Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 110.09230000000001 1 1 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2006,-1.2518;-1.1185,-.6865,-2.3523;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2441,-2.8961,-.6918;-1.4008,-.812,.152; /usr/local/CompChem/Gaussian/g16/g16 Output=DIPEA_acid.log chk=DIPEA_acid.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 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 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 22 22 22 23 23 23 2 12 22 29 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 1.4684 1.4676 1.4639 1.0 1.5306 1.5278 1.1147 1.0993 1.1008 1.1024 1.0991 1.1026 1.1002 1.5281 1.5345 1.099 1.1008 1.1009 1.1015 1.1014 1.1021 1.1014 1.5246 1.1044 1.1021 1.1023 1.1006 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 12 12 22 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 1 1 1 23 23 24 22 22 22 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 12 22 29 22 29 29 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 116.4663 113.1981 103.6539 114.0787 103.6 103.8086 110.4233 112.9746 110.1392 108.7759 107.1885 107.1226 112.6364 110.2057 110.1753 107.2602 108.0619 108.359 113.1023 110.8198 109.2859 108.4298 107.145 107.8651 111.2387 114.3455 106.4554 111.4127 105.5893 107.1998 110.5336 110.0518 112.4112 108.2026 108.1773 107.3171 111.3429 111.6961 110.6133 107.8747 107.6343 107.4962 113.5477 110.1073 110.2227 109.4626 108.5275 104.5773 110.9006 111.2968 110.8094 108.0361 107.9542 107.7023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 22 22 22 29 29 29 2 2 2 22 22 22 29 29 29 2 2 2 12 12 12 29 29 29 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 24 24 24 25 25 25 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 3 4 5 3 4 5 3 4 5 13 14 15 13 14 15 13 14 15 23 24 25 23 24 25 23 24 25 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 28 162.9746 40.9077 -78.8334 -61.8553 176.0778 56.3367 49.9426 -72.1244 168.1345 -165.2561 67.4594 -50.7096 59.9595 -67.3249 174.506 -52.1933 -179.4778 62.3532 110.8 -12.3336 -127.199 -112.9306 123.9359 9.0705 -0.9031 -124.0366 121.0979 58.9827 178.7207 -61.7547 -176.5107 -56.7728 62.7519 -61.001 58.7369 178.2615 -67.7668 54.2339 172.9704 169.2464 -68.7529 49.9836 53.6942 175.6949 -65.5687 52.8424 172.3018 -68.1419 -178.2931 -58.8338 60.7225 -62.242 57.2174 176.7737 -55.3814 65.2909 -175.0161 177.4235 -61.9041 57.7888 62.3633 -176.9643 -57.2714 -179.5759 -59.2727 60.5479 -56.0895 64.2138 -175.9657 57.4861 177.7894 -62.3901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00293 0.00377 0.00416 0.00439 0.00505 0.00802 0.01548 0.03322 0.03770 0.03909 0.04157 0.04581 0.04650 0.04912 0.05217 0.05249 0.05269 0.05306 0.05374 0.05478 0.05696 0.05732 0.05778 0.05809 0.05823 0.05855 0.05985 0.06215 0.08384 0.12246 0.14693 0.15645 0.15901 0.15941 0.16000 0.16000 0.16001 0.16004 0.16013 0.16027 0.16054 0.16067 0.16144 0.16291 0.16424 0.17158 0.17603 0.18776 0.20975 0.21931 0.26648 0.27357 0.28331 0.29670 0.30247 0.30720 0.31145 0.32066 0.32649 0.33353 0.33392 0.33405 0.33446 0.33465 0.33509 0.33543 0.33570 0.33586 0.33593 0.33618 0.33651 0.33663 0.33800 0.33859 0.34006 0.34499 0.34862 0.39840 0.41881 0.46431 -2.99189625e-10 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 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 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 2.87671 2.87285 2.85700 1.94357 2.87858 2.87438 2.07750 2.07480 2.07573 2.08201 2.07405 2.08180 2.07618 2.87443 2.86976 2.07142 2.07961 2.07670 2.07792 2.07641 2.07872 2.07675 2.86108 2.07071 2.06883 2.07689 2.07813 2.07893 2.00513 1.95552 1.82983 1.97195 1.81981 1.86408 1.90845 1.94820 1.83643 1.93280 1.91482 1.92072 1.97555 1.89292 1.93387 1.87425 1.89986 1.88437 1.97657 1.94019 1.88629 1.90419 1.87280 1.88010 1.92035 1.95381 1.82029 1.98060 1.87335 1.90668 1.94308 1.88863 1.96919 1.88106 1.90021 1.87853 1.96047 1.95796 1.88727 1.89762 1.87835 1.87876 1.95857 1.87702 1.88375 1.94944 1.92762 1.86344 1.90146 1.95095 1.93927 1.88730 1.88601 1.89705 2.93030 0.78557 -1.29736 -1.07159 3.06687 0.98394 0.94365 -1.20108 2.99918 -2.95995 1.10383 -0.95554 1.04991 -1.16949 3.05433 -0.96746 3.09632 1.03695 1.95160 -0.19908 -2.20367 -2.03346 2.09904 0.09446 -0.04270 -2.19338 2.08522 1.04955 3.12750 -1.09031 -3.07977 -1.00182 1.06356 -0.95616 1.12179 -3.09602 -1.19448 0.95661 3.01640 2.95793 -1.17416 0.88562 0.83780 2.98889 -1.23451 0.90953 2.97360 -1.23307 3.11390 -1.10521 0.97130 -1.06092 1.00316 3.07967 -1.02601 1.11788 -3.09616 3.07060 -1.06869 1.00046 0.98112 3.12501 -1.08903 -3.13859 -1.05394 1.06869 -1.02917 1.05549 -3.10507 1.04189 3.12654 -1.03401 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00004 0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00004 0.00004 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00006 0.00006 0.00006 0.00004 0.00005 0.00004 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.87672 2.87285 2.85700 1.94357 2.87857 2.87437 2.07750 2.07480 2.07573 2.08201 2.07405 2.08180 2.07618 2.87442 2.86975 2.07142 2.07961 2.07670 2.07793 2.07641 2.07872 2.07675 2.86108 2.07071 2.06883 2.07689 2.07813 2.07893 2.00513 1.95552 1.82984 1.97194 1.81981 1.86408 1.90845 1.94820 1.83642 1.93281 1.91482 1.92072 1.97555 1.89293 1.93388 1.87424 1.89986 1.88436 1.97656 1.94020 1.88629 1.90419 1.87281 1.88009 1.92034 1.95380 1.82029 1.98062 1.87336 1.90668 1.94308 1.88864 1.96920 1.88106 1.90021 1.87851 1.96046 1.95797 1.88727 1.89762 1.87835 1.87875 1.95856 1.87703 1.88375 1.94944 1.92762 1.86343 1.90147 1.95094 1.93927 1.88729 1.88601 1.89705 2.93032 0.78558 -1.29734 -1.07158 3.06686 0.98394 0.94366 -1.20108 2.99919 -2.95993 1.10385 -0.95552 1.04995 -1.16946 3.05436 -0.96743 3.09635 1.03699 1.95161 -0.19907 -2.20365 -2.03346 2.09904 0.09446 -0.04269 -2.19338 2.08523 1.04956 3.12751 -1.09030 -3.07976 -1.00181 1.06356 -0.95614 1.12181 -3.09601 -1.19448 0.95662 3.01639 2.95793 -1.17416 0.88562 0.83780 2.98889 -1.23452 0.90958 2.97366 -1.23302 3.11395 -1.10516 0.97134 -1.06086 1.00322 3.07973 -1.02597 1.11793 -3.09611 3.07065 -1.06863 1.00051 0.98115 3.12505 -1.08899 -3.13860 -1.05395 1.06868 -1.02916 1.05549 -3.10507 1.04189 3.12654 -1.03402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000172 0.000032 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.030771e-10 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 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 22 22 22 23 23 23 2 12 22 29 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 1.5223 1.5202 1.5119 1.0285 1.5233 1.5211 1.0994 1.0979 1.0984 1.1018 1.0975 1.1016 1.0987 1.5211 1.5186 1.0961 1.1005 1.0989 1.0996 1.0988 1.1 1.099 1.514 1.0958 1.0948 1.099 1.0997 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 12 12 22 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 1 1 1 23 23 24 22 22 22 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 12 22 29 22 29 29 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 114.8854 112.0429 104.8418 112.9843 104.2672 106.8041 109.3461 111.6238 105.2197 110.7414 109.711 110.0493 113.1909 108.4566 110.8028 107.3863 108.8537 107.9665 113.2489 111.1648 108.0763 109.1021 107.3038 107.7221 110.0278 111.9451 104.295 113.4803 107.3353 109.2446 111.3306 108.2106 112.8263 107.777 108.8741 107.6316 112.3264 112.183 108.1325 108.7254 107.6217 107.6448 112.2175 107.5456 107.9309 111.6946 110.4444 106.7671 108.9459 111.781 111.1119 108.1344 108.0604 108.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 22 22 22 29 29 29 2 2 2 22 22 22 29 29 29 2 2 2 12 12 12 29 29 29 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 24 24 24 25 25 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 3 4 5 3 4 5 3 4 5 13 14 15 13 14 15 13 14 15 23 24 25 23 24 25 23 24 25 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 167.8937 45.0099 -74.333 -61.3977 175.7184 56.3755 54.0673 -68.8166 171.8405 -169.5929 63.2446 -54.7485 60.1557 -67.0067 175.0001 -55.4313 177.4063 59.4131 111.8186 -11.4065 -126.2609 -116.5086 120.2663 5.412 -2.4463 -125.6714 119.4742 60.1348 179.1926 -62.4699 -176.4578 -57.3999 60.9375 -54.7842 64.2737 -177.3889 -68.4386 54.8098 172.8268 169.4771 -67.2745 50.7425 48.0026 171.251 -70.732 52.1121 170.375 -70.6498 178.4134 -63.3238 55.6515 -60.786 57.4768 176.4521 -58.7862 64.05 -177.3966 175.9326 -61.2312 57.3222 56.2138 179.05 -62.3966 -179.8282 -60.3863 61.2314 -58.9668 60.4751 -177.9072 59.6957 179.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0253867382 PCM SMD-Coulomb. 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2007,-1.2518;-1.1185,-.6865,-2.3524;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2442,-2.8961,-.6918;-1.4008,-.812,.152; 0.000000 1.468352 0.000000 2.463223 1.530639 0.000000 2.498339 1.527849 2.486484 0.000000 2.127340 1.114661 2.143294 2.139999 0.000000 2.750590 2.201452 1.099254 3.468726 2.515637 0.000000 3.416921 2.172245 1.100834 2.700851 2.465389 1.771524 0.000000 2.736553 2.173067 1.102445 2.750500 3.070248 1.781912 1.786539 0.000000 2.868386 2.204583 3.465849 1.099113 2.472492 4.350970 3.676735 3.805063 0.000000 2.734126 2.178868 2.810591 1.102570 3.072363 3.830141 3.153158 2.622271 1.786042 0.000000 3.430116 2.157578 2.631751 1.100204 2.494763 3.656978 2.374627 2.975000 1.769590 1.780556 0.000000 1.467578 2.496120 3.800598 2.881494 2.927394 4.197435 4.636765 4.007778 2.711697 3.044153 3.950569 0.000000 2.472598 3.812643 4.868456 4.237614 4.336287 5.113835 5.833553 4.853254 4.118208 4.119292 5.331058 1.528119 0.000000 2.522910 3.140212 4.599637 3.516294 3.011706 4.904896 5.265052 5.092645 2.988850 4.035276 4.425685 1.534472 2.530195 0.000000 2.067692 2.646691 3.952732 2.408819 3.230072 4.595991 4.659460 4.017537 2.099902 2.362005 3.489441 1.099004 2.108461 2.135360 0.000000 2.685627 3.999664 4.794163 4.359371 4.745610 5.069857 5.798680 4.533996 4.444755 3.984937 5.430438 2.174135 1.100770 3.488567 2.459461 0.000000 3.418295 4.625408 5.802372 4.792791 5.084968 6.132428 6.706151 5.783092 4.455026 4.643378 5.886061 2.168155 1.100945 2.767918 2.418424 1.783511 0.000000 2.831929 4.260936 5.213992 4.980354 4.634535 5.231750 6.225685 5.292653 4.909575 4.983953 6.039988 2.198162 1.101501 2.818929 3.056620 1.783676 1.774070 0.000000 2.781144 2.844647 4.333916 3.080912 2.438715 4.722678 4.794183 4.980016 2.456790 3.843853 3.800065 2.190372 3.494004 1.101355 2.502856 4.338339 3.770638 3.841826 0.000000 2.859778 3.618071 4.928164 4.335397 3.331218 4.992735 5.645314 5.503509 3.947886 4.898537 5.198847 2.195347 2.819446 1.102083 3.071909 3.832179 3.160129 2.661523 1.781202 0.000000 3.461720 4.094670 5.586177 4.179935 4.013470 5.963480 6.224503 5.997629 3.447604 4.586065 5.090216 2.181194 2.770212 1.101374 2.458561 3.776283 2.551346 3.146088 1.777904 1.776923 0.000000 1.463939 2.447991 2.949440 3.813497 2.691409 2.646603 3.940415 3.352324 4.196582 4.131245 4.600681 2.459674 2.960606 3.094553 3.368668 3.233505 3.998405 2.745230 3.459394 2.874974 4.098343 0.000000 2.500152 3.484903 3.434620 4.774821 3.972806 2.933521 4.492322 3.456506 5.338473 4.813071 5.527623 3.513722 3.498087 4.447104 4.306893 3.344534 4.586780 3.166076 4.925725 4.218799 5.350348 1.524571 0.000000 2.115258 2.455275 2.729103 3.962713 2.329309 2.185707 3.538526 3.424012 4.398705 4.492429 4.537794 3.222931 3.977871 3.526959 4.063999 4.310902 4.965609 3.748848 3.595805 3.215048 4.607943 1.104361 2.160070 0.000000 2.115015 3.232847 3.984391 4.472010 3.271552 3.692392 4.926532 4.419390 4.615311 4.835689 5.329894 2.469745 2.695637 2.719975 3.542718 3.252686 3.606515 2.165547 3.302056 2.179323 3.618506 1.102141 2.146366 1.745569 0.000000 3.448023 4.357568 4.220137 5.743896 4.655995 3.495866 5.201800 4.348269 6.279963 5.867933 6.444777 4.389603 4.280799 5.102434 5.279638 4.222043 5.324479 3.707630 5.587065 4.656821 6.005631 2.176807 1.102316 2.484561 2.477830 0.000000 2.782489 3.404808 2.901141 4.630214 4.029768 2.374111 3.911004 2.727935 5.385123 4.576843 5.240129 4.028705 4.193201 5.093676 4.626242 3.856514 5.287734 4.074005 5.420794 5.018989 6.034313 2.180495 1.100621 2.541916 3.075514 1.782622 0.000000 2.784712 4.011376 4.128691 5.083048 4.639917 3.831644 5.224248 3.939322 5.564786 4.930349 5.952721 3.443195 2.984413 4.549198 4.170265 2.614886 4.015592 2.658257 5.212709 4.398132 5.291162 2.174584 1.100894 3.081556 2.507695 1.781917 1.777696 0.000000 1.000000 1.961959 2.493747 2.716123 2.896618 2.850400 3.519330 2.338926 3.268249 2.553283 3.636152 1.960603 2.523290 3.327201 2.271830 2.302019 3.501703 2.999980 3.668760 3.718490 4.131494 1.960087 2.350792 2.735277 2.718719 3.433515 2.402808 2.401454 0.000000 1.6797446 1.3983287 0.9297656 -10.29882 -10.29872 -10.29860 -10.29789 -1.13336 -0.91306 -0.89573 -0.84341 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1.63087 1.63728 1.64669 1.68852 1.69975 1.73201 1.77716 1.80588 1.82301 1.82760 1.83819 1.85255 1.85737 1.86146 1.87121 1.87618 1.88275 1.88862 1.89933 1.90484 1.91525 1.92389 1.93215 1.93724 1.94679 1.96777 1.97789 1.98471 2.00004 2.01403 2.02755 2.04329 2.05670 2.06413 2.08060 2.09292 2.09832 2.11223 2.11321 2.15886 2.18910 2.20521 2.21955 2.27554 2.29671 2.32588 2.33807 2.37068 2.38822 2.39423 2.44345 2.45746 2.46358 2.47263 2.49124 2.50734 2.51577 2.56196 2.57102 2.59178 2.60659 2.64189 2.65499 2.66918 2.68098 2.69442 2.73888 2.75513 2.76622 2.80318 2.82753 2.85422 2.91306 2.93210 2.95890 2.99029 2.99647 3.00526 3.01242 3.02689 3.05136 3.06412 3.06946 3.08579 3.12947 3.14808 3.15991 3.20200 3.24328 3.29335 3.50270 -1.9413 -4.3191 0.0463 4.7356 -52.5839 -45.8786 -48.2573 2.7898 0.3340 -0.0164 -3.6773 3.0280 0.6493 2.7898 0.3340 -0.0164 42.9632 114.3575 6.8131 11.3216 44.7583 2.2278 17.1965 47.4176 1.9805 0.2233 -359.4771 -803.3294 -862.9304 -137.2137 11.6059 -125.5736 -18.9515 16.1693 -23.8915 -206.5153 -211.1031 -296.2878 -7.4140 3.3079 -45.3410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4831,-.9005,-.0008;.1788,-.3028,1.2329;-.4299,-.9245,2.4833;.043,1.2119,1.2637;1.2387,-.5847,1.157;-.2991,-2.0135,2.5323;.0675,-.4943,3.3631;-1.5045,-.6916,2.5527;.6241,1.7149,.4802;-1.0121,1.5183,1.183;.4218,1.5685,2.2314;-.1845,-.1738,-1.3023;-1.0898,-.6935,-2.4086;1.2918,-.2243,-1.6547;-.4735,.865,-1.1048;-2.1475,-.6672,-2.1059;-.9747,-.0379,-3.283;-.8352,-1.7159,-2.7232;1.923,.2206,-.8731;1.6381,-1.2506,-1.8467;1.4437,.3562,-2.5755;-.2648,-2.3935,-.0947;-1.5463,-3.1734,.1096;.4961,-2.6634,.6461;.162,-2.6105,-1.0793;-1.3263,-4.2475,.0338;-1.9863,-2.9832,1.0994;-2.2902,-2.9224,-.661;-1.4909,-.7559,.1448; 0.000000 1.522288 0.000000 2.484771 1.523277 0.000000 2.517444 1.521054 2.505015 0.000000 2.098727 1.099368 2.158382 2.160734 0.000000 2.772936 2.200693 1.097935 3.482712 2.509440 0.000000 3.432729 2.141578 1.098431 2.705308 2.499263 1.769959 0.000000 2.758107 2.174008 1.101751 2.771151 3.079668 1.789168 1.779607 0.000000 2.880491 2.199122 3.477043 1.097542 2.474716 4.354805 3.674374 3.823247 0.000000 2.744399 2.176515 2.827918 1.101642 3.080496 3.847448 3.157315 2.646155 1.791529 0.000000 3.449212 2.134881 2.646501 1.098666 2.541255 3.666199 2.379321 2.986941 1.768893 1.776945 0.000000 1.520244 2.564409 3.867122 2.925100 2.870996 4.254611 4.683147 4.107494 2.719982 3.118500 3.986240 0.000000 2.491731 3.875985 4.941655 4.289507 4.260010 5.174975 5.889969 4.978632 4.133197 4.218814 5.378799 1.521081 0.000000 2.518511 3.095755 4.536282 3.484153 2.835264 4.823179 5.172029 5.073462 2.960458 4.049373 4.367252 1.518612 2.541766 0.000000 2.082211 2.693357 4.009799 2.448837 3.185722 4.641583 4.701254 4.106456 2.106922 2.439478 3.525109 1.096148 2.123400 2.145937 0.000000 2.693707 4.085602 4.906813 4.436569 4.703132 5.171241 5.903007 4.702782 4.477024 4.108835 5.514644 2.177734 1.100484 3.496911 2.480347 0.000000 3.429115 4.668493 5.859476 4.823929 4.991207 6.178786 6.742773 5.896062 4.448609 4.729560 5.910942 2.136852 1.098942 2.796975 2.410621 1.776854 0.000000 2.863642 4.321587 5.281863 5.023790 4.542748 5.291107 6.272939 5.415910 4.915464 5.074465 6.075788 2.195562 1.099590 2.809026 3.067757 1.789710 1.774486 0.000000 2.794066 2.784159 4.255889 3.013767 2.288694 4.639505 4.679578 4.931085 2.398232 3.811333 3.702438 2.186618 3.502937 1.098791 2.492363 4.344749 3.777738 3.844561 0.000000 2.833597 3.537221 4.809528 4.275788 3.102428 4.848677 5.493624 5.435326 3.903420 4.885622 5.104614 2.185781 2.840352 1.100009 3.079705 3.839039 3.218770 2.664955 1.787013 0.000000 3.452590 4.066707 5.544487 4.175298 3.854691 5.894172 6.154895 6.007268 3.443079 4.637600 5.061565 2.133704 2.747411 1.098968 2.469228 3.763555 2.550393 3.083631 1.773750 1.774995 0.000000 1.511857 2.516062 2.971789 3.865072 2.664398 2.654577 3.959043 3.382657 4.242612 4.182536 4.645405 2.528201 2.987432 3.092249 3.417807 3.251052 4.027176 2.773652 3.496532 2.827811 4.078426 0.000000 2.511771 3.532434 3.455161 4.805030 3.943894 2.961437 4.512989 3.482780 5.361298 4.842524 5.555258 3.584109 3.563715 4.457020 4.351366 3.398693 4.654957 3.264173 4.951861 4.202945 5.348615 1.514018 0.000000 2.117846 2.453035 2.693805 3.950216 2.265638 2.147636 3.502957 3.394967 4.383292 4.477692 4.519674 3.233815 3.965732 3.446141 4.056466 4.306614 4.949207 3.744614 3.558221 3.084450 4.515946 1.095773 2.172444 0.000000 2.122120 3.266794 3.985570 4.484840 3.203725 3.689477 4.921549 4.432895 4.621064 4.852144 5.337756 2.471250 2.647416 2.702089 3.533124 3.188076 3.573051 2.120594 3.340424 2.148716 3.561193 1.094778 2.156089 1.758238 0.000000 3.451835 4.389085 4.224468 5.761300 4.610501 3.505495 5.207105 4.361372 6.289188 5.887676 6.458442 4.436684 4.318843 5.088392 5.306727 4.251044 5.370860 3.775050 5.598591 4.615761 5.972845 2.140246 1.099045 2.491131 2.476670 0.000000 2.794269 3.448185 2.928455 4.663014 4.019503 2.416666 3.941752 2.756065 5.410159 4.606531 5.272426 4.111868 4.284003 5.093385 4.685683 3.957733 5.376240 4.188439 5.425625 4.981699 6.034947 2.176509 1.099699 2.543672 3.082308 1.780336 0.000000 2.790984 4.067546 4.163985 5.122505 4.606783 3.871392 5.258113 3.990199 5.594595 4.975331 5.990712 3.521323 3.076164 4.593183 4.223896 2.682122 4.114084 2.797295 5.260582 4.430764 5.324977 2.168500 1.100124 3.088545 2.507029 1.779846 1.787479 0.000000 1.028492 2.043832 2.573482 2.734371 2.916252 2.949967 3.585315 2.408796 3.269614 2.545429 3.662646 2.034600 2.585493 3.356223 2.285553 2.346152 3.540042 3.094660 3.693805 3.741825 4.153079 2.059750 2.418437 2.799696 2.769455 3.497309 2.473414 2.445790 0.000000 1.6572977 1.3830554 0.9158777 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= 235 235 235 235 235 MxSgAt= 29 MxSgA2= 29. 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. 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= 235 235 235 235 235 MxSgAt= 29 MxSgA2= 29. 1 -7.63759490e-01 -1.69927298e+00 1.82005777e-02 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 7 6 6 6 1 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 6 6 1 1 1 1 1 1 0.002289963 -0.003797218 -0.000372209 0.025358910 0.017907885 0.037146434 -0.003057580 -0.004491381 -0.002655587 -0.002070876 0.001490216 -0.004742381 -0.009362230 -0.002549284 -0.008713061 0.000374307 0.000412817 0.000661556 0.000080723 0.000542261 -0.003367944 -0.000091902 0.000411412 0.000909787 0.000122008 -0.000477302 0.000540584 0.000240540 0.000508202 0.000747745 -0.000351272 -0.002438868 -0.000911532 0.011129758 0.021827448 -0.039257230 -0.001702769 -0.004904636 0.003241126 -0.000142647 -0.004957429 0.009287096 -0.000409087 -0.002892103 0.003167393 -0.000755190 0.000383815 -0.001000949 0.000986782 0.000624882 0.003286355 0.000134566 0.000727908 -0.000013995 -0.000137013 0.000047684 -0.000818580 -0.000498811 0.000805176 -0.000213039 -0.004053631 -0.000435325 0.002276024 0.012303063 -0.043351171 -0.003022625 -0.002676402 0.004790143 0.000202944 -0.002758380 0.005865194 -0.002071038 -0.001446044 0.005240416 0.002523042 0.002325270 0.003462409 -0.000231115 0.000285206 -0.000714989 0.000183235 0.000306455 -0.000674984 -0.000320123 -0.026423718 0.006636822 0.003538090 0.043351171 0.009524711 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -371.161230845571 -371.161231032027 -0.000000186455 -371.161231042498 -0.000000010472 -371.161231042665 -0.000000000166 -371.161231042693 -0.000000000028 -371.161231043 5 3.662926887470e+02 -1.908792340913e+03 6.379417199115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7527085699 LenY= 7527030033 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 /usr/local/CompChem/Gaussian/g16/l716.exe) PT3301.900S Wed Dec 3 17:17:36 2025 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H H -0.144876 -0.123280 -0.056238 -0.042517 0.105085 0.072130 0.076567 0.065046 0.070978 0.063288 0.072111 -0.138154 -0.042234 -0.024722 0.096749 0.068649 0.075564 0.063158 0.064964 0.059108 0.074888 -0.014367 -0.076484 0.100590 0.102717 0.079921 0.061892 0.062015 0.227451 1.00000 -10.29798 -10.29768 -10.29741 -10.29717 -1.10049 -0.90828 -0.89118 -0.84221 -0.79272 -0.78719 -0.74009 -0.70892 -0.69109 -0.62197 -0.59249 -0.58521 -0.56130 -0.53260 -0.51857 -0.50414 -0.50098 -0.48738 -0.47594 -0.47214 -0.46472 -0.46223 -0.45840 -0.44086 -0.43937 -0.42980 -0.42946 -0.42016 0.12195 0.14414 0.15086 0.15665 0.16507 0.17398 0.17913 0.18726 0.19972 0.20031 0.21270 0.22407 0.22966 0.23091 0.23459 0.24334 0.24861 0.25317 0.25725 0.26282 0.27175 0.28349 0.29684 0.30737 0.31297 0.31937 0.34147 0.34832 0.45716 0.47053 0.48041 0.48919 0.49825 0.50830 0.54699 0.56020 0.57513 0.58916 0.61317 0.62893 0.63214 0.64989 0.67057 0.68755 0.69929 0.70922 0.71153 0.72149 0.73395 0.73819 0.73989 0.74356 0.74687 0.75219 0.75884 0.76150 0.76968 0.77536 0.78100 0.78539 0.79055 0.79649 0.80268 0.80499 0.80950 0.81919 0.82935 0.84121 0.84600 0.84787 0.85227 0.87236 0.89575 0.93728 0.96120 1.01458 1.05468 1.12229 1.14207 1.15619 1.16816 1.20170 1.22321 1.24991 1.27966 1.32843 1.36642 1.38038 1.38864 1.40716 1.42380 1.45429 1.49059 1.51241 1.58331 1.59935 1.62142 1.62626 1.63011 1.63813 1.64756 1.69137 1.70535 1.72428 1.77132 1.79818 1.82343 1.82906 1.83770 1.84752 1.85797 1.86095 1.86694 1.86796 1.87570 1.88330 1.89610 1.90809 1.91425 1.92667 1.93001 1.93662 1.95173 1.96365 1.97326 1.97861 1.99129 2.00989 2.02627 2.03587 2.05252 2.06490 2.06868 2.08896 2.10121 2.10644 2.11576 2.15205 2.18120 2.20121 2.22558 2.25085 2.29475 2.32029 2.35415 2.36761 2.38049 2.38561 2.43666 2.45363 2.47042 2.47419 2.50048 2.50390 2.51240 2.55237 2.56748 2.59251 2.60418 2.63958 2.66040 2.66411 2.67719 2.68389 2.72800 2.75907 2.76997 2.80174 2.83664 2.84070 2.92494 2.93042 2.96986 2.98930 3.00127 3.00566 3.00950 3.03228 3.04446 3.06151 3.06988 3.09041 3.11576 3.14545 3.15488 3.17106 3.21942 3.27946 3.45754 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H H -0.233633 -0.101526 -0.044981 -0.038063 0.097617 0.071850 0.073488 0.064951 0.071985 0.065198 0.071107 -0.119102 -0.032159 -0.023902 0.092093 0.068589 0.073463 0.062320 0.069100 0.061465 0.072108 0.012933 -0.072403 0.096717 0.098525 0.075998 0.063229 0.063883 0.239152 1.00000 -7.93395077e-01 -1.64986210e+00 -1.27443195e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0166 -4.1935 -0.0324 4.6533 -52.1660 -46.0279 -48.1953 2.7102 0.3363 0.0996 -3.3696 2.7685 0.6011 2.7102 0.3363 0.0996 42.6632 115.5505 6.4106 11.7433 44.6885 2.2074 16.9412 46.9918 1.9626 0.1569 -358.1703 -818.8355 -877.4311 -139.8360 7.7695 -129.9239 -18.8638 12.0840 -23.2452 -208.4778 -212.6573 -298.8722 -6.8539 2.1705 -46.1351 0 -371.161231 9.489E-9 1.502E-5 -2.5052213,2.0583179,0.4469033,2.0149897,0.2500576,0.0740628 C01 [X(C8H20N1)] -0.2461644 -0.0437831 0.0643433 0.000000538 -0.000000157 -0.000001092 0.000017376 -0.000006082 0.000002769 0.000022785 -0.000007373 -0.000002530 0.000031560 -0.000009006 0.000001522 0.000012796 -0.000018141 -0.000013171 0.000012192 -0.000007240 -0.000003076 0.000032907 -0.000013109 -0.000001649 0.000024417 0.000003671 0.000012363 0.000028315 -0.000010355 -0.000000707 0.000033059 0.000003862 0.000014050 0.000041648 -0.000012799 0.000001112 -0.000003981 0.000002867 -0.000003121 -0.000019357 0.000015572 0.000010703 -0.000010275 -0.000010440 -0.000009618 0.000006779 0.000005078 0.000007221 -0.000016283 0.000023264 0.000016852 -0.000020488 0.000014994 0.000007601 -0.000032120 0.000012815 0.000001129 0.000002699 -0.000018404 -0.000016432 -0.000019090 -0.000012655 -0.000018814 -0.000010522 -0.000008893 -0.000011930 -0.000015295 0.000001048 -0.000004570 -0.000019211 0.000011357 0.000003199 -0.000010268 -0.000009903 -0.000012650 -0.000024626 -0.000001138 -0.000009276 -0.000031807 0.000009009 -0.000000640 -0.000009541 0.000011854 0.000008528 -0.000024968 0.000020003 0.000011464 0.000000758 0.000010301 0.000010763 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4831,-.9005,-.0008;.1788,-.3028,1.2329;-.4299,-.9245,2.4833;.043,1.2119,1.2637;1.2387,-.5847,1.157;-.2991,-2.0135,2.5323;.0675,-.4943,3.3631;-1.5045,-.6916,2.5527;.6241,1.7149,.4802;-1.0121,1.5183,1.183;.4218,1.5685,2.2314;-.1845,-.1738,-1.3023;-1.0898,-.6935,-2.4086;1.2918,-.2243,-1.6547;-.4735,.865,-1.1048;-2.1475,-.6672,-2.1059;-.9747,-.0379,-3.283;-.8352,-1.7159,-2.7232;1.923,.2206,-.8731;1.6381,-1.2506,-1.8467;1.4437,.3562,-2.5754;-.2648,-2.3935,-.0947;-1.5463,-3.1734,.1096;.4961,-2.6634,.6461;.162,-2.6105,-1.0793;-1.3263,-4.2475,.0338;-1.9863,-2.9832,1.0994;-2.2902,-2.9224,-.661;-1.4909,-.7559,.1448; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4831,-.9005,-.0008;.1788,-.3028,1.2329;-.4299,-.9245,2.4833;.043,1.2119,1.2637;1.2387,-.5847,1.157;-.2991,-2.0135,2.5323;.0675,-.4943,3.3631;-1.5045,-.6916,2.5527;.6241,1.7149,.4802;-1.0121,1.5183,1.183;.4218,1.5685,2.2314;-.1845,-.1738,-1.3023;-1.0898,-.6935,-2.4086;1.2918,-.2243,-1.6547;-.4735,.865,-1.1048;-2.1475,-.6672,-2.1059;-.9747,-.0379,-3.283;-.8352,-1.7159,-2.7232;1.923,.2206,-.8731;1.6381,-1.2506,-1.8467;1.4437,.3562,-2.5755;-.2648,-2.3935,-.0947;-1.5463,-3.1734,.1096;.4961,-2.6634,.6461;.162,-2.6105,-1.0793;-1.3263,-4.2475,.0338;-1.9863,-2.9832,1.0994;-2.2902,-2.9224,-.661;-1.4909,-.7559,.1448; 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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA_acid.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 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 22 22 22 23 23 23 2 12 22 29 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 1.5223 1.5202 1.5119 1.0285 1.5233 1.5211 1.0994 1.0979 1.0984 1.1018 1.0975 1.1016 1.0987 1.5211 1.5186 1.0961 1.1005 1.0989 1.0996 1.0988 1.1 1.099 1.514 1.0958 1.0948 1.099 1.0997 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 12 12 22 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 1 1 1 23 23 24 22 22 22 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 12 22 29 22 29 29 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 114.8854 112.0429 104.8418 112.9843 104.2672 106.8041 109.3461 111.6238 105.2197 110.7414 109.711 110.0493 113.1909 108.4566 110.8028 107.3863 108.8537 107.9665 113.2489 111.1648 108.0763 109.1021 107.3038 107.7221 110.0278 111.9451 104.295 113.4803 107.3353 109.2446 111.3306 108.2106 112.8263 107.777 108.8741 107.6316 112.3264 112.183 108.1325 108.7254 107.6217 107.6448 112.2175 107.5456 107.9309 111.6946 110.4444 106.7671 108.9459 111.781 111.1119 108.1344 108.0604 108.6928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 22 22 22 29 29 29 2 2 2 22 22 22 29 29 29 2 2 2 12 12 12 29 29 29 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 24 24 24 25 25 25 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 3 4 5 3 4 5 3 4 5 13 14 15 13 14 15 13 14 15 23 24 25 23 24 25 23 24 25 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 28 167.8937 45.0099 -74.333 -61.3977 175.7184 56.3755 54.0673 -68.8166 171.8405 -169.5929 63.2446 -54.7485 60.1557 -67.0067 175.0001 -55.4313 177.4063 59.4131 111.8186 -11.4065 -126.2609 -116.5086 120.2663 5.412 -2.4463 -125.6714 119.4742 60.1348 179.1926 -62.4699 -176.4578 -57.3999 60.9375 -54.7842 64.2737 -177.3889 -68.4386 54.8098 172.8268 169.4771 -67.2745 50.7425 48.0026 171.251 -70.732 52.1121 170.375 -70.6498 178.4134 -63.3238 55.6515 -60.786 57.4768 176.4521 -58.7862 64.05 -177.3966 175.9326 -61.2312 57.3222 56.2138 179.05 -62.3966 -179.8282 -60.3863 61.2314 -58.9668 60.4751 -177.9072 59.6957 179.1376 -59.2446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00244 0.00270 0.00326 0.00342 0.00507 0.00800 0.01594 0.03529 0.03862 0.04005 0.04146 0.04235 0.04251 0.04266 0.04307 0.04389 0.04415 0.04449 0.04473 0.04495 0.04527 0.04609 0.04641 0.04887 0.05024 0.05269 0.05447 0.05760 0.07470 0.12159 0.12186 0.12324 0.12391 0.12484 0.12566 0.13537 0.13640 0.13876 0.14029 0.14607 0.14878 0.14949 0.15255 0.15545 0.16368 0.18293 0.18460 0.19277 0.20952 0.22987 0.23870 0.25847 0.29378 0.30324 0.31179 0.32371 0.32512 0.34187 0.34309 0.34399 0.34522 0.34600 0.34704 0.34716 0.34830 0.34857 0.34908 0.34963 0.34986 0.35034 0.35044 0.35105 0.35164 0.35206 0.35499 0.35713 0.36474 0.38509 0.41250 0.42650 Angle between quadratic step and forces= 73.79 degrees. 1 2 0.00004489 0.00000000 0.00000000 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 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 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 2.87671 2.87285 2.85700 1.94357 2.87858 2.87438 2.07750 2.07480 2.07573 2.08201 2.07405 2.08180 2.07618 2.87443 2.86976 2.07142 2.07961 2.07670 2.07792 2.07641 2.07872 2.07675 2.86108 2.07071 2.06883 2.07689 2.07813 2.07893 2.00513 1.95552 1.82983 1.97195 1.81981 1.86408 1.90845 1.94820 1.83643 1.93280 1.91482 1.92072 1.97555 1.89292 1.93387 1.87425 1.89986 1.88437 1.97657 1.94019 1.88629 1.90419 1.87280 1.88010 1.92035 1.95381 1.82029 1.98060 1.87335 1.90668 1.94308 1.88863 1.96919 1.88106 1.90021 1.87853 1.96047 1.95796 1.88727 1.89762 1.87835 1.87876 1.95857 1.87702 1.88375 1.94944 1.92762 1.86344 1.90146 1.95095 1.93927 1.88730 1.88601 1.89705 2.93030 0.78557 -1.29736 -1.07159 3.06687 0.98394 0.94365 -1.20108 2.99918 -2.95995 1.10383 -0.95554 1.04991 -1.16949 3.05433 -0.96746 3.09632 1.03695 1.95160 -0.19908 -2.20367 -2.03346 2.09904 0.09446 -0.04270 -2.19338 2.08522 1.04955 3.12750 -1.09031 -3.07977 -1.00182 1.06356 -0.95616 1.12179 -3.09602 -1.19448 0.95661 3.01640 2.95793 -1.17416 0.88562 0.83780 2.98889 -1.23451 0.90953 2.97360 -1.23307 3.11390 -1.10521 0.97130 -1.06092 1.00316 3.07967 -1.02601 1.11788 -3.09616 3.07060 -1.06869 1.00046 0.98112 3.12501 -1.08903 -3.13859 -1.05394 1.06869 -1.02917 1.05549 -3.10507 1.04189 3.12654 -1.03401 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00005 0.00006 0.00006 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 2.87673 2.87285 2.85699 1.94357 2.87857 2.87437 2.07750 2.07480 2.07574 2.08201 2.07405 2.08180 2.07618 2.87442 2.86975 2.07142 2.07961 2.07670 2.07793 2.07641 2.07872 2.07675 2.86108 2.07071 2.06883 2.07689 2.07813 2.07893 2.00513 1.95552 1.82984 1.97194 1.81981 1.86409 1.90845 1.94820 1.83642 1.93282 1.91482 1.92072 1.97556 1.89292 1.93389 1.87424 1.89986 1.88436 1.97656 1.94020 1.88629 1.90419 1.87281 1.88009 1.92034 1.95380 1.82029 1.98062 1.87336 1.90667 1.94308 1.88864 1.96920 1.88107 1.90021 1.87851 1.96046 1.95797 1.88727 1.89762 1.87835 1.87875 1.95857 1.87703 1.88375 1.94944 1.92762 1.86343 1.90148 1.95094 1.93927 1.88729 1.88601 1.89705 2.93031 0.78556 -1.29736 -1.07159 3.06685 0.98393 0.94365 -1.20109 2.99918 -2.95991 1.10386 -0.95550 1.04997 -1.16945 3.05438 -0.96741 3.09636 1.03700 1.95161 -0.19908 -2.20366 -2.03346 2.09904 0.09446 -0.04269 -2.19338 2.08523 1.04956 3.12751 -1.09031 -3.07975 -1.00180 1.06356 -0.95614 1.12181 -3.09601 -1.19448 0.95661 3.01638 2.95792 -1.17417 0.88561 0.83778 2.98888 -1.23453 0.90961 2.97369 -1.23299 3.11397 -1.10513 0.97138 -1.06083 1.00325 3.07975 -1.02595 1.11795 -3.09609 3.07067 -1.06862 1.00053 0.98117 3.12507 -1.08897 -3.13861 -1.05396 1.06867 -1.02917 1.05548 -3.10508 1.04188 3.12653 -1.03403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000258 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.897858e-10 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 1 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 22 22 22 23 23 23 2 12 22 29 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 1.5223 1.5202 1.5119 1.0285 1.5233 1.5211 1.0994 1.0979 1.0984 1.1018 1.0975 1.1016 1.0987 1.5211 1.5186 1.0961 1.1005 1.0989 1.0996 1.0988 1.1 1.099 1.514 1.0958 1.0948 1.099 1.0997 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 12 12 22 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 1 1 1 23 23 24 22 22 22 26 26 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 12 22 29 22 29 29 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 114.8854 112.0429 104.8418 112.9843 104.2672 106.8041 109.3461 111.6238 105.2197 110.7414 109.711 110.0493 113.1909 108.4566 110.8028 107.3863 108.8537 107.9665 113.2489 111.1648 108.0763 109.1021 107.3038 107.7221 110.0278 111.9451 104.295 113.4803 107.3353 109.2446 111.3306 108.2106 112.8263 107.777 108.8741 107.6316 112.3264 112.183 108.1325 108.7254 107.6217 107.6448 112.2175 107.5456 107.9309 111.6946 110.4444 106.7671 108.9459 111.781 111.1119 108.1344 108.0604 108.6928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 22 22 22 29 29 29 2 2 2 22 22 22 29 29 29 2 2 2 12 12 12 29 29 29 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 24 24 24 25 25 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 3 4 5 3 4 5 3 4 5 13 14 15 13 14 15 13 14 15 23 24 25 23 24 25 23 24 25 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 167.8937 45.0099 -74.333 -61.3977 175.7184 56.3755 54.0673 -68.8166 171.8405 -169.5929 63.2446 -54.7485 60.1557 -67.0067 175.0001 -55.4313 177.4063 59.4131 111.8186 -11.4065 -126.2609 -116.5086 120.2663 5.412 -2.4463 -125.6714 119.4742 60.1348 179.1926 -62.4699 -176.4578 -57.3999 60.9375 -54.7842 64.2737 -177.3889 -68.4386 54.8098 172.8268 169.4771 -67.2745 50.7425 48.0026 171.251 -70.732 52.1121 170.375 -70.6498 178.4134 -63.3238 55.6515 -60.786 57.4768 176.4521 -58.7862 64.05 -177.3966 175.9326 -61.2312 57.3222 56.2138 179.05 -62.3966 -179.8282 -60.3863 61.2314 -58.9668 60.4751 -177.9072 59.6957 179.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0252180486 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.522288 0.000000 2.484771 1.523277 0.000000 2.517444 1.521054 2.505015 0.000000 2.098727 1.099368 2.158382 2.160734 0.000000 2.772936 2.200693 1.097935 3.482712 2.509440 0.000000 3.432729 2.141578 1.098431 2.705308 2.499263 1.769959 0.000000 2.758107 2.174008 1.101751 2.771151 3.079668 1.789168 1.779607 0.000000 2.880491 2.199122 3.477043 1.097542 2.474716 4.354805 3.674374 3.823247 0.000000 2.744399 2.176515 2.827918 1.101642 3.080496 3.847448 3.157315 2.646155 1.791529 0.000000 3.449212 2.134881 2.646501 1.098666 2.541255 3.666199 2.379321 2.986941 1.768893 1.776945 0.000000 1.520244 2.564409 3.867122 2.925100 2.870996 4.254611 4.683147 4.107494 2.719982 3.118500 3.986240 0.000000 2.491731 3.875985 4.941655 4.289507 4.260010 5.174975 5.889969 4.978632 4.133197 4.218814 5.378799 1.521081 0.000000 2.518511 3.095755 4.536282 3.484153 2.835264 4.823179 5.172029 5.073462 2.960458 4.049373 4.367252 1.518612 2.541766 0.000000 2.082211 2.693357 4.009799 2.448837 3.185722 4.641583 4.701254 4.106456 2.106922 2.439478 3.525109 1.096148 2.123400 2.145937 0.000000 2.693707 4.085602 4.906813 4.436569 4.703132 5.171241 5.903007 4.702782 4.477024 4.108835 5.514644 2.177734 1.100484 3.496911 2.480347 0.000000 3.429115 4.668493 5.859476 4.823929 4.991207 6.178786 6.742773 5.896062 4.448609 4.729560 5.910942 2.136852 1.098942 2.796975 2.410621 1.776854 0.000000 2.863642 4.321587 5.281863 5.023790 4.542748 5.291107 6.272939 5.415910 4.915464 5.074465 6.075788 2.195562 1.099590 2.809026 3.067757 1.789710 1.774486 0.000000 2.794066 2.784159 4.255889 3.013767 2.288694 4.639505 4.679578 4.931085 2.398232 3.811333 3.702438 2.186618 3.502937 1.098791 2.492363 4.344749 3.777738 3.844561 0.000000 2.833597 3.537221 4.809528 4.275788 3.102428 4.848677 5.493624 5.435326 3.903420 4.885622 5.104614 2.185781 2.840352 1.100009 3.079705 3.839039 3.218770 2.664955 1.787013 0.000000 3.452590 4.066707 5.544487 4.175298 3.854691 5.894172 6.154895 6.007268 3.443079 4.637600 5.061565 2.133704 2.747411 1.098968 2.469228 3.763555 2.550393 3.083631 1.773750 1.774995 0.000000 1.511857 2.516062 2.971789 3.865072 2.664398 2.654577 3.959043 3.382657 4.242612 4.182536 4.645405 2.528201 2.987432 3.092249 3.417807 3.251052 4.027176 2.773652 3.496532 2.827811 4.078426 0.000000 2.511771 3.532434 3.455161 4.805030 3.943894 2.961437 4.512989 3.482780 5.361298 4.842524 5.555258 3.584109 3.563715 4.457020 4.351366 3.398693 4.654957 3.264173 4.951861 4.202945 5.348615 1.514018 0.000000 2.117846 2.453035 2.693805 3.950216 2.265638 2.147636 3.502957 3.394967 4.383292 4.477692 4.519674 3.233815 3.965732 3.446141 4.056466 4.306614 4.949207 3.744614 3.558221 3.084450 4.515946 1.095773 2.172444 0.000000 2.122120 3.266794 3.985570 4.484840 3.203725 3.689477 4.921549 4.432895 4.621064 4.852144 5.337756 2.471250 2.647416 2.702089 3.533124 3.188076 3.573051 2.120594 3.340424 2.148716 3.561193 1.094778 2.156089 1.758238 0.000000 3.451835 4.389085 4.224468 5.761300 4.610501 3.505495 5.207105 4.361372 6.289188 5.887676 6.458442 4.436684 4.318843 5.088392 5.306727 4.251044 5.370860 3.775050 5.598591 4.615761 5.972845 2.140246 1.099045 2.491131 2.476670 0.000000 2.794269 3.448185 2.928455 4.663014 4.019503 2.416666 3.941752 2.756065 5.410159 4.606531 5.272426 4.111868 4.284003 5.093385 4.685683 3.957733 5.376240 4.188439 5.425625 4.981699 6.034947 2.176509 1.099699 2.543672 3.082308 1.780336 0.000000 2.790984 4.067546 4.163985 5.122505 4.606783 3.871392 5.258113 3.990199 5.594595 4.975331 5.990712 3.521323 3.076164 4.593183 4.223896 2.682122 4.114084 2.797295 5.260582 4.430764 5.324977 2.168500 1.100124 3.088545 2.507029 1.779846 1.787479 0.000000 1.028492 2.043832 2.573482 2.734371 2.916252 2.949967 3.585315 2.408796 3.269614 2.545429 3.662646 2.034600 2.585493 3.356223 2.285553 2.346152 3.540042 3.094660 3.693805 3.741825 4.153079 2.059750 2.418437 2.799696 2.769455 3.497309 2.473414 2.445790 0.000000 1.6572977 1.3830554 0.9158777 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. 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= 235 235 235 235 235 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -371.161231042696 -371.161231043 1 3.662926871862e+02 -1.908792344396e+03 6.379417249555e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7527085699 LenY= 7527030033 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8664 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=680858361. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.77D-15 1.11D-09 XBig12= 3.20D+01 1.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.77D-15 1.11D-09 XBig12= 7.71D-01 9.03D-02. 87 vectors produced by pass 2 Test12= 7.77D-15 1.11D-09 XBig12= 1.05D-02 1.02D-02. 87 vectors produced by pass 3 Test12= 7.77D-15 1.11D-09 XBig12= 5.98D-05 8.13D-04. 87 vectors produced by pass 4 Test12= 7.77D-15 1.11D-09 XBig12= 2.86D-07 4.87D-05. 87 vectors produced by pass 5 Test12= 7.77D-15 1.11D-09 XBig12= 1.08D-09 3.25D-06. 35 vectors produced by pass 6 Test12= 7.77D-15 1.11D-09 XBig12= 4.28D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 7.77D-15 1.11D-09 XBig12= 1.65D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.19D-15 Solved reduced A of dimension 560 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.787 3.235 125.544 0.088 0.044 128.519 95.153 0.660 96.651 0.068 0.126 97.728 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1471.600S Wed Dec 3 17:19:14 2025 -10.29798 -10.29767 -10.29741 -10.29717 -1.10049 -0.90828 -0.89118 -0.84221 -0.79272 -0.78719 -0.74009 -0.70892 -0.69109 -0.62197 -0.59249 -0.58521 -0.56130 -0.53260 -0.51857 -0.50414 -0.50098 -0.48738 -0.47594 -0.47214 -0.46472 -0.46223 -0.45840 -0.44086 -0.43937 -0.42980 -0.42946 -0.42016 0.12195 0.14414 0.15086 0.15665 0.16507 0.17398 0.17913 0.18726 0.19972 0.20031 0.21270 0.22407 0.22966 0.23091 0.23459 0.24334 0.24861 0.25317 0.25725 0.26282 0.27175 0.28349 0.29684 0.30737 0.31297 0.31937 0.34147 0.34832 0.45716 0.47053 0.48042 0.48919 0.49825 0.50830 0.54699 0.56020 0.57513 0.58916 0.61317 0.62893 0.63214 0.64989 0.67057 0.68755 0.69929 0.70922 0.71153 0.72149 0.73395 0.73819 0.73989 0.74356 0.74687 0.75219 0.75884 0.76150 0.76968 0.77536 0.78100 0.78539 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3.17106 3.21942 3.27946 3.45754 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H H -0.233632 -0.101527 -0.044981 -0.038063 0.097617 0.071850 0.073488 0.064951 0.071985 0.065198 0.071107 -0.119102 -0.032159 -0.023902 0.092093 0.068589 0.073463 0.062320 0.069100 0.061465 0.072108 0.012933 -0.072403 0.096717 0.098525 0.075998 0.063229 0.063883 0.239151 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 12 13 14 22 23 N C C C C C C C C 0.005520 -0.003909 0.165308 0.170227 -0.027010 0.172212 0.178771 0.208174 0.130707 1.00000 -7.93395394e-01 -1.64986221e+00 -1.27444224e-02 1.20787492e+02 3.23472889e+00 1.25544155e+02 8.82977158e-02 4.39870724e-02 1.28519472e+02 -43.7218 -20.4242 -0.0006 -0.0001 0.0009 31.5393 75.9535 110.2963 141.9335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.1926 109.6657 141.8707 204.1770 220.8113 222.0067 242.2733 265.2986 276.7334 307.3166 340.1903 361.6923 388.8739 421.4228 452.8568 480.1395 509.7836 595.5657 794.3266 801.1672 873.8550 913.1658 953.2155 956.9438 963.2599 969.5034 975.4925 985.3915 1056.4809 1091.1096 1121.1251 1144.7112 1162.6162 1187.2093 1199.0106 1210.0867 1219.7835 1319.0264 1335.2467 1346.2842 1364.4457 1384.2341 1389.4539 1409.5075 1413.3403 1417.6003 1423.9842 1428.3102 1434.5824 1442.6562 1449.0362 1452.0410 1457.2094 1461.4710 1472.6710 1473.1967 1476.0930 1477.5037 1486.5169 1495.9232 1518.1616 3061.3137 3063.7088 3064.4679 3065.0230 3070.6836 3129.4266 3143.5628 3155.5857 3161.1562 3164.7615 3165.9111 3166.4425 3170.1836 3175.4178 3176.1374 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-0.000009262 -0.000031809 0.000008990 -0.000000642 -0.000009551 0.000011856 0.000008548 -0.000024968 0.000020006 0.000011465 0.000000886 0.000010283 0.000010738 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4831,-.9005,-.0008;.1788,-.3028,1.2329;-.4299,-.9245,2.4833;.043,1.2119,1.2637;1.2387,-.5847,1.157;-.2991,-2.0135,2.5323;.0675,-.4943,3.3631;-1.5045,-.6916,2.5527;.6241,1.7149,.4802;-1.0121,1.5183,1.183;.4218,1.5685,2.2314;-.1845,-.1738,-1.3023;-1.0898,-.6935,-2.4086;1.2918,-.2243,-1.6547;-.4735,.865,-1.1048;-2.1475,-.6672,-2.1059;-.9747,-.0379,-3.283;-.8352,-1.7159,-2.7232;1.923,.2206,-.8731;1.6381,-1.2506,-1.8467;1.4437,.3562,-2.5754;-.2648,-2.3935,-.0947;-1.5463,-3.1734,.1096;.4961,-2.6634,.6461;.162,-2.6105,-1.0793;-1.3263,-4.2475,.0338;-1.9863,-2.9832,1.0994;-2.2902,-2.9224,-.661;-1.4909,-.7559,.1448; Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C8H20N)] RwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4831,-.9005,-.0008;.1788,-.3028,1.2329;-.4299,-.9245,2.4833;.043,1.2119,1.2637;1.2387,-.5847,1.157;-.2991,-2.0135,2.5323;.0675,-.4943,3.3631;-1.5045,-.6916,2.5527;.6241,1.7149,.4802;-1.0121,1.5183,1.183;.4218,1.5685,2.2314;-.1845,-.1738,-1.3023;-1.0898,-.6935,-2.4086;1.2918,-.2243,-1.6547;-.4735,.865,-1.1048;-2.1475,-.6672,-2.1059;-.9747,-.0379,-3.283;-.8352,-1.7159,-2.7232;1.923,.2206,-.8731;1.6381,-1.2506,-1.8467;1.4437,.3562,-2.5755;-.2648,-2.3935,-.0947;-1.5463,-3.1734,.1096;.4961,-2.6634,.6461;.162,-2.6105,-1.0793;-1.3263,-4.2475,.0338;-1.9863,-2.9832,1.0994;-2.2902,-2.9224,-.661;-1.4909,-.7559,.1448; chk=DIPEA_acid.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA_acid.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 559 A 559 799 624 37 37 533.4239727128 29 29 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0252180486 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.522288 0.000000 2.484771 1.523277 0.000000 2.517444 1.521054 2.505015 0.000000 2.098727 1.099368 2.158382 2.160734 0.000000 2.772936 2.200693 1.097935 3.482712 2.509440 0.000000 3.432729 2.141578 1.098431 2.705308 2.499263 1.769959 0.000000 2.758107 2.174008 1.101751 2.771151 3.079668 1.789168 1.779607 0.000000 2.880491 2.199122 3.477043 1.097542 2.474716 4.354805 3.674374 3.823247 0.000000 2.744399 2.176515 2.827918 1.101642 3.080496 3.847448 3.157315 2.646155 1.791529 0.000000 3.449212 2.134881 2.646501 1.098666 2.541255 3.666199 2.379321 2.986941 1.768893 1.776945 0.000000 1.520244 2.564409 3.867122 2.925100 2.870996 4.254611 4.683147 4.107494 2.719982 3.118500 3.986240 0.000000 2.491731 3.875985 4.941655 4.289507 4.260010 5.174975 5.889969 4.978632 4.133197 4.218814 5.378799 1.521081 0.000000 2.518511 3.095755 4.536282 3.484153 2.835264 4.823179 5.172029 5.073462 2.960458 4.049373 4.367252 1.518612 2.541766 0.000000 2.082211 2.693357 4.009799 2.448837 3.185722 4.641583 4.701254 4.106456 2.106922 2.439478 3.525109 1.096148 2.123400 2.145937 0.000000 2.693707 4.085602 4.906813 4.436569 4.703132 5.171241 5.903007 4.702782 4.477024 4.108835 5.514644 2.177734 1.100484 3.496911 2.480347 0.000000 3.429115 4.668493 5.859476 4.823929 4.991207 6.178786 6.742773 5.896062 4.448609 4.729560 5.910942 2.136852 1.098942 2.796975 2.410621 1.776854 0.000000 2.863642 4.321587 5.281863 5.023790 4.542748 5.291107 6.272939 5.415910 4.915464 5.074465 6.075788 2.195562 1.099590 2.809026 3.067757 1.789710 1.774486 0.000000 2.794066 2.784159 4.255889 3.013767 2.288694 4.639505 4.679578 4.931085 2.398232 3.811333 3.702438 2.186618 3.502937 1.098791 2.492363 4.344749 3.777738 3.844561 0.000000 2.833597 3.537221 4.809528 4.275788 3.102428 4.848677 5.493624 5.435326 3.903420 4.885622 5.104614 2.185781 2.840352 1.100009 3.079705 3.839039 3.218770 2.664955 1.787013 0.000000 3.452590 4.066707 5.544487 4.175298 3.854691 5.894172 6.154895 6.007268 3.443079 4.637600 5.061565 2.133704 2.747411 1.098968 2.469228 3.763555 2.550393 3.083631 1.773750 1.774995 0.000000 1.511857 2.516062 2.971789 3.865072 2.664398 2.654577 3.959043 3.382657 4.242612 4.182536 4.645405 2.528201 2.987432 3.092249 3.417807 3.251052 4.027176 2.773652 3.496532 2.827811 4.078426 0.000000 2.511771 3.532434 3.455161 4.805030 3.943894 2.961437 4.512989 3.482780 5.361298 4.842524 5.555258 3.584109 3.563715 4.457020 4.351366 3.398693 4.654957 3.264173 4.951861 4.202945 5.348615 1.514018 0.000000 2.117846 2.453035 2.693805 3.950216 2.265638 2.147636 3.502957 3.394967 4.383292 4.477692 4.519674 3.233815 3.965732 3.446141 4.056466 4.306614 4.949207 3.744614 3.558221 3.084450 4.515946 1.095773 2.172444 0.000000 2.122120 3.266794 3.985570 4.484840 3.203725 3.689477 4.921549 4.432895 4.621064 4.852144 5.337756 2.471250 2.647416 2.702089 3.533124 3.188076 3.573051 2.120594 3.340424 2.148716 3.561193 1.094778 2.156089 1.758238 0.000000 3.451835 4.389085 4.224468 5.761300 4.610501 3.505495 5.207105 4.361372 6.289188 5.887676 6.458442 4.436684 4.318843 5.088392 5.306727 4.251044 5.370860 3.775050 5.598591 4.615761 5.972845 2.140246 1.099045 2.491131 2.476670 0.000000 2.794269 3.448185 2.928455 4.663014 4.019503 2.416666 3.941752 2.756065 5.410159 4.606531 5.272426 4.111868 4.284003 5.093385 4.685683 3.957733 5.376240 4.188439 5.425625 4.981699 6.034947 2.176509 1.099699 2.543672 3.082308 1.780336 0.000000 2.790984 4.067546 4.163985 5.122505 4.606783 3.871392 5.258113 3.990199 5.594595 4.975331 5.990712 3.521323 3.076164 4.593183 4.223896 2.682122 4.114084 2.797295 5.260582 4.430764 5.324977 2.168500 1.100124 3.088545 2.507029 1.779846 1.787479 0.000000 1.028492 2.043832 2.573482 2.734371 2.916252 2.949967 3.585315 2.408796 3.269614 2.545429 3.662646 2.034600 2.585493 3.356223 2.285553 2.346152 3.540042 3.094660 3.693805 3.741825 4.153079 2.059750 2.418437 2.799696 2.769455 3.497309 2.473414 2.445790 0.000000 C8H20N(1+) 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:.0308,.1337,-.1509;1.338,-.5417,.2394;2.4931,.4248,.0112;1.555,-1.8327,-.535;1.2419,-.7578,1.313;2.4081,1.347,.6009;3.4262,-.0715,.3107;2.5764,.6903,-1.0549;.8479,-2.6263,-.2611;1.4988,-1.6591,-1.6215;2.5645,-2.2015,-.307;-1.1662,-.7983,-.2496;-2.3406,-.0721,-.8876;-1.5023,-1.4341,1.0879;-.845,-1.5781,-.9498;-2.0512,.3982,-1.8395;-3.1251,-.8108,-1.1032;-2.7763,.6942,-.2303;-.6629,-2.0129,1.4975;-1.8156,-.6896,1.8346;-2.3416,-2.1271,.9359;-.245,1.3623,.6858;-.1564,2.6383,-.1242;.4667,1.3611,1.519;-1.2431,1.2553,1.1229;-.3622,3.4939,.5343;.8433,2.7756,-.5614;-.8999,2.6454,-.935;.1796,.4582,-1.1155; 1.6572977 1.3830554 0.9158777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 623 623 623 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -371.375468316017 -371.467950851491 -0.092482535474 -371.564072473951 -0.096121622460 -371.564234464233 -0.000161990282 -371.564264049195 -0.000029584962 -371.564268730575 -0.000004681380 -371.564268850645 -0.000000120070 -371.564268854430 -0.000000003785 -371.564268855074 -0.000000000644 -371.564268855107 -0.000000000032 -371.564268855 10 3.690424184858e+02 -1.912437521086e+03 6.384341325655e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526407826 LenY= 7526017826 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. PT1937.500S Wed Dec 3 17:21:20 2025 -14.54594 -10.34567 -10.34376 -10.33339 -10.28311 -10.28183 -10.28166 -10.28140 -10.28100 -1.10479 -0.91284 -0.89594 -0.84785 -0.79802 -0.79274 -0.74338 -0.71186 -0.69267 -0.62114 -0.59196 -0.58319 -0.56042 -0.53146 -0.51757 -0.50277 -0.50105 -0.48600 -0.47561 -0.47180 -0.46319 -0.46081 -0.45718 -0.43977 -0.43772 -0.42856 -0.42769 -0.41864 0.10413 0.12593 0.12950 0.13403 0.15106 0.15233 0.15632 0.16355 0.17100 0.17318 0.18746 0.19346 0.20336 0.20593 0.20987 0.21555 0.21828 0.22401 0.22660 0.23376 0.23625 0.24248 0.25095 0.25496 0.26342 0.27457 0.28421 0.29769 0.30523 0.30900 0.33205 0.34244 0.34835 0.35736 0.35999 0.36992 0.37856 0.38235 0.39201 0.39674 0.41441 0.42851 0.44289 0.45507 0.46197 0.46517 0.46997 0.48027 0.48331 0.49257 0.49583 0.50193 0.50562 0.51479 0.51677 0.51895 0.52204 0.52373 0.52783 0.53600 0.54120 0.54337 0.55131 0.55387 0.55848 0.56402 0.57250 0.58039 0.59432 0.60446 0.61350 0.62087 0.62507 0.63324 0.64038 0.66428 0.68518 0.68855 0.69145 0.71789 0.73512 0.74845 0.77484 0.79926 0.80841 0.81454 0.82551 0.84338 0.85860 0.87082 0.87823 0.89303 0.90164 0.90862 0.92713 0.93962 0.94612 0.95235 0.97895 0.98452 1.00122 1.01021 1.01512 1.01889 1.03432 1.03830 1.04302 1.05176 1.06132 1.06730 1.08391 1.09139 1.09774 1.10671 1.11174 1.12829 1.14972 1.15479 1.16060 1.17236 1.17660 1.18190 1.18630 1.20458 1.21384 1.22439 1.23087 1.23968 1.25311 1.26434 1.26809 1.28309 1.30077 1.30761 1.31955 1.33875 1.33918 1.35191 1.35900 1.36827 1.38142 1.38282 1.38997 1.40167 1.41635 1.42176 1.43805 1.45035 1.45433 1.47811 1.48139 1.48711 1.49302 1.50304 1.51246 1.51858 1.52210 1.52845 1.53141 1.54025 1.54833 1.56602 1.57303 1.58003 1.59450 1.59786 1.60338 1.60989 1.61289 1.62630 1.63838 1.64745 1.65506 1.66212 1.66592 1.67401 1.68819 1.69698 1.71527 1.71996 1.74936 1.75282 1.75734 1.77430 1.78834 1.79658 1.81990 1.85549 1.86424 1.88638 1.91389 1.92712 1.95209 1.95620 1.98533 2.02221 2.05683 2.06589 2.09680 2.10552 2.14091 2.15448 2.17270 2.19381 2.20609 2.22043 2.24003 2.24933 2.28138 2.30220 2.31726 2.33476 2.34656 2.39402 2.40711 2.44310 2.51806 2.54099 2.55031 2.56964 2.57174 2.58538 2.59277 2.61534 2.62247 2.62824 2.63663 2.65312 2.66677 2.68160 2.69190 2.69885 2.70925 2.73096 2.73714 2.77800 2.78165 2.81012 2.84060 2.84195 2.85004 2.85912 2.86738 2.88005 2.88229 2.89102 2.90277 2.90887 2.92520 2.92983 2.93439 2.93690 2.95919 2.96904 2.98918 3.00562 3.01338 3.02152 3.04099 3.05250 3.05851 3.06991 3.07589 3.08560 3.09963 3.10751 3.11635 3.12193 3.13830 3.13921 3.15605 3.16252 3.17144 3.17999 3.18600 3.20063 3.20545 3.21483 3.21746 3.24430 3.24653 3.25056 3.27089 3.27534 3.28932 3.29728 3.31446 3.31974 3.32823 3.33846 3.34952 3.35303 3.36260 3.38914 3.40251 3.41315 3.41674 3.42958 3.43997 3.44506 3.44674 3.46501 3.47339 3.48278 3.49038 3.50614 3.51718 3.52098 3.54560 3.56426 3.56933 3.57616 3.58396 3.60385 3.60861 3.61310 3.62240 3.63318 3.64129 3.65169 3.65693 3.67952 3.68175 3.69018 3.70400 3.71390 3.72433 3.73648 3.74831 3.75292 3.76600 3.78433 3.79744 3.80828 3.81961 3.82459 3.84269 3.85459 3.87160 3.87901 3.89747 3.90638 3.91311 3.94762 3.94769 3.95437 3.96787 3.97057 3.98062 3.99361 4.00597 4.01662 4.02911 4.02951 4.05104 4.05391 4.06931 4.07689 4.08194 4.08754 4.10169 4.10970 4.11012 4.12634 4.13994 4.14146 4.15254 4.15818 4.16681 4.18298 4.18792 4.19210 4.19411 4.20646 4.21565 4.22591 4.22872 4.23919 4.25044 4.25309 4.25658 4.26751 4.27357 4.28347 4.29063 4.30165 4.30996 4.31695 4.32572 4.34252 4.35314 4.36868 4.37620 4.38650 4.41055 4.42819 4.43502 4.44320 4.45197 4.46069 4.47323 4.49330 4.51281 4.51941 4.52985 4.54834 4.55849 4.57201 4.58278 4.60817 4.60882 4.63196 4.65566 4.67379 4.69125 4.70379 4.71488 4.72688 4.73255 4.73582 4.75467 4.76685 4.77644 4.78644 4.79189 4.80954 4.82106 4.84167 4.85393 4.86092 4.87490 4.88472 4.88906 4.90118 4.90827 4.92243 4.94102 4.96393 4.97525 4.98713 5.00040 5.01339 5.01819 5.03535 5.03714 5.05572 5.06868 5.10565 5.11643 5.17944 5.18964 5.20397 5.21207 5.22182 5.25047 5.26197 5.26415 5.28911 5.30561 5.33018 5.34810 5.35702 5.37890 5.39315 5.40123 5.40471 5.41156 5.42042 5.43080 5.44568 5.44878 5.45672 5.46384 5.48107 5.49687 5.50364 5.51057 5.51675 5.55450 5.56120 5.57670 5.58070 5.59483 5.60690 5.62236 5.63128 5.65050 5.66145 5.66992 5.67567 5.68600 5.72249 5.73696 5.75451 5.76388 5.76623 5.77271 5.79668 5.80892 5.82061 5.85214 5.85398 5.85804 5.89230 5.89459 5.96679 5.99201 6.02317 6.11326 6.15391 6.23790 6.32735 6.82695 23.25668 23.27841 23.52468 23.69032 23.72399 23.74472 23.80569 23.82470 33.27242 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H H 0.190935 0.072965 -0.291842 -0.281678 0.099283 0.104785 0.108295 0.103161 0.102600 0.103537 0.103026 0.053678 -0.276101 -0.275220 0.103150 0.105772 0.110120 0.095335 0.101958 0.097845 0.108060 -0.088439 -0.254176 0.121883 0.122065 0.101164 0.100657 0.100868 0.156315 1.00000 0.1538 0.3752 -0.5066 0.6489 -48.5837 -49.8588 -53.1587 -0.0752 0.4447 0.7626 1.9500 0.6749 -2.6250 -0.0752 0.4447 0.7626 3.0168 4.6330 -2.5011 -1.9736 -6.4449 0.5429 -0.1605 2.5111 2.9858 -1.4711 -895.4972 -745.6167 -239.2952 -0.1752 8.2928 0.2905 10.1648 0.3870 1.9712 -271.5497 -195.2975 -166.5151 1.4497 0.2991 -0.8402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-371.5642689 RMSD=5.056e-09 Dipole=-0.2427314,-0.0384265,0.0691075 Quadrupole=-1.9247068,0.4740719,1.4506349,0.6433489,0.289969,0.0200839 PG=C01 [X(C8H20N1)] 0 -0.483106227 -0.9004506401 -0.0007898874 0 0.1787717188 -0.3028180471 1.2329499645 0 -0.4299215796 -0.9245085721 2.48329582 0 0.0429901694 1.2118516689 1.2636967672 0 1.2386581004 -0.5847479543 1.1570161119 0 -0.2990639345 -2.0135172545 2.5322689879 0 0.0675328135 -0.4942541585 3.3630516094 0 -1.5045267487 -0.6915623047 2.5526825264 0 0.6240634074 1.7149017245 0.4801832832 0 -1.0120805542 1.5183339237 1.1830139502 0 0.4217877233 1.5684998462 2.2313643353 0 -0.1845182476 -0.1738010393 -1.302315114 0 -1.0898374903 -0.6935233184 -2.4086480391 0 1.2917690605 -0.2243176261 -1.6547430463 0 -0.4734691718 0.8649636087 -1.1047928808 0 -2.1475226375 -0.6671942215 -2.1058711957 0 -0.9747226448 -0.0378740859 -3.283030961 0 -0.8352287654 -1.7159419185 -2.7231838938 0 1.9229741856 0.220571169 -0.8730805257 0 1.6380647511 -1.250602319 -1.8466764304 0 1.4436581521 0.356164977 -2.5754496934 0 -0.2648297672 -2.3935141383 -0.0947460211 0 -1.5463239187 -3.1734150186 0.1096487926 0 0.4961284737 -2.6633811044 0.6460864597 0 0.1619563364 -2.6104573504 -1.0792911841 0 -1.3263067505 -4.2475366671 0.0337845724 0 -1.986307272 -2.9832229358 1.0993857711 0 -2.2901757439 -2.9223766013 -0.6610243489 0 -1.4909256286 -0.7558677422 0.1447837099 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C8H20N)] RM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4831,-.9005,-.0008;.1788,-.3028,1.2329;-.4299,-.9245,2.4833;.043,1.2119,1.2637;1.2387,-.5847,1.157;-.2991,-2.0135,2.5323;.0675,-.4943,3.3631;-1.5045,-.6916,2.5527;.6241,1.7149,.4802;-1.0121,1.5183,1.183;.4218,1.5685,2.2314;-.1845,-.1738,-1.3023;-1.0898,-.6935,-2.4086;1.2918,-.2243,-1.6547;-.4735,.865,-1.1048;-2.1475,-.6672,-2.1059;-.9747,-.0379,-3.283;-.8352,-1.7159,-2.7232;1.923,.2206,-.8731;1.6381,-1.2506,-1.8467;1.4437,.3562,-2.5755;-.2648,-2.3935,-.0947;-1.5463,-3.1734,.1096;.4961,-2.6634,.6461;.162,-2.6105,-1.0793;-1.3263,-4.2475,.0338;-1.9863,-2.9832,1.0994;-2.2902,-2.9224,-.661;-1.4909,-.7559,.1448; chk=DIPEA_acid.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA_acid.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 559 A 559 799 624 37 37 533.4239727128 29 29 29 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.522288 0.000000 2.484771 1.523277 0.000000 2.517444 1.521054 2.505015 0.000000 2.098727 1.099368 2.158382 2.160734 0.000000 2.772936 2.200693 1.097935 3.482712 2.509440 0.000000 3.432729 2.141578 1.098431 2.705308 2.499263 1.769959 0.000000 2.758107 2.174008 1.101751 2.771151 3.079668 1.789168 1.779607 0.000000 2.880491 2.199122 3.477043 1.097542 2.474716 4.354805 3.674374 3.823247 0.000000 2.744399 2.176515 2.827918 1.101642 3.080496 3.847448 3.157315 2.646155 1.791529 0.000000 3.449212 2.134881 2.646501 1.098666 2.541255 3.666199 2.379321 2.986941 1.768893 1.776945 0.000000 1.520244 2.564409 3.867122 2.925100 2.870996 4.254611 4.683147 4.107494 2.719982 3.118500 3.986240 0.000000 2.491731 3.875985 4.941655 4.289507 4.260010 5.174975 5.889969 4.978632 4.133197 4.218814 5.378799 1.521081 0.000000 2.518511 3.095755 4.536282 3.484153 2.835264 4.823179 5.172029 5.073462 2.960458 4.049373 4.367252 1.518612 2.541766 0.000000 2.082211 2.693357 4.009799 2.448837 3.185722 4.641583 4.701254 4.106456 2.106922 2.439478 3.525109 1.096148 2.123400 2.145937 0.000000 2.693707 4.085602 4.906813 4.436569 4.703132 5.171241 5.903007 4.702782 4.477024 4.108835 5.514644 2.177734 1.100484 3.496911 2.480347 0.000000 3.429115 4.668493 5.859476 4.823929 4.991207 6.178786 6.742773 5.896062 4.448609 4.729560 5.910942 2.136852 1.098942 2.796975 2.410621 1.776854 0.000000 2.863642 4.321587 5.281863 5.023790 4.542748 5.291107 6.272939 5.415910 4.915464 5.074465 6.075788 2.195562 1.099590 2.809026 3.067757 1.789710 1.774486 0.000000 2.794066 2.784159 4.255889 3.013767 2.288694 4.639505 4.679578 4.931085 2.398232 3.811333 3.702438 2.186618 3.502937 1.098791 2.492363 4.344749 3.777738 3.844561 0.000000 2.833597 3.537221 4.809528 4.275788 3.102428 4.848677 5.493624 5.435326 3.903420 4.885622 5.104614 2.185781 2.840352 1.100009 3.079705 3.839039 3.218770 2.664955 1.787013 0.000000 3.452590 4.066707 5.544487 4.175298 3.854691 5.894172 6.154895 6.007268 3.443079 4.637600 5.061565 2.133704 2.747411 1.098968 2.469228 3.763555 2.550393 3.083631 1.773750 1.774995 0.000000 1.511857 2.516062 2.971789 3.865072 2.664398 2.654577 3.959043 3.382657 4.242612 4.182536 4.645405 2.528201 2.987432 3.092249 3.417807 3.251052 4.027176 2.773652 3.496532 2.827811 4.078426 0.000000 2.511771 3.532434 3.455161 4.805030 3.943894 2.961437 4.512989 3.482780 5.361298 4.842524 5.555258 3.584109 3.563715 4.457020 4.351366 3.398693 4.654957 3.264173 4.951861 4.202945 5.348615 1.514018 0.000000 2.117846 2.453035 2.693805 3.950216 2.265638 2.147636 3.502957 3.394967 4.383292 4.477692 4.519674 3.233815 3.965732 3.446141 4.056466 4.306614 4.949207 3.744614 3.558221 3.084450 4.515946 1.095773 2.172444 0.000000 2.122120 3.266794 3.985570 4.484840 3.203725 3.689477 4.921549 4.432895 4.621064 4.852144 5.337756 2.471250 2.647416 2.702089 3.533124 3.188076 3.573051 2.120594 3.340424 2.148716 3.561193 1.094778 2.156089 1.758238 0.000000 3.451835 4.389085 4.224468 5.761300 4.610501 3.505495 5.207105 4.361372 6.289188 5.887676 6.458442 4.436684 4.318843 5.088392 5.306727 4.251044 5.370860 3.775050 5.598591 4.615761 5.972845 2.140246 1.099045 2.491131 2.476670 0.000000 2.794269 3.448185 2.928455 4.663014 4.019503 2.416666 3.941752 2.756065 5.410159 4.606531 5.272426 4.111868 4.284003 5.093385 4.685683 3.957733 5.376240 4.188439 5.425625 4.981699 6.034947 2.176509 1.099699 2.543672 3.082308 1.780336 0.000000 2.790984 4.067546 4.163985 5.122505 4.606783 3.871392 5.258113 3.990199 5.594595 4.975331 5.990712 3.521323 3.076164 4.593183 4.223896 2.682122 4.114084 2.797295 5.260582 4.430764 5.324977 2.168500 1.100124 3.088545 2.507029 1.779846 1.787479 0.000000 1.028492 2.043832 2.573482 2.734371 2.916252 2.949967 3.585315 2.408796 3.269614 2.545429 3.662646 2.034600 2.585493 3.356223 2.285553 2.346152 3.540042 3.094660 3.693805 3.741825 4.153079 2.059750 2.418437 2.799696 2.769455 3.497309 2.473414 2.445790 0.000000 C8H20N(1+) 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:.0308,.1337,-.1509;1.338,-.5417,.2394;2.4931,.4248,.0112;1.555,-1.8327,-.535;1.2419,-.7578,1.313;2.4081,1.347,.6009;3.4262,-.0715,.3107;2.5764,.6903,-1.0549;.8479,-2.6263,-.2611;1.4988,-1.6591,-1.6215;2.5645,-2.2015,-.307;-1.1662,-.7983,-.2496;-2.3406,-.0721,-.8876;-1.5023,-1.4341,1.0879;-.845,-1.5781,-.9498;-2.0512,.3982,-1.8395;-3.1251,-.8108,-1.1032;-2.7763,.6942,-.2303;-.6629,-2.0129,1.4975;-1.8156,-.6896,1.8346;-2.3416,-2.1271,.9359;-.245,1.3623,.6858;-.1564,2.6383,-.1242;.4667,1.3611,1.519;-1.2431,1.2553,1.1229;-.3622,3.4939,.5343;.8433,2.7756,-.5614;-.8999,2.6454,-.935;.1796,.4582,-1.1155; 1.6572977 1.3830554 0.9158777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 622 623 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -371.588684109694 -371.603952642948 -0.015268533254 -371.604726650186 -0.000774007238 -371.605657477289 -0.000930827103 -371.605704648352 -0.000047171062 -371.605714008028 -0.000009359677 -371.605714410142 -0.000000402113 -371.605714458156 -0.000000048015 -371.605714459294 -0.000000001138 -371.605714459368 -0.000000000074 -371.605714459409 -0.000000000041 -371.605714459404 0.000000000005 -371.605714459 12 3.694304263299e+02 -1.912679343408e+03 6.382212833906e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526407826 LenY= 7526017826 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. PT1214.900S Wed Dec 3 17:22:41 2025 -14.28382 -10.11230 -10.11034 -10.10039 -10.05072 -10.04905 -10.04904 -10.04874 -10.04857 -0.96706 -0.77588 -0.75991 -0.71517 -0.66549 -0.66087 -0.61133 -0.58149 -0.56302 -0.49374 -0.46924 -0.46001 -0.43603 -0.40986 -0.39772 -0.38528 -0.38174 -0.37076 -0.35940 -0.35612 -0.34960 -0.34664 -0.34343 -0.32754 -0.32609 -0.31679 -0.31610 -0.30800 0.03588 0.05297 0.05790 0.06500 0.06695 0.07698 0.08065 0.09016 0.09827 0.10227 0.10786 0.11576 0.12542 0.12643 0.12904 0.13412 0.14169 0.14216 0.15058 0.15431 0.15563 0.16204 0.17231 0.17735 0.18242 0.19136 0.20379 0.22117 0.22844 0.23419 0.25175 0.26417 0.27253 0.27561 0.28393 0.28972 0.29433 0.30163 0.30788 0.30973 0.32633 0.33692 0.34886 0.35931 0.36573 0.37182 0.37332 0.38711 0.39010 0.39873 0.40097 0.40701 0.41185 0.41506 0.42192 0.42384 0.42525 0.42907 0.43613 0.43895 0.44536 0.44916 0.45614 0.46126 0.46331 0.46723 0.47678 0.48100 0.50015 0.50435 0.51242 0.51979 0.52404 0.53966 0.54202 0.56712 0.59071 0.59523 0.59874 0.62052 0.64053 0.65258 0.68106 0.70727 0.71190 0.72258 0.72955 0.74766 0.76170 0.77360 0.77967 0.79852 0.80687 0.81522 0.83038 0.84348 0.85098 0.85470 0.88307 0.88904 0.90380 0.91323 0.91466 0.92072 0.93626 0.94492 0.94644 0.95540 0.96411 0.97246 0.98857 0.99647 1.00167 1.01243 1.01985 1.03233 1.05579 1.05953 1.06362 1.07889 1.08471 1.09090 1.09764 1.11128 1.12530 1.13238 1.13617 1.14882 1.16038 1.16875 1.17995 1.19062 1.20948 1.21204 1.22469 1.24518 1.24591 1.25432 1.25856 1.27286 1.27842 1.28385 1.29126 1.30245 1.31356 1.32163 1.33622 1.34668 1.35519 1.37336 1.38174 1.38561 1.38710 1.39921 1.40330 1.41604 1.42183 1.42458 1.43652 1.44323 1.44956 1.46483 1.47125 1.47854 1.49286 1.49673 1.49804 1.50960 1.51744 1.51957 1.54383 1.55462 1.55977 1.56430 1.57538 1.58499 1.60773 1.60871 1.62535 1.63650 1.66740 1.67043 1.67745 1.69243 1.70899 1.71582 1.74237 1.77364 1.78677 1.81192 1.83559 1.85131 1.87692 1.88198 1.90546 1.94593 1.97707 2.00168 2.02854 2.04232 2.07825 2.08863 2.10649 2.12568 2.13967 2.15102 2.17293 2.17599 2.21342 2.23862 2.24782 2.26086 2.27322 2.31888 2.33378 2.36937 2.43673 2.45740 2.46420 2.47760 2.49281 2.49815 2.50731 2.52345 2.53590 2.53885 2.54770 2.55781 2.57356 2.58525 2.59703 2.60318 2.62374 2.64200 2.65183 2.69237 2.70055 2.73630 2.74876 2.75387 2.75832 2.77477 2.77849 2.79143 2.79655 2.80858 2.81832 2.82544 2.84099 2.84943 2.85590 2.86402 2.87977 2.90002 2.91622 2.92060 2.93617 2.95369 2.95950 2.96737 2.97904 2.99478 3.00001 3.01158 3.02829 3.03793 3.03984 3.05851 3.06622 3.08002 3.08450 3.09261 3.11139 3.11636 3.12674 3.13414 3.14453 3.15299 3.16131 3.16697 3.18415 3.18971 3.21180 3.21921 3.22898 3.25064 3.25869 3.26601 3.27304 3.29120 3.30000 3.30660 3.31692 3.34377 3.35860 3.36665 3.37386 3.40041 3.41196 3.42603 3.43472 3.43915 3.45040 3.45738 3.46841 3.47180 3.48927 3.51307 3.51739 3.52629 3.54874 3.56007 3.56624 3.57170 3.58502 3.59883 3.60471 3.61227 3.61867 3.62904 3.63741 3.64346 3.65502 3.66591 3.68410 3.69856 3.70484 3.71387 3.72227 3.73046 3.74012 3.76269 3.76777 3.78006 3.79919 3.80480 3.82328 3.83790 3.85303 3.85967 3.88249 3.88712 3.89714 3.91935 3.93047 3.94903 3.95941 3.96356 3.97463 3.98867 3.99755 4.00429 4.01592 4.03038 4.04233 4.04963 4.06288 4.07195 4.08510 4.10063 4.10181 4.10668 4.11730 4.13086 4.13655 4.14664 4.16261 4.16650 4.17617 4.19083 4.19417 4.21477 4.21688 4.22583 4.24082 4.24820 4.25719 4.26093 4.27601 4.28230 4.28748 4.29263 4.29931 4.31105 4.32084 4.33345 4.33574 4.34822 4.35854 4.37667 4.38275 4.40236 4.41464 4.42622 4.43650 4.45275 4.46905 4.47868 4.48458 4.49531 4.50728 4.52497 4.53770 4.53891 4.54736 4.56291 4.58647 4.58926 4.60707 4.63229 4.64057 4.66636 4.68570 4.69657 4.71269 4.73411 4.74254 4.75294 4.76308 4.76498 4.78766 4.79190 4.81113 4.81783 4.82176 4.83274 4.85635 4.87039 4.87157 4.88077 4.89755 4.90514 4.90743 4.92146 4.93035 4.93994 4.95031 4.98301 4.99275 5.00208 5.01970 5.03136 5.03307 5.04508 5.06417 5.08498 5.09463 5.12172 5.13815 5.16373 5.17992 5.18447 5.23840 5.24629 5.26443 5.27111 5.28433 5.29280 5.30505 5.32229 5.34207 5.35372 5.38308 5.39090 5.39637 5.41270 5.41834 5.42397 5.44101 5.44493 5.45347 5.45850 5.46951 5.47137 5.48030 5.49241 5.49936 5.51337 5.52458 5.54892 5.55850 5.56977 5.59341 5.60023 5.60940 5.62691 5.63563 5.65823 5.68109 5.68761 5.70735 5.74201 5.78147 5.78576 5.79847 5.81064 5.81996 5.85084 5.85609 5.86503 5.89576 5.90037 5.91089 5.93669 5.95071 6.01307 6.03981 6.06676 6.15124 6.20438 6.26926 6.31875 6.92454 23.24444 23.26641 23.51489 23.68544 23.71926 23.74033 23.80212 23.82136 33.31361 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H H 0.348252 0.072235 -0.471951 -0.451917 0.140106 0.161389 0.152981 0.144413 0.154351 0.143763 0.152562 0.051205 -0.444299 -0.463288 0.139843 0.149180 0.149528 0.142102 0.160845 0.150577 0.154257 -0.184647 -0.422835 0.178230 0.177546 0.143515 0.145850 0.140053 0.086155 1.00000 0.1565 0.3762 -0.5667 0.6980 -48.0825 -49.5286 -53.0551 -0.0573 0.4019 0.7180 2.1396 0.6934 -2.8330 -0.0573 0.4019 0.7180 3.1380 5.0658 -2.6520 -1.9491 -6.7150 0.2892 -0.2762 2.3603 2.9028 -1.2547 -882.7020 -734.7353 -235.3703 0.3241 8.1774 -0.1670 9.4669 0.1891 1.7513 -268.1516 -192.4592 -164.1348 1.2384 -0.1650 -0.6331 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-371.6057145 RMSD=1.499e-09 Dipole=-0.264227,-0.0284406,0.0691891 Quadrupole=-2.0227301,0.4332959,1.5894341,0.7253231,0.2482412,0.0435717 PG=C01 [X(C8H20N1)] 0 -0.483106227 -0.9004506401 -0.0007898874 0 0.1787717188 -0.3028180471 1.2329499645 0 -0.4299215796 -0.9245085721 2.48329582 0 0.0429901694 1.2118516689 1.2636967672 0 1.2386581004 -0.5847479543 1.1570161119 0 -0.2990639345 -2.0135172545 2.5322689879 0 0.0675328135 -0.4942541585 3.3630516094 0 -1.5045267487 -0.6915623047 2.5526825264 0 0.6240634074 1.7149017245 0.4801832832 0 -1.0120805542 1.5183339237 1.1830139502 0 0.4217877233 1.5684998462 2.2313643353 0 -0.1845182476 -0.1738010393 -1.302315114 0 -1.0898374903 -0.6935233184 -2.4086480391 0 1.2917690605 -0.2243176261 -1.6547430463 0 -0.4734691718 0.8649636087 -1.1047928808 0 -2.1475226375 -0.6671942215 -2.1058711957 0 -0.9747226448 -0.0378740859 -3.283030961 0 -0.8352287654 -1.7159419185 -2.7231838938 0 1.9229741856 0.220571169 -0.8730805257 0 1.6380647511 -1.250602319 -1.8466764304 0 1.4436581521 0.356164977 -2.5754496934 0 -0.2648297672 -2.3935141383 -0.0947460211 0 -1.5463239187 -3.1734150186 0.1096487926 0 0.4961284737 -2.6633811044 0.6460864597 0 0.1619563364 -2.6104573504 -1.0792911841 0 -1.3263067505 -4.2475366671 0.0337845724 0 -1.986307272 -2.9832229358 1.0993857711 0 -2.2901757439 -2.9223766013 -0.6610243489 0 -1.4909256286 -0.7558677422 0.1447837099 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C8H20N)] RM06 def2TZVPP SP #pM06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheckguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4831,-.9005,-.0008;.1788,-.3028,1.2329;-.4299,-.9245,2.4833;.043,1.2119,1.2637;1.2387,-.5847,1.157;-.2991,-2.0135,2.5323;.0675,-.4943,3.3631;-1.5045,-.6916,2.5527;.6241,1.7149,.4802;-1.0121,1.5183,1.183;.4218,1.5685,2.2314;-.1845,-.1738,-1.3023;-1.0898,-.6935,-2.4086;1.2918,-.2243,-1.6547;-.4735,.865,-1.1048;-2.1475,-.6672,-2.1059;-.9747,-.0379,-3.283;-.8352,-1.7159,-2.7232;1.923,.2206,-.8731;1.6381,-1.2506,-1.8467;1.4437,.3562,-2.5755;-.2648,-2.3935,-.0947;-1.5463,-3.1734,.1096;.4961,-2.6634,.6461;.162,-2.6105,-1.0793;-1.3263,-4.2475,.0338;-1.9863,-2.9832,1.0994;-2.2902,-2.9224,-.661;-1.4909,-.7559,.1448; chk=DIPEA_acid.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA_acid.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 559 A 559 799 624 37 37 533.4239727128 29 29 29 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 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.522288 0.000000 2.484771 1.523277 0.000000 2.517444 1.521054 2.505015 0.000000 2.098727 1.099368 2.158382 2.160734 0.000000 2.772936 2.200693 1.097935 3.482712 2.509440 0.000000 3.432729 2.141578 1.098431 2.705308 2.499263 1.769959 0.000000 2.758107 2.174008 1.101751 2.771151 3.079668 1.789168 1.779607 0.000000 2.880491 2.199122 3.477043 1.097542 2.474716 4.354805 3.674374 3.823247 0.000000 2.744399 2.176515 2.827918 1.101642 3.080496 3.847448 3.157315 2.646155 1.791529 0.000000 3.449212 2.134881 2.646501 1.098666 2.541255 3.666199 2.379321 2.986941 1.768893 1.776945 0.000000 1.520244 2.564409 3.867122 2.925100 2.870996 4.254611 4.683147 4.107494 2.719982 3.118500 3.986240 0.000000 2.491731 3.875985 4.941655 4.289507 4.260010 5.174975 5.889969 4.978632 4.133197 4.218814 5.378799 1.521081 0.000000 2.518511 3.095755 4.536282 3.484153 2.835264 4.823179 5.172029 5.073462 2.960458 4.049373 4.367252 1.518612 2.541766 0.000000 2.082211 2.693357 4.009799 2.448837 3.185722 4.641583 4.701254 4.106456 2.106922 2.439478 3.525109 1.096148 2.123400 2.145937 0.000000 2.693707 4.085602 4.906813 4.436569 4.703132 5.171241 5.903007 4.702782 4.477024 4.108835 5.514644 2.177734 1.100484 3.496911 2.480347 0.000000 3.429115 4.668493 5.859476 4.823929 4.991207 6.178786 6.742773 5.896062 4.448609 4.729560 5.910942 2.136852 1.098942 2.796975 2.410621 1.776854 0.000000 2.863642 4.321587 5.281863 5.023790 4.542748 5.291107 6.272939 5.415910 4.915464 5.074465 6.075788 2.195562 1.099590 2.809026 3.067757 1.789710 1.774486 0.000000 2.794066 2.784159 4.255889 3.013767 2.288694 4.639505 4.679578 4.931085 2.398232 3.811333 3.702438 2.186618 3.502937 1.098791 2.492363 4.344749 3.777738 3.844561 0.000000 2.833597 3.537221 4.809528 4.275788 3.102428 4.848677 5.493624 5.435326 3.903420 4.885622 5.104614 2.185781 2.840352 1.100009 3.079705 3.839039 3.218770 2.664955 1.787013 0.000000 3.452590 4.066707 5.544487 4.175298 3.854691 5.894172 6.154895 6.007268 3.443079 4.637600 5.061565 2.133704 2.747411 1.098968 2.469228 3.763555 2.550393 3.083631 1.773750 1.774995 0.000000 1.511857 2.516062 2.971789 3.865072 2.664398 2.654577 3.959043 3.382657 4.242612 4.182536 4.645405 2.528201 2.987432 3.092249 3.417807 3.251052 4.027176 2.773652 3.496532 2.827811 4.078426 0.000000 2.511771 3.532434 3.455161 4.805030 3.943894 2.961437 4.512989 3.482780 5.361298 4.842524 5.555258 3.584109 3.563715 4.457020 4.351366 3.398693 4.654957 3.264173 4.951861 4.202945 5.348615 1.514018 0.000000 2.117846 2.453035 2.693805 3.950216 2.265638 2.147636 3.502957 3.394967 4.383292 4.477692 4.519674 3.233815 3.965732 3.446141 4.056466 4.306614 4.949207 3.744614 3.558221 3.084450 4.515946 1.095773 2.172444 0.000000 2.122120 3.266794 3.985570 4.484840 3.203725 3.689477 4.921549 4.432895 4.621064 4.852144 5.337756 2.471250 2.647416 2.702089 3.533124 3.188076 3.573051 2.120594 3.340424 2.148716 3.561193 1.094778 2.156089 1.758238 0.000000 3.451835 4.389085 4.224468 5.761300 4.610501 3.505495 5.207105 4.361372 6.289188 5.887676 6.458442 4.436684 4.318843 5.088392 5.306727 4.251044 5.370860 3.775050 5.598591 4.615761 5.972845 2.140246 1.099045 2.491131 2.476670 0.000000 2.794269 3.448185 2.928455 4.663014 4.019503 2.416666 3.941752 2.756065 5.410159 4.606531 5.272426 4.111868 4.284003 5.093385 4.685683 3.957733 5.376240 4.188439 5.425625 4.981699 6.034947 2.176509 1.099699 2.543672 3.082308 1.780336 0.000000 2.790984 4.067546 4.163985 5.122505 4.606783 3.871392 5.258113 3.990199 5.594595 4.975331 5.990712 3.521323 3.076164 4.593183 4.223896 2.682122 4.114084 2.797295 5.260582 4.430764 5.324977 2.168500 1.100124 3.088545 2.507029 1.779846 1.787479 0.000000 1.028492 2.043832 2.573482 2.734371 2.916252 2.949967 3.585315 2.408796 3.269614 2.545429 3.662646 2.034600 2.585493 3.356223 2.285553 2.346152 3.540042 3.094660 3.693805 3.741825 4.153079 2.059750 2.418437 2.799696 2.769455 3.497309 2.473414 2.445790 0.000000 C8H20N(1+) 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:.0308,.1337,-.1509;1.338,-.5417,.2394;2.4931,.4248,.0112;1.555,-1.8327,-.535;1.2419,-.7578,1.313;2.4081,1.347,.6009;3.4262,-.0715,.3107;2.5764,.6903,-1.0549;.8479,-2.6263,-.2611;1.4988,-1.6591,-1.6215;2.5645,-2.2015,-.307;-1.1662,-.7983,-.2496;-2.3406,-.0721,-.8876;-1.5023,-1.4341,1.0879;-.845,-1.5781,-.9498;-2.0512,.3982,-1.8395;-3.1251,-.8108,-1.1032;-2.7763,.6942,-.2303;-.6629,-2.0129,1.4975;-1.8156,-.6896,1.8346;-2.3416,-2.1271,.9359;-.245,1.3623,.6858;-.1564,2.6383,-.1242;.4667,1.3611,1.519;-1.2431,1.2553,1.1229;-.3622,3.4939,.5343;.8433,2.7756,-.5614;-.8999,2.6454,-.935;.1796,.4582,-1.1155; 1.6572977 1.3830554 0.9158777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 622 623 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -371.347828420477 -371.362518168937 -0.014689748461 -371.362398484093 0.000119684844 -371.362921634294 -0.000523150201 -371.362925297593 -0.000003663299 -371.362928971794 -0.000003674201 -371.362928987927 -0.000000016134 -371.362928989005 -0.000000001077 -371.362928989269 -0.000000000264 -371.362928989 9 3.689289614846e+02 -1.912235148741e+03 6.385213390391e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526407826 LenY= 7526017826 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. PT1470S Wed Dec 3 17:24:17 2025 -14.49711 -10.30136 -10.29941 -10.28908 -10.23780 -10.23649 -10.23648 -10.23615 -10.23571 -1.01684 -0.82432 -0.80784 -0.76178 -0.71233 -0.70736 -0.65927 -0.62827 -0.61107 -0.54252 -0.51563 -0.50691 -0.48353 -0.45621 -0.44332 -0.43029 -0.42676 -0.41483 -0.40348 -0.39994 -0.39329 -0.39017 -0.38680 -0.37070 -0.36922 -0.35991 -0.35878 -0.35042 0.02809 0.04763 0.05180 0.05551 0.07328 0.07365 0.07675 0.08307 0.08879 0.09269 0.10470 0.11368 0.12051 0.12509 0.12685 0.13369 0.13763 0.14177 0.14401 0.14967 0.15097 0.15898 0.16662 0.17190 0.17736 0.19132 0.20137 0.21334 0.21997 0.22405 0.24855 0.25832 0.26172 0.27008 0.27397 0.28364 0.29025 0.29455 0.30223 0.30752 0.32439 0.33400 0.34563 0.35405 0.35689 0.36355 0.36705 0.37569 0.38122 0.38952 0.39204 0.39692 0.39984 0.40793 0.41194 0.41367 0.41431 0.41773 0.42110 0.42642 0.43234 0.43457 0.44280 0.44679 0.44776 0.45674 0.46646 0.47417 0.48224 0.49263 0.50774 0.51533 0.51889 0.52953 0.53656 0.56125 0.58166 0.58608 0.59302 0.61238 0.62850 0.64528 0.67212 0.69313 0.70169 0.70972 0.71878 0.73663 0.75426 0.76336 0.77340 0.79034 0.79761 0.80496 0.82195 0.83253 0.84097 0.84689 0.87362 0.88116 0.89685 0.90408 0.90834 0.91221 0.92697 0.93250 0.93600 0.94401 0.95473 0.95936 0.97459 0.98236 0.98885 0.99676 1.00047 1.01726 1.03978 1.04383 1.04848 1.06151 1.06437 1.07055 1.07481 1.09002 1.10310 1.11227 1.11637 1.12235 1.13759 1.14552 1.15270 1.16584 1.18202 1.18644 1.19908 1.21761 1.21986 1.22726 1.22894 1.24498 1.25189 1.25431 1.26405 1.27361 1.28458 1.29039 1.30450 1.31648 1.31745 1.33496 1.34383 1.34910 1.35081 1.36362 1.36575 1.37457 1.38339 1.38676 1.39763 1.40529 1.41306 1.42619 1.43160 1.43974 1.45284 1.45639 1.45882 1.46966 1.47795 1.48136 1.50372 1.51422 1.51955 1.52039 1.53409 1.54272 1.56401 1.56635 1.57972 1.58937 1.62126 1.62409 1.62626 1.64195 1.65902 1.66873 1.69041 1.72127 1.74394 1.76272 1.79151 1.80200 1.83149 1.84133 1.85921 1.89452 1.92796 1.95080 1.97453 1.99045 2.02457 2.03485 2.05618 2.07252 2.08804 2.10159 2.12295 2.12644 2.15867 2.18535 2.19318 2.20356 2.22377 2.26353 2.27613 2.31608 2.38190 2.40434 2.41172 2.42576 2.43811 2.44430 2.45266 2.46355 2.47368 2.48112 2.49053 2.49846 2.51764 2.53317 2.53457 2.54313 2.56020 2.58469 2.59363 2.62598 2.63120 2.66779 2.68586 2.68736 2.69449 2.71014 2.71238 2.72450 2.72807 2.74288 2.74866 2.76204 2.77522 2.78285 2.79089 2.79845 2.81343 2.83039 2.84612 2.85538 2.86784 2.88306 2.88740 2.89764 2.90975 2.91927 2.92647 2.94137 2.95563 2.96263 2.96737 2.98485 2.98958 3.00178 3.00854 3.01657 3.03052 3.03625 3.04865 3.05155 3.06193 3.07398 3.07743 3.08511 3.09801 3.10663 3.12717 3.12919 3.14362 3.15705 3.17310 3.17767 3.18562 3.19771 3.20700 3.21193 3.22166 3.24875 3.26280 3.27164 3.27882 3.29899 3.30793 3.31536 3.32321 3.32727 3.33798 3.34806 3.35196 3.36441 3.37784 3.39057 3.40905 3.41773 3.43224 3.43895 3.44995 3.45427 3.46968 3.47639 3.48849 3.48938 3.49860 3.51265 3.51496 3.52852 3.53945 3.54573 3.56316 3.57324 3.57983 3.59197 3.59869 3.60471 3.61789 3.63902 3.64676 3.65699 3.67529 3.68005 3.69622 3.71054 3.72260 3.73310 3.75335 3.75590 3.76509 3.78912 3.80009 3.81484 3.82195 3.83116 3.83307 3.85293 3.86197 3.86208 3.87839 3.88538 3.89938 3.90606 3.92207 3.92788 3.93711 3.94716 3.95185 3.95926 3.96452 3.97730 3.98438 3.99489 4.00892 4.01601 4.01815 4.03180 4.03816 4.05291 4.05592 4.06067 4.07674 4.07957 4.09418 4.09546 4.11289 4.11661 4.11848 4.12694 4.13167 4.14297 4.15006 4.15976 4.16981 4.17763 4.18633 4.20607 4.20831 4.23139 4.23959 4.25181 4.26794 4.27953 4.29360 4.29969 4.30744 4.31810 4.32897 4.34606 4.35936 4.36564 4.37259 4.39214 4.40696 4.41091 4.42578 4.44901 4.45847 4.48013 4.50304 4.51165 4.53133 4.54452 4.56027 4.56918 4.57857 4.58043 4.59172 4.60264 4.61988 4.62328 4.63284 4.64277 4.66467 4.68005 4.68592 4.69339 4.70480 4.70967 4.71937 4.73421 4.73530 4.74593 4.75973 4.78577 4.79985 4.80824 4.82304 4.83052 4.83813 4.85151 4.85837 4.88646 4.89366 4.91859 4.93264 4.96397 4.98004 4.98819 5.01599 5.02765 5.05012 5.06201 5.06958 5.08012 5.08513 5.11235 5.12985 5.14150 5.16481 5.17654 5.17796 5.18688 5.19291 5.20067 5.21970 5.22051 5.22964 5.23060 5.24806 5.25198 5.26347 5.27155 5.27854 5.28859 5.31546 5.32721 5.34261 5.35031 5.37080 5.37771 5.39370 5.41185 5.41415 5.44062 5.46956 5.47738 5.49379 5.54570 5.56460 5.57238 5.58555 5.58889 5.59743 5.62590 5.63198 5.64287 5.67046 5.67367 5.68482 5.71889 5.71903 5.79228 5.80699 5.84479 5.94908 5.98563 6.07026 6.10526 6.69655 23.12051 23.14259 23.38721 23.55578 23.58955 23.60996 23.67112 23.69043 33.14434 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H H 0.160354 -0.133505 -0.491256 -0.485648 0.215936 0.193137 0.194923 0.181232 0.195559 0.177308 0.185756 -0.136306 -0.482636 -0.506992 0.239850 0.183532 0.193711 0.178504 0.199404 0.189109 0.193366 -0.366300 -0.458718 0.253645 0.257045 0.178844 0.182341 0.177855 0.129949 1.00000 0.1541 0.3825 -0.5175 0.6617 -48.5609 -49.8267 -53.5551 -0.0609 0.4564 0.7231 2.0867 0.8209 -2.9076 -0.0609 0.4564 0.7231 3.2271 5.1010 -2.5266 -1.8293 -6.5180 0.3020 -0.4173 2.3725 2.9399 -1.2161 -895.4672 -744.3499 -240.7626 0.4581 8.8624 -0.3638 9.6411 0.3623 1.8242 -271.9758 -195.5313 -166.7835 1.2269 -0.2804 -0.6394 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-371.362929 RMSD=8.949e-09 Dipole=-0.2478396,-0.0391162,0.0693616 Quadrupole=-2.0519162,0.4972242,1.554692,0.7856155,0.2785313,0.0146293 PG=C01 [X(C8H20N1)] 0 -0.483106227 -0.9004506401 -0.0007898874 0 0.1787717188 -0.3028180471 1.2329499645 0 -0.4299215796 -0.9245085721 2.48329582 0 0.0429901694 1.2118516689 1.2636967672 0 1.2386581004 -0.5847479543 1.1570161119 0 -0.2990639345 -2.0135172545 2.5322689879 0 0.0675328135 -0.4942541585 3.3630516094 0 -1.5045267487 -0.6915623047 2.5526825264 0 0.6240634074 1.7149017245 0.4801832832 0 -1.0120805542 1.5183339237 1.1830139502 0 0.4217877233 1.5684998462 2.2313643353 0 -0.1845182476 -0.1738010393 -1.302315114 0 -1.0898374903 -0.6935233184 -2.4086480391 0 1.2917690605 -0.2243176261 -1.6547430463 0 -0.4734691718 0.8649636087 -1.1047928808 0 -2.1475226375 -0.6671942215 -2.1058711957 0 -0.9747226448 -0.0378740859 -3.283030961 0 -0.8352287654 -1.7159419185 -2.7231838938 0 1.9229741856 0.220571169 -0.8730805257 0 1.6380647511 -1.250602319 -1.8466764304 0 1.4436581521 0.356164977 -2.5754496934 0 -0.2648297672 -2.3935141383 -0.0947460211 0 -1.5463239187 -3.1734150186 0.1096487926 0 0.4961284737 -2.6633811044 0.6460864597 0 0.1619563364 -2.6104573504 -1.0792911841 0 -1.3263067505 -4.2475366671 0.0337845724 0 -1.986307272 -2.9832229358 1.0993857711 0 -2.2901757439 -2.9223766013 -0.6610243489 0 -1.4909256286 -0.7558677422 0.1447837099 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C8H20N)] RPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:-.4831,-.9005,-.0008;.1788,-.3028,1.2329;-.4299,-.9245,2.4833;.043,1.2119,1.2637;1.2387,-.5847,1.157;-.2991,-2.0135,2.5323;.0675,-.4943,3.3631;-1.5045,-.6916,2.5527;.6241,1.7149,.4802;-1.0121,1.5183,1.183;.4218,1.5685,2.2314;-.1845,-.1738,-1.3023;-1.0898,-.6935,-2.4086;1.2918,-.2243,-1.6547;-.4735,.865,-1.1048;-2.1475,-.6672,-2.1059;-.9747,-.0379,-3.283;-.8352,-1.7159,-2.7232;1.923,.2206,-.8731;1.6381,-1.2506,-1.8467;1.4437,.3562,-2.5755;-.2648,-2.3935,-.0947;-1.5463,-3.1734,.1096;.4961,-2.6634,.6461;.162,-2.6105,-1.0793;-1.3263,-4.2475,.0338;-1.9863,-2.9832,1.0994;-2.2902,-2.9224,-.661;-1.4909,-.7559,.1448; chk=DIPEA_acid.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA_acid.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 559 A 559 799 624 37 37 533.4239727128 29 29 29 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) -0.0256920211 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.522288 0.000000 2.484771 1.523277 0.000000 2.517444 1.521054 2.505015 0.000000 2.098727 1.099368 2.158382 2.160734 0.000000 2.772936 2.200693 1.097935 3.482712 2.509440 0.000000 3.432729 2.141578 1.098431 2.705308 2.499263 1.769959 0.000000 2.758107 2.174008 1.101751 2.771151 3.079668 1.789168 1.779607 0.000000 2.880491 2.199122 3.477043 1.097542 2.474716 4.354805 3.674374 3.823247 0.000000 2.744399 2.176515 2.827918 1.101642 3.080496 3.847448 3.157315 2.646155 1.791529 0.000000 3.449212 2.134881 2.646501 1.098666 2.541255 3.666199 2.379321 2.986941 1.768893 1.776945 0.000000 1.520244 2.564409 3.867122 2.925100 2.870996 4.254611 4.683147 4.107494 2.719982 3.118500 3.986240 0.000000 2.491731 3.875985 4.941655 4.289507 4.260010 5.174975 5.889969 4.978632 4.133197 4.218814 5.378799 1.521081 0.000000 2.518511 3.095755 4.536282 3.484153 2.835264 4.823179 5.172029 5.073462 2.960458 4.049373 4.367252 1.518612 2.541766 0.000000 2.082211 2.693357 4.009799 2.448837 3.185722 4.641583 4.701254 4.106456 2.106922 2.439478 3.525109 1.096148 2.123400 2.145937 0.000000 2.693707 4.085602 4.906813 4.436569 4.703132 5.171241 5.903007 4.702782 4.477024 4.108835 5.514644 2.177734 1.100484 3.496911 2.480347 0.000000 3.429115 4.668493 5.859476 4.823929 4.991207 6.178786 6.742773 5.896062 4.448609 4.729560 5.910942 2.136852 1.098942 2.796975 2.410621 1.776854 0.000000 2.863642 4.321587 5.281863 5.023790 4.542748 5.291107 6.272939 5.415910 4.915464 5.074465 6.075788 2.195562 1.099590 2.809026 3.067757 1.789710 1.774486 0.000000 2.794066 2.784159 4.255889 3.013767 2.288694 4.639505 4.679578 4.931085 2.398232 3.811333 3.702438 2.186618 3.502937 1.098791 2.492363 4.344749 3.777738 3.844561 0.000000 2.833597 3.537221 4.809528 4.275788 3.102428 4.848677 5.493624 5.435326 3.903420 4.885622 5.104614 2.185781 2.840352 1.100009 3.079705 3.839039 3.218770 2.664955 1.787013 0.000000 3.452590 4.066707 5.544487 4.175298 3.854691 5.894172 6.154895 6.007268 3.443079 4.637600 5.061565 2.133704 2.747411 1.098968 2.469228 3.763555 2.550393 3.083631 1.773750 1.774995 0.000000 1.511857 2.516062 2.971789 3.865072 2.664398 2.654577 3.959043 3.382657 4.242612 4.182536 4.645405 2.528201 2.987432 3.092249 3.417807 3.251052 4.027176 2.773652 3.496532 2.827811 4.078426 0.000000 2.511771 3.532434 3.455161 4.805030 3.943894 2.961437 4.512989 3.482780 5.361298 4.842524 5.555258 3.584109 3.563715 4.457020 4.351366 3.398693 4.654957 3.264173 4.951861 4.202945 5.348615 1.514018 0.000000 2.117846 2.453035 2.693805 3.950216 2.265638 2.147636 3.502957 3.394967 4.383292 4.477692 4.519674 3.233815 3.965732 3.446141 4.056466 4.306614 4.949207 3.744614 3.558221 3.084450 4.515946 1.095773 2.172444 0.000000 2.122120 3.266794 3.985570 4.484840 3.203725 3.689477 4.921549 4.432895 4.621064 4.852144 5.337756 2.471250 2.647416 2.702089 3.533124 3.188076 3.573051 2.120594 3.340424 2.148716 3.561193 1.094778 2.156089 1.758238 0.000000 3.451835 4.389085 4.224468 5.761300 4.610501 3.505495 5.207105 4.361372 6.289188 5.887676 6.458442 4.436684 4.318843 5.088392 5.306727 4.251044 5.370860 3.775050 5.598591 4.615761 5.972845 2.140246 1.099045 2.491131 2.476670 0.000000 2.794269 3.448185 2.928455 4.663014 4.019503 2.416666 3.941752 2.756065 5.410159 4.606531 5.272426 4.111868 4.284003 5.093385 4.685683 3.957733 5.376240 4.188439 5.425625 4.981699 6.034947 2.176509 1.099699 2.543672 3.082308 1.780336 0.000000 2.790984 4.067546 4.163985 5.122505 4.606783 3.871392 5.258113 3.990199 5.594595 4.975331 5.990712 3.521323 3.076164 4.593183 4.223896 2.682122 4.114084 2.797295 5.260582 4.430764 5.324977 2.168500 1.100124 3.088545 2.507029 1.779846 1.787479 0.000000 1.028492 2.043832 2.573482 2.734371 2.916252 2.949967 3.585315 2.408796 3.269614 2.545429 3.662646 2.034600 2.585493 3.356223 2.285553 2.346152 3.540042 3.094660 3.693805 3.741825 4.153079 2.059750 2.418437 2.799696 2.769455 3.497309 2.473414 2.445790 0.000000 C8H20N(1+) 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/CRV:9.4/rA:29nN4CCCHHHHHHHCCCHHHHHHHCCHHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;s1;/rC:.0308,.1337,-.1509;1.338,-.5417,.2394;2.4931,.4248,.0112;1.555,-1.8327,-.535;1.2419,-.7578,1.313;2.4081,1.347,.6009;3.4262,-.0715,.3107;2.5764,.6903,-1.0549;.8479,-2.6263,-.2611;1.4988,-1.6591,-1.6215;2.5645,-2.2015,-.307;-1.1662,-.7983,-.2496;-2.3406,-.0721,-.8876;-1.5023,-1.4341,1.0879;-.845,-1.5781,-.9498;-2.0512,.3982,-1.8395;-3.1251,-.8108,-1.1032;-2.7763,.6942,-.2303;-.6629,-2.0129,1.4975;-1.8156,-.6896,1.8346;-2.3416,-2.1271,.9359;-.245,1.3623,.6858;-.1564,2.6383,-.1242;.4667,1.3611,1.519;-1.2431,1.2553,1.1229;-.3622,3.4939,.5343;.8433,2.7756,-.5614;-.8999,2.6454,-.935;.1796,.4582,-1.1155; 1.6572977 1.3830554 0.9158777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 622 622 622 623 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -371.211729784443 -371.223241612093 -0.011511827650 -371.222966167578 0.000275444516 -371.223576711436 -0.000610543858 -371.223579784872 -0.000003073436 -371.223580581773 -0.000000796901 -371.223580601094 -0.000000019321 -371.223580601647 -0.000000000553 -371.223580601779 -0.000000000132 -371.223580602 9 3.687623702993e+02 -1.912039304182e+03 6.386571260741e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526407826 LenY= 7526017826 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. PT1353S Wed Dec 3 17:25:46 2025 -14.49538 -10.28425 -10.28238 -10.27124 -10.22083 -10.21982 -10.21963 -10.21944 -10.21884 -1.02970 -0.83628 -0.81925 -0.77102 -0.72095 -0.71585 -0.66671 -0.63570 -0.61687 -0.54618 -0.51804 -0.50975 -0.48585 -0.45765 -0.44458 -0.43023 -0.42756 -0.41409 -0.40317 -0.39948 -0.39156 -0.38940 -0.38588 -0.36859 -0.36682 -0.35773 -0.35722 -0.34848 0.03748 0.05901 0.06229 0.06695 0.08354 0.08485 0.08880 0.09604 0.10320 0.10533 0.11945 0.12542 0.13525 0.13789 0.14181 0.14737 0.15053 0.15598 0.15820 0.16489 0.16728 0.17380 0.18272 0.18696 0.19453 0.20565 0.21557 0.22834 0.23541 0.23884 0.26208 0.27228 0.27849 0.28751 0.28969 0.29952 0.30745 0.31241 0.32206 0.32656 0.34418 0.35873 0.37331 0.38639 0.39508 0.39625 0.40262 0.41316 0.41618 0.42413 0.42764 0.43406 0.43871 0.44626 0.44848 0.45081 0.45496 0.45576 0.45905 0.46840 0.47384 0.47550 0.48250 0.48551 0.49020 0.49523 0.50480 0.51219 0.52716 0.53662 0.54543 0.55132 0.55602 0.56372 0.57030 0.59354 0.61344 0.61858 0.61991 0.64689 0.66417 0.67708 0.70326 0.72754 0.73680 0.74364 0.75419 0.77170 0.78643 0.79872 0.80563 0.82020 0.82857 0.83604 0.85424 0.86814 0.87376 0.88068 0.90671 0.91143 0.92769 0.93733 0.94357 0.94601 0.96241 0.96548 0.97125 0.97976 0.98852 0.99476 1.01122 1.01906 1.02563 1.03426 1.03986 1.05634 1.07700 1.08210 1.08764 1.09981 1.10409 1.10955 1.11318 1.13235 1.14096 1.15230 1.15848 1.16799 1.18011 1.19285 1.19636 1.21130 1.22910 1.23627 1.24813 1.26610 1.26776 1.28107 1.28897 1.29707 1.31009 1.31262 1.31922 1.33138 1.34550 1.35151 1.36756 1.37897 1.38357 1.40794 1.41060 1.41652 1.42346 1.43322 1.44344 1.44879 1.45108 1.45749 1.46039 1.46885 1.47728 1.49478 1.50201 1.50937 1.52323 1.52649 1.53313 1.53855 1.54145 1.55613 1.56684 1.57596 1.58345 1.59103 1.59478 1.60238 1.61510 1.62446 1.64332 1.64671 1.67631 1.68011 1.68483 1.70259 1.71553 1.72303 1.74652 1.78305 1.79057 1.81261 1.84009 1.85358 1.87791 1.88253 1.91230 1.94886 1.98435 1.99181 2.02390 2.03210 2.06778 2.08128 2.09980 2.12080 2.13326 2.14754 2.16655 2.17652 2.20856 2.22966 2.24457 2.26198 2.27454 2.32074 2.33412 2.37055 2.44830 2.47138 2.48050 2.49825 2.50233 2.51532 2.52122 2.54628 2.55257 2.55892 2.56651 2.58472 2.59661 2.61104 2.62247 2.62968 2.63970 2.65961 2.66607 2.70787 2.71151 2.73920 2.76883 2.76893 2.77664 2.78585 2.79482 2.80756 2.80865 2.81766 2.82949 2.83515 2.85226 2.85748 2.86059 2.86306 2.88611 2.89668 2.91609 2.93410 2.93954 2.94816 2.96794 2.97951 2.98653 2.99645 3.00241 3.01177 3.02687 3.03316 3.04207 3.04696 3.06299 3.06529 3.08124 3.08713 3.09744 3.10625 3.11095 3.12731 3.12952 3.14150 3.14406 3.16901 3.17101 3.17621 3.19659 3.20005 3.21474 3.22210 3.24017 3.24507 3.25449 3.26363 3.27557 3.27803 3.28899 3.31374 3.32778 3.33820 3.34303 3.35387 3.36408 3.36948 3.37145 3.38912 3.39865 3.40711 3.41584 3.43092 3.44293 3.44556 3.46995 3.48813 3.49513 3.50068 3.50821 3.52938 3.53267 3.53795 3.54727 3.55882 3.56807 3.57707 3.58205 3.60571 3.60614 3.61641 3.62883 3.63919 3.64900 3.66107 3.67351 3.67782 3.69211 3.70842 3.72235 3.73390 3.74461 3.74993 3.76739 3.77988 3.79787 3.80424 3.82254 3.83228 3.83891 3.87205 3.87232 3.87898 3.89373 3.89581 3.90578 3.91876 3.93095 3.94184 3.95426 3.95488 3.97612 3.97859 3.99465 4.00152 4.00683 4.01208 4.02643 4.03417 4.03535 4.05103 4.06449 4.06621 4.07716 4.08266 4.09159 4.10752 4.11226 4.11635 4.11830 4.13113 4.13997 4.15030 4.15338 4.16398 4.17496 4.17712 4.18049 4.19215 4.19804 4.20755 4.21462 4.22581 4.23411 4.24120 4.24988 4.26616 4.27779 4.29300 4.30054 4.31036 4.33484 4.35261 4.35930 4.36833 4.37672 4.38551 4.39794 4.41767 4.43756 4.44424 4.45483 4.47419 4.48384 4.49811 4.50847 4.53389 4.53436 4.55721 4.58116 4.59912 4.61643 4.62957 4.64048 4.65182 4.65871 4.66103 4.68021 4.69285 4.70178 4.71249 4.71807 4.73590 4.74713 4.76771 4.77981 4.78732 4.80086 4.81137 4.81541 4.82691 4.83489 4.84875 4.86733 4.89069 4.90134 4.91448 4.92723 4.94074 4.94542 4.96264 4.96397 4.98274 4.99576 5.03262 5.04381 5.10759 5.11794 5.13212 5.14032 5.14997 5.17804 5.19024 5.19221 5.21736 5.23425 5.25957 5.27676 5.28603 5.30772 5.32146 5.32972 5.33221 5.33994 5.34858 5.35944 5.37417 5.37695 5.38530 5.39280 5.40886 5.42496 5.43186 5.43912 5.44521 5.48323 5.48976 5.50622 5.50962 5.52325 5.53499 5.55115 5.56002 5.57965 5.59027 5.59914 5.60431 5.61475 5.65102 5.66547 5.68221 5.69301 5.69431 5.70193 5.72553 5.73787 5.74977 5.78084 5.78287 5.78602 5.82034 5.82244 5.89456 5.92188 5.95125 6.04189 6.08205 6.16633 6.26019 6.75651 23.22631 23.24798 23.49533 23.66123 23.69496 23.71566 23.77657 23.79568 33.25175 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H H 0.172710 0.075221 -0.297593 -0.300931 0.110249 0.103582 0.110336 0.103802 0.105745 0.106981 0.105067 0.060182 -0.284654 -0.290172 0.105900 0.107102 0.111543 0.097344 0.101795 0.098088 0.109709 -0.064861 -0.286280 0.119695 0.113779 0.105689 0.104772 0.106862 0.188340 1.00000 0.1554 0.3690 -0.5004 0.6409 -48.6469 -49.9549 -53.2558 -0.0862 0.4409 0.7592 1.9723 0.6643 -2.6366 -0.0862 0.4409 0.7592 3.0231 4.4713 -2.4630 -1.9575 -6.4611 0.5526 -0.1402 2.5288 3.0167 -1.4999 -898.5208 -749.0911 -240.7513 -0.3305 8.2112 0.3543 10.2700 0.3757 2.0174 -272.4449 -196.1383 -167.3243 1.5032 0.3968 -0.8880 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 1 1 Version=ES64L-G16RevC.02 State=1-A HF=-371.2235806 RMSD=4.945e-09 Dipole=-0.2394837,-0.0372069,0.0695208 Quadrupole=-1.931186,0.4665216,1.4646643,0.6454949,0.2910096,0.0316505 PG=C01 [X(C8H20N1)] 0 -0.483106227 -0.9004506401 -0.0007898874 0 0.1787717188 -0.3028180471 1.2329499645 0 -0.4299215796 -0.9245085721 2.48329582 0 0.0429901694 1.2118516689 1.2636967672 0 1.2386581004 -0.5847479543 1.1570161119 0 -0.2990639345 -2.0135172545 2.5322689879 0 0.0675328135 -0.4942541585 3.3630516094 0 -1.5045267487 -0.6915623047 2.5526825264 0 0.6240634074 1.7149017245 0.4801832832 0 -1.0120805542 1.5183339237 1.1830139502 0 0.4217877233 1.5684998462 2.2313643353 0 -0.1845182476 -0.1738010393 -1.302315114 0 -1.0898374903 -0.6935233184 -2.4086480391 0 1.2917690605 -0.2243176261 -1.6547430463 0 -0.4734691718 0.8649636087 -1.1047928808 0 -2.1475226375 -0.6671942215 -2.1058711957 0 -0.9747226448 -0.0378740859 -3.283030961 0 -0.8352287654 -1.7159419185 -2.7231838938 0 1.9229741856 0.220571169 -0.8730805257 0 1.6380647511 -1.250602319 -1.8466764304 0 1.4436581521 0.356164977 -2.5754496934 0 -0.2648297672 -2.3935141383 -0.0947460211 0 -1.5463239187 -3.1734150186 0.1096487926 0 0.4961284737 -2.6633811044 0.6460864597 0 0.1619563364 -2.6104573504 -1.0792911841 0 -1.3263067505 -4.2475366671 0.0337845724 0 -1.986307272 -2.9832229358 1.0993857711 0 -2.2901757439 -2.9223766013 -0.6610243489 0 -1.4909256286 -0.7558677422 0.1447837099