00011 0.00008 0.00011 0.00011 0.00016 0.00012 0.00010 0.00015 0.00010 0.00009 0.00016 0.00011 0.00010 0.00006 0.00003 0.00004 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00000 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00004 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 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 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00006 0.00001 0.00006 0.00000 -0.00000 0.00000 0.00005 -0.00004 0.00002 0.00003 0.00004 -0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00035 0.00031 0.00033 0.00038 0.00034 0.00035 0.00034 0.00030 0.00031 0.00016 0.00017 0.00018 0.00012 0.00013 0.00014 0.00015 0.00015 0.00016 0.00006 0.00007 0.00006 0.00010 0.00011 0.00010 0.00007 0.00008 0.00007 0.00028 0.00029 0.00029 0.00024 0.00025 0.00025 0.00024 0.00026 0.00025 -0.00027 0.00011 -0.00027 0.00011 -0.00025 0.00012 0.00034 0.00035 0.00036 -0.00015 -0.00015 0.00021 0.00022 0.00012 0.00011 0.00008 0.00011 0.00011 0.00016 0.00012 0.00010 0.00015 0.00010 0.00009 0.00016 0.00011 0.00010 0.00006 0.00003 0.00004 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 2.08033 2.90472 2.88499 2.87788 2.08242 2.87949 2.77216 2.08244 2.07609 2.67971 1.90974 2.56985 2.52934 2.31563 2.76738 2.86974 2.87023 2.86921 2.07185 2.06648 2.07419 2.07209 2.07052 2.07278 2.06482 2.07239 2.07221 2.07153 2.07030 2.07865 2.07881 2.06939 2.07162 1.82121 1.88517 1.89412 1.89667 1.93363 1.93576 1.91735 1.86785 1.96217 1.98485 1.87495 1.81141 1.95068 1.91851 1.89974 1.89571 1.88624 1.93562 1.92780 2.03140 2.21566 1.95619 1.94160 2.15077 2.19031 2.13534 1.91330 1.78503 1.92954 1.93108 1.96758 1.92895 1.90782 1.94876 1.92358 1.89366 1.88610 1.90262 1.92901 1.92001 1.93084 1.89419 1.89424 1.89470 1.94823 1.90400 1.92425 1.89765 1.90290 1.88557 1.92364 1.97278 1.93247 1.87081 1.87600 1.88448 1.92915 1.95579 1.92853 1.88177 1.87933 1.88677 1.89554 -3.06948 -1.01488 1.22403 -0.99711 1.05748 -2.98678 1.13700 -3.09159 -0.85268 -1.18132 0.91165 3.02851 3.03491 -1.15530 0.96156 0.89010 2.98308 -1.18326 -3.10220 -1.00282 1.10248 -1.03242 1.06696 -3.11092 1.11114 -3.07267 -0.96737 0.94474 -1.11806 3.06537 2.99512 0.93232 -1.16744 -1.31200 2.90838 0.80863 2.30498 -1.29149 0.28188 2.96861 -1.73342 0.95330 3.05921 -1.11387 0.97694 0.33985 -2.83413 3.04280 -0.13118 -2.97604 0.19883 1.02701 3.07649 -1.15259 2.99128 -1.19652 0.92078 1.03554 3.13092 -1.03497 -1.13448 0.96090 3.07820 1.05697 -3.13477 -1.04153 3.09370 -1.09804 0.99519 -0.99756 1.09389 -3.09607 1.19820 -2.98748 -0.91956 -0.95020 1.14731 -3.06796 -3.12138 -1.02388 1.04404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001194 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.789157e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 3 3 3 5 5 5 8 8 10 10 11 13 13 13 14 14 14 18 18 18 22 22 22 26 26 26 30 30 30 34 2 3 26 30 4 5 8 6 7 34 9 10 11 12 13 14 18 22 15 16 17 19 20 21 23 24 25 27 28 29 31 32 33 35 1.1009 1.5371 1.5267 1.5229 1.102 1.5238 1.467 1.102 1.0986 1.418 1.0106 1.3599 1.3385 1.2254 1.4645 1.5186 1.5189 1.5183 1.0964 1.0935 1.0976 1.0965 1.0957 1.0969 1.0927 1.0967 1.0966 1.0962 1.0956 1.1 1.1001 1.0951 1.0963 0.9637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 26 1 1 1 4 4 5 3 3 3 6 6 7 3 3 9 8 8 11 10 11 11 11 14 14 18 13 13 13 15 15 16 13 13 13 19 19 20 13 13 13 23 23 24 1 1 1 27 27 28 1 1 1 31 31 32 5 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 10 10 10 11 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 26 26 26 30 30 30 30 30 30 34 3 26 30 26 30 30 4 5 8 5 8 8 6 7 34 7 34 34 9 10 10 11 12 12 13 14 18 22 18 22 22 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 27 28 29 28 29 29 31 32 33 32 33 33 35 108.0107 108.5244 108.6715 110.7895 110.9109 109.8577 107.0211 112.4242 113.7211 107.4281 103.7851 111.7661 109.9222 108.8485 108.6157 108.0737 110.9033 110.4539 116.387 126.9474 112.0781 111.2455 123.2301 125.4956 122.3432 109.6267 102.2736 110.5525 110.6406 112.7357 110.5214 109.3078 111.6579 110.2121 108.5009 108.0645 109.0124 110.5247 110.0092 110.6276 108.5297 108.5315 108.558 111.6254 109.0921 110.2503 108.7278 109.0283 108.0348 110.2169 113.03 110.723 107.1899 107.4864 107.9734 110.532 112.0573 110.4972 107.8175 107.6773 108.1046 108.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 2 26 26 26 30 30 30 2 2 2 3 3 3 30 30 30 2 2 2 3 3 3 26 26 26 1 1 1 4 4 4 8 8 8 1 1 4 4 5 5 3 6 7 3 3 9 9 8 12 10 10 10 11 11 11 18 18 18 22 22 22 11 11 11 14 14 14 22 22 22 11 11 11 14 14 14 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 8 8 8 8 10 10 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 26 26 26 26 26 26 26 26 26 30 30 30 30 30 30 30 30 30 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 34 34 34 10 10 10 10 11 11 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 4 5 8 4 5 8 4 5 8 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 6 7 34 6 7 34 6 7 34 9 10 9 10 9 10 35 35 35 11 12 11 12 13 13 14 18 22 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 -175.8884 -58.1664 70.1133 -57.1519 60.5701 -171.1503 65.1256 -177.1524 -48.8728 -67.6942 52.2241 173.5105 173.8806 -66.2011 55.0853 50.9908 170.9091 -67.8044 -177.7462 -57.4615 63.1642 -59.1589 61.1259 -178.2485 63.6594 -176.0559 -55.4302 54.1135 -64.0773 175.616 171.5942 53.4034 -66.9033 -75.1859 166.6233 46.3166 132.0806 -74.0029 16.1662 170.0827 -99.3033 54.6132 175.2603 -63.8401 55.9544 19.4804 -162.3756 174.3274 -7.5286 -170.521 11.3858 58.8388 176.2635 -66.045 171.3785 -68.5624 52.7509 59.3232 179.3823 -59.3044 -65.0103 55.0488 176.3621 60.5569 -179.6106 -59.6776 177.254 -62.9135 57.0195 -57.1567 62.6758 -177.3912 68.6521 -171.1687 -52.6859 -54.4447 65.7345 -175.7827 -178.8436 -58.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 371 A 371 A 371 595 371 56 56 1043.2773048292 35 35 35 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.100866 0.000000 1.537099 2.149647 0.000000 2.137442 3.040915 1.101968 0.000000 2.543909 2.751339 1.523775 2.131212 0.000000 2.746764 2.495212 2.163470 3.050210 1.101987 0.000000 2.807969 3.146242 2.147209 2.400328 1.098618 1.781159 0.000000 2.515733 2.834148 1.466976 2.033899 2.476231 2.859575 3.400382 0.000000 3.306209 3.786767 2.119219 2.202394 3.064731 3.641786 3.916940 1.010598 0.000000 3.277879 3.131971 2.529758 3.332450 3.085746 3.009182 4.145733 1.359919 1.975810 0.000000 3.029267 2.449942 2.758268 3.799249 3.027117 2.510311 4.001480 2.227127 3.115791 1.338485 0.000000 4.459898 4.326525 3.633508 4.278896 4.126701 4.068490 5.210168 2.275366 2.416327 1.225367 2.279852 0.000000 4.351590 3.563893 4.174487 5.229590 4.150038 3.375797 5.088862 3.614942 4.403943 2.456314 1.464453 2.852093 0.000000 5.294944 4.635788 4.737498 5.714938 4.329944 3.578536 5.287653 4.139298 4.745821 2.981642 2.438188 3.058480 1.518603 0.000000 6.226614 5.466790 5.779198 6.779185 5.301168 4.457537 6.195618 5.218954 5.831754 4.028548 3.380335 4.007224 2.146903 1.096371 0.000000 5.658036 5.158071 4.890658 5.755487 4.615900 4.084000 5.650313 4.024670 4.421220 2.820527 2.781838 2.485963 2.174333 1.093529 1.777277 0.000000 5.065129 4.472431 4.396077 5.338707 3.666740 2.883352 4.534428 4.075402 4.693109 3.188257 2.637125 3.509340 2.159327 1.097616 1.775699 1.783985 0.000000 4.394562 3.383989 4.607785 5.709705 4.410302 3.428671 5.117812 4.494039 5.419395 3.619121 2.323200 4.275465 1.518866 2.497849 2.725762 3.461499 2.739917 0.000000 4.051448 2.978165 4.609861 5.684350 4.687968 3.801818 5.314606 4.581918 5.550097 3.859447 2.561664 4.617287 2.162664 3.454904 3.743065 4.308210 3.734944 1.096504 0.000000 5.479755 4.450297 5.684698 6.786279 5.393877 4.368316 6.078655 5.512455 6.401351 4.528126 3.304008 5.005427 2.155532 2.765429 2.537634 3.764544 3.124738 1.095672 1.779445 0.000000 4.144790 3.182008 4.289483 5.367721 3.789362 2.718086 4.360286 4.469251 5.408049 3.820327 2.555689 4.634659 2.164237 2.727941 3.048721 3.745195 2.510657 1.096873 1.780440 1.780061 0.000000 5.194491 4.441483 5.151449 6.139010 5.440743 4.781370 6.411285 4.316612 4.979767 3.059062 2.451758 3.028855 1.518322 2.528575 2.810327 2.767354 3.474803 2.495818 2.724820 2.761081 3.454542 0.000000 5.569926 4.988140 5.302696 6.187578 5.684517 5.183030 6.727402 4.215261 4.680655 2.908670 2.797821 2.453773 2.173016 2.761982 3.142677 2.550287 3.760162 3.458871 3.743126 3.757629 4.307891 1.092654 0.000000 6.131941 5.288312 6.136468 7.155167 6.279977 5.510128 7.218142 5.367470 6.034541 4.090379 3.388261 3.988991 2.144113 2.813118 2.651108 3.157557 3.813591 2.714725 3.035884 2.522826 3.733737 1.096660 1.779331 0.000000 4.881774 4.122056 5.121752 6.080833 5.644146 5.038815 6.547686 4.369738 5.080270 3.303195 2.654444 3.456641 2.158772 3.473938 3.814111 3.760728 4.297944 2.741684 2.511931 3.125279 3.737359 1.096564 1.782592 1.774747 0.000000 1.526670 2.147218 2.521748 2.698759 3.020316 3.319255 2.683047 3.840980 4.508805 4.705035 4.373100 5.901687 5.591095 6.438972 7.318156 6.901141 6.027118 5.350896 4.982935 6.383706 4.873205 6.559359 7.021017 7.422704 6.241856 0.000000 2.165422 2.533531 3.474259 3.676168 4.047572 4.190338 3.721823 4.656482 5.358400 5.418966 4.959675 6.609036 6.077948 7.085184 7.895702 7.616287 6.756288 5.663040 5.106547 6.642764 5.267750 6.917132 7.465129 7.730119 6.452414 1.096204 0.000000 2.199912 2.475855 2.857701 3.154910 2.765185 2.920317 2.176707 4.256634 4.969791 4.993134 4.511606 6.206415 5.585853 6.270949 7.085941 6.831360 5.709260 5.185592 4.957720 6.156527 4.511159 6.734235 7.268259 7.511129 6.544099 1.095555 1.764019 0.000000 2.174652 3.068427 2.736776 2.449396 3.324242 3.917751 2.847468 4.070509 4.521650 5.156769 5.077430 6.289735 6.396760 7.149382 8.092206 7.494794 6.699113 6.314091 5.997778 7.368871 5.827991 7.348947 7.694097 8.271796 7.053503 1.099976 1.770945 1.775924 0.000000 1.522903 2.145830 2.520492 2.765590 3.885387 4.152220 4.213915 2.906428 3.478060 3.679045 3.684766 4.668561 4.992652 6.115521 7.044559 6.340123 6.108980 5.197089 4.657968 6.249570 5.220204 5.436423 5.689268 6.430073 4.892612 2.495892 2.669246 3.468980 2.813751 0.000000 2.168989 3.067402 2.764932 2.556044 4.200355 4.712517 4.415783 3.184238 3.468419 4.218824 4.489878 5.116162 5.876391 6.878500 7.865620 6.991618 6.814900 6.194052 5.722037 7.263730 6.156603 6.327627 6.453420 7.361516 5.831788 2.775290 3.029209 3.817887 2.644934 1.100059 0.000000 2.184254 2.491491 2.801503 3.185433 4.204620 4.375169 4.769128 2.605730 3.139178 3.114497 3.262437 3.935133 4.498484 5.668338 6.583228 5.784676 5.840967 4.932637 4.418045 5.943124 5.160862 4.697844 4.835913 5.723599 4.118825 3.466333 3.683901 4.338080 3.827918 1.095073 1.773844 0.000000 2.165683 2.505833 3.477421 3.747247 4.700243 4.833912 4.905459 3.944289 4.561796 4.565748 4.349575 5.552745 5.504748 6.759676 7.603464 7.091620 6.788074 5.469796 4.745264 6.461859 5.531541 5.852522 6.231893 6.763133 5.157139 2.706535 2.414287 3.689889 3.140760 1.096252 1.773212 1.773994 0.000000 3.768341 4.022333 2.390034 2.668844 1.418044 2.083342 2.075242 2.735973 2.934315 3.240468 3.576935 3.948768 4.555580 4.313540 5.299633 4.325422 3.594730 5.133153 5.613285 6.020217 4.573048 5.805235 5.830157 6.625606 6.206805 4.331984 5.394076 4.104731 4.431040 4.907284 5.068579 5.050021 5.846198 0.000000 4.480486 4.632801 3.231280 3.512717 1.952363 2.356669 2.300190 3.661543 3.880431 4.010226 4.177815 4.660806 4.950351 4.492542 5.366043 4.579636 3.605036 5.394818 5.984888 6.183357 4.703452 6.298752 6.378409 7.015063 6.788326 4.859543 5.909979 4.430243 4.984113 5.734817 5.928937 5.926727 6.617068 0.963743 0.000000 C10H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; 0.8954189 0.4638666 0.4276191 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 NBasis= 371 RedAO= T EigKep= 1.16D-05 NBF= 371 NBsUse= 371 1.00D-06 EigRej= -1.00D+00 NBFU= 371 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -673.788840186977 -673.788840187 1 6.667702616815e+02 -3.655212003605e+03 1.271375596908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572579480 LenY= 1572441398 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. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 10844 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=0 IntGTp=1. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 8.92D+01 2.15D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 8.13D+00 5.58D-01. 105 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 9.65D-02 3.39D-02. 105 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 8.82D-04 2.68D-03. 105 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 4.88D-06 1.30D-04. 105 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.12D-08 7.84D-06. 33 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.65D-11 3.05D-07. 3 vectors produced by pass 7 Test12= 1.76D-14 1.00D-09 XBig12= 2.41D-14 9.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 666 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.850 -1.366 169.237 -3.153 5.070 173.125 188.393 -0.775 169.840 -2.914 8.359 177.841 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) PT13468.200S 2025-01-22T17:42:00.000 -19.27702 -19.25060 -19.21681 -14.43454 -10.41322 -10.33360 -10.30726 -10.30381 -10.26367 -10.25127 -10.24930 -10.24793 -10.24745 -10.24393 -1.13265 -1.05929 -1.04241 -0.94674 -0.83183 -0.81902 -0.74533 -0.70843 -0.70691 -0.69488 -0.66685 -0.63891 -0.59194 -0.53922 -0.53732 -0.52961 -0.51453 -0.49784 -0.48023 -0.46988 -0.46145 -0.45631 -0.44947 -0.44037 -0.42668 -0.40446 -0.40209 -0.39907 -0.39702 -0.38945 -0.37813 -0.37351 -0.36871 -0.36651 -0.35580 -0.35198 -0.34439 -0.32954 -0.32043 -0.29718 -0.29597 -0.27578 -0.02212 -0.01608 -0.01263 -0.01003 0.00175 0.00585 0.00788 0.00979 0.01940 0.02917 0.03014 0.03122 0.03567 0.03969 0.04411 0.04558 0.05579 0.05703 0.06581 0.06932 0.07458 0.07789 0.08103 0.08659 0.09045 0.09861 0.10264 0.10633 0.11095 0.11966 0.12535 0.12952 0.13788 0.14298 0.14598 0.15230 0.15453 0.15943 0.17020 0.17301 0.17712 0.18356 0.19020 0.19284 0.20039 0.20241 0.20712 0.21157 0.21789 0.21935 0.22890 0.23784 0.24135 0.24862 0.25158 0.25366 0.25555 0.25942 0.26467 0.26762 0.27280 0.27506 0.27837 0.28488 0.28908 0.29207 0.29514 0.30051 0.30863 0.31464 0.31574 0.31752 0.32595 0.32975 0.33523 0.34177 0.34753 0.35372 0.36024 0.36605 0.38198 0.39345 0.40345 0.40694 0.42349 0.43957 0.44906 0.45517 0.49687 0.50534 0.54003 0.62448 0.63298 0.65076 0.66170 0.67077 0.67577 0.68989 0.69126 0.69526 0.69940 0.71120 0.71881 0.73379 0.74685 0.75138 0.75955 0.77475 0.80387 0.81929 0.82228 0.83811 0.84636 0.85804 0.86537 0.88223 0.88971 0.89301 0.91255 0.93071 0.94071 0.95042 0.95331 0.96287 0.97198 0.97379 0.98106 0.99304 0.99813 0.99999 1.01051 1.01511 1.03662 1.04991 1.06672 1.08295 1.09307 1.10476 1.10725 1.11519 1.11916 1.12546 1.14161 1.15785 1.17830 1.18510 1.20287 1.23854 1.25843 1.27305 1.29512 1.30288 1.31840 1.32645 1.34052 1.36137 1.36894 1.38864 1.39038 1.40227 1.43418 1.44390 1.45453 1.45871 1.47749 1.49942 1.52069 1.52433 1.54827 1.56862 1.58551 1.60584 1.63389 1.66484 1.66994 1.69415 1.71224 1.72571 1.73493 1.77748 1.80677 1.81543 1.82704 1.83350 1.85514 1.85945 1.86827 1.87261 1.88626 1.89111 1.90352 1.90893 1.91962 1.92852 1.94589 1.96298 1.97385 1.98185 2.00098 2.00462 2.01447 2.01619 2.02743 2.03084 2.04135 2.04539 2.05162 2.06276 2.06543 2.08231 2.08906 2.09050 2.09303 2.10353 2.11374 2.12337 2.12604 2.12840 2.13991 2.16195 2.17394 2.18784 2.21085 2.23620 2.25029 2.29563 2.32571 2.32886 2.34082 2.35444 2.35850 2.37293 2.37831 2.39416 2.40748 2.41487 2.45613 2.49662 2.51516 2.51896 2.55439 2.56795 2.57681 2.60695 2.61204 2.64944 2.66684 2.67179 2.67495 2.68926 2.69792 2.70701 2.72566 2.73354 2.73948 2.75253 2.76059 2.77617 2.78912 2.81370 2.83498 2.84950 2.85375 2.86557 2.87048 2.88882 2.89614 2.90345 2.91623 2.93511 2.93699 2.95535 2.97125 2.99458 3.02109 3.03273 3.10172 3.14938 3.18711 3.26958 3.27736 3.28915 3.30085 3.30421 3.31354 3.34356 3.34749 3.40332 3.41185 3.41828 3.42136 3.42601 3.45035 3.45741 3.46936 3.47943 3.49123 3.49697 3.53856 3.55525 3.59170 4.26035 4.39303 4.40602 4.44060 4.48796 4.52009 4.53068 4.54239 4.59392 4.62582 4.66264 4.77403 4.82134 4.87229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C H C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O H 0.067806 0.158608 -0.224306 0.149730 0.061065 0.142990 0.140739 -0.527846 0.351443 0.613296 -0.435266 -0.572114 -0.162572 -0.370057 0.168256 0.181430 0.163149 -0.327342 0.163734 0.167847 0.162794 -0.365872 0.182782 0.165470 0.160847 -0.464997 0.157053 0.151580 0.157435 -0.473615 0.150340 0.158045 0.151498 -0.609003 0.405053 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 8 10 11 12 13 14 18 22 26 30 34 C C C N C O O C C C C C C O 0.226414 -0.074576 0.344794 -0.176403 0.613296 -0.435266 -0.572114 -0.162572 0.142778 0.167033 0.143227 0.001071 -0.013732 -0.203950 0.00000 8.12691706e-01 -4.70911108e-01 -1.99249901e+00 1.88849874e+02 -1.36596299e+00 1.69237275e+02 -3.15251645e+00 5.06962614e+00 1.73124998e+02 -4.1262 0.0006 0.0008 0.0009 7.6612 13.2166 38.6648 43.1947 66.5262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6305 43.1546 66.5067 75.6662 96.4484 113.0960 167.3544 180.1742 211.3927 219.3409 229.6527 238.2308 251.3965 264.4425 292.4173 312.8314 330.0160 341.0922 355.4768 359.6770 392.8634 427.1861 436.2513 469.3307 471.6269 498.4766 535.7055 628.4485 679.1429 783.1981 806.2281 831.1736 873.9150 914.4694 917.6819 926.5131 928.7149 948.5050 953.3531 965.4957 1028.1832 1036.1209 1046.8874 1054.6394 1125.0753 1136.8030 1155.5131 1157.8669 1182.1696 1188.3290 1245.6153 1251.7354 1273.1253 1278.5467 1284.9256 1325.1010 1343.0670 1369.8165 1375.7971 1377.2205 1378.6254 1391.9457 1395.7438 1421.0041 1429.0411 1433.4969 1441.9827 1444.5734 1444.7902 1449.3754 1455.0258 1458.4788 1459.9188 1469.8813 1472.8451 1479.2537 1488.3483 1762.2148 3006.3351 3012.2905 3013.4313 3015.3293 3028.5193 3031.9908 3037.6426 3039.8175 3065.6459 3096.1525 3099.2566 3115.9299 3117.9618 3117.9748 3120.6488 3123.8262 3129.9118 3150.2712 3155.4863 3654.0186 3893.6016 2.9990 3.2615 3.3147 4.6763 4.4805 3.5464 3.0372 2.1223 1.2295 1.4133 1.4351 1.3934 1.2289 1.1007 1.0595 3.3858 2.7926 2.8630 2.3475 2.4168 3.2095 2.6230 2.6253 2.6869 2.5603 1.3005 3.0287 3.8311 3.1516 8.1095 3.5981 2.6909 2.9075 1.2355 2.0852 1.5500 1.5118 1.2048 1.3997 1.4811 2.1509 1.4183 1.7780 3.3522 3.4617 2.4360 1.9553 1.8081 1.7495 2.2343 1.5928 1.2722 2.3590 2.0058 1.4340 1.4047 1.5402 1.6512 1.4205 1.3782 1.4211 1.2535 1.2605 1.5772 1.0479 1.5073 1.0439 1.0607 1.0558 1.0476 1.0941 1.1823 1.0848 1.4310 1.0601 1.1222 1.2106 9.2019 1.0617 1.0404 1.0627 1.0590 1.0366 1.0381 1.0400 1.0806 1.1042 1.0993 1.0986 1.1022 1.1019 1.1022 1.1032 1.1017 1.1026 1.1012 1.1014 1.0776 1.0671 0.0026 0.0036 0.0086 0.0158 0.0246 0.0267 0.0501 0.0406 0.0324 0.0401 0.0446 0.0466 0.0458 0.0454 0.0534 0.1952 0.1792 0.1963 0.1748 0.1842 0.2919 0.2820 0.2944 0.3487 0.3355 0.1904 0.5121 0.8915 0.8564 2.9308 1.3780 1.0953 1.3083 0.6087 1.0346 0.7840 0.7683 0.6386 0.7495 0.8135 1.3397 0.8971 1.1481 2.1968 2.5817 1.8548 1.5382 1.4282 1.4405 1.8590 1.4561 1.1744 2.2528 1.9319 1.3949 1.4532 1.6369 1.8254 1.5841 1.5402 1.5914 1.4310 1.4468 1.8764 1.2609 1.8250 1.2789 1.3041 1.2985 1.2966 1.3647 1.4818 1.3622 1.8216 1.3549 1.4468 1.5800 16.8363 5.6537 5.5622 5.6859 5.6728 5.6018 5.6227 5.6542 5.8831 6.1143 6.2088 6.2176 6.3049 6.3113 6.3135 6.3301 6.3343 6.3638 6.4387 6.4613 8.4770 9.5313 0.3998 0.3090 0.6203 1.2506 1.3988 3.7122 13.2024 9.0269 1.1180 21.2096 6.9574 64.6639 108.1914 3.9893 0.7311 3.9394 11.6537 5.5214 2.0798 3.9482 5.3734 1.2710 5.3546 18.3725 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AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H21NO3)] RM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; chk=Boc-Valinol.chk Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 1 12 1 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 0 1 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Boc-Valinol.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 700 A 658 A 658 924 700 56 56 1043.2773048292 35 35 35 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.100866 0.000000 1.537099 2.149647 0.000000 2.137442 3.040915 1.101968 0.000000 2.543909 2.751339 1.523775 2.131212 0.000000 2.746764 2.495212 2.163470 3.050210 1.101987 0.000000 2.807969 3.146242 2.147209 2.400328 1.098618 1.781159 0.000000 2.515733 2.834148 1.466976 2.033899 2.476231 2.859575 3.400382 0.000000 3.306209 3.786767 2.119219 2.202394 3.064731 3.641786 3.916940 1.010598 0.000000 3.277879 3.131971 2.529758 3.332450 3.085746 3.009182 4.145733 1.359919 1.975810 0.000000 3.029267 2.449942 2.758268 3.799249 3.027117 2.510311 4.001480 2.227127 3.115791 1.338485 0.000000 4.459898 4.326525 3.633508 4.278896 4.126701 4.068490 5.210168 2.275366 2.416327 1.225367 2.279852 0.000000 4.351590 3.563893 4.174487 5.229590 4.150038 3.375797 5.088862 3.614942 4.403943 2.456314 1.464453 2.852093 0.000000 5.294944 4.635788 4.737498 5.714938 4.329944 3.578536 5.287653 4.139298 4.745821 2.981642 2.438188 3.058480 1.518603 0.000000 6.226614 5.466790 5.779198 6.779185 5.301168 4.457537 6.195618 5.218954 5.831754 4.028548 3.380335 4.007224 2.146903 1.096371 0.000000 5.658036 5.158071 4.890658 5.755487 4.615900 4.084000 5.650313 4.024670 4.421220 2.820527 2.781838 2.485963 2.174333 1.093529 1.777277 0.000000 5.065129 4.472431 4.396077 5.338707 3.666740 2.883352 4.534428 4.075402 4.693109 3.188257 2.637125 3.509340 2.159327 1.097616 1.775699 1.783985 0.000000 4.394562 3.383989 4.607785 5.709705 4.410302 3.428671 5.117812 4.494039 5.419395 3.619121 2.323200 4.275465 1.518866 2.497849 2.725762 3.461499 2.739917 0.000000 4.051448 2.978165 4.609861 5.684350 4.687968 3.801818 5.314606 4.581918 5.550097 3.859447 2.561664 4.617287 2.162664 3.454904 3.743065 4.308210 3.734944 1.096504 0.000000 5.479755 4.450297 5.684698 6.786279 5.393877 4.368316 6.078655 5.512455 6.401351 4.528126 3.304008 5.005427 2.155532 2.765429 2.537634 3.764544 3.124738 1.095672 1.779445 0.000000 4.144790 3.182008 4.289483 5.367721 3.789362 2.718086 4.360286 4.469251 5.408049 3.820327 2.555689 4.634659 2.164237 2.727941 3.048721 3.745195 2.510657 1.096873 1.780440 1.780061 0.000000 5.194491 4.441483 5.151449 6.139010 5.440743 4.781370 6.411285 4.316612 4.979767 3.059062 2.451758 3.028855 1.518322 2.528575 2.810327 2.767354 3.474803 2.495818 2.724820 2.761081 3.454542 0.000000 5.569926 4.988140 5.302696 6.187578 5.684517 5.183030 6.727402 4.215261 4.680655 2.908670 2.797821 2.453773 2.173016 2.761982 3.142677 2.550287 3.760162 3.458871 3.743126 3.757629 4.307891 1.092654 0.000000 6.131941 5.288312 6.136468 7.155167 6.279977 5.510128 7.218142 5.367470 6.034541 4.090379 3.388261 3.988991 2.144113 2.813118 2.651108 3.157557 3.813591 2.714725 3.035884 2.522826 3.733737 1.096660 1.779331 0.000000 4.881774 4.122056 5.121752 6.080833 5.644146 5.038815 6.547686 4.369738 5.080270 3.303195 2.654444 3.456641 2.158772 3.473938 3.814111 3.760728 4.297944 2.741684 2.511931 3.125279 3.737359 1.096564 1.782592 1.774747 0.000000 1.526670 2.147218 2.521748 2.698759 3.020316 3.319255 2.683047 3.840980 4.508805 4.705035 4.373100 5.901687 5.591095 6.438972 7.318156 6.901141 6.027118 5.350896 4.982935 6.383706 4.873205 6.559359 7.021017 7.422704 6.241856 0.000000 2.165422 2.533531 3.474259 3.676168 4.047572 4.190338 3.721823 4.656482 5.358400 5.418966 4.959675 6.609036 6.077948 7.085184 7.895702 7.616287 6.756288 5.663040 5.106547 6.642764 5.267750 6.917132 7.465129 7.730119 6.452414 1.096204 0.000000 2.199912 2.475855 2.857701 3.154910 2.765185 2.920317 2.176707 4.256634 4.969791 4.993134 4.511606 6.206415 5.585853 6.270949 7.085941 6.831360 5.709260 5.185592 4.957720 6.156527 4.511159 6.734235 7.268259 7.511129 6.544099 1.095555 1.764019 0.000000 2.174652 3.068427 2.736776 2.449396 3.324242 3.917751 2.847468 4.070509 4.521650 5.156769 5.077430 6.289735 6.396760 7.149382 8.092206 7.494794 6.699113 6.314091 5.997778 7.368871 5.827991 7.348947 7.694097 8.271796 7.053503 1.099976 1.770945 1.775924 0.000000 1.522903 2.145830 2.520492 2.765590 3.885387 4.152220 4.213915 2.906428 3.478060 3.679045 3.684766 4.668561 4.992652 6.115521 7.044559 6.340123 6.108980 5.197089 4.657968 6.249570 5.220204 5.436423 5.689268 6.430073 4.892612 2.495892 2.669246 3.468980 2.813751 0.000000 2.168989 3.067402 2.764932 2.556044 4.200355 4.712517 4.415783 3.184238 3.468419 4.218824 4.489878 5.116162 5.876391 6.878500 7.865620 6.991618 6.814900 6.194052 5.722037 7.263730 6.156603 6.327627 6.453420 7.361516 5.831788 2.775290 3.029209 3.817887 2.644934 1.100059 0.000000 2.184254 2.491491 2.801503 3.185433 4.204620 4.375169 4.769128 2.605730 3.139178 3.114497 3.262437 3.935133 4.498484 5.668338 6.583228 5.784676 5.840967 4.932637 4.418045 5.943124 5.160862 4.697844 4.835913 5.723599 4.118825 3.466333 3.683901 4.338080 3.827918 1.095073 1.773844 0.000000 2.165683 2.505833 3.477421 3.747247 4.700243 4.833912 4.905459 3.944289 4.561796 4.565748 4.349575 5.552745 5.504748 6.759676 7.603464 7.091620 6.788074 5.469796 4.745264 6.461859 5.531541 5.852522 6.231893 6.763133 5.157139 2.706535 2.414287 3.689889 3.140760 1.096252 1.773212 1.773994 0.000000 3.768341 4.022333 2.390034 2.668844 1.418044 2.083342 2.075242 2.735973 2.934315 3.240468 3.576935 3.948768 4.555580 4.313540 5.299633 4.325422 3.594730 5.133153 5.613285 6.020217 4.573048 5.805235 5.830157 6.625606 6.206805 4.331984 5.394076 4.104731 4.431040 4.907284 5.068579 5.050021 5.846198 0.000000 4.480486 4.632801 3.231280 3.512717 1.952363 2.356669 2.300190 3.661543 3.880431 4.010226 4.177815 4.660806 4.950351 4.492542 5.366043 4.579636 3.605036 5.394818 5.984888 6.183357 4.703452 6.298752 6.378409 7.015063 6.788326 4.859543 5.909979 4.430243 4.984113 5.734817 5.928937 5.926727 6.617068 0.963743 0.000000 C10H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; 0.8954189 0.4638666 0.4276191 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 NBasis= 658 RedAO= T EigKep= 2.22D-06 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -673.871403187331 -673.953117475789 -0.081714288458 -673.952336343143 0.000781132646 -673.954053899022 -0.001717555880 -673.954058606826 -0.000004707804 -673.954082456956 -0.000023850130 -673.954082725925 -0.000000268969 -673.954082794102 -0.000000068177 -673.954082799607 -0.000000005506 -673.954082800326 -0.000000000718 -673.954082800379 -0.000000000054 -673.954082800354 0.000000000025 -673.954082800 12 6.711821584666e+02 -3.660361883869e+03 1.271948337773e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571868448 LenY= 1571377748 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. PT5335.800S 2025-01-22T17:49:37.000 -19.24760 -19.21889 -19.18370 -14.40656 -10.38804 -10.31235 -10.28472 -10.28212 -10.24175 -10.22858 -10.22635 -10.22471 -10.22453 -10.22103 -1.13126 -1.05818 -1.04119 -0.94640 -0.83248 -0.81972 -0.74588 -0.70968 -0.70819 -0.69619 -0.66781 -0.63998 -0.59379 -0.54076 -0.53907 -0.53121 -0.51644 -0.49912 -0.48213 -0.47223 -0.46381 -0.45885 -0.45168 -0.44270 -0.42923 -0.40708 -0.40489 -0.40161 -0.39936 -0.39226 -0.38119 -0.37612 -0.37119 -0.36912 -0.35862 -0.35469 -0.34712 -0.33293 -0.32188 -0.29868 -0.29686 -0.27726 -0.04101 -0.03132 -0.03035 -0.02776 -0.01631 -0.01213 -0.01195 -0.00837 -0.00565 0.00562 0.00747 0.01065 0.01231 0.01539 0.02268 0.02905 0.03272 0.03772 0.04066 0.04154 0.04625 0.04764 0.05608 0.05646 0.06532 0.07179 0.07347 0.08098 0.08199 0.08808 0.09102 0.09443 0.09679 0.09932 0.10024 0.10706 0.11147 0.11338 0.11403 0.11750 0.12082 0.12283 0.12415 0.12563 0.12849 0.13166 0.13209 0.13453 0.13854 0.14159 0.14719 0.14791 0.15326 0.15523 0.15790 0.16059 0.16270 0.16679 0.16986 0.17122 0.17848 0.17933 0.18414 0.18726 0.19037 0.19570 0.20074 0.20179 0.20448 0.21133 0.21864 0.22213 0.22825 0.23140 0.23620 0.24285 0.24386 0.24545 0.24724 0.25454 0.25681 0.25995 0.26633 0.27091 0.27245 0.27587 0.28025 0.28099 0.28924 0.29217 0.29423 0.29616 0.30216 0.30704 0.31280 0.31569 0.32096 0.32633 0.33016 0.33413 0.34312 0.34792 0.35021 0.35743 0.36024 0.36380 0.36660 0.37289 0.37987 0.38442 0.38597 0.38965 0.40068 0.40359 0.41340 0.42083 0.42297 0.42650 0.43161 0.43466 0.43859 0.44973 0.45173 0.45587 0.46266 0.46506 0.47128 0.47825 0.48381 0.49331 0.49834 0.50229 0.51024 0.51155 0.51991 0.52200 0.52900 0.53453 0.54006 0.54446 0.55009 0.55365 0.55885 0.56207 0.56299 0.56898 0.57140 0.57731 0.58323 0.58651 0.59414 0.59918 0.60512 0.60849 0.61252 0.62159 0.62584 0.63852 0.64476 0.64980 0.65494 0.65681 0.66484 0.67043 0.67544 0.68108 0.68366 0.69282 0.70154 0.70772 0.71560 0.71707 0.72543 0.73168 0.73667 0.73978 0.75259 0.75658 0.76458 0.77030 0.77530 0.78084 0.78398 0.79131 0.79271 0.79758 0.80631 0.80907 0.81816 0.82753 0.83376 0.84602 0.85272 0.86194 0.87724 0.87845 0.88643 0.89753 0.90506 0.92100 0.92713 0.93365 0.93908 0.95351 0.96721 0.97372 0.97699 0.98574 0.99435 0.99682 1.00539 1.01042 1.01602 1.02930 1.03479 1.04341 1.04475 1.05696 1.06315 1.06472 1.07175 1.07809 1.08006 1.08646 1.09410 1.10489 1.11467 1.12030 1.12307 1.13274 1.13950 1.14527 1.14982 1.15448 1.16050 1.17019 1.17382 1.17877 1.18145 1.19073 1.19805 1.20439 1.21337 1.21497 1.21939 1.22928 1.23832 1.24512 1.25207 1.25641 1.25762 1.26745 1.27264 1.27665 1.28323 1.29243 1.30313 1.30558 1.32373 1.32571 1.32831 1.33319 1.33818 1.34209 1.34958 1.35742 1.36138 1.36725 1.37294 1.37774 1.38382 1.39693 1.40173 1.40289 1.41026 1.42119 1.42749 1.43227 1.44064 1.44309 1.44783 1.45052 1.46339 1.46536 1.47108 1.47334 1.48684 1.49078 1.49674 1.50331 1.50774 1.51487 1.52209 1.53664 1.53885 1.54284 1.56412 1.57540 1.58551 1.59726 1.60523 1.62084 1.62607 1.64293 1.64438 1.65594 1.67953 1.69542 1.71242 1.71981 1.72644 1.74098 1.74629 1.75588 1.76372 1.78397 1.78745 1.79803 1.80709 1.82497 1.83814 1.84224 1.86269 1.87688 1.88598 1.89655 1.91255 1.94245 1.95074 1.96133 1.97475 1.98986 2.00374 2.01410 2.03164 2.03812 2.04532 2.06008 2.06436 2.07736 2.08942 2.09742 2.10138 2.12500 2.14868 2.15403 2.15830 2.16448 2.18550 2.19520 2.21043 2.22925 2.23402 2.24842 2.29759 2.31406 2.34104 2.34626 2.36947 2.38911 2.39469 2.43694 2.44892 2.46196 2.49004 2.50459 2.50857 2.54677 2.55688 2.57783 2.59949 2.60877 2.69383 2.81665 2.85389 2.88931 2.91821 2.97540 3.00980 3.02340 3.06275 3.11306 3.12468 3.13630 3.14066 3.17630 3.20970 3.23135 3.24117 3.24878 3.25164 3.26581 3.29112 3.29593 3.30501 3.32829 3.33397 3.34568 3.36070 3.37186 3.37893 3.38258 3.39246 3.39916 3.42311 3.42836 3.43681 3.44716 3.45183 3.46162 3.47484 3.50084 3.50844 3.51762 3.53665 3.55577 3.56424 3.57468 3.59756 3.60795 3.61919 3.62674 3.63372 3.65886 3.67128 3.67276 3.68349 3.72246 3.73928 3.76772 3.78252 3.79272 3.83899 3.84095 3.85545 3.86455 3.88994 3.91341 3.92861 3.95054 3.96579 3.97595 3.99828 4.00201 4.03353 4.04041 4.06025 4.07239 4.09027 4.10476 4.11721 4.11931 4.12546 4.13176 4.13805 4.15152 4.15567 4.16004 4.17521 4.17781 4.18714 4.19699 4.20917 4.21403 4.21479 4.22519 4.23493 4.23761 4.24409 4.24798 4.25598 4.26634 4.27200 4.28416 4.29709 4.30327 4.31667 4.32645 4.34122 4.34332 4.35827 4.37658 4.38531 4.40932 4.42855 4.43480 4.44885 4.48457 4.52691 4.59090 4.59321 4.60288 4.62249 4.68243 4.73303 4.76259 4.77252 4.77494 4.78743 4.80115 4.82537 4.84937 4.85954 4.86559 4.88595 4.89313 4.98534 5.12805 5.29815 5.34186 5.37091 5.48928 5.57495 5.60292 5.74438 5.98411 6.14269 6.18625 7.11415 7.13830 7.14035 7.14334 7.15687 7.15909 7.17503 7.19556 7.21250 7.22043 7.22726 7.24258 7.25996 7.27847 7.28713 7.29047 7.30643 7.31289 7.32907 7.33494 7.34464 7.36379 7.36488 7.38912 7.39314 7.40105 7.40629 7.41719 7.43627 7.48627 7.49852 7.51663 7.52480 7.53740 7.56567 7.58884 7.59721 7.63544 7.69927 7.70288 7.71758 7.73196 7.77219 7.79592 7.80364 7.83042 7.84587 7.85957 7.88708 7.90098 10.39207 10.50810 10.55119 10.69986 10.83685 14.50112 14.51888 14.54925 14.55105 14.55793 14.57090 14.59735 14.60122 14.64509 14.66042 14.68337 14.78257 14.85311 14.91347 14.94897 23.98079 24.00921 24.04078 24.04580 24.13479 24.13759 24.14123 24.16010 24.20134 24.29107 35.92737 50.17277 50.20447 50.23323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C H C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O H -0.792962 0.421423 -0.154532 0.501005 -0.282259 0.438773 0.332795 -0.669486 0.378428 0.677851 -0.742338 -0.688447 -0.094487 -0.694515 0.326230 0.317297 0.309446 -0.710738 0.314098 0.312852 0.324514 -0.756821 0.312963 0.318340 0.301295 -0.636112 0.284045 0.276862 0.303358 -0.763252 0.301879 0.320066 0.309374 -0.712915 0.315971 -0.00000 2.0424 -1.1115 -4.8704 5.3970 -82.1266 -87.5253 -89.5891 4.7746 6.7393 -6.3788 4.2871 -1.1116 -3.1755 4.7746 6.7393 -6.3788 -9.8490 17.6809 -15.0397 1.8421 -1.9035 -13.6415 16.3566 12.6606 -18.8688 2.7226 -2474.7272 -919.6328 -773.8375 41.0769 36.4812 13.2079 -59.7385 24.0272 -21.3708 -591.4040 -552.4136 -259.6751 -2.1158 -12.9724 40.3233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-673.9540828 RMSD=6.567e-09 Dipole=0.8035402,-0.4373109,-1.9161555 Quadrupole=3.1873259,-0.8264542,-2.3608717,3.5497652,5.0105129,-4.7425025 PG=C01 [X(C10H21N1O3)] 0 2.085465 -0.97521 -0.130416 0 1.21453 -1.373779 -0.673114 0 1.782096 0.482947 0.24961 0 2.690229 0.888183 0.724386 0 1.477478 1.349217 -0.966397 0 0.666928 0.89402 -1.558157 0 2.374065 1.400504 -1.599219 0 0.75407 0.620794 1.287001 0 0.970652 1.24189 2.05423 0 -0.585449 0.438059 1.139773 0 -0.859037 -0.286353 0.048023 0 -1.412716 0.861363 1.938502 0 -2.223058 -0.458728 -0.456313 0 -2.824696 0.898873 -0.774283 0 -3.780655 0.759318 -1.292643 0 -3.003716 1.48335 0.132439 0 -2.157047 1.463562 -1.437708 0 -1.998257 -1.256162 -1.729308 0 -1.519131 -2.215937 -1.502172 0 -2.956667 -1.453465 -2.222278 0 -1.355854 -0.701659 -2.424272 0 -3.059318 -1.254773 0.529731 0 -3.249313 -0.689294 1.44517 0 -4.020404 -1.505283 0.064735 0 -2.55222 -2.192286 0.787362 0 3.304924 -1.054216 -1.045511 0 3.57846 -2.100864 -1.222625 0 3.1363 -0.593419 -2.025038 0 4.171657 -0.559875 -0.582534 0 2.315672 -1.824271 1.112699 0 3.156644 -1.427618 1.700544 0 1.434717 -1.849078 1.762689 0 2.561919 -2.855286 0.833165 0 1.111691 2.6443 -0.519398 0 0.991764 3.212564 -1.288485 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H21NO3)] RM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; chk=Boc-Valinol.chk Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 1 12 1 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 0 1 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Boc-Valinol.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 700 A 658 A 658 924 700 56 56 1043.2773048292 35 35 35 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.100866 0.000000 1.537099 2.149647 0.000000 2.137442 3.040915 1.101968 0.000000 2.543909 2.751339 1.523775 2.131212 0.000000 2.746764 2.495212 2.163470 3.050210 1.101987 0.000000 2.807969 3.146242 2.147209 2.400328 1.098618 1.781159 0.000000 2.515733 2.834148 1.466976 2.033899 2.476231 2.859575 3.400382 0.000000 3.306209 3.786767 2.119219 2.202394 3.064731 3.641786 3.916940 1.010598 0.000000 3.277879 3.131971 2.529758 3.332450 3.085746 3.009182 4.145733 1.359919 1.975810 0.000000 3.029267 2.449942 2.758268 3.799249 3.027117 2.510311 4.001480 2.227127 3.115791 1.338485 0.000000 4.459898 4.326525 3.633508 4.278896 4.126701 4.068490 5.210168 2.275366 2.416327 1.225367 2.279852 0.000000 4.351590 3.563893 4.174487 5.229590 4.150038 3.375797 5.088862 3.614942 4.403943 2.456314 1.464453 2.852093 0.000000 5.294944 4.635788 4.737498 5.714938 4.329944 3.578536 5.287653 4.139298 4.745821 2.981642 2.438188 3.058480 1.518603 0.000000 6.226614 5.466790 5.779198 6.779185 5.301168 4.457537 6.195618 5.218954 5.831754 4.028548 3.380335 4.007224 2.146903 1.096371 0.000000 5.658036 5.158071 4.890658 5.755487 4.615900 4.084000 5.650313 4.024670 4.421220 2.820527 2.781838 2.485963 2.174333 1.093529 1.777277 0.000000 5.065129 4.472431 4.396077 5.338707 3.666740 2.883352 4.534428 4.075402 4.693109 3.188257 2.637125 3.509340 2.159327 1.097616 1.775699 1.783985 0.000000 4.394562 3.383989 4.607785 5.709705 4.410302 3.428671 5.117812 4.494039 5.419395 3.619121 2.323200 4.275465 1.518866 2.497849 2.725762 3.461499 2.739917 0.000000 4.051448 2.978165 4.609861 5.684350 4.687968 3.801818 5.314606 4.581918 5.550097 3.859447 2.561664 4.617287 2.162664 3.454904 3.743065 4.308210 3.734944 1.096504 0.000000 5.479755 4.450297 5.684698 6.786279 5.393877 4.368316 6.078655 5.512455 6.401351 4.528126 3.304008 5.005427 2.155532 2.765429 2.537634 3.764544 3.124738 1.095672 1.779445 0.000000 4.144790 3.182008 4.289483 5.367721 3.789362 2.718086 4.360286 4.469251 5.408049 3.820327 2.555689 4.634659 2.164237 2.727941 3.048721 3.745195 2.510657 1.096873 1.780440 1.780061 0.000000 5.194491 4.441483 5.151449 6.139010 5.440743 4.781370 6.411285 4.316612 4.979767 3.059062 2.451758 3.028855 1.518322 2.528575 2.810327 2.767354 3.474803 2.495818 2.724820 2.761081 3.454542 0.000000 5.569926 4.988140 5.302696 6.187578 5.684517 5.183030 6.727402 4.215261 4.680655 2.908670 2.797821 2.453773 2.173016 2.761982 3.142677 2.550287 3.760162 3.458871 3.743126 3.757629 4.307891 1.092654 0.000000 6.131941 5.288312 6.136468 7.155167 6.279977 5.510128 7.218142 5.367470 6.034541 4.090379 3.388261 3.988991 2.144113 2.813118 2.651108 3.157557 3.813591 2.714725 3.035884 2.522826 3.733737 1.096660 1.779331 0.000000 4.881774 4.122056 5.121752 6.080833 5.644146 5.038815 6.547686 4.369738 5.080270 3.303195 2.654444 3.456641 2.158772 3.473938 3.814111 3.760728 4.297944 2.741684 2.511931 3.125279 3.737359 1.096564 1.782592 1.774747 0.000000 1.526670 2.147218 2.521748 2.698759 3.020316 3.319255 2.683047 3.840980 4.508805 4.705035 4.373100 5.901687 5.591095 6.438972 7.318156 6.901141 6.027118 5.350896 4.982935 6.383706 4.873205 6.559359 7.021017 7.422704 6.241856 0.000000 2.165422 2.533531 3.474259 3.676168 4.047572 4.190338 3.721823 4.656482 5.358400 5.418966 4.959675 6.609036 6.077948 7.085184 7.895702 7.616287 6.756288 5.663040 5.106547 6.642764 5.267750 6.917132 7.465129 7.730119 6.452414 1.096204 0.000000 2.199912 2.475855 2.857701 3.154910 2.765185 2.920317 2.176707 4.256634 4.969791 4.993134 4.511606 6.206415 5.585853 6.270949 7.085941 6.831360 5.709260 5.185592 4.957720 6.156527 4.511159 6.734235 7.268259 7.511129 6.544099 1.095555 1.764019 0.000000 2.174652 3.068427 2.736776 2.449396 3.324242 3.917751 2.847468 4.070509 4.521650 5.156769 5.077430 6.289735 6.396760 7.149382 8.092206 7.494794 6.699113 6.314091 5.997778 7.368871 5.827991 7.348947 7.694097 8.271796 7.053503 1.099976 1.770945 1.775924 0.000000 1.522903 2.145830 2.520492 2.765590 3.885387 4.152220 4.213915 2.906428 3.478060 3.679045 3.684766 4.668561 4.992652 6.115521 7.044559 6.340123 6.108980 5.197089 4.657968 6.249570 5.220204 5.436423 5.689268 6.430073 4.892612 2.495892 2.669246 3.468980 2.813751 0.000000 2.168989 3.067402 2.764932 2.556044 4.200355 4.712517 4.415783 3.184238 3.468419 4.218824 4.489878 5.116162 5.876391 6.878500 7.865620 6.991618 6.814900 6.194052 5.722037 7.263730 6.156603 6.327627 6.453420 7.361516 5.831788 2.775290 3.029209 3.817887 2.644934 1.100059 0.000000 2.184254 2.491491 2.801503 3.185433 4.204620 4.375169 4.769128 2.605730 3.139178 3.114497 3.262437 3.935133 4.498484 5.668338 6.583228 5.784676 5.840967 4.932637 4.418045 5.943124 5.160862 4.697844 4.835913 5.723599 4.118825 3.466333 3.683901 4.338080 3.827918 1.095073 1.773844 0.000000 2.165683 2.505833 3.477421 3.747247 4.700243 4.833912 4.905459 3.944289 4.561796 4.565748 4.349575 5.552745 5.504748 6.759676 7.603464 7.091620 6.788074 5.469796 4.745264 6.461859 5.531541 5.852522 6.231893 6.763133 5.157139 2.706535 2.414287 3.689889 3.140760 1.096252 1.773212 1.773994 0.000000 3.768341 4.022333 2.390034 2.668844 1.418044 2.083342 2.075242 2.735973 2.934315 3.240468 3.576935 3.948768 4.555580 4.313540 5.299633 4.325422 3.594730 5.133153 5.613285 6.020217 4.573048 5.805235 5.830157 6.625606 6.206805 4.331984 5.394076 4.104731 4.431040 4.907284 5.068579 5.050021 5.846198 0.000000 4.480486 4.632801 3.231280 3.512717 1.952363 2.356669 2.300190 3.661543 3.880431 4.010226 4.177815 4.660806 4.950351 4.492542 5.366043 4.579636 3.605036 5.394818 5.984888 6.183357 4.703452 6.298752 6.378409 7.015063 6.788326 4.859543 5.909979 4.430243 4.984113 5.734817 5.928937 5.926727 6.617068 0.963743 0.000000 C10H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; 0.8954189 0.4638666 0.4276191 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 NBasis= 658 RedAO= T EigKep= 2.22D-06 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -674.090483778992 -674.107252090850 -0.016768311858 -674.107333888870 -0.000081798021 -674.108045111555 -0.000711222684 -674.108053570155 -0.000008458600 -674.108055194831 -0.000001624676 -674.108055298645 -0.000000103814 -674.108055321511 -0.000000022866 -674.108055323775 -0.000000002264 -674.108055324172 -0.000000000397 -674.108055324231 -0.000000000059 -674.108055324 11 6.712314512527e+02 -3.659890037064e+03 1.271273225658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571868448 LenY= 1571377748 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. PT4903.600S 2025-01-22T17:56:37.000 -19.66051 -19.62951 -19.59715 -14.76609 -10.69401 -10.61041 -10.58381 -10.58185 -10.54062 -10.52816 -10.52601 -10.52461 -10.52442 -10.52077 -1.23259 -1.15141 -1.13418 -1.03659 -0.91903 -0.90501 -0.82638 -0.78810 -0.78673 -0.77425 -0.74136 -0.71170 -0.66202 -0.60675 -0.60209 -0.59450 -0.57887 -0.56360 -0.54411 -0.52894 -0.52332 -0.51617 -0.50884 -0.49850 -0.48549 -0.45976 -0.45600 -0.45406 -0.45190 -0.44379 -0.43132 -0.42814 -0.42241 -0.41815 -0.40567 -0.40030 -0.39206 -0.37937 -0.37043 -0.35367 -0.35166 -0.31934 -0.00419 0.00625 0.00711 0.00966 0.02195 0.02610 0.02645 0.02997 0.03272 0.04411 0.04618 0.04911 0.05073 0.05425 0.06085 0.06708 0.07057 0.07644 0.07940 0.08075 0.08542 0.08780 0.09518 0.09616 0.09944 0.10957 0.11047 0.11674 0.12122 0.12713 0.12956 0.13005 0.13687 0.13910 0.14113 0.14494 0.14618 0.14921 0.15086 0.15449 0.15692 0.16022 0.16221 0.16331 0.16492 0.16850 0.16995 0.17168 0.17700 0.18081 0.18424 0.18760 0.19222 0.19592 0.19763 0.20164 0.20359 0.20837 0.21075 0.21317 0.22077 0.22207 0.22554 0.23147 0.23469 0.23919 0.24561 0.24727 0.25050 0.25599 0.26215 0.26746 0.27426 0.27633 0.28283 0.28916 0.29077 0.29179 0.29491 0.30148 0.30383 0.30741 0.31267 0.31835 0.32243 0.32353 0.32715 0.32869 0.34011 0.34142 0.34303 0.34467 0.34948 0.35637 0.36105 0.36686 0.36819 0.37505 0.37783 0.38183 0.39217 0.39545 0.39896 0.40619 0.40862 0.41272 0.41669 0.42302 0.42898 0.43498 0.43593 0.43987 0.45118 0.45284 0.46216 0.47078 0.47210 0.47868 0.48249 0.48707 0.49300 0.50215 0.50528 0.50839 0.51500 0.52020 0.52480 0.52980 0.54298 0.54843 0.55410 0.56532 0.57308 0.57507 0.58104 0.58453 0.59537 0.59762 0.60034 0.60500 0.61102 0.61529 0.61692 0.62364 0.62614 0.62789 0.63544 0.64099 0.64573 0.64862 0.65037 0.65949 0.66928 0.67016 0.67171 0.68220 0.68956 0.70304 0.70629 0.71176 0.71682 0.72154 0.72615 0.73221 0.73985 0.74389 0.74718 0.75613 0.76276 0.77345 0.77712 0.78175 0.78725 0.79531 0.79942 0.80367 0.81524 0.81985 0.82352 0.83304 0.83740 0.84022 0.84732 0.85189 0.85454 0.85887 0.86767 0.87287 0.87756 0.88977 0.89384 0.90776 0.91486 0.92161 0.94330 0.94428 0.95103 0.96013 0.96901 0.98586 0.99289 0.99833 1.00214 1.01743 1.03249 1.03692 1.04425 1.05155 1.06058 1.06575 1.07386 1.07538 1.07971 1.09163 1.10425 1.11011 1.11075 1.12377 1.12906 1.13249 1.13885 1.14406 1.14695 1.15398 1.16017 1.17140 1.18253 1.18966 1.19094 1.20125 1.20982 1.21281 1.21892 1.22037 1.23244 1.23588 1.23919 1.24955 1.25441 1.25956 1.26837 1.27414 1.28232 1.28624 1.28890 1.30171 1.30525 1.31401 1.32427 1.32755 1.33266 1.33849 1.34149 1.34592 1.35298 1.35904 1.37280 1.37746 1.39053 1.39464 1.39985 1.40518 1.40989 1.41800 1.42006 1.43029 1.43437 1.44142 1.44781 1.45641 1.45758 1.47206 1.47644 1.48038 1.48686 1.49916 1.50094 1.50746 1.51577 1.52042 1.52863 1.53079 1.53789 1.53870 1.54662 1.55391 1.56244 1.57038 1.57773 1.58113 1.59109 1.59423 1.60706 1.61195 1.61554 1.62940 1.63725 1.65199 1.65416 1.66681 1.67118 1.68079 1.69798 1.71010 1.71203 1.72417 1.74009 1.75598 1.76896 1.78287 1.78712 1.80296 1.80539 1.81809 1.82815 1.84892 1.85103 1.85974 1.87532 1.89404 1.89838 1.90917 1.92972 1.93947 1.94816 1.96486 1.98039 2.00542 2.01509 2.02446 2.04070 2.06274 2.07173 2.08177 2.10106 2.10939 2.12479 2.13355 2.14159 2.14670 2.16147 2.16643 2.17450 2.19569 2.21159 2.22115 2.22819 2.23234 2.25301 2.26123 2.26976 2.28458 2.29398 2.30614 2.35602 2.36486 2.39475 2.40176 2.41856 2.43636 2.44783 2.48364 2.50124 2.50974 2.52857 2.55509 2.55664 2.56714 2.60354 2.63313 2.64656 2.66347 2.72206 2.87917 2.91460 2.94895 2.98202 3.07173 3.07838 3.10962 3.15933 3.21732 3.22818 3.23277 3.23962 3.26290 3.30785 3.31619 3.32674 3.32847 3.33639 3.35285 3.36540 3.38901 3.39712 3.40472 3.42530 3.42936 3.44785 3.46303 3.47940 3.48324 3.49598 3.50368 3.51561 3.51864 3.54091 3.55299 3.55508 3.57960 3.58361 3.61240 3.62295 3.62946 3.64161 3.64585 3.65510 3.67983 3.68750 3.70374 3.71088 3.72519 3.73475 3.75039 3.76050 3.77122 3.77281 3.80308 3.82654 3.84825 3.86300 3.87969 3.92826 3.95478 3.96464 3.99143 3.99805 4.02965 4.03398 4.03779 4.04282 4.06726 4.07738 4.08885 4.12844 4.14903 4.15763 4.16753 4.17683 4.19114 4.20570 4.20846 4.22363 4.22469 4.23592 4.24111 4.25390 4.26068 4.26381 4.27452 4.28130 4.28663 4.29643 4.29956 4.31186 4.31469 4.32987 4.33957 4.34483 4.35616 4.36055 4.36958 4.37827 4.39646 4.39950 4.40302 4.41373 4.41578 4.43335 4.44218 4.45134 4.46542 4.46922 4.49006 4.51109 4.52191 4.54049 4.56912 4.59722 4.60175 4.61327 4.63620 4.63694 4.68473 4.71473 4.75103 4.75877 4.76896 4.77932 4.79611 4.81884 4.83965 4.84973 4.87973 4.88483 4.91457 4.99216 5.19925 5.40102 5.41371 5.44786 5.60381 5.67615 5.71883 5.85270 6.06533 6.19925 6.27737 7.08021 7.08718 7.09122 7.10062 7.12082 7.14441 7.15200 7.17667 7.18419 7.18856 7.20389 7.21448 7.22346 7.24489 7.25111 7.26439 7.27422 7.28733 7.30564 7.31477 7.32523 7.33339 7.33968 7.36551 7.37170 7.38396 7.38513 7.39657 7.42796 7.46924 7.48757 7.50234 7.50376 7.51997 7.55131 7.56757 7.57532 7.63217 7.67988 7.68103 7.69871 7.71508 7.76085 7.77986 7.78470 7.80949 7.82770 7.84232 7.87896 7.89678 10.28701 10.40752 10.46164 10.62841 10.77470 14.38293 14.40487 14.42470 14.42562 14.44700 14.45638 14.46313 14.49120 14.52732 14.54059 14.55876 14.65573 14.73046 14.78969 14.83085 24.08715 24.11579 24.14437 24.14857 24.23861 24.24091 24.24434 24.26082 24.30212 24.38413 36.04595 50.32053 50.35012 50.37846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C H C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O H -0.421622 0.303065 0.131231 0.329437 -0.213333 0.326356 0.234237 -0.585244 0.269068 0.770332 -0.550779 -0.797550 0.059694 -0.490056 0.234626 0.240180 0.204158 -0.549835 0.223540 0.220627 0.220497 -0.545647 0.233626 0.230566 0.201843 -0.519102 0.199246 0.205061 0.211208 -0.619794 0.211098 0.221425 0.211660 -0.642109 0.242291 -0.00000 2.1401 -1.1439 -4.9573 5.5193 -81.9597 -87.8093 -89.7040 4.8460 6.8155 -6.2781 4.5313 -1.3183 -3.2130 4.8460 6.8155 -6.2781 -8.6210 16.7117 -15.6595 2.0342 -1.8038 -13.7856 16.5330 13.0396 -18.9328 2.6842 -2471.1663 -922.4689 -775.4427 42.9714 39.2987 12.6098 -58.8746 23.6758 -21.3700 -592.2586 -552.6857 -260.8362 -1.3087 -13.1660 40.4370 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-674.1080553 RMSD=8.016e-09 Dipole=0.8419758,-0.4500379,-1.9503479 Quadrupole=3.3689278,-0.9801351,-2.3887926,3.602876,5.0671605,-4.6676258 PG=C01 [X(C10H21N1O3)] 0 2.085465 -0.97521 -0.130416 0 1.21453 -1.373779 -0.673114 0 1.782096 0.482947 0.24961 0 2.690229 0.888183 0.724386 0 1.477478 1.349217 -0.966397 0 0.666928 0.89402 -1.558157 0 2.374065 1.400504 -1.599219 0 0.75407 0.620794 1.287001 0 0.970652 1.24189 2.05423 0 -0.585449 0.438059 1.139773 0 -0.859037 -0.286353 0.048023 0 -1.412716 0.861363 1.938502 0 -2.223058 -0.458728 -0.456313 0 -2.824696 0.898873 -0.774283 0 -3.780655 0.759318 -1.292643 0 -3.003716 1.48335 0.132439 0 -2.157047 1.463562 -1.437708 0 -1.998257 -1.256162 -1.729308 0 -1.519131 -2.215937 -1.502172 0 -2.956667 -1.453465 -2.222278 0 -1.355854 -0.701659 -2.424272 0 -3.059318 -1.254773 0.529731 0 -3.249313 -0.689294 1.44517 0 -4.020404 -1.505283 0.064735 0 -2.55222 -2.192286 0.787362 0 3.304924 -1.054216 -1.045511 0 3.57846 -2.100864 -1.222625 0 3.1363 -0.593419 -2.025038 0 4.171657 -0.559875 -0.582534 0 2.315672 -1.824271 1.112699 0 3.156644 -1.427618 1.700544 0 1.434717 -1.849078 1.762689 0 2.561919 -2.855286 0.833165 0 1.111691 2.6443 -0.519398 0 0.991764 3.212564 -1.288485 Gaussian 16 22-Jan-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 99 C1[X(C10H21NO3)] RPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalDispersion=GD3BJ guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; chk=Boc-Valinol.chk Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) EmpiricalD 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 12 1 12 1 12 1 1 14 1 12 16 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 16 1 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 0 1 0 1 1 2 1 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "Boc-Valinol.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 700 A 658 A 658 924 700 56 56 1043.2773048292 35 35 35 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0326073667 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.100866 0.000000 1.537099 2.149647 0.000000 2.137442 3.040915 1.101968 0.000000 2.543909 2.751339 1.523775 2.131212 0.000000 2.746764 2.495212 2.163470 3.050210 1.101987 0.000000 2.807969 3.146242 2.147209 2.400328 1.098618 1.781159 0.000000 2.515733 2.834148 1.466976 2.033899 2.476231 2.859575 3.400382 0.000000 3.306209 3.786767 2.119219 2.202394 3.064731 3.641786 3.916940 1.010598 0.000000 3.277879 3.131971 2.529758 3.332450 3.085746 3.009182 4.145733 1.359919 1.975810 0.000000 3.029267 2.449942 2.758268 3.799249 3.027117 2.510311 4.001480 2.227127 3.115791 1.338485 0.000000 4.459898 4.326525 3.633508 4.278896 4.126701 4.068490 5.210168 2.275366 2.416327 1.225367 2.279852 0.000000 4.351590 3.563893 4.174487 5.229590 4.150038 3.375797 5.088862 3.614942 4.403943 2.456314 1.464453 2.852093 0.000000 5.294944 4.635788 4.737498 5.714938 4.329944 3.578536 5.287653 4.139298 4.745821 2.981642 2.438188 3.058480 1.518603 0.000000 6.226614 5.466790 5.779198 6.779185 5.301168 4.457537 6.195618 5.218954 5.831754 4.028548 3.380335 4.007224 2.146903 1.096371 0.000000 5.658036 5.158071 4.890658 5.755487 4.615900 4.084000 5.650313 4.024670 4.421220 2.820527 2.781838 2.485963 2.174333 1.093529 1.777277 0.000000 5.065129 4.472431 4.396077 5.338707 3.666740 2.883352 4.534428 4.075402 4.693109 3.188257 2.637125 3.509340 2.159327 1.097616 1.775699 1.783985 0.000000 4.394562 3.383989 4.607785 5.709705 4.410302 3.428671 5.117812 4.494039 5.419395 3.619121 2.323200 4.275465 1.518866 2.497849 2.725762 3.461499 2.739917 0.000000 4.051448 2.978165 4.609861 5.684350 4.687968 3.801818 5.314606 4.581918 5.550097 3.859447 2.561664 4.617287 2.162664 3.454904 3.743065 4.308210 3.734944 1.096504 0.000000 5.479755 4.450297 5.684698 6.786279 5.393877 4.368316 6.078655 5.512455 6.401351 4.528126 3.304008 5.005427 2.155532 2.765429 2.537634 3.764544 3.124738 1.095672 1.779445 0.000000 4.144790 3.182008 4.289483 5.367721 3.789362 2.718086 4.360286 4.469251 5.408049 3.820327 2.555689 4.634659 2.164237 2.727941 3.048721 3.745195 2.510657 1.096873 1.780440 1.780061 0.000000 5.194491 4.441483 5.151449 6.139010 5.440743 4.781370 6.411285 4.316612 4.979767 3.059062 2.451758 3.028855 1.518322 2.528575 2.810327 2.767354 3.474803 2.495818 2.724820 2.761081 3.454542 0.000000 5.569926 4.988140 5.302696 6.187578 5.684517 5.183030 6.727402 4.215261 4.680655 2.908670 2.797821 2.453773 2.173016 2.761982 3.142677 2.550287 3.760162 3.458871 3.743126 3.757629 4.307891 1.092654 0.000000 6.131941 5.288312 6.136468 7.155167 6.279977 5.510128 7.218142 5.367470 6.034541 4.090379 3.388261 3.988991 2.144113 2.813118 2.651108 3.157557 3.813591 2.714725 3.035884 2.522826 3.733737 1.096660 1.779331 0.000000 4.881774 4.122056 5.121752 6.080833 5.644146 5.038815 6.547686 4.369738 5.080270 3.303195 2.654444 3.456641 2.158772 3.473938 3.814111 3.760728 4.297944 2.741684 2.511931 3.125279 3.737359 1.096564 1.782592 1.774747 0.000000 1.526670 2.147218 2.521748 2.698759 3.020316 3.319255 2.683047 3.840980 4.508805 4.705035 4.373100 5.901687 5.591095 6.438972 7.318156 6.901141 6.027118 5.350896 4.982935 6.383706 4.873205 6.559359 7.021017 7.422704 6.241856 0.000000 2.165422 2.533531 3.474259 3.676168 4.047572 4.190338 3.721823 4.656482 5.358400 5.418966 4.959675 6.609036 6.077948 7.085184 7.895702 7.616287 6.756288 5.663040 5.106547 6.642764 5.267750 6.917132 7.465129 7.730119 6.452414 1.096204 0.000000 2.199912 2.475855 2.857701 3.154910 2.765185 2.920317 2.176707 4.256634 4.969791 4.993134 4.511606 6.206415 5.585853 6.270949 7.085941 6.831360 5.709260 5.185592 4.957720 6.156527 4.511159 6.734235 7.268259 7.511129 6.544099 1.095555 1.764019 0.000000 2.174652 3.068427 2.736776 2.449396 3.324242 3.917751 2.847468 4.070509 4.521650 5.156769 5.077430 6.289735 6.396760 7.149382 8.092206 7.494794 6.699113 6.314091 5.997778 7.368871 5.827991 7.348947 7.694097 8.271796 7.053503 1.099976 1.770945 1.775924 0.000000 1.522903 2.145830 2.520492 2.765590 3.885387 4.152220 4.213915 2.906428 3.478060 3.679045 3.684766 4.668561 4.992652 6.115521 7.044559 6.340123 6.108980 5.197089 4.657968 6.249570 5.220204 5.436423 5.689268 6.430073 4.892612 2.495892 2.669246 3.468980 2.813751 0.000000 2.168989 3.067402 2.764932 2.556044 4.200355 4.712517 4.415783 3.184238 3.468419 4.218824 4.489878 5.116162 5.876391 6.878500 7.865620 6.991618 6.814900 6.194052 5.722037 7.263730 6.156603 6.327627 6.453420 7.361516 5.831788 2.775290 3.029209 3.817887 2.644934 1.100059 0.000000 2.184254 2.491491 2.801503 3.185433 4.204620 4.375169 4.769128 2.605730 3.139178 3.114497 3.262437 3.935133 4.498484 5.668338 6.583228 5.784676 5.840967 4.932637 4.418045 5.943124 5.160862 4.697844 4.835913 5.723599 4.118825 3.466333 3.683901 4.338080 3.827918 1.095073 1.773844 0.000000 2.165683 2.505833 3.477421 3.747247 4.700243 4.833912 4.905459 3.944289 4.561796 4.565748 4.349575 5.552745 5.504748 6.759676 7.603464 7.091620 6.788074 5.469796 4.745264 6.461859 5.531541 5.852522 6.231893 6.763133 5.157139 2.706535 2.414287 3.689889 3.140760 1.096252 1.773212 1.773994 0.000000 3.768341 4.022333 2.390034 2.668844 1.418044 2.083342 2.075242 2.735973 2.934315 3.240468 3.576935 3.948768 4.555580 4.313540 5.299633 4.325422 3.594730 5.133153 5.613285 6.020217 4.573048 5.805235 5.830157 6.625606 6.206805 4.331984 5.394076 4.104731 4.431040 4.907284 5.068579 5.050021 5.846198 0.000000 4.480486 4.632801 3.231280 3.512717 1.952363 2.356669 2.300190 3.661543 3.880431 4.010226 4.177815 4.660806 4.950351 4.492542 5.366043 4.579636 3.605036 5.394818 5.984888 6.183357 4.703452 6.298752 6.378409 7.015063 6.788326 4.859543 5.909979 4.430243 4.984113 5.734817 5.928937 5.926727 6.617068 0.963743 0.000000 C10H21NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999996 AuxInfo=1/0/N:26,30,14,18,22,5,1,3,10,13,8,34,12,11/E:(1,2)(3,4,5)/CRV:9.3,13.1/rA:35nCHCHCHHNHC3OO1CCHHHCHHHCHHHCHHHCHHHOH/rB:s1;s1;s3;s3;s5;s5;s3;s8;s8;s10;s10;s11;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s1;s26;s26;s26;s1;s30;s30;s30;s5;s34;/rC:2.0855,-.9752,-.1304;1.2145,-1.3738,-.6731;1.7821,.4829,.2496;2.6902,.8882,.7244;1.4775,1.3492,-.9664;.6669,.894,-1.5582;2.3741,1.4005,-1.5992;.7541,.6208,1.287;.9707,1.2419,2.0542;-.5854,.4381,1.1398;-.859,-.2864,.048;-1.4127,.8614,1.9385;-2.2231,-.4587,-.4563;-2.8247,.8989,-.7743;-3.7807,.7593,-1.2926;-3.0037,1.4833,.1324;-2.157,1.4636,-1.4377;-1.9983,-1.2562,-1.7293;-1.5191,-2.2159,-1.5022;-2.9567,-1.4535,-2.2223;-1.3559,-.7017,-2.4243;-3.0593,-1.2548,.5297;-3.2493,-.6893,1.4452;-4.0204,-1.5053,.0647;-2.5522,-2.1923,.7874;3.3049,-1.0542,-1.0455;3.5785,-2.1009,-1.2226;3.1363,-.5934,-2.025;4.1717,-.5599,-.5825;2.3157,-1.8243,1.1127;3.1566,-1.4276,1.7005;1.4347,-1.8491,1.7627;2.5619,-2.8553,.8332;1.1117,2.6443,-.5194;.9918,3.2126,-1.2885; 0.8954189 0.4638666 0.4276191 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 NBasis= 658 RedAO= T EigKep= 2.22D-06 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -673.637999882686 -673.644794812729 -0.006794930042 -673.644780287239 0.000014525490 -673.645300444103 -0.000520156864 -673.645303661319 -0.000003217217 -673.645305554177 -0.000001892858 -673.645305715271 -0.000000161093 -673.645305729746 -0.000000014475 -673.645305730129 -0.000000000384 -673.645305730242 -0.000000000112 -673.645305730 10 6.706683760264e+02 -3.659754614124e+03 1.272196234904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571868448 LenY= 1571377748 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. PT4120.200S 2025-01-22T18:02:31.000 -19.24038 -19.21055 -19.17460 -14.40175 -10.36708 -10.29546 -10.26517 -10.26491 -10.22606 -10.21099 -10.20865 -10.20778 -10.20718 -10.20393 -1.13603 -1.05869 -1.04156 -0.95471 -0.84267 -0.82943 -0.75375 -0.71668 -0.71535 -0.70379 -0.67339 -0.64492 -0.59808 -0.54380 -0.54002 -0.53202 -0.51734 -0.49736 -0.48178 -0.47185 -0.46362 -0.45864 -0.45127 -0.44122 -0.42795 -0.40512 -0.40301 -0.39936 -0.39674 -0.39050 -0.37855 -0.37256 -0.36765 -0.36488 -0.35472 -0.35040 -0.34293 -0.32908 -0.31454 -0.29303 -0.29108 -0.26904 -0.00311 0.00848 0.00941 0.01385 0.02619 0.03181 0.03236 0.03608 0.03979 0.04244 0.04881 0.05232 0.05695 0.05819 0.06409 0.06907 0.07201 0.07977 0.08448 0.08700 0.08819 0.09447 0.09746 0.10060 0.10114 0.10987 0.11355 0.11583 0.12023 0.12359 0.12650 0.12935 0.13346 0.13494 0.14026 0.14148 0.14432 0.14822 0.15128 0.15330 0.15472 0.15785 0.15879 0.16057 0.16554 0.16619 0.16747 0.17182 0.17654 0.17968 0.18050 0.18510 0.18673 0.19060 0.19206 0.19278 0.19781 0.20271 0.20314 0.20810 0.20965 0.21233 0.21791 0.22030 0.22590 0.22732 0.23307 0.23863 0.24081 0.24517 0.25013 0.25552 0.26302 0.26497 0.27204 0.27536 0.27695 0.27894 0.28399 0.28879 0.29089 0.29685 0.30260 0.30936 0.31003 0.31373 0.31416 0.32274 0.32689 0.33223 0.33495 0.33782 0.34085 0.34704 0.35452 0.35868 0.35936 0.36644 0.36947 0.37230 0.38474 0.38699 0.39094 0.39573 0.40153 0.40345 0.41114 0.41487 0.41865 0.42127 0.42680 0.43155 0.44005 0.44525 0.45560 0.45906 0.46144 0.46673 0.47282 0.47562 0.48037 0.48634 0.49079 0.49563 0.49975 0.50630 0.51180 0.51488 0.52350 0.53328 0.54246 0.54998 0.55533 0.55849 0.56386 0.56985 0.57621 0.58257 0.58458 0.58831 0.59531 0.59701 0.60087 0.60924 0.61035 0.61233 0.61542 0.62363 0.62835 0.63155 0.63588 0.64349 0.65048 0.65461 0.65829 0.66561 0.67279 0.68582 0.69007 0.69536 0.69929 0.70421 0.70978 0.71638 0.72172 0.72727 0.73227 0.73939 0.74589 0.75485 0.75969 0.76642 0.77080 0.77699 0.78319 0.78587 0.79746 0.79928 0.80423 0.81387 0.81915 0.82385 0.82988 0.83293 0.83596 0.84076 0.85112 0.85378 0.86218 0.87070 0.87968 0.89096 0.89781 0.90552 0.92706 0.93085 0.93173 0.94400 0.95045 0.96550 0.97860 0.98576 0.98944 0.99821 1.01473 1.02141 1.02398 1.03361 1.04044 1.04424 1.05607 1.05802 1.06029 1.07649 1.08406 1.09184 1.09509 1.10359 1.10682 1.11148 1.11443 1.12212 1.12642 1.13535 1.14256 1.15192 1.16217 1.17208 1.17398 1.18228 1.19122 1.19357 1.20156 1.20637 1.21290 1.21762 1.22366 1.23030 1.23752 1.24020 1.24749 1.25827 1.26538 1.26801 1.26931 1.28383 1.28915 1.29283 1.30647 1.30882 1.31944 1.32471 1.32580 1.32885 1.33561 1.34547 1.35796 1.36011 1.37549 1.37807 1.38479 1.39133 1.39139 1.40365 1.40516 1.41190 1.41742 1.42761 1.43161 1.43946 1.44233 1.45484 1.45978 1.46529 1.47137 1.48281 1.48648 1.49424 1.49905 1.50611 1.51537 1.51619 1.52519 1.52650 1.53473 1.54082 1.54780 1.55538 1.56293 1.56625 1.57551 1.57935 1.59029 1.59796 1.60324 1.61610 1.62409 1.63743 1.64464 1.65379 1.66023 1.66851 1.68271 1.69464 1.69857 1.71013 1.72364 1.74240 1.75359 1.76792 1.77556 1.78842 1.79265 1.81045 1.81445 1.83367 1.83719 1.84697 1.85109 1.88130 1.88922 1.89577 1.91375 1.92413 1.93708 1.94842 1.96429 1.99083 2.00206 2.01083 2.02836 2.04925 2.05581 2.06603 2.08986 2.09568 2.10704 2.11880 2.12610 2.13133 2.14349 2.15208 2.16268 2.18097 2.20090 2.21143 2.21794 2.22363 2.24258 2.25220 2.26227 2.27745 2.28578 2.29655 2.34875 2.36054 2.39004 2.39896 2.41414 2.42975 2.44236 2.48319 2.49747 2.51145 2.52887 2.55347 2.55991 2.57469 2.60200 2.62886 2.64221 2.66101 2.73115 2.86989 2.90278 2.94592 2.97860 3.07477 3.07904 3.10810 3.15514 3.21110 3.22942 3.24388 3.24672 3.27174 3.31343 3.31981 3.33715 3.33934 3.34706 3.36077 3.37973 3.39161 3.40522 3.41428 3.43304 3.43907 3.45324 3.45398 3.46991 3.48472 3.48910 3.49765 3.50860 3.51557 3.52485 3.53115 3.53849 3.56153 3.56374 3.59604 3.60045 3.60989 3.62270 3.63243 3.63966 3.65181 3.65855 3.68928 3.69421 3.70438 3.71923 3.74073 3.74906 3.75694 3.77146 3.79056 3.80775 3.83335 3.85330 3.86099 3.91572 3.95404 3.95924 3.99814 4.00295 4.03447 4.04021 4.04468 4.04809 4.07304 4.08806 4.09736 4.14041 4.15256 4.17074 4.17716 4.18843 4.20579 4.21558 4.22505 4.24147 4.24607 4.24957 4.26182 4.27673 4.28217 4.29180 4.29717 4.30110 4.30772 4.31986 4.32727 4.33339 4.33427 4.35157 4.36034 4.36770 4.38002 4.38247 4.39175 4.39884 4.42081 4.42381 4.42826 4.43514 4.44342 4.45682 4.46701 4.47507 4.48847 4.49211 4.51391 4.51792 4.54903 4.56869 4.57262 4.63148 4.64959 4.65465 4.67615 4.68386 4.75108 4.80285 4.83211 4.84218 4.84552 4.85730 4.87523 4.89892 4.91321 4.92857 4.93349 4.96033 4.96741 5.05866 5.18573 5.34290 5.37685 5.41741 5.53376 5.61936 5.64937 5.79565 6.02880 6.18188 6.23489 7.16677 7.17960 7.18469 7.19028 7.20888 7.22221 7.23357 7.23830 7.27144 7.27469 7.28763 7.29798 7.31051 7.33214 7.34210 7.35361 7.35919 7.36712 7.39182 7.39775 7.40750 7.42408 7.42779 7.45469 7.45571 7.46805 7.47112 7.48236 7.50731 7.55774 7.57411 7.59108 7.59529 7.60970 7.64152 7.66122 7.67004 7.72180 7.77852 7.78109 7.79835 7.81263 7.85676 7.87664 7.88105 7.90842 7.92663 7.93684 7.97597 7.98857 10.38019 10.50273 10.55792 10.73405 10.88420 14.46713 14.48494 14.50991 14.51116 14.53019 14.53599 14.55197 14.57480 14.61484 14.62783 14.64648 14.74923 14.82668 14.88779 14.92559 24.11466 24.14304 24.17277 24.17669 24.26891 24.27112 24.27557 24.29217 24.33428 24.42589 36.07534 50.34884 50.37984 50.40986 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C H C H C H H N H C O O C C H H H C H H H C H H H C H H H C H H H O H -0.579011 0.127826 0.000790 0.156219 0.424480 0.202439 0.130776 -0.802454 0.177875 0.949194 -0.408936 -0.831397 -0.711718 -0.021349 0.150056 0.152496 0.126469 -0.067690 0.141886 0.139463 0.131741 -0.067221 0.147026 0.148523 0.121737 -0.061105 0.123340 0.125502 0.120132 -0.162273 0.121069 0.139143 0.126166 -0.700527 0.229331 -0.00000 2.1450 -1.1231 -4.9061 5.4710 -81.9274 -87.4391 -89.3614 4.8917 6.9135 -6.1510 4.3152 -1.1965 -3.1188 4.8917 6.9135 -6.1510 -8.6900 16.3973 -15.6174 2.0119 -1.5146 -13.4420 16.4998 12.9415 -18.7730 2.7750 -2462.1428 -919.9937 -773.4780 43.7170 41.4670 12.4508 -57.7249 24.3239 -21.4423 -591.4017 -551.0191 -260.9611 -0.4227 -13.0120 40.4479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON213 GRUFOR 2025-01-22T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-673.6453057 RMSD=9.032e-09 Dipole=0.8438984,-0.4418593,-1.9302102 Quadrupole=3.2082758,-0.8895483,-2.3187275,3.6368698,5.1400364,-4.5731178 PG=C01 [X(C10H21N1O3)] 0 2.085465 -0.97521 -0.130416 0 1.21453 -1.373779 -0.673114 0 1.782096 0.482947 0.24961 0 2.690229 0.888183 0.724386 0 1.477478 1.349217 -0.966397 0 0.666928 0.89402 -1.558157 0 2.374065 1.400504 -1.599219 0 0.75407 0.620794 1.287001 0 0.970652 1.24189 2.05423 0 -0.585449 0.438059 1.139773 0 -0.859037 -0.286353 0.048023 0 -1.412716 0.861363 1.938502 0 -2.223058 -0.458728 -0.456313 0 -2.824696 0.898873 -0.774283 0 -3.780655 0.759318 -1.292643 0 -3.003716 1.48335 0.132439 0 -2.157047 1.463562 -1.437708 0 -1.998257 -1.256162 -1.729308 0 -1.519131 -2.215937 -1.502172 0 -2.956667 -1.453465 -2.222278 0 -1.355854 -0.701659 -2.424272 0 -3.059318 -1.254773 0.529731 0 -3.249313 -0.689294 1.44517 0 -4.020404 -1.505283 0.064735 0 -2.55222 -2.192286 0.787362 0 3.304924 -1.054216 -1.045511 0 3.57846 -2.100864 -1.222625 0 3.1363 -0.593419 -2.025038 0 4.171657 -0.559875 -0.582534 0 2.315672 -1.824271 1.112699 0 3.156644 -1.427618 1.700544 0 1.434717 -1.849078 1.762689 0 2.561919 -2.855286 0.833165 0 1.111691 2.6443 -0.519398 0 0.991764 3.212564 -1.288485